ZINC00001238 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.2425 5.5334 -5.3283 C 0 0 0 0 0 0 0.0446 5.1517 -4.8996 C 0 0 0 0 0 0 0.2232 4.5821 -3.6228 C 0 0 0 0 0 0 -0.8841 4.3930 -2.7700 C 0 0 0 0 0 0 -2.1716 4.7697 -3.2038 C 0 0 0 0 0 0 -2.3514 5.3379 -4.4808 C 0 0 0 0 0 0 -0.6837 3.8603 -1.4363 C 0 0 0 0 0 0 -1.1614 2.6656 -1.1581 N 0 3 0 0 0 0 -0.8603 1.9839 0.1478 C 0 0 0 0 0 0 0.6245 1.6376 0.1357 C 0 0 0 0 0 0 1.5339 2.5571 0.2442 N 0 0 0 0 0 0 1.1586 3.9150 0.3348 C 0 0 0 0 0 0 0.1144 4.5549 -0.4181 C 0 0 0 0 0 0 -0.1578 5.9230 -0.2004 C 0 0 0 0 0 0 0.5945 6.6682 0.7248 C 0 0 0 0 0 0 1.6328 6.0537 1.4438 C 0 0 0 0 0 0 1.9098 4.6893 1.2446 C 0 0 0 0 0 0 0.2492 8.3400 0.9716 Cl 0 0 0 0 0 0 0.8720 0.2813 -0.0071 N 0 0 0 0 0 0 2.2020 -0.2958 -0.0803 C 0 0 0 0 0 0 2.1398 -1.7935 -0.2836 C 0 0 0 0 0 0 2.0618 -2.7304 0.8985 C 0 0 0 0 0 0 3.3249 -2.6583 0.0742 C 0 0 0 0 0 0 -1.6758 1.9215 -2.0113 O 0 5 0 0 0 0 -1.3822 5.9600 -6.3121 H 0 0 0 0 0 0 0.8946 5.2836 -5.5525 H 0 0 0 0 0 0 1.2081 4.2762 -3.3050 H 0 0 0 0 0 0 -3.0226 4.5955 -2.5630 H 0 0 0 0 0 0 -3.3434 5.6080 -4.8109 H 0 0 0 0 0 0 -1.5130 1.1145 0.2314 H 0 0 0 0 0 0 -1.0993 2.6643 0.9645 H 0 0 0 0 0 0 -0.9487 6.4157 -0.7446 H 0 0 0 0 0 0 2.2155 6.6281 2.1506 H 0 0 0 0 0 0 2.7079 4.2248 1.8059 H 0 0 0 0 0 0 0.1182 -0.3274 -0.3007 H 0 0 0 0 0 0 2.7466 0.1539 -0.9123 H 0 0 0 0 0 0 2.7546 -0.0669 0.8323 H 0 0 0 0 0 0 1.5995 -2.0959 -1.1798 H 0 0 0 0 0 0 2.0852 -2.2924 1.8947 H 0 0 0 0 0 0 1.4422 -3.6191 0.7950 H 0 0 0 0 0 0 3.5486 -3.4992 -0.5795 H 0 0 0 0 0 0 4.1906 -2.1744 0.5228 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 13 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 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 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 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M CHG 2 8 1 24 -1 M END > ZINC00001238 > -29.1165 > 9.21437e-05 > 1 > ZINC00001238-0 $$$$ ZINC00003422 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.6737 2.2414 4.8482 C 0 0 0 0 0 0 1.6504 1.2728 4.2304 C 0 0 0 0 0 0 0.8959 1.8562 3.0218 C 0 0 0 0 0 0 1.2014 2.9758 2.6094 O 0 0 0 0 0 0 -0.0805 1.1106 2.4444 N 0 0 0 0 0 0 -0.8226 1.5932 1.2563 C 0 0 2 0 0 0 -0.7779 2.6841 1.2416 H 0 0 0 0 0 0 -2.3319 1.2551 1.2903 C 0 0 0 0 0 0 -2.9362 1.3058 2.6869 C 0 0 0 0 0 0 -3.9664 2.2277 2.9717 C 0 0 0 0 0 0 -4.5348 2.2791 4.2584 C 0 0 0 0 0 0 -4.0761 1.4107 5.2653 C 0 0 0 0 0 0 -3.0486 0.4910 4.9872 C 0 0 0 0 0 0 -2.4707 0.4292 3.7001 C 0 0 0 0 0 0 -1.3819 -0.5420 3.4365 C 0 0 0 0 0 0 -0.2927 -0.1904 2.8297 N 0 0 0 0 0 0 -1.4811 -1.9603 3.8459 C 0 0 0 0 0 0 -2.7385 -2.6003 3.8087 C 0 0 0 0 0 0 -2.8394 -3.9500 4.1985 C 0 0 0 0 0 0 -1.6917 -4.6535 4.6179 C 0 0 0 0 0 0 -0.4376 -4.0100 4.6479 C 0 0 0 0 0 0 -0.3261 -2.6604 4.2604 C 0 0 0 0 0 0 -1.7931 -5.9355 4.9882 N 0 0 0 0 0 0 -4.7736 1.4721 6.8410 Cl 0 0 0 0 0 0 -0.1560 1.0787 -0.0309 C 0 0 0 0 0 0 3.4398 2.5196 4.1234 H 0 0 0 0 0 0 2.1914 3.1581 5.1899 H 0 0 0 0 0 0 3.1731 1.7880 5.7039 H 0 0 0 0 0 0 0.9227 0.9874 4.9902 H 0 0 0 0 0 0 2.1587 0.3614 3.9151 H 0 0 0 0 0 0 -2.8732 1.9201 0.6166 H 0 0 0 0 0 0 -2.4944 0.2488 0.9014 H 0 0 0 0 0 0 -4.3251 2.9019 2.2074 H 0 0 0 0 0 0 -5.3223 2.9861 4.4760 H 0 0 0 0 0 0 -2.7019 -0.1654 5.7723 H 0 0 0 0 0 0 -3.6234 -2.0731 3.4830 H 0 0 0 0 0 0 -3.8032 -4.4369 4.1708 H 0 0 0 0 0 0 0.4469 -4.5416 4.9667 H 0 0 0 0 0 0 0.6391 -2.1754 4.2880 H 0 0 0 0 0 0 -0.9828 -6.4766 5.2540 H 0 0 0 0 0 0 -2.6691 -6.4356 4.9404 H 0 0 0 0 0 0 -0.1717 -0.0105 -0.0793 H 0 0 0 0 0 0 0.8856 1.3979 -0.0833 H 0 0 0 0 0 0 -0.6618 1.4623 -0.9169 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 2 0 0 0 3 5 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00003422 > 6_S_5_8_25_7 > 24.0366 > 9.48711e-05 > 1 > 6_S_5_8_25_7 > 6_S_5_8_25_7 > ZINC00003422-1 $$$$ ZINC00014767 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.4166 -7.3252 -0.8034 C 0 0 0 0 0 0 -1.3098 -6.8732 0.3662 C 0 0 0 0 0 0 -2.8204 -7.0370 0.0283 C 0 0 0 0 0 0 -3.5593 -5.7153 0.3888 C 0 0 0 0 0 0 -2.4202 -4.7526 0.6210 C 0 0 0 0 0 0 -1.1839 -5.3886 0.6098 C 0 0 0 0 0 0 0.0033 -4.6674 0.8325 C 0 0 0 0 0 0 -0.0826 -3.2764 1.0587 C 0 0 0 0 0 0 -1.3408 -2.6161 1.0556 C 0 0 0 0 0 0 -2.5218 -3.3676 0.8503 C 0 0 0 0 0 0 -1.4390 -1.1393 1.3071 C 0 0 0 0 0 0 -2.4074 -0.6673 1.9001 O 0 0 0 0 0 0 -0.4485 -0.4185 0.7552 N 0 0 0 0 0 0 -0.2123 0.9818 0.8059 C 0 0 0 0 0 0 0.6845 1.5222 -0.1415 C 0 0 0 0 0 0 0.9800 2.8994 -0.1409 C 0 0 0 0 0 0 0.3875 3.7476 0.8117 C 0 0 0 0 0 0 -0.4986 3.2178 1.7666 C 0 0 0 0 0 0 -0.7966 1.8410 1.7692 C 0 0 0 0 0 0 0.6736 5.0700 0.8114 F 0 0 0 0 0 0 -4.4654 -5.2414 -0.7621 C 0 0 0 0 0 0 -4.3827 -5.8769 1.6781 C 0 0 0 0 0 0 -0.9435 -7.6498 1.6428 C 0 0 0 0 0 0 0.6400 -7.1746 -0.5815 H 0 0 0 0 0 0 -0.5584 -8.3838 -1.0222 H 0 0 0 0 0 0 -0.6419 -6.7656 -1.7120 H 0 0 0 0 0 0 -2.9188 -7.2063 -1.0448 H 0 0 0 0 0 0 -3.2676 -7.9139 0.4979 H 0 0 0 0 0 0 0.9591 -5.1703 0.8419 H 0 0 0 0 0 0 0.8264 -2.7261 1.2532 H 0 0 0 0 0 0 -3.4882 -2.8836 0.8709 H 0 0 0 0 0 0 0.1856 -0.9617 0.1930 H 0 0 0 0 0 0 1.1498 0.8890 -0.8828 H 0 0 0 0 0 0 1.6615 3.3111 -0.8703 H 0 0 0 0 0 0 -0.9483 3.8704 2.5000 H 0 0 0 0 0 0 -1.4723 1.4682 2.5246 H 0 0 0 0 0 0 -5.2490 -5.9693 -0.9735 H 0 0 0 0 0 0 -4.9521 -4.2954 -0.5237 H 0 0 0 0 0 0 -3.8946 -5.0917 -1.6793 H 0 0 0 0 0 0 -3.7597 -6.2147 2.5067 H 0 0 0 0 0 0 -4.8375 -4.9324 1.9786 H 0 0 0 0 0 0 -5.1852 -6.6034 1.5494 H 0 0 0 0 0 0 -1.5675 -7.3458 2.4837 H 0 0 0 0 0 0 -1.0734 -8.7235 1.5059 H 0 0 0 0 0 0 0.0942 -7.4766 1.9290 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 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 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 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC00014767 > 10.6884 > 0.00011656 > 1 > ZINC00014767-2 $$$$ ZINC00016409 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -0.6114 3.1923 -0.0724 C 0 0 0 0 0 0 0.7828 3.1319 -0.3716 C 0 0 0 0 0 0 1.2542 1.9028 0.0080 C 0 0 0 0 0 0 0.1758 1.2328 0.5538 N 0 0 0 0 0 0 0.2361 0.3058 0.9520 H 0 0 0 0 0 0 -0.9670 2.0041 0.5024 C 0 0 0 0 0 0 2.6005 1.3371 -0.0640 C 0 0 0 0 0 0 3.5812 2.1542 -0.0828 N 0 0 0 0 0 0 4.9421 1.6446 -0.1012 C 0 0 0 0 0 0 5.2745 0.9215 1.2174 C 0 0 0 0 0 0 4.7370 -0.2235 1.5058 N 0 0 0 0 0 0 3.8123 -0.8336 0.6409 C 0 0 0 0 0 0 2.7981 -0.1481 -0.1024 C 0 0 0 0 0 0 1.9470 -0.9038 -0.9430 C 0 0 0 0 0 0 2.0582 -2.3016 -1.0283 C 0 0 0 0 0 0 3.0318 -2.9728 -0.2730 C 0 0 0 0 0 0 3.8992 -2.2397 0.5549 C 0 0 0 0 0 0 0.9943 -3.1906 -2.0530 Cl 0 0 0 0 0 0 6.1530 1.5949 2.0664 N 0 0 0 0 0 0 6.4488 3.0240 2.0565 C 0 0 0 0 0 0 7.0829 3.3473 3.4110 C 0 0 0 0 0 0 7.6998 2.0217 3.8380 C 0 0 0 0 0 0 6.7346 0.9884 3.2566 C 0 0 0 0 0 0 -1.2780 4.0239 -0.2524 H 0 0 0 0 0 0 1.3888 3.9060 -0.8208 H 0 0 0 0 0 0 -1.9139 1.6450 0.8817 H 0 0 0 0 0 0 5.1014 0.9668 -0.9428 H 0 0 0 0 0 0 5.6311 2.4647 -0.2945 H 0 0 0 0 0 0 1.1944 -0.4069 -1.5388 H 0 0 0 0 0 0 3.1168 -4.0480 -0.3321 H 0 0 0 0 0 0 4.6492 -2.7656 1.1285 H 0 0 0 0 0 0 7.1542 3.2349 1.2518 H 0 0 0 0 0 0 5.5500 3.6194 1.8853 H 0 0 0 0 0 0 6.3046 3.6342 4.1199 H 0 0 0 0 0 0 7.8062 4.1617 3.3587 H 0 0 0 0 0 0 7.8190 1.9309 4.9182 H 0 0 0 0 0 0 8.6828 1.9075 3.3789 H 0 0 0 0 0 0 5.9340 0.7679 3.9645 H 0 0 0 0 0 0 7.2398 0.0508 3.0206 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 1 0 0 0 4 6 1 0 0 0 6 26 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 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 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00016409 > 49.6406 > 7.79663e-05 > 1 > ZINC00016409-3 $$$$ ZINC00017348 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.9346 5.6015 0.6461 C 0 0 0 0 0 0 3.6189 6.3614 0.5965 C 0 0 0 0 0 0 3.5675 7.6948 0.7728 C 0 0 0 0 0 0 2.2823 8.5132 0.7344 C 0 0 0 0 0 0 1.1183 7.6712 0.4827 N 0 0 0 0 0 0 1.1381 6.3355 0.3032 C 0 0 0 0 0 0 2.3606 5.6214 0.3481 C 0 0 0 0 0 0 2.3395 4.2207 0.1548 C 0 0 0 0 0 0 1.1326 3.5244 -0.0802 C 0 0 0 0 0 0 -0.0713 4.2602 -0.1194 C 0 0 0 0 0 0 -0.0705 5.6539 0.0701 C 0 0 0 0 0 0 1.1313 2.0629 -0.2798 C 0 0 0 0 0 0 0.1403 1.2512 0.3179 C 0 0 0 0 0 0 0.1377 -0.1466 0.1294 C 0 0 0 0 0 0 1.1319 -0.7502 -0.6643 C 0 0 0 0 0 0 2.1229 0.0451 -1.2647 C 0 0 0 0 0 0 2.1213 1.4393 -1.0729 C 0 0 0 0 0 0 3.0792 -0.5310 -2.0291 F 0 0 0 0 0 0 -0.8883 -0.9640 0.7538 C 0 0 0 0 0 0 -1.7051 -1.6142 1.2507 N 0 0 0 0 0 0 2.3869 9.5559 -0.3876 C 0 0 0 0 0 0 2.0971 9.2168 2.0864 C 0 0 0 0 0 0 5.1197 5.0960 -0.3020 H 0 0 0 0 0 0 5.7734 6.2719 0.8352 H 0 0 0 0 0 0 4.9165 4.8581 1.4434 H 0 0 0 0 0 0 4.4786 8.2463 0.9548 H 0 0 0 0 0 0 0.2232 8.1354 0.4411 H 0 0 0 0 0 0 3.2604 3.6605 0.1953 H 0 0 0 0 0 0 -1.0093 3.7587 -0.3065 H 0 0 0 0 0 0 -1.0041 6.1952 0.0328 H 0 0 0 0 0 0 -0.6220 1.7041 0.9370 H 0 0 0 0 0 0 1.1408 -1.8201 -0.8167 H 0 0 0 0 0 0 2.8875 2.0314 -1.5516 H 0 0 0 0 0 0 1.4927 10.1775 -0.4428 H 0 0 0 0 0 0 3.2380 10.2210 -0.2363 H 0 0 0 0 0 0 2.5149 9.0774 -1.3596 H 0 0 0 0 0 0 2.0160 8.4937 2.8992 H 0 0 0 0 0 0 2.9392 9.8714 2.3143 H 0 0 0 0 0 0 1.1948 9.8289 2.1003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 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 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 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 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 19 20 3 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00017348 > -6.24499 > 0.00010957 > 1 > ZINC00017348-4 $$$$ ZINC00018144 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 8.2644 -4.7391 -0.4050 C 0 0 0 0 0 0 8.8961 -3.3473 -0.4966 C 0 0 0 0 0 0 7.8721 -2.3680 -0.4764 O 0 0 0 0 0 0 8.2089 -1.0608 -0.5477 C 0 0 0 0 0 0 9.3680 -0.6568 -0.6308 O 0 0 0 0 0 0 7.0387 -0.1703 -0.5154 C 0 0 0 0 0 0 6.9201 1.2071 -0.5598 C 0 0 0 0 0 0 5.4933 1.3835 -0.4899 C 0 0 0 0 0 0 4.7422 2.5951 -0.4966 C 0 0 0 0 0 0 3.3273 2.5418 -0.4161 C 0 0 0 0 0 0 2.6267 1.3012 -0.3294 C 0 0 0 0 0 0 3.3796 0.1091 -0.3251 C 0 0 0 0 0 0 4.7787 0.1699 -0.4042 C 0 0 0 0 0 0 5.7826 -0.7702 -0.4235 N 0 0 0 0 0 0 5.6847 -1.7746 -0.3804 H 0 0 0 0 0 0 1.2218 1.6102 -0.2637 C 0 0 0 0 0 0 0.0314 0.8529 -0.1687 C 0 0 0 0 0 0 -1.2265 1.4828 -0.1235 C 0 0 0 0 0 0 -1.3162 2.8858 -0.1726 C 0 0 0 0 0 0 -0.1459 3.6617 -0.2672 C 0 0 0 0 0 0 1.1118 3.0288 -0.3124 C 0 0 0 0 0 0 2.3882 3.5716 -0.4039 N 0 0 0 0 0 0 2.6051 4.5549 -0.4535 H 0 0 0 0 0 0 -2.3529 0.7376 -0.0325 F 0 0 0 0 0 0 5.4195 3.9523 -0.5883 C 0 0 0 0 0 0 8.0224 2.2393 -0.6572 C 0 0 0 0 0 0 7.6933 -4.8510 0.5170 H 0 0 0 0 0 0 7.5917 -4.9209 -1.2435 H 0 0 0 0 0 0 9.0315 -5.5134 -0.4185 H 0 0 0 0 0 0 9.4769 -3.2569 -1.4159 H 0 0 0 0 0 0 9.5782 -3.1872 0.3398 H 0 0 0 0 0 0 2.8761 -0.8432 -0.2608 H 0 0 0 0 0 0 0.0865 -0.2241 -0.1302 H 0 0 0 0 0 0 -2.2849 3.3614 -0.1374 H 0 0 0 0 0 0 -0.2175 4.7384 -0.3048 H 0 0 0 0 0 0 6.0052 4.0234 -1.5036 H 0 0 0 0 0 0 4.7041 4.7724 -0.6033 H 0 0 0 0 0 0 6.0702 4.1099 0.2706 H 0 0 0 0 0 0 7.9244 2.8163 -1.5755 H 0 0 0 0 0 0 7.9899 2.9148 0.1962 H 0 0 0 0 0 0 9.0118 1.7874 -0.6670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 22 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00018144 > -0.814466 > 6.70857e-05 > 1 > ZINC00018144-5 $$$$ ZINC00018783 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.6922 4.7318 1.7291 C 0 0 0 0 0 0 1.8912 4.5115 0.7532 C 0 0 1 0 0 0 3.1310 3.9982 1.5489 C 0 0 0 0 0 0 3.4038 2.4612 1.4322 C 0 0 2 0 0 0 3.8512 2.2836 0.4527 H 0 0 0 0 0 0 2.0350 1.6827 1.4502 C 0 0 1 0 0 0 1.4775 2.0906 2.2890 H 0 0 0 0 0 0 1.2922 2.0421 0.1189 C 0 0 2 0 0 0 1.7494 1.4312 -0.6625 H 0 0 0 0 0 0 1.5499 3.5004 -0.3500 C 0 0 1 0 0 0 2.4541 3.4051 -0.9555 H 0 0 0 0 0 0 0.5790 4.2312 -1.2849 C 0 0 0 0 0 0 0.9988 5.7144 -1.1856 C 0 0 0 0 0 0 2.1152 5.8017 -0.1111 C 0 0 1 0 0 0 2.1162 7.0844 0.6222 C 0 0 0 0 0 0 2.1439 8.1526 1.2129 C 0 0 0 0 0 0 3.3345 5.7136 -0.8244 O 0 0 0 0 0 0 -0.1748 1.6062 0.1619 C 0 0 0 0 0 0 -0.2310 0.0874 0.3050 C 0 0 0 0 0 0 0.5204 -0.3920 1.5346 C 0 0 0 0 0 0 -0.0984 -1.2369 2.3875 C 0 0 0 0 0 0 0.5881 -1.8212 3.5375 C 0 0 0 0 0 0 0.0048 -2.4286 4.4315 O 0 0 0 0 0 0 2.0990 -1.6879 3.5725 C 0 0 0 0 0 0 2.5227 -0.2919 3.1027 C 0 0 0 0 0 0 1.9722 0.1286 1.7051 C 0 0 2 0 0 0 2.5663 -0.3686 0.9370 H 0 0 0 0 0 0 4.4969 2.0289 2.4345 C 0 0 0 0 0 0 5.7690 2.8919 2.4293 C 0 0 0 0 0 0 6.6873 2.3413 3.2220 F 0 0 0 0 0 0 0.9562 5.4161 2.5355 H 0 0 0 0 0 0 -0.1746 5.1600 1.2273 H 0 0 0 0 0 0 0.3397 3.8237 2.2059 H 0 0 0 0 0 0 3.0210 4.2683 2.5995 H 0 0 0 0 0 0 4.0214 4.5303 1.2195 H 0 0 0 0 0 0 0.6419 3.8539 -2.3059 H 0 0 0 0 0 0 -0.4532 4.1260 -0.9523 H 0 0 0 0 0 0 1.3241 6.1051 -2.1511 H 0 0 0 0 0 0 0.1271 6.3040 -0.8963 H 0 0 0 0 0 0 2.1615 9.0836 1.7335 H 0 0 0 0 0 0 3.7718 6.5478 -0.7473 H 0 0 0 0 0 0 -0.6889 1.8790 -0.7593 H 0 0 0 0 0 0 -0.7054 2.0935 0.9801 H 0 0 0 0 0 0 -1.2715 -0.2391 0.3344 H 0 0 0 0 0 0 0.2122 -0.3862 -0.5722 H 0 0 0 0 0 0 -1.1171 -1.5518 2.2192 H 0 0 0 0 0 0 2.4552 -1.8771 4.5854 H 0 0 0 0 0 0 2.5294 -2.4548 2.9288 H 0 0 0 0 0 0 2.2109 0.4345 3.8549 H 0 0 0 0 0 0 3.6057 -0.3103 3.1191 H 0 0 0 0 0 0 4.0956 1.9932 3.4474 H 0 0 0 0 0 0 4.8295 1.0297 2.1618 H 0 0 0 0 0 0 6.2021 2.9689 1.4313 H 0 0 0 0 0 0 5.5902 3.8978 2.8091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 1 0 0 0 2 14 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 3 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00018783 > 2_R_14_10_3_1 > 4_S_6_28_3_5 > 6_S_26_8_4_7 > 8_R_10_6_18_9 > 10_R_2_8_12_11 > 14_R_17_2_15_13 > 26_R_20_6_25_27 > 50.0678 > 0.000141914 > 1 > 2_R_14_10_3_1 > 4_S_6_28_3_5 > 6_S_26_8_4_7 > 8_R_10_6_18_9 > 10_R_2_8_12_11 > 14_R_17_2_15_13 > 26_R_20_6_25_27 > 2_R_14_10_3_1 > 4_S_6_28_3_5 > 6_S_26_8_4_7 > 8_R_10_6_18_9 > 10_R_2_8_12_11 > 14_R_17_2_15_13 > 26_R_20_6_25_27 > ZINC00018783-6 $$$$ ZINC00024364 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.5291 1.5662 -2.5391 C 0 0 0 0 0 0 -0.0879 0.8000 -1.2834 C 0 0 0 0 0 0 -1.1536 0.8536 -0.1786 C 0 0 0 0 0 0 1.2629 1.2915 -0.7832 C 0 0 0 0 0 0 1.4189 2.6158 -0.3182 C 0 0 0 0 0 0 2.6755 3.0680 0.1278 C 0 0 0 0 0 0 3.7837 2.2006 0.1054 C 0 0 0 0 0 0 3.6375 0.8757 -0.3515 C 0 0 0 0 0 0 2.3762 0.4235 -0.7883 C 0 0 0 0 0 0 4.7778 -0.0335 -0.3362 C 0 0 0 0 0 0 4.9130 -1.2260 0.3297 C 0 0 0 0 0 0 6.1953 -1.7073 0.1282 N 0 0 0 0 0 0 6.5674 -2.5539 0.5272 H 0 0 0 0 0 0 6.9068 -0.8505 -0.6785 C 0 0 0 0 0 0 6.0283 0.2054 -1.0284 C 0 0 0 0 0 0 6.6000 1.1609 -1.9099 C 0 0 0 0 0 0 7.8905 1.0192 -2.2788 N 0 0 0 0 0 0 8.5909 -0.0214 -1.8405 C 0 0 0 0 0 0 8.1948 -1.0184 -1.0550 N 0 0 0 0 0 0 5.9184 2.1897 -2.4652 N 0 0 0 0 0 0 4.8161 1.8748 -3.3774 C 0 0 0 0 0 0 3.8037 3.0254 -3.5146 C 0 0 0 0 0 0 4.4993 4.3469 -3.8588 C 0 0 0 0 0 0 5.5882 4.6332 -2.8190 C 0 0 0 0 0 0 6.5848 3.4657 -2.7338 C 0 0 0 0 0 0 0.2183 1.4806 -3.3287 H 0 0 0 0 0 0 -1.4681 1.1740 -2.9302 H 0 0 0 0 0 0 -0.6731 2.6272 -2.3344 H 0 0 0 0 0 0 0.0250 -0.2469 -1.5692 H 0 0 0 0 0 0 -1.3382 1.8743 0.1565 H 0 0 0 0 0 0 -2.1019 0.4442 -0.5274 H 0 0 0 0 0 0 -0.8431 0.2712 0.6894 H 0 0 0 0 0 0 0.5771 3.2924 -0.3077 H 0 0 0 0 0 0 2.7939 4.0832 0.4764 H 0 0 0 0 0 0 4.7495 2.5531 0.4368 H 0 0 0 0 0 0 2.2706 -0.5926 -1.1383 H 0 0 0 0 0 0 4.2004 -1.7450 0.9569 H 0 0 0 0 0 0 9.6146 -0.0718 -2.1811 H 0 0 0 0 0 0 5.2434 1.6439 -4.3541 H 0 0 0 0 0 0 4.2984 0.9719 -3.0520 H 0 0 0 0 0 0 3.2519 3.1371 -2.5828 H 0 0 0 0 0 0 3.0633 2.7790 -4.2759 H 0 0 0 0 0 0 3.7746 5.1608 -3.8843 H 0 0 0 0 0 0 4.9435 4.2843 -4.8528 H 0 0 0 0 0 0 5.1307 4.7924 -1.8414 H 0 0 0 0 0 0 6.1152 5.5542 -3.0695 H 0 0 0 0 0 0 7.3168 3.6658 -1.9497 H 0 0 0 0 0 0 7.1451 3.3781 -3.6658 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 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 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 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC00024364 > -60.2392 > 8.85238e-05 > 1 > ZINC00024364-7 $$$$ ZINC00026386 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.4263 2.4716 -1.2875 C 0 0 0 0 0 0 -6.2372 1.6854 0.0364 C 0 0 2 0 0 0 -4.8163 1.0980 0.0070 C 0 0 0 0 0 0 -3.6727 1.9100 -0.1785 C 0 0 0 0 0 0 -2.3718 1.3595 -0.2036 C 0 0 0 0 0 0 -2.2304 -0.0377 -0.0562 C 0 0 0 0 0 0 -3.3582 -0.8628 0.1077 C 0 0 0 0 0 0 -4.6440 -0.2910 0.1311 C 0 0 0 0 0 0 -5.7741 -1.1130 0.2594 N 0 0 0 0 0 0 -7.0489 -0.7174 0.1949 C 0 0 0 0 0 0 -7.9436 -1.5590 0.2369 O 0 0 0 0 0 0 -7.2789 0.6192 0.0888 N 0 0 0 0 0 0 -8.6857 1.0547 0.0681 C 0 0 0 0 0 0 -1.1907 2.2264 -0.3731 C 0 0 0 0 0 0 -0.1217 1.8409 -1.2141 C 0 0 0 0 0 0 1.0061 2.6693 -1.3769 C 0 0 0 0 0 0 1.0795 3.8990 -0.6965 C 0 0 0 0 0 0 0.0241 4.2960 0.1444 C 0 0 0 0 0 0 -1.1008 3.4645 0.3030 C 0 0 0 0 0 0 0.1082 5.8011 0.9823 Cl 0 0 0 0 0 0 -6.4050 2.6514 1.2282 C 0 0 0 0 0 0 -5.3460 3.0302 2.2551 C 0 0 0 0 0 0 -6.4653 2.1026 2.6399 C 0 0 0 0 0 0 -6.2912 1.8197 -2.1515 H 0 0 0 0 0 0 -7.4130 2.9237 -1.3778 H 0 0 0 0 0 0 -5.7146 3.2906 -1.3847 H 0 0 0 0 0 0 -3.7929 2.9772 -0.2883 H 0 0 0 0 0 0 -1.2474 -0.4852 -0.0629 H 0 0 0 0 0 0 -3.2262 -1.9301 0.2095 H 0 0 0 0 0 0 -5.6373 -2.1060 0.3489 H 0 0 0 0 0 0 -9.1591 0.7412 -0.8632 H 0 0 0 0 0 0 -9.2419 0.6025 0.8914 H 0 0 0 0 0 0 -8.8169 2.1306 0.1615 H 0 0 0 0 0 0 -0.1683 0.9039 -1.7505 H 0 0 0 0 0 0 1.8137 2.3623 -2.0256 H 0 0 0 0 0 0 1.9419 4.5382 -0.8180 H 0 0 0 0 0 0 -1.8971 3.7818 0.9599 H 0 0 0 0 0 0 -7.1440 3.4269 1.0351 H 0 0 0 0 0 0 -4.3561 2.5825 2.2372 H 0 0 0 0 0 0 -5.3792 4.0427 2.6519 H 0 0 0 0 0 0 -7.2435 2.4897 3.2945 H 0 0 0 0 0 0 -6.2118 1.0547 2.7899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 14 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 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00026386 > 2_S_12_3_21_1 > 8.40074 > 0.000117333 > 1 > 2_S_12_3_21_1 > 2_S_12_3_21_1 > ZINC00026386-8 $$$$ ZINC00027023 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.6658 1.6155 1.3148 C 0 0 0 0 0 0 -4.8956 1.2661 0.0291 C 0 0 0 0 0 0 -5.6896 1.6605 -1.2325 C 0 0 0 0 0 0 -3.4539 1.8071 0.0507 C 0 0 0 0 0 0 -2.3828 0.9730 0.1430 C 0 0 0 0 0 0 -0.9979 1.4763 0.2453 C 0 0 0 0 0 0 0.1242 0.6545 0.4886 C 0 0 0 0 0 0 1.4116 1.2182 0.5722 C 0 0 0 0 0 0 1.5849 2.6086 0.4304 C 0 0 0 0 0 0 0.4677 3.4398 0.2201 C 0 0 0 0 0 0 -0.8184 2.8686 0.1390 C 0 0 0 0 0 0 -1.9553 3.6885 -0.0224 N 0 0 0 0 0 0 -1.8239 4.6851 -0.0842 H 0 0 0 0 0 0 -3.2336 3.2694 -0.0299 C 0 0 0 0 0 0 -4.1199 4.1172 -0.0961 O 0 0 0 0 0 0 2.7779 0.2044 0.8513 Cl 0 0 0 0 0 0 -2.5519 -0.3904 0.2045 O 0 0 0 0 0 0 -2.1395 -1.1182 -0.9532 C 0 0 0 0 0 0 -3.2738 -1.1769 -1.9924 C 0 0 0 0 0 0 -2.8963 -2.0664 -3.1887 C 0 0 0 0 0 0 -2.5013 -3.4797 -2.7309 C 0 0 0 0 0 0 -1.3738 -3.4296 -1.6873 C 0 0 0 0 0 0 -1.7590 -2.5372 -0.4958 C 0 0 0 0 0 0 -5.8321 2.6892 1.4090 H 0 0 0 0 0 0 -6.6423 1.1310 1.3305 H 0 0 0 0 0 0 -5.1217 1.2839 2.1999 H 0 0 0 0 0 0 -4.8406 0.1790 0.0132 H 0 0 0 0 0 0 -5.1321 1.4455 -2.1432 H 0 0 0 0 0 0 -6.6287 1.1093 -1.2867 H 0 0 0 0 0 0 -5.9412 2.7211 -1.2437 H 0 0 0 0 0 0 0.0072 -0.4097 0.6178 H 0 0 0 0 0 0 2.5747 3.0361 0.4972 H 0 0 0 0 0 0 0.6062 4.5078 0.1335 H 0 0 0 0 0 0 -1.2678 -0.6609 -1.4238 H 0 0 0 0 0 0 -4.1822 -1.5589 -1.5254 H 0 0 0 0 0 0 -3.5019 -0.1729 -2.3469 H 0 0 0 0 0 0 -2.0671 -1.6128 -3.7334 H 0 0 0 0 0 0 -3.7310 -2.1212 -3.8885 H 0 0 0 0 0 0 -2.1894 -4.0765 -3.5891 H 0 0 0 0 0 0 -3.3711 -3.9835 -2.3065 H 0 0 0 0 0 0 -0.4619 -3.0488 -2.1495 H 0 0 0 0 0 0 -1.1448 -4.4371 -1.3382 H 0 0 0 0 0 0 -0.9348 -2.4958 0.2160 H 0 0 0 0 0 0 -2.5993 -2.9836 0.0377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 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 17 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00027023 > 27.9378 > 6.3122e-05 > 1 > ZINC00027023-9 $$$$ ZINC00031364 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.5621 -3.0845 -2.9577 C 0 0 0 0 0 0 5.3922 -2.3917 -1.5974 C 0 0 1 0 0 0 6.2848 -1.7867 -1.4347 H 0 0 0 0 0 0 4.1742 -1.4513 -1.5981 C 0 0 0 0 0 0 3.9905 -0.7578 -0.2351 C 0 0 2 0 0 0 4.8544 -0.1175 -0.0464 H 0 0 0 0 0 0 3.8910 -1.7987 0.8993 C 0 0 0 0 0 0 5.0850 -2.7843 0.9433 C 0 0 0 0 0 0 5.2808 -3.4221 -0.4545 C 0 0 0 0 0 0 6.3731 -2.0732 1.4123 C 0 0 0 0 0 0 4.7716 -3.9009 1.9580 C 0 0 0 0 0 0 2.7910 0.0729 -0.2460 N 0 0 0 0 0 0 2.7341 1.3434 -0.6667 C 0 0 0 0 0 0 3.7089 1.9574 -1.0945 O 0 0 0 0 0 0 1.3713 1.9755 -0.5688 C 0 0 0 0 0 0 0.2744 1.2753 -1.1239 C 0 0 0 0 0 0 -1.0233 1.8142 -1.0855 C 0 0 0 0 0 0 -1.2461 3.0665 -0.4925 C 0 0 0 0 0 0 -0.1687 3.7866 0.0656 C 0 0 0 0 0 0 1.1512 3.2519 0.0324 C 0 0 0 0 0 0 2.1960 4.0130 0.6195 C 0 0 0 0 0 0 1.9401 5.2651 1.2097 C 0 0 0 0 0 0 0.6341 5.7825 1.2298 C 0 0 0 0 0 0 -0.4168 5.0430 0.6595 C 0 0 0 0 0 0 -2.5040 3.5704 -0.4621 F 0 0 0 0 0 0 4.7019 -3.7100 -3.1984 H 0 0 0 0 0 0 5.6760 -2.3539 -3.7594 H 0 0 0 0 0 0 6.4482 -3.7201 -2.9675 H 0 0 0 0 0 0 3.2761 -2.0165 -1.8508 H 0 0 0 0 0 0 4.2950 -0.6983 -2.3790 H 0 0 0 0 0 0 3.7975 -1.2891 1.8597 H 0 0 0 0 0 0 2.9690 -2.3681 0.7708 H 0 0 0 0 0 0 6.1660 -4.0602 -0.4482 H 0 0 0 0 0 0 4.4408 -4.0854 -0.6677 H 0 0 0 0 0 0 6.2488 -1.6440 2.4072 H 0 0 0 0 0 0 7.2121 -2.7681 1.4626 H 0 0 0 0 0 0 6.6724 -1.2613 0.7509 H 0 0 0 0 0 0 3.8693 -4.4505 1.6870 H 0 0 0 0 0 0 5.5856 -4.6244 2.0183 H 0 0 0 0 0 0 4.6182 -3.4984 2.9602 H 0 0 0 0 0 0 1.9385 -0.3239 0.1148 H 0 0 0 0 0 0 0.4277 0.3193 -1.6041 H 0 0 0 0 0 0 -1.8528 1.2737 -1.5168 H 0 0 0 0 0 0 3.2161 3.6594 0.6300 H 0 0 0 0 0 0 2.7516 5.8294 1.6462 H 0 0 0 0 0 0 0.4377 6.7442 1.6815 H 0 0 0 0 0 0 -1.4198 5.4447 0.6790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 12 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC00031364 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > 23.5343 > 0.000101776 > 1 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > ZINC00031364-10 $$$$ ZINC00034835 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -4.8931 0.8120 11.0624 C 0 0 0 0 0 0 -4.3815 1.2458 9.7045 C 0 0 0 0 0 0 -4.7442 0.5273 8.5483 C 0 0 0 0 0 0 -4.2661 0.9305 7.2862 C 0 0 0 0 0 0 -3.4188 2.0552 7.1590 C 0 0 0 0 0 0 -3.0590 2.7671 8.3260 C 0 0 0 0 0 0 -3.5358 2.3666 9.5897 C 0 0 0 0 0 0 -2.9134 2.4753 5.8421 C 0 0 0 0 0 0 -1.9452 3.4111 5.5595 C 0 0 0 0 0 0 -1.6650 3.5999 3.8501 S 0 0 0 0 0 0 -2.8843 2.3713 3.5496 C 0 0 0 0 0 0 -3.4320 1.9004 4.6738 N 0 0 0 0 0 0 -3.2452 1.9585 2.1902 C 0 0 0 0 0 0 -2.2707 1.3948 1.2971 C 0 0 0 0 0 0 -2.7966 1.0791 0.0689 C 0 0 0 0 0 0 -4.4885 1.4613 -0.0339 S 0 0 0 0 0 0 -4.4912 2.0394 1.6083 C 0 0 0 0 0 0 -5.6776 2.5104 2.1547 N 0 0 0 0 0 0 -2.0493 0.4685 -1.0711 C 0 0 0 0 0 0 -0.5266 0.5422 -0.8619 C 0 0 0 0 0 0 -0.1387 0.2072 0.5913 C 0 0 0 0 0 0 -0.8150 1.1514 1.6073 C 0 0 0 0 0 0 -4.2051 0.0959 11.5122 H 0 0 0 0 0 0 -4.9894 1.6656 11.7340 H 0 0 0 0 0 0 -5.8726 0.3405 10.9766 H 0 0 0 0 0 0 -5.3895 -0.3363 8.6212 H 0 0 0 0 0 0 -4.5538 0.3667 6.4106 H 0 0 0 0 0 0 -2.4175 3.6321 8.2627 H 0 0 0 0 0 0 -3.2496 2.9249 10.4694 H 0 0 0 0 0 0 -1.3763 4.0056 6.2558 H 0 0 0 0 0 0 -5.7506 2.6279 3.1572 H 0 0 0 0 0 0 -6.5634 2.3739 1.6904 H 0 0 0 0 0 0 -2.3234 0.9554 -2.0078 H 0 0 0 0 0 0 -2.3513 -0.5750 -1.1670 H 0 0 0 0 0 0 -0.1857 1.5540 -1.0858 H 0 0 0 0 0 0 -0.0166 -0.1171 -1.5650 H 0 0 0 0 0 0 -0.4474 -0.8177 0.8022 H 0 0 0 0 0 0 0.9439 0.2330 0.7185 H 0 0 0 0 0 0 -0.6975 0.7448 2.6127 H 0 0 0 0 0 0 -0.2852 2.1044 1.6017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00034835 > 28.9709 > 7.58849e-05 > 1 > ZINC00034835-11 $$$$ ZINC00035599 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.1019 1.4720 -0.0097 C 0 0 0 0 0 0 0.0937 -0.0633 -0.0384 C 0 0 1 0 0 0 0.5620 -0.3847 -0.9704 H 0 0 0 0 0 0 0.9222 -0.6599 1.1165 C 0 0 0 0 0 0 0.9876 -2.2001 1.0707 C 0 0 0 0 0 0 -0.3425 -2.8505 0.7615 C 0 0 0 0 0 0 -1.3728 -2.0907 0.2711 C 0 0 0 0 0 0 -2.8005 -3.0277 -0.0034 S 0 0 0 0 0 0 -2.0215 -4.4977 0.5484 C 0 0 0 0 0 0 -0.7010 -4.2461 0.9030 C 0 0 0 0 0 0 0.1958 -5.3273 1.3639 C 0 0 0 0 0 0 -0.1833 -6.4653 1.6601 O 0 0 0 0 0 0 1.4953 -4.9887 1.4093 O 0 0 0 0 0 0 2.4581 -5.9452 1.8193 C 0 0 0 0 0 0 -2.6567 -5.7033 0.6065 N 0 0 0 0 0 0 -3.8731 -6.0752 0.1724 C 0 0 0 0 0 0 -4.7159 -5.3263 -0.3175 O 0 0 0 0 0 0 -4.1979 -7.5225 0.4074 C 0 0 0 0 0 0 -5.5331 -7.9095 0.6612 C 0 0 0 0 0 0 -5.8582 -9.2649 0.8680 C 0 0 0 0 0 0 -4.8493 -10.2455 0.8125 C 0 0 0 0 0 0 -3.5198 -9.8715 0.5442 C 0 0 0 0 0 0 -3.1939 -8.5182 0.3383 C 0 0 0 0 0 0 -2.5516 -10.8148 0.4811 F 0 0 0 0 0 0 -1.3404 -0.6259 -0.0191 C 0 0 0 0 0 0 1.1180 1.8620 -0.0754 H 0 0 0 0 0 0 -0.4614 1.8826 -0.8484 H 0 0 0 0 0 0 -0.3430 1.8561 0.9089 H 0 0 0 0 0 0 1.9326 -0.2496 1.1227 H 0 0 0 0 0 0 0.4651 -0.3582 2.0602 H 0 0 0 0 0 0 1.7158 -2.4974 0.3152 H 0 0 0 0 0 0 1.3766 -2.5477 2.0279 H 0 0 0 0 0 0 2.2574 -6.2885 2.8351 H 0 0 0 0 0 0 2.4564 -6.8089 1.1530 H 0 0 0 0 0 0 3.4536 -5.5021 1.7998 H 0 0 0 0 0 0 -2.1170 -6.4472 1.0281 H 0 0 0 0 0 0 -6.3121 -7.1594 0.6969 H 0 0 0 0 0 0 -6.8812 -9.5513 1.0649 H 0 0 0 0 0 0 -5.0918 -11.2863 0.9681 H 0 0 0 0 0 0 -2.1676 -8.2633 0.1182 H 0 0 0 0 0 0 -1.9270 -0.1131 0.7442 H 0 0 0 0 0 0 -1.8343 -0.4226 -0.9702 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00035599 > 2_S_25_4_1_3 > 12.9531 > 0.000102173 > 1 > 2_S_25_4_1_3 > 2_S_25_4_1_3 > ZINC00035599-12 $$$$ ZINC00044571 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.5242 -1.7624 -3.6479 C 0 0 0 0 0 0 4.2316 -0.6774 -2.5980 C 0 0 0 0 0 0 2.7019 -0.6473 -2.3158 C 0 0 0 0 0 0 2.2405 -0.0284 -0.9690 C 0 0 1 0 0 0 2.2350 1.5224 -1.0139 C 0 0 0 0 0 0 1.5418 2.1565 0.1994 C 0 0 0 0 0 0 0.1221 1.6119 0.3914 C 0 0 0 0 0 0 0.1137 0.1411 0.4287 N 0 0 0 0 0 0 0.7786 -0.5005 -0.7202 C 0 0 0 0 0 0 -0.2742 -0.5485 1.5476 C 0 0 0 0 0 0 0.4516 -1.9064 2.1757 S 0 0 0 0 0 0 -1.4427 -0.1391 2.1081 N 0 0 0 0 0 0 -2.5239 0.5948 1.5479 C 0 0 0 0 0 0 -2.9429 0.4184 0.2080 C 0 0 0 0 0 0 -4.0406 1.1450 -0.2921 C 0 0 0 0 0 0 -4.7354 2.0387 0.5451 C 0 0 0 0 0 0 -4.3363 2.2000 1.8857 C 0 0 0 0 0 0 -3.2385 1.4744 2.3877 C 0 0 0 0 0 0 3.1812 -0.5804 0.1254 C 0 0 0 0 0 0 4.6648 -0.4228 -0.2325 C 0 0 0 0 0 0 4.9471 -1.1134 -1.4449 O 0 0 0 0 0 0 4.8125 0.6521 -3.1221 C 0 0 0 0 0 0 4.0184 -1.5531 -4.5907 H 0 0 0 0 0 0 5.5926 -1.8373 -3.8530 H 0 0 0 0 0 0 4.1970 -2.7448 -3.3056 H 0 0 0 0 0 0 2.3612 -1.6841 -2.3174 H 0 0 0 0 0 0 2.1777 -0.1804 -3.1504 H 0 0 0 0 0 0 3.2393 1.9299 -1.0684 H 0 0 0 0 0 0 1.7248 1.8565 -1.9183 H 0 0 0 0 0 0 1.5042 3.2394 0.0763 H 0 0 0 0 0 0 2.1274 1.9797 1.1017 H 0 0 0 0 0 0 -0.5164 1.9409 -0.4292 H 0 0 0 0 0 0 -0.2945 2.0448 1.3017 H 0 0 0 0 0 0 0.7392 -1.5881 -0.6447 H 0 0 0 0 0 0 0.1766 -0.2602 -1.5972 H 0 0 0 0 0 0 -1.6165 -0.5366 3.0182 H 0 0 0 0 0 0 -2.4307 -0.2741 -0.4446 H 0 0 0 0 0 0 -4.3528 1.0119 -1.3178 H 0 0 0 0 0 0 -5.5789 2.5948 0.1608 H 0 0 0 0 0 0 -4.8743 2.8799 2.5305 H 0 0 0 0 0 0 -2.9444 1.6071 3.4190 H 0 0 0 0 0 0 2.9828 -0.1181 1.0913 H 0 0 0 0 0 0 2.9878 -1.6449 0.2643 H 0 0 0 0 0 0 5.2774 -0.8614 0.5554 H 0 0 0 0 0 0 4.9570 0.6243 -0.2953 H 0 0 0 0 0 0 4.7996 1.4545 -2.3922 H 0 0 0 0 0 0 5.8558 0.5278 -3.4135 H 0 0 0 0 0 0 4.2687 0.9988 -4.0010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 M END > ZINC00044571 > 4_S_9_3_19_5 > 37.2697 > 9.40684e-05 > 1 > 4_S_9_3_19_5 > 4_S_9_3_19_5 > ZINC00044571-13 $$$$ ZINC00044885 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 7.6048 0.5277 3.1334 C 0 0 0 0 0 0 6.5154 0.6802 2.0578 C 0 0 0 0 0 0 5.4984 1.8261 2.2919 C 0 0 1 0 0 0 4.4353 1.7739 1.1526 C 0 0 0 0 0 0 3.0475 2.4194 1.4249 C 0 0 1 0 0 0 3.0697 3.9608 1.2424 C 0 0 0 0 0 0 1.6692 4.5886 1.2323 C 0 0 0 0 0 0 0.7569 3.9292 0.1930 C 0 0 0 0 0 0 0.7273 2.4683 0.3613 N 0 0 0 0 0 0 2.0571 1.8322 0.3768 C 0 0 0 0 0 0 -0.4223 1.8055 0.7032 C 0 0 0 0 0 0 -0.5589 0.5549 1.7906 S 0 0 0 0 0 0 -1.5224 2.1343 -0.0242 N 0 0 0 0 0 0 -1.6301 2.7351 -1.3083 C 0 0 0 0 0 0 -0.7199 2.4515 -2.3539 C 0 0 0 0 0 0 -0.8873 3.0466 -3.6191 C 0 0 0 0 0 0 -1.9710 3.9145 -3.8527 C 0 0 0 0 0 0 -2.8921 4.1814 -2.8218 C 0 0 0 0 0 0 -2.7264 3.5873 -1.5556 C 0 0 0 0 0 0 2.6292 2.0086 2.8536 C 0 0 0 0 0 0 3.7320 2.2649 3.8880 C 0 0 0 0 0 0 4.8911 1.5154 3.5449 O 0 0 0 0 0 0 6.2502 3.1737 2.3697 C 0 0 0 0 0 0 8.1940 -0.3719 2.9562 H 0 0 0 0 0 0 8.2966 1.3689 3.1379 H 0 0 0 0 0 0 7.1682 0.4423 4.1289 H 0 0 0 0 0 0 5.9765 -0.2669 2.0058 H 0 0 0 0 0 0 6.9931 0.8050 1.0853 H 0 0 0 0 0 0 4.2472 0.7195 0.9447 H 0 0 0 0 0 0 4.8624 2.1652 0.2285 H 0 0 0 0 0 0 3.5681 4.2080 0.3042 H 0 0 0 0 0 0 3.6365 4.4540 2.0251 H 0 0 0 0 0 0 1.7472 5.6564 1.0250 H 0 0 0 0 0 0 1.2152 4.5098 2.2202 H 0 0 0 0 0 0 1.1134 4.1553 -0.8125 H 0 0 0 0 0 0 -0.2376 4.3693 0.2763 H 0 0 0 0 0 0 1.9765 0.7507 0.4953 H 0 0 0 0 0 0 2.4758 1.9726 -0.6203 H 0 0 0 0 0 0 -2.3825 1.7708 0.3557 H 0 0 0 0 0 0 0.1091 1.7763 -2.1970 H 0 0 0 0 0 0 -0.1859 2.8322 -4.4125 H 0 0 0 0 0 0 -2.0995 4.3697 -4.8246 H 0 0 0 0 0 0 -3.7283 4.8413 -3.0032 H 0 0 0 0 0 0 -3.4420 3.7999 -0.7744 H 0 0 0 0 0 0 1.7110 2.5083 3.1591 H 0 0 0 0 0 0 2.4034 0.9416 2.8720 H 0 0 0 0 0 0 3.9602 3.3252 3.9874 H 0 0 0 0 0 0 3.3942 1.9327 4.8698 H 0 0 0 0 0 0 6.9687 3.1815 3.1879 H 0 0 0 0 0 0 6.7977 3.3702 1.4479 H 0 0 0 0 0 0 5.6030 4.0243 2.5470 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 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 M END > ZINC00044885 > 3_S_22_4_2_23 > 5_S_10_4_20_6 > 38.7185 > 8.88838e-05 > 1 > 3_S_22_4_2_23 > 5_S_10_4_20_6 > 3_S_22_4_2_23 > 5_S_10_4_20_6 > ZINC00044885-14 $$$$ ZINC00044887 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.6170 -2.5885 -3.2655 C 0 0 0 0 0 0 4.1351 -2.2584 -3.0164 C 0 0 0 0 0 0 3.8639 -1.1423 -1.9758 C 0 0 1 0 0 0 2.3218 -1.0072 -1.7956 C 0 0 0 0 0 0 1.7989 -0.3769 -0.4737 C 0 0 2 0 0 0 0.3177 -0.8013 -0.3111 C 0 0 0 0 0 0 -0.3706 -0.1212 0.8764 C 0 0 0 0 0 0 -0.2801 1.4038 0.7629 C 0 0 0 0 0 0 1.1112 1.8485 0.5796 N 0 0 0 0 0 0 1.8432 1.1804 -0.5159 C 0 0 0 0 0 0 1.7243 2.6604 1.4979 C 0 0 0 0 0 0 3.2804 2.5165 2.0667 S 0 0 0 0 0 0 1.0132 3.7569 1.8711 N 0 0 0 0 0 0 -0.0628 4.4200 1.2202 C 0 0 0 0 0 0 -0.1227 4.5608 -0.1864 C 0 0 0 0 0 0 -1.1925 5.2550 -0.7835 C 0 0 0 0 0 0 -2.1988 5.8255 0.0191 C 0 0 0 0 0 0 -2.1308 5.7078 1.4206 C 0 0 0 0 0 0 -1.0618 5.0136 2.0197 C 0 0 0 0 0 0 2.6386 -0.9628 0.6837 C 0 0 0 0 0 0 4.1465 -0.8921 0.4106 C 0 0 0 0 0 0 4.4510 -1.6256 -0.7694 O 0 0 0 0 0 0 4.5473 0.1661 -2.4340 C 0 0 0 0 0 0 6.1421 -1.7694 -3.7549 H 0 0 0 0 0 0 6.1343 -2.8126 -2.3321 H 0 0 0 0 0 0 5.7116 -3.4619 -3.9104 H 0 0 0 0 0 0 3.6494 -3.1775 -2.6858 H 0 0 0 0 0 0 3.6659 -1.9982 -3.9659 H 0 0 0 0 0 0 1.9100 -2.0163 -1.8413 H 0 0 0 0 0 0 1.8917 -0.4944 -2.6567 H 0 0 0 0 0 0 0.2361 -1.8839 -0.2027 H 0 0 0 0 0 0 -0.2332 -0.5510 -1.2191 H 0 0 0 0 0 0 0.0789 -0.4513 1.8134 H 0 0 0 0 0 0 -1.4171 -0.4248 0.9201 H 0 0 0 0 0 0 -0.8686 1.7484 -0.0880 H 0 0 0 0 0 0 -0.7328 1.8446 1.6522 H 0 0 0 0 0 0 2.8645 1.5439 -0.5517 H 0 0 0 0 0 0 1.3885 1.5222 -1.4460 H 0 0 0 0 0 0 1.4001 4.2397 2.6671 H 0 0 0 0 0 0 0.6485 4.1422 -0.8169 H 0 0 0 0 0 0 -1.2376 5.3542 -1.8584 H 0 0 0 0 0 0 -3.0188 6.3595 -0.4400 H 0 0 0 0 0 0 -2.8989 6.1522 2.0370 H 0 0 0 0 0 0 -1.0217 4.9325 3.0965 H 0 0 0 0 0 0 2.4149 -0.4623 1.6247 H 0 0 0 0 0 0 2.3771 -2.0106 0.8350 H 0 0 0 0 0 0 4.6893 -1.3432 1.2412 H 0 0 0 0 0 0 4.4996 0.1354 0.3397 H 0 0 0 0 0 0 4.4137 0.9929 -1.7461 H 0 0 0 0 0 0 5.6250 0.0401 -2.5263 H 0 0 0 0 0 0 4.1682 0.4874 -3.4040 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 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 M END > ZINC00044887 > 3_S_22_4_2_23 > 5_R_10_4_20_6 > 37.8434 > 8.6306e-05 > 1 > 3_S_22_4_2_23 > 5_R_10_4_20_6 > 3_S_22_4_2_23 > 5_R_10_4_20_6 > ZINC00044887-15 $$$$ ZINC00066932 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.8015 -4.8161 8.8077 C 0 0 0 0 0 0 5.7338 -3.8040 7.6783 C 0 0 0 0 0 0 4.8614 -4.0322 6.5953 C 0 0 0 0 0 0 4.7680 -3.1127 5.5290 C 0 0 0 0 0 0 5.5597 -1.9381 5.5523 C 0 0 0 0 0 0 6.4272 -1.7091 6.6413 C 0 0 0 0 0 0 6.5234 -2.6325 7.7015 C 0 0 0 0 0 0 7.4660 -2.3466 8.8566 C 0 0 0 0 0 0 5.4921 -0.8949 4.4490 C 0 0 0 0 0 0 4.0254 0.1481 4.6629 S 0 0 0 0 0 0 2.7419 -0.8599 3.8671 C 0 0 0 0 0 0 2.2751 -2.4488 4.6114 S 0 0 0 0 0 0 3.7962 -3.4111 4.3991 C 0 0 0 0 0 0 1.4851 -0.0103 3.7439 C 0 0 0 0 0 0 0.8058 0.4246 4.9032 C 0 0 0 0 0 0 -0.3563 1.2100 4.7926 C 0 0 0 0 0 0 -0.8411 1.5620 3.5210 C 0 0 0 0 0 0 -0.1810 1.1403 2.3506 C 0 0 0 0 0 0 0.9889 0.3494 2.4707 C 0 0 0 0 0 0 -0.7378 1.5393 1.1525 O 0 0 0 0 0 0 -0.0985 1.1322 -0.0481 C 0 0 0 0 0 0 -1.9635 2.3209 3.3954 O 0 0 0 0 0 0 5.5127 -4.3530 9.7513 H 0 0 0 0 0 0 5.1314 -5.6575 8.6303 H 0 0 0 0 0 0 6.8131 -5.2096 8.9081 H 0 0 0 0 0 0 4.2471 -4.9209 6.5862 H 0 0 0 0 0 0 7.0204 -0.8064 6.6677 H 0 0 0 0 0 0 6.9111 -2.2780 9.7924 H 0 0 0 0 0 0 8.2083 -3.1394 8.9492 H 0 0 0 0 0 0 7.9976 -1.4055 8.7144 H 0 0 0 0 0 0 5.5074 -1.3496 3.4595 H 0 0 0 0 0 0 6.3724 -0.2538 4.5019 H 0 0 0 0 0 0 3.0992 -1.0807 2.8612 H 0 0 0 0 0 0 4.2414 -3.2279 3.4222 H 0 0 0 0 0 0 3.5316 -4.4687 4.4184 H 0 0 0 0 0 0 1.1802 0.1529 5.8802 H 0 0 0 0 0 0 -0.8746 1.5418 5.6802 H 0 0 0 0 0 0 1.5199 0.0088 1.5963 H 0 0 0 0 0 0 -0.0765 0.0454 -0.1392 H 0 0 0 0 0 0 0.9186 1.5217 -0.1099 H 0 0 0 0 0 0 -0.6528 1.5227 -0.9015 H 0 0 0 0 0 0 -2.1288 2.4507 2.4717 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 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00066932 > -5.4656 > 7.37276e-05 > 1 > ZINC00066932-16 $$$$ ZINC00066941 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.6453 2.9948 -0.0412 C 0 0 0 0 0 0 0.4173 1.9151 0.0570 C 0 0 0 0 0 0 1.7232 2.1854 -0.3994 C 0 0 0 0 0 0 2.7367 1.2069 -0.3225 C 0 0 0 0 0 0 2.4388 -0.0619 0.2274 C 0 0 0 0 0 0 1.1329 -0.3286 0.6903 C 0 0 0 0 0 0 0.1197 0.6476 0.6064 C 0 0 0 0 0 0 -1.2725 0.3230 1.1169 C 0 0 0 0 0 0 3.4956 -1.1444 0.3586 C 0 0 0 0 0 0 4.5320 -0.8272 1.8133 S 0 0 0 0 0 0 5.7781 0.3945 1.2698 C 0 0 0 0 0 0 5.1930 1.9883 0.5929 S 0 0 0 0 0 0 4.1302 1.5583 -0.8129 C 0 0 0 0 0 0 6.7067 -0.2732 0.2326 C 0 0 0 0 0 0 6.5327 0.7753 2.5573 C 0 0 0 0 0 0 7.9171 0.5306 2.7424 C 0 0 0 0 0 0 8.5566 0.8999 3.9408 C 0 0 0 0 0 0 7.8224 1.5169 4.9667 C 0 0 0 0 0 0 6.4483 1.7742 4.8160 C 0 0 0 0 0 0 5.8142 1.3992 3.6072 C 0 0 0 0 0 0 5.8127 2.3840 5.8784 O 0 0 0 0 0 0 4.4241 2.6549 5.7513 C 0 0 0 0 0 0 8.4279 1.8790 6.1300 O 0 0 0 0 0 0 -1.0241 3.2473 0.9493 H 0 0 0 0 0 0 -0.2481 3.9061 -0.4888 H 0 0 0 0 0 0 -1.4785 2.6557 -0.6567 H 0 0 0 0 0 0 1.9541 3.1592 -0.8064 H 0 0 0 0 0 0 0.9089 -1.2928 1.1233 H 0 0 0 0 0 0 -2.0045 0.4149 0.3145 H 0 0 0 0 0 0 -1.3282 -0.6941 1.5053 H 0 0 0 0 0 0 -1.5511 1.0032 1.9220 H 0 0 0 0 0 0 3.0046 -2.1064 0.5064 H 0 0 0 0 0 0 4.0842 -1.2511 -0.5495 H 0 0 0 0 0 0 4.0703 2.4328 -1.4612 H 0 0 0 0 0 0 4.5582 0.7676 -1.4245 H 0 0 0 0 0 0 6.1896 -0.5483 -0.6823 H 0 0 0 0 0 0 7.5184 0.3943 -0.0584 H 0 0 0 0 0 0 7.1465 -1.1893 0.6280 H 0 0 0 0 0 0 8.5189 0.0596 1.9818 H 0 0 0 0 0 0 9.6114 0.7105 4.0752 H 0 0 0 0 0 0 4.7611 1.5804 3.4550 H 0 0 0 0 0 0 4.0650 3.1340 6.6620 H 0 0 0 0 0 0 4.2247 3.3341 4.9211 H 0 0 0 0 0 0 3.8498 1.7376 5.6131 H 0 0 0 0 0 0 7.7702 2.2746 6.6862 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 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC00066941 > -9.78477 > 0.000115208 > 1 > ZINC00066941-17 $$$$ ZINC00067888 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.8087 3.8017 4.8782 C 0 0 0 0 0 0 -1.5041 2.9392 3.6668 C 0 0 0 0 0 0 -2.5280 2.1527 3.1017 C 0 0 0 0 0 0 -2.2844 1.3402 1.9741 C 0 0 0 0 0 0 -0.9903 1.3210 1.3973 C 0 0 0 0 0 0 0.0309 2.1149 1.9612 C 0 0 0 0 0 0 -0.2137 2.9201 3.0916 C 0 0 0 0 0 0 0.9118 3.7614 3.6657 C 0 0 0 0 0 0 -0.6637 0.4864 0.1692 C 0 0 0 0 0 0 -1.2701 1.3100 -1.3268 S 0 0 0 0 0 0 -3.0012 0.7543 -1.3552 C 0 0 0 0 0 0 -4.1232 1.3521 -0.0552 S 0 0 0 0 0 0 -3.4364 0.5274 1.4050 C 0 0 0 0 0 0 -3.5985 1.1272 -2.7078 C 0 0 0 0 0 0 -3.7330 2.4894 -3.0545 C 0 0 0 0 0 0 -4.2807 2.8612 -4.2960 C 0 0 0 0 0 0 -4.7011 1.8736 -5.2063 C 0 0 0 0 0 0 -4.5747 0.5020 -4.8774 C 0 0 0 0 0 0 -4.0244 0.1417 -3.6306 C 0 0 0 0 0 0 -3.9257 -1.1921 -3.3649 O 0 0 0 0 0 0 -4.9575 -0.5371 -5.7018 O 0 0 0 0 0 0 -5.5163 -0.2116 -6.9663 C 0 0 0 0 0 0 -1.1750 3.5176 5.7183 H 0 0 0 0 0 0 -1.6342 4.8532 4.6500 H 0 0 0 0 0 0 -2.8474 3.6963 5.1920 H 0 0 0 0 0 0 -3.5181 2.1788 3.5333 H 0 0 0 0 0 0 1.0141 2.1118 1.5132 H 0 0 0 0 0 0 1.1060 3.4838 4.7017 H 0 0 0 0 0 0 1.8366 3.6270 3.1044 H 0 0 0 0 0 0 0.6515 4.8194 3.6314 H 0 0 0 0 0 0 -1.0632 -0.5239 0.2475 H 0 0 0 0 0 0 0.4175 0.3787 0.0801 H 0 0 0 0 0 0 -2.9784 -0.3311 -1.2681 H 0 0 0 0 0 0 -4.2278 0.4473 2.1505 H 0 0 0 0 0 0 -3.1361 -0.4933 1.1714 H 0 0 0 0 0 0 -3.4111 3.2505 -2.3576 H 0 0 0 0 0 0 -4.3778 3.9072 -4.5484 H 0 0 0 0 0 0 -5.1163 2.1950 -6.1486 H 0 0 0 0 0 0 -4.2685 -1.6554 -4.1188 H 0 0 0 0 0 0 -6.4347 0.3672 -6.8593 H 0 0 0 0 0 0 -4.8087 0.3432 -7.5840 H 0 0 0 0 0 0 -5.7664 -1.1302 -7.4971 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 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00067888 > 0.914925 > 6.18284e-05 > 1 > ZINC00067888-18 $$$$ ZINC00079599 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.0784 -4.0228 0.1935 C 0 0 0 0 0 0 -3.1350 -2.8777 -0.2021 C 0 0 1 0 0 0 -3.2947 -2.6631 -1.2602 H 0 0 0 0 0 0 -3.4572 -1.5811 0.5740 C 0 0 0 0 0 0 -2.5705 -0.3916 0.1515 C 0 0 0 0 0 0 -1.1247 -0.7797 -0.0109 C 0 0 0 0 0 0 -0.7397 -2.0959 -0.0938 C 0 0 0 0 0 0 0.9841 -2.2663 -0.3008 S 0 0 0 0 0 0 1.1818 -0.5387 -0.2706 C 0 0 0 0 0 0 -0.0050 0.1082 -0.1205 C 0 0 0 0 0 0 0.0343 1.6015 -0.1015 C 0 0 0 0 0 0 -1.0149 2.2477 -0.0292 O 0 0 0 0 0 0 1.2808 2.1772 -0.1913 N 0 0 0 0 0 0 2.4680 1.4651 -0.3409 C 0 0 0 0 0 0 4.0197 2.0635 -0.4857 S 0 0 0 0 0 0 2.3524 0.1106 -0.3835 N 0 0 0 0 0 0 3.2012 -0.4268 -0.4919 H 0 0 0 0 0 0 1.3144 3.6538 -0.0102 C 0 0 0 0 0 0 1.1399 4.0910 1.4406 C 0 0 0 0 0 0 -0.0963 4.6070 1.8850 C 0 0 0 0 0 0 -0.2613 4.9998 3.2273 C 0 0 0 0 0 0 0.8101 4.8812 4.1330 C 0 0 0 0 0 0 2.0463 4.3693 3.6947 C 0 0 0 0 0 0 2.2104 3.9752 2.3527 C 0 0 0 0 0 0 -1.6534 -3.2752 -0.0272 C 0 0 0 0 0 0 -3.9778 -4.2755 1.2496 H 0 0 0 0 0 0 -5.1200 -3.7544 0.0143 H 0 0 0 0 0 0 -3.8680 -4.9227 -0.3854 H 0 0 0 0 0 0 -4.5081 -1.3116 0.4627 H 0 0 0 0 0 0 -3.3027 -1.7687 1.6377 H 0 0 0 0 0 0 -2.9405 0.0128 -0.7913 H 0 0 0 0 0 0 -2.6774 0.4091 0.8842 H 0 0 0 0 0 0 2.2076 4.1368 -0.4031 H 0 0 0 0 0 0 0.5255 4.1125 -0.6100 H 0 0 0 0 0 0 -0.9274 4.6943 1.1993 H 0 0 0 0 0 0 -1.2113 5.3908 3.5613 H 0 0 0 0 0 0 0.6842 5.1836 5.1625 H 0 0 0 0 0 0 2.8708 4.2805 4.3871 H 0 0 0 0 0 0 3.1659 3.5897 2.0283 H 0 0 0 0 0 0 -1.3722 -4.0107 -0.7819 H 0 0 0 0 0 0 -1.5155 -3.7610 0.9395 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00079599 > 2_S_25_4_1_3 > 10.0158 > 7.66716e-05 > 1 > 2_S_25_4_1_3 > 2_S_25_4_1_3 > ZINC00079599-19 $$$$ ZINC00079606 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.9381 4.9722 -0.1337 C 0 0 0 0 0 0 -0.7573 4.0663 0.2444 C 0 0 2 0 0 0 -0.5422 4.2216 1.3030 H 0 0 0 0 0 0 0.5219 4.4441 -0.5354 C 0 0 0 0 0 0 1.7452 3.5961 -0.1300 C 0 0 0 0 0 0 1.4106 2.1355 0.0178 C 0 0 0 0 0 0 0.1097 1.7023 0.1037 C 0 0 0 0 0 0 0.0028 -0.0288 0.2916 S 0 0 0 0 0 0 1.7362 -0.1635 0.2493 C 0 0 0 0 0 0 2.3390 1.0475 0.1093 C 0 0 0 0 0 0 3.8325 1.0624 0.0813 C 0 0 0 0 0 0 4.4401 2.1350 0.0176 O 0 0 0 0 0 0 4.4534 -0.1634 0.1533 N 0 0 0 0 0 0 3.7856 -1.3771 0.2932 C 0 0 0 0 0 0 4.4404 -2.9078 0.4165 S 0 0 0 0 0 0 2.4281 -1.3111 0.3449 N 0 0 0 0 0 0 1.9223 -2.1799 0.4464 H 0 0 0 0 0 0 5.9291 -0.1416 -0.0366 C 0 0 0 0 0 0 6.3508 0.0653 -1.4878 C 0 0 0 0 0 0 6.2681 -0.9983 -2.4115 C 0 0 0 0 0 0 6.6478 -0.8047 -3.7538 C 0 0 0 0 0 0 7.1121 0.4541 -4.1806 C 0 0 0 0 0 0 7.1975 1.5187 -3.2632 C 0 0 0 0 0 0 6.8192 1.3243 -1.9207 C 0 0 0 0 0 0 -1.1022 2.5735 0.0545 C 0 0 0 0 0 0 -2.1936 4.8746 -1.1894 H 0 0 0 0 0 0 -2.8263 4.7228 0.4478 H 0 0 0 0 0 0 -1.7064 6.0207 0.0561 H 0 0 0 0 0 0 0.7541 5.5027 -0.4134 H 0 0 0 0 0 0 0.3336 4.2951 -1.5996 H 0 0 0 0 0 0 2.1418 3.9698 0.8147 H 0 0 0 0 0 0 2.5371 3.7404 -0.8659 H 0 0 0 0 0 0 6.3627 0.6565 0.5697 H 0 0 0 0 0 0 6.4464 -1.0211 0.3432 H 0 0 0 0 0 0 5.9194 -1.9707 -2.0961 H 0 0 0 0 0 0 6.5846 -1.6239 -4.4552 H 0 0 0 0 0 0 7.4035 0.6027 -5.2102 H 0 0 0 0 0 0 7.5519 2.4860 -3.5883 H 0 0 0 0 0 0 6.8806 2.1501 -1.2259 H 0 0 0 0 0 0 -1.5887 2.4292 -0.9110 H 0 0 0 0 0 0 -1.8224 2.2572 0.8101 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00079606 > 2_R_25_4_1_3 > 10.0158 > 7.81852e-05 > 1 > 2_R_25_4_1_3 > 2_R_25_4_1_3 > ZINC00079606-20 $$$$ ZINC00082149 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.3754 -3.0232 7.7371 C 0 0 0 0 0 0 1.5619 -2.4346 6.5986 C 0 0 0 0 0 0 1.5475 -1.0384 6.4077 C 0 0 0 0 0 0 0.8065 -0.4544 5.3585 C 0 0 0 0 0 0 0.0710 -1.2868 4.4795 C 0 0 0 0 0 0 0.0928 -2.6850 4.6688 C 0 0 0 0 0 0 0.8285 -3.2649 5.7217 C 0 0 0 0 0 0 0.8291 -4.7737 5.8888 C 0 0 0 0 0 0 -0.7314 -0.7260 3.3171 C 0 0 0 0 0 0 0.3657 -0.3277 1.9294 S 0 0 0 0 0 0 0.9587 1.3243 2.3934 C 0 0 0 0 0 0 2.0011 1.5102 3.8755 S 0 0 0 0 0 0 0.8474 1.0564 5.1970 C 0 0 0 0 0 0 1.6720 1.9165 1.1783 C 0 0 0 0 0 0 3.0359 1.6201 0.9519 C 0 0 0 0 0 0 3.7408 2.1716 -0.1351 C 0 0 0 0 0 0 3.0578 3.0369 -1.0225 C 0 0 0 0 0 0 1.6936 3.3180 -0.8266 C 0 0 0 0 0 0 0.9943 2.7498 0.2538 C 0 0 0 0 0 0 -0.3423 3.0087 0.3581 O 0 0 0 0 0 0 5.0686 1.8260 -0.2572 O 0 0 0 0 0 0 5.8064 2.3708 -1.3409 C 0 0 0 0 0 0 3.1415 -3.6950 7.3495 H 0 0 0 0 0 0 2.8753 -2.2451 8.3143 H 0 0 0 0 0 0 1.7326 -3.5829 8.4165 H 0 0 0 0 0 0 2.1212 -0.4056 7.0694 H 0 0 0 0 0 0 -0.4558 -3.3221 3.9904 H 0 0 0 0 0 0 1.8420 -5.1661 5.7969 H 0 0 0 0 0 0 0.4361 -5.0499 6.8672 H 0 0 0 0 0 0 0.2134 -5.2594 5.1316 H 0 0 0 0 0 0 -1.3192 0.1420 3.6127 H 0 0 0 0 0 0 -1.4470 -1.4752 2.9773 H 0 0 0 0 0 0 0.0768 1.9327 2.5911 H 0 0 0 0 0 0 -0.1419 1.4731 5.0130 H 0 0 0 0 0 0 1.2001 1.5109 6.1232 H 0 0 0 0 0 0 3.5608 0.9607 1.6277 H 0 0 0 0 0 0 3.5526 3.4888 -1.8677 H 0 0 0 0 0 0 1.1763 3.9637 -1.5210 H 0 0 0 0 0 0 -0.8567 2.2276 0.4970 H 0 0 0 0 0 0 5.3879 2.0661 -2.3011 H 0 0 0 0 0 0 5.8430 3.4598 -1.2905 H 0 0 0 0 0 0 6.8319 2.0045 -1.2975 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 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00082149 > 4.79556 > 7.07272e-05 > 1 > ZINC00082149-21 $$$$ ZINC00082160 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.8939 -0.5805 0.1376 C 0 0 0 0 0 0 2.5136 0.0337 0.0266 C 0 0 0 0 0 0 2.2022 0.8862 -1.0497 C 0 0 0 0 0 0 0.9220 1.4640 -1.1429 C 0 0 0 0 0 0 -0.0635 1.2084 -0.1610 C 0 0 0 0 0 0 0.2452 0.3171 0.8984 C 0 0 0 0 0 0 1.5319 -0.2477 0.9970 C 0 0 0 0 0 0 -0.6854 -0.0419 1.8315 O 0 0 0 0 0 0 -1.4339 1.8781 -0.2671 C 0 0 0 0 0 0 -2.4640 0.8519 -1.3548 S 0 0 0 0 0 0 -4.1068 1.5702 -1.0844 C 0 0 0 0 0 0 -4.3018 2.7890 -1.9710 C 0 0 0 0 0 0 -5.0467 2.6428 -3.1606 C 0 0 0 0 0 0 -5.2518 3.7337 -4.0289 C 0 0 0 0 0 0 -4.6975 4.9930 -3.7080 C 0 0 0 0 0 0 -3.9470 5.1402 -2.5242 C 0 0 0 0 0 0 -3.7456 4.0515 -1.6494 C 0 0 0 0 0 0 -2.9119 4.2729 -0.3980 C 0 0 0 0 0 0 -1.2303 3.6473 -0.6518 S 0 0 0 0 0 0 -4.8879 6.1886 -4.6237 C 0 0 0 0 0 0 -6.0566 3.5338 -5.3004 C 0 0 0 0 0 0 4.3339 -0.7309 -0.8487 H 0 0 0 0 0 0 4.5507 0.0736 0.7114 H 0 0 0 0 0 0 3.8507 -1.5487 0.6373 H 0 0 0 0 0 0 2.9422 1.1058 -1.8060 H 0 0 0 0 0 0 0.6987 2.1165 -1.9746 H 0 0 0 0 0 0 1.7585 -0.9128 1.8178 H 0 0 0 0 0 0 -1.4835 -0.3615 1.4383 H 0 0 0 0 0 0 -1.8938 1.8543 0.7203 H 0 0 0 0 0 0 -4.2621 1.8059 -0.0324 H 0 0 0 0 0 0 -4.8512 0.8152 -1.3388 H 0 0 0 0 0 0 -5.4591 1.6770 -3.4143 H 0 0 0 0 0 0 -3.5109 6.0999 -2.2873 H 0 0 0 0 0 0 -3.3691 3.8208 0.4811 H 0 0 0 0 0 0 -2.8463 5.3412 -0.1898 H 0 0 0 0 0 0 -4.4639 5.9859 -5.6073 H 0 0 0 0 0 0 -5.9477 6.4149 -4.7412 H 0 0 0 0 0 0 -4.3982 7.0778 -4.2263 H 0 0 0 0 0 0 -5.4461 3.7556 -6.1759 H 0 0 0 0 0 0 -6.4101 2.5066 -5.3918 H 0 0 0 0 0 0 -6.9276 4.1892 -5.3082 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 9 19 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 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00082160 > 9.45321 > 8.23181e-05 > 1 > ZINC00082160-22 $$$$ ZINC00083304 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.7922 -0.3077 0.4368 C 0 0 0 0 0 0 -2.1266 1.1047 -0.0251 C 0 0 0 0 0 0 -1.3592 2.2108 0.1078 C 0 0 0 0 0 0 -1.8847 3.5605 -0.3761 C 0 0 2 0 0 0 -1.8524 4.2428 0.4703 H 0 0 0 0 0 0 -3.3160 3.4910 -0.7191 N 0 0 0 0 0 0 -4.0090 2.3575 -0.9926 C 0 0 0 0 0 0 -5.5189 2.3719 -1.6587 S 0 0 0 0 0 0 -3.3877 1.2127 -0.6179 N 0 0 0 0 0 0 -1.0487 4.1139 -1.5414 C 0 0 0 0 0 0 -1.3505 3.6785 -2.8510 C 0 0 0 0 0 0 -0.6248 4.1394 -3.9602 C 0 0 0 0 0 0 0.4402 5.0527 -3.7937 C 0 0 0 0 0 0 0.7649 5.4876 -2.4856 C 0 0 0 0 0 0 0.0309 5.0249 -1.3543 C 0 0 0 0 0 0 0.4101 5.4894 -0.0684 C 0 0 0 0 0 0 1.4810 6.3864 0.0950 C 0 0 0 0 0 0 2.1945 6.8417 -1.0245 C 0 0 0 0 0 0 1.8364 6.3930 -2.3070 C 0 0 0 0 0 0 1.1890 5.5384 -4.8484 O 0 0 0 0 0 0 0.8283 5.1628 -6.1696 C 0 0 0 0 0 0 -0.0764 2.1697 0.7998 C 0 0 0 0 0 0 0.1582 2.7267 1.8699 O 0 0 0 0 0 0 0.8570 1.4817 0.1289 N 0 0 0 0 0 0 2.2346 1.3457 0.5793 C 0 0 0 0 0 0 -1.5408 -0.3105 1.4984 H 0 0 0 0 0 0 -2.6285 -0.9936 0.2955 H 0 0 0 0 0 0 -0.9406 -0.7037 -0.1168 H 0 0 0 0 0 0 -3.7793 4.3624 -0.9339 H 0 0 0 0 0 0 -3.9153 0.3612 -0.7476 H 0 0 0 0 0 0 -2.1521 2.9762 -3.0247 H 0 0 0 0 0 0 -0.9097 3.7716 -4.9336 H 0 0 0 0 0 0 -0.0891 5.1697 0.8315 H 0 0 0 0 0 0 1.7550 6.7227 1.0846 H 0 0 0 0 0 0 3.0166 7.5318 -0.9017 H 0 0 0 0 0 0 2.3973 6.7515 -3.1577 H 0 0 0 0 0 0 1.4925 5.6586 -6.8773 H 0 0 0 0 0 0 0.9313 4.0874 -6.3205 H 0 0 0 0 0 0 -0.1918 5.4674 -6.4073 H 0 0 0 0 0 0 0.6087 1.0920 -0.7674 H 0 0 0 0 0 0 2.2764 0.8730 1.5619 H 0 0 0 0 0 0 2.8065 0.7363 -0.1202 H 0 0 0 0 0 0 2.7125 2.3244 0.6507 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 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00083304 > 4_R_6_3_10_5 > 29.8546 > 7.35693e-05 > 1 > 4_R_6_3_10_5 > 4_R_6_3_10_5 > ZINC00083304-23 $$$$ ZINC00083309 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.1406 -4.3503 3.2981 C 0 0 0 0 0 0 3.4436 -4.0420 1.9792 C 0 0 0 0 0 0 3.1820 -2.8207 1.4596 C 0 0 0 0 0 0 2.5132 -2.7065 0.0915 C 0 0 1 0 0 0 3.1645 -2.1044 -0.5380 H 0 0 0 0 0 0 2.4637 -4.0091 -0.5955 N 0 0 0 0 0 0 2.5834 -5.2217 0.0001 C 0 0 0 0 0 0 2.2203 -6.6355 -0.7702 S 0 0 0 0 0 0 3.0840 -5.1846 1.2591 N 0 0 0 0 0 0 1.1202 -2.0638 0.1891 C 0 0 0 0 0 0 0.0198 -2.8902 0.5084 C 0 0 0 0 0 0 -1.2785 -2.3689 0.6182 C 0 0 0 0 0 0 -1.5195 -0.9913 0.4181 C 0 0 0 0 0 0 -0.4248 -0.1468 0.1116 C 0 0 0 0 0 0 0.8966 -0.6697 -0.0033 C 0 0 0 0 0 0 1.9535 0.2283 -0.3027 C 0 0 0 0 0 0 1.7121 1.6016 -0.4859 C 0 0 0 0 0 0 0.4074 2.1073 -0.3770 C 0 0 0 0 0 0 -0.6538 1.2355 -0.0795 C 0 0 0 0 0 0 -2.7755 -0.4237 0.5148 O 0 0 0 0 0 0 -3.8895 -1.2714 0.7533 C 0 0 0 0 0 0 3.6175 -1.5994 2.1266 C 0 0 0 0 0 0 4.4737 -0.8329 1.6911 O 0 0 0 0 0 0 2.9578 -1.3645 3.2687 N 0 0 0 0 0 0 3.1660 -0.1795 4.0884 C 0 0 0 0 0 0 3.5428 -4.0035 4.1411 H 0 0 0 0 0 0 4.3128 -5.4193 3.4301 H 0 0 0 0 0 0 5.1110 -3.8535 3.3399 H 0 0 0 0 0 0 2.1482 -4.0102 -1.5550 H 0 0 0 0 0 0 3.2477 -6.0804 1.6958 H 0 0 0 0 0 0 0.1583 -3.9479 0.6760 H 0 0 0 0 0 0 -2.0753 -3.0550 0.8597 H 0 0 0 0 0 0 2.9783 -0.0940 -0.3886 H 0 0 0 0 0 0 2.5335 2.2675 -0.7083 H 0 0 0 0 0 0 0.2191 3.1616 -0.5186 H 0 0 0 0 0 0 -1.6514 1.6414 0.0028 H 0 0 0 0 0 0 -4.8001 -0.6726 0.7640 H 0 0 0 0 0 0 -3.9976 -2.0201 -0.0328 H 0 0 0 0 0 0 -3.8120 -1.7688 1.7210 H 0 0 0 0 0 0 2.2329 -2.0104 3.5412 H 0 0 0 0 0 0 4.2045 -0.1125 4.4163 H 0 0 0 0 0 0 2.9271 0.7234 3.5238 H 0 0 0 0 0 0 2.5278 -0.2094 4.9714 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 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00083309 > 4_S_6_3_10_5 > 29.8546 > 6.45392e-05 > 1 > 4_S_6_3_10_5 > 4_S_6_3_10_5 > ZINC00083309-24 $$$$ ZINC00085743 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.6281 3.1382 -2.5661 C 0 0 0 0 0 0 -2.2028 2.1692 -1.4533 C 0 0 1 0 0 0 -2.5753 1.1775 -1.7167 H 0 0 0 0 0 0 -0.6662 2.0528 -1.3627 C 0 0 0 0 0 0 -0.2369 1.0254 -0.3038 C 0 0 0 0 0 0 -0.9850 1.2089 0.9739 C 0 0 0 0 0 0 -2.1714 1.8972 1.0890 C 0 0 0 0 0 0 -2.6338 1.9072 2.4709 C 0 0 0 0 0 0 -3.7591 2.4673 3.1259 C 0 0 0 0 0 0 -3.9215 2.2931 4.4510 N 0 0 0 0 0 0 -3.0141 1.6007 5.1328 C 0 0 0 0 0 0 -1.9055 1.0225 4.6829 N 0 0 0 0 0 0 -1.7500 1.1988 3.3421 C 0 0 0 0 0 0 -0.3744 0.5550 2.4654 S 0 0 0 0 0 0 -4.6865 3.1675 2.4446 N 0 0 0 0 0 0 -5.9143 3.6575 2.7004 C 0 0 0 0 0 0 -6.2206 4.3037 3.9150 C 0 0 0 0 0 0 -7.5088 4.8237 4.1410 C 0 0 0 0 0 0 -8.5194 4.7175 3.1566 C 0 0 0 0 0 0 -8.1981 4.0750 1.9375 C 0 0 0 0 0 0 -6.9103 3.5534 1.7106 C 0 0 0 0 0 0 -9.7631 5.2199 3.3745 N 0 0 0 0 0 0 -10.7382 5.4194 2.3049 C 0 0 0 0 0 0 -10.2401 5.6017 4.7018 C 0 0 0 0 0 0 -2.8381 2.5517 -0.0947 C 0 0 0 0 0 0 -2.2323 2.8255 -3.5329 H 0 0 0 0 0 0 -3.7140 3.1819 -2.6562 H 0 0 0 0 0 0 -2.2690 4.1497 -2.3727 H 0 0 0 0 0 0 -0.2537 3.0277 -1.0984 H 0 0 0 0 0 0 -0.2368 1.7874 -2.3293 H 0 0 0 0 0 0 -0.4190 0.0175 -0.6782 H 0 0 0 0 0 0 0.8369 1.0996 -0.1275 H 0 0 0 0 0 0 -3.2015 1.4977 6.1916 H 0 0 0 0 0 0 -4.4730 3.1303 1.4620 H 0 0 0 0 0 0 -5.4693 4.4081 4.6836 H 0 0 0 0 0 0 -7.6968 5.3146 5.0827 H 0 0 0 0 0 0 -8.9363 3.9601 1.1596 H 0 0 0 0 0 0 -6.7042 3.0645 0.7705 H 0 0 0 0 0 0 -10.2649 5.8582 1.4255 H 0 0 0 0 0 0 -11.1878 4.4684 2.0168 H 0 0 0 0 0 0 -11.5412 6.0944 2.6035 H 0 0 0 0 0 0 -9.8152 6.5615 4.9983 H 0 0 0 0 0 0 -11.3266 5.6890 4.7378 H 0 0 0 0 0 0 -9.9566 4.8551 5.4450 H 0 0 0 0 0 0 -2.7825 3.6343 0.0309 H 0 0 0 0 0 0 -3.8994 2.3027 -0.1241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 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 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00085743 > 2_S_25_4_1_3 > -38.4108 > 7.89216e-05 > 1 > 2_S_25_4_1_3 > 2_S_25_4_1_3 > ZINC00085743-25 $$$$ ZINC00085750 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.4927 -3.1756 -0.5427 C 0 0 0 0 0 0 2.1659 -3.5618 0.1270 C 0 0 2 0 0 0 2.3584 -3.6926 1.1934 H 0 0 0 0 0 0 1.6427 -4.9166 -0.3959 C 0 0 0 0 0 0 0.3566 -5.3451 0.3275 C 0 0 0 0 0 0 -0.6224 -4.2230 0.4172 C 0 0 0 0 0 0 -0.2983 -2.8937 0.2679 C 0 0 0 0 0 0 -1.4818 -2.0531 0.3955 C 0 0 0 0 0 0 -1.7070 -0.6558 0.3182 C 0 0 0 0 0 0 -2.9478 -0.1640 0.4939 N 0 0 0 0 0 0 -3.9528 -1.0015 0.7310 C 0 0 0 0 0 0 -3.9206 -2.3267 0.8240 N 0 0 0 0 0 0 -2.6626 -2.8167 0.6497 C 0 0 0 0 0 0 -2.3086 -4.5333 0.7098 S 0 0 0 0 0 0 -0.6958 0.2023 0.0823 N 0 0 0 0 0 0 -0.5257 1.5372 0.1258 C 0 0 0 0 0 0 -1.4902 2.4286 -0.3856 C 0 0 0 0 0 0 -1.2698 3.8181 -0.3452 C 0 0 0 0 0 0 -0.0785 4.3502 0.2022 C 0 0 0 0 0 0 0.8862 3.4458 0.7058 C 0 0 0 0 0 0 0.6674 2.0557 0.6648 C 0 0 0 0 0 0 0.1351 5.6917 0.2413 N 0 0 0 0 0 0 1.1751 6.3061 1.0633 C 0 0 0 0 0 0 -0.6653 6.6433 -0.5260 C 0 0 0 0 0 0 1.1112 -2.4376 -0.0140 C 0 0 0 0 0 0 3.3735 -3.0475 -1.6192 H 0 0 0 0 0 0 3.8810 -2.2408 -0.1372 H 0 0 0 0 0 0 4.2521 -3.9417 -0.3826 H 0 0 0 0 0 0 2.4004 -5.6942 -0.2925 H 0 0 0 0 0 0 1.4359 -4.8266 -1.4633 H 0 0 0 0 0 0 0.6000 -5.6830 1.3354 H 0 0 0 0 0 0 -0.0912 -6.1980 -0.1839 H 0 0 0 0 0 0 -4.9228 -0.5447 0.8619 H 0 0 0 0 0 0 0.1723 -0.3061 0.0659 H 0 0 0 0 0 0 -2.4089 2.0545 -0.8124 H 0 0 0 0 0 0 -2.0412 4.4628 -0.7352 H 0 0 0 0 0 0 1.8150 3.8011 1.1231 H 0 0 0 0 0 0 1.4265 1.3968 1.0587 H 0 0 0 0 0 0 2.1532 6.1808 0.5973 H 0 0 0 0 0 0 1.0057 7.3738 1.2080 H 0 0 0 0 0 0 1.2041 5.8520 2.0548 H 0 0 0 0 0 0 -0.8280 6.2822 -1.5424 H 0 0 0 0 0 0 -1.6370 6.7921 -0.0535 H 0 0 0 0 0 0 -0.1786 7.6159 -0.6085 H 0 0 0 0 0 0 1.1504 -2.0394 -1.0293 H 0 0 0 0 0 0 1.3883 -1.6153 0.6465 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 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 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00085750 > 2_R_25_4_1_3 > -38.4066 > 5.97222e-05 > 1 > 2_R_25_4_1_3 > 2_R_25_4_1_3 > ZINC00085750-26 $$$$ ZINC00089269 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.5095 -6.5721 0.7204 C 0 0 0 0 0 0 3.3976 -5.0737 0.5050 C 0 0 0 0 0 0 2.1754 -4.4250 0.7770 C 0 0 0 0 0 0 2.0455 -3.0374 0.5838 C 0 0 0 0 0 0 3.1356 -2.2793 0.1092 C 0 0 0 0 0 0 4.3603 -2.9267 -0.1552 C 0 0 0 0 0 0 4.4986 -4.3183 0.0360 C 0 0 0 0 0 0 5.8292 -4.9842 -0.2672 C 0 0 0 0 0 0 3.0527 -0.9459 -0.0647 N 0 0 0 0 0 0 2.1456 -0.0844 -0.5633 C 0 0 0 0 0 0 2.4659 1.2810 -0.7699 C 0 0 0 0 0 0 3.6579 2.0859 -0.5365 C 0 0 0 0 0 0 3.4585 3.3890 -0.9331 C 0 0 0 0 0 0 1.8772 3.7164 -1.5795 S 0 0 0 0 0 0 1.3991 2.0472 -1.3325 C 0 0 0 0 0 0 0.1598 1.5897 -1.6608 N 0 0 0 0 0 0 0.0259 0.2937 -1.3990 C 0 0 0 0 0 0 0.9219 -0.5437 -0.8863 N 0 0 0 0 0 0 4.4817 4.4750 -0.8430 C 0 0 0 0 0 0 5.9042 3.9304 -0.5963 C 0 0 2 0 0 0 6.2571 3.4969 -1.5337 H 0 0 0 0 0 0 5.8835 2.7941 0.4479 C 0 0 0 0 0 0 4.9713 1.6223 0.0361 C 0 0 0 0 0 0 6.8785 5.0487 -0.1975 C 0 0 0 0 0 0 4.2825 -6.7958 1.4557 H 0 0 0 0 0 0 2.5716 -6.9932 1.0831 H 0 0 0 0 0 0 3.7614 -7.0741 -0.2139 H 0 0 0 0 0 0 1.3255 -4.9856 1.1368 H 0 0 0 0 0 0 1.1019 -2.5598 0.8031 H 0 0 0 0 0 0 5.2031 -2.3563 -0.5162 H 0 0 0 0 0 0 6.2291 -5.4625 0.6271 H 0 0 0 0 0 0 5.7083 -5.7417 -1.0418 H 0 0 0 0 0 0 6.5668 -4.2626 -0.6186 H 0 0 0 0 0 0 3.9454 -0.4880 0.0064 H 0 0 0 0 0 0 -0.9360 -0.1367 -1.6361 H 0 0 0 0 0 0 4.1995 5.1436 -0.0288 H 0 0 0 0 0 0 4.4671 5.0786 -1.7514 H 0 0 0 0 0 0 5.5231 3.2013 1.3940 H 0 0 0 0 0 0 6.8914 2.4246 0.6411 H 0 0 0 0 0 0 4.8125 0.9827 0.9050 H 0 0 0 0 0 0 5.4922 1.0141 -0.7048 H 0 0 0 0 0 0 7.8919 4.6643 -0.0783 H 0 0 0 0 0 0 6.9120 5.8298 -0.9578 H 0 0 0 0 0 0 6.5871 5.5142 0.7447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00089269 > 20_S_19_22_24_21 > -33.8198 > 7.38965e-05 > 1 > 20_S_19_22_24_21 > 20_S_19_22_24_21 > ZINC00089269-27 $$$$ ZINC00089271 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 10.5682 -2.1900 1.2323 C 0 0 0 0 0 0 9.2541 -1.4477 1.0694 C 0 0 0 0 0 0 9.2695 -0.0855 0.7050 C 0 0 0 0 0 0 8.0652 0.6243 0.5458 C 0 0 0 0 0 0 6.8270 -0.0208 0.7431 C 0 0 0 0 0 0 6.8117 -1.3810 1.1153 C 0 0 0 0 0 0 8.0155 -2.1000 1.2769 C 0 0 0 0 0 0 7.9618 -3.5658 1.6697 C 0 0 0 0 0 0 5.6562 0.6347 0.6219 N 0 0 0 0 0 0 5.1303 1.5380 -0.2273 C 0 0 0 0 0 0 3.7588 1.8914 -0.1666 C 0 0 0 0 0 0 2.6498 1.4937 0.6910 C 0 0 0 0 0 0 1.4860 2.1273 0.3176 C 0 0 0 0 0 0 1.6509 3.2094 -1.0342 S 0 0 0 0 0 0 3.3610 2.8403 -1.1579 C 0 0 0 0 0 0 4.1606 3.4071 -2.1025 N 0 0 0 0 0 0 5.4130 2.9714 -2.0162 C 0 0 0 0 0 0 5.9268 2.0944 -1.1595 N 0 0 0 0 0 0 0.1598 1.9366 0.9802 C 0 0 0 0 0 0 0.1278 0.6958 1.8969 C 0 0 1 0 0 0 0.0803 -0.1856 1.2551 H 0 0 0 0 0 0 1.4296 0.5870 2.7189 C 0 0 0 0 0 0 2.6892 0.5142 1.8341 C 0 0 0 0 0 0 -1.1146 0.6895 2.7998 C 0 0 0 0 0 0 10.6217 -3.0281 0.5374 H 0 0 0 0 0 0 11.4202 -1.5387 1.0358 H 0 0 0 0 0 0 10.6676 -2.5726 2.2482 H 0 0 0 0 0 0 10.2056 0.4283 0.5441 H 0 0 0 0 0 0 8.0999 1.6684 0.2713 H 0 0 0 0 0 0 5.8697 -1.8851 1.2720 H 0 0 0 0 0 0 8.4347 -4.1826 0.9052 H 0 0 0 0 0 0 8.4797 -3.7266 2.6154 H 0 0 0 0 0 0 6.9345 -3.9108 1.7883 H 0 0 0 0 0 0 4.9200 0.2203 1.1678 H 0 0 0 0 0 0 6.1040 3.3811 -2.7382 H 0 0 0 0 0 0 -0.6267 1.8635 0.2280 H 0 0 0 0 0 0 -0.0612 2.8300 1.5657 H 0 0 0 0 0 0 1.5055 1.4646 3.3628 H 0 0 0 0 0 0 1.3982 -0.2761 3.3850 H 0 0 0 0 0 0 3.5653 0.6835 2.4611 H 0 0 0 0 0 0 2.7831 -0.4978 1.4378 H 0 0 0 0 0 0 -2.0299 0.7316 2.2085 H 0 0 0 0 0 0 -1.1573 -0.2168 3.4047 H 0 0 0 0 0 0 -1.1182 1.5425 3.4792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00089271 > 20_R_19_22_24_21 > -33.8198 > 8.03452e-05 > 1 > 20_R_19_22_24_21 > 20_R_19_22_24_21 > ZINC00089271-28 $$$$ ZINC00090148 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.3278 8.4539 -2.1756 C 0 0 0 0 0 0 -3.2364 7.4503 -1.8505 C 0 0 0 0 0 0 -1.8939 7.8792 -1.8028 C 0 0 0 0 0 0 -0.8641 6.9688 -1.5020 C 0 0 0 0 0 0 -1.1638 5.6164 -1.2384 C 0 0 0 0 0 0 -2.5055 5.1857 -1.2938 C 0 0 0 0 0 0 -3.5442 6.0929 -1.5946 C 0 0 0 0 0 0 -4.9786 5.5966 -1.6372 C 0 0 0 0 0 0 -0.2000 4.7141 -0.9704 N 0 0 0 0 0 0 0.9250 4.6840 -0.2311 C 0 0 0 0 0 0 1.6352 3.4754 -0.0212 C 0 0 0 0 0 0 1.4450 2.1010 -0.4670 C 0 0 0 0 0 0 2.4282 1.2795 0.0387 C 0 0 0 0 0 0 3.6015 2.0824 1.0408 S 0 0 0 0 0 0 2.7889 3.6193 0.8094 C 0 0 0 0 0 0 3.2372 4.7729 1.3790 N 0 0 0 0 0 0 2.4607 5.8099 1.0819 C 0 0 0 0 0 0 1.3640 5.8275 0.3307 N 0 0 0 0 0 0 2.8824 7.1403 1.6647 C 0 0 0 0 0 0 2.5235 -0.1892 -0.2194 C 0 0 0 0 0 0 1.2039 -0.7637 -0.7616 C 0 0 0 0 0 0 0.6046 0.1445 -1.8512 C 0 0 0 0 0 0 0.3354 1.5748 -1.3416 C 0 0 0 0 0 0 -5.0401 8.5227 -1.3533 H 0 0 0 0 0 0 -3.9159 9.4491 -2.3445 H 0 0 0 0 0 0 -4.8638 8.1568 -3.0771 H 0 0 0 0 0 0 -1.6407 8.9109 -1.9968 H 0 0 0 0 0 0 0.1581 7.3165 -1.4754 H 0 0 0 0 0 0 -2.7466 4.1519 -1.0964 H 0 0 0 0 0 0 -5.5864 6.1249 -0.9024 H 0 0 0 0 0 0 -5.4092 5.7584 -2.6255 H 0 0 0 0 0 0 -5.0398 4.5308 -1.4163 H 0 0 0 0 0 0 -0.4658 3.7744 -1.2101 H 0 0 0 0 0 0 3.5870 7.6326 0.9953 H 0 0 0 0 0 0 2.0220 7.7959 1.8021 H 0 0 0 0 0 0 3.3629 7.0055 2.6340 H 0 0 0 0 0 0 2.8124 -0.7152 0.6913 H 0 0 0 0 0 0 3.3203 -0.3666 -0.9425 H 0 0 0 0 0 0 0.4870 -0.8455 0.0564 H 0 0 0 0 0 0 1.3597 -1.7747 -1.1392 H 0 0 0 0 0 0 -0.3104 -0.2884 -2.2569 H 0 0 0 0 0 0 1.3115 0.1937 -2.6808 H 0 0 0 0 0 0 0.1753 2.2278 -2.2005 H 0 0 0 0 0 0 -0.5972 1.5755 -0.7756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 23 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 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 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00090148 > -38.7751 > 0.000116585 > 1 > ZINC00090148-29 $$$$ ZINC00090273 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 0.8293 -0.8178 -8.3377 C 0 0 0 0 0 0 0.2715 0.1023 -7.2663 C 0 0 0 0 0 0 -0.5689 -0.4366 -6.2654 C 0 0 0 0 0 0 -1.1092 0.3827 -5.2542 C 0 0 0 0 0 0 -0.7796 1.7706 -5.2720 C 0 0 0 0 0 0 0.0549 2.3233 -6.2600 C 0 0 0 0 0 0 0.5842 1.4855 -7.2639 C 0 0 0 0 0 0 1.4836 2.0830 -8.3309 C 0 0 0 0 0 0 -1.4400 2.2694 -4.1630 N 0 0 0 0 0 0 -2.0919 1.2408 -3.5969 C 0 0 0 0 0 0 -1.9341 0.0561 -4.1862 N 0 0 0 0 0 0 -1.5179 3.5490 -3.5937 C 0 0 0 0 0 0 -0.5207 4.0039 -2.6901 C 0 0 0 0 0 0 0.6950 3.4214 -2.1348 C 0 0 0 0 0 0 1.3077 4.2947 -1.2636 C 0 0 0 0 0 0 0.4964 5.8198 -1.0732 S 0 0 0 0 0 0 -0.7527 5.3254 -2.1995 C 0 0 0 0 0 0 -1.7973 6.1357 -2.5224 N 0 0 0 0 0 0 -2.6336 5.5599 -3.3773 C 0 0 0 0 0 0 -2.5586 4.3450 -3.9101 N 0 0 0 0 0 0 2.5633 4.0011 -0.5087 C 0 0 0 0 0 0 2.8627 2.4940 -0.4626 C 0 0 0 0 0 0 2.6743 1.8480 -1.8469 C 0 0 0 0 0 0 1.2492 2.0438 -2.4027 C 0 0 0 0 0 0 1.9192 -0.8157 -8.3139 H 0 0 0 0 0 0 0.4948 -1.8458 -8.1970 H 0 0 0 0 0 0 0.5035 -0.4941 -9.3264 H 0 0 0 0 0 0 -0.8156 -1.4865 -6.2540 H 0 0 0 0 0 0 0.2800 3.3786 -6.2411 H 0 0 0 0 0 0 2.4671 1.6130 -8.3090 H 0 0 0 0 0 0 1.0512 1.9357 -9.3208 H 0 0 0 0 0 0 1.6227 3.1543 -8.1844 H 0 0 0 0 0 0 -2.6985 1.3625 -2.7100 H 0 0 0 0 0 0 -3.4875 6.1521 -3.6725 H 0 0 0 0 0 0 3.3924 4.5215 -0.9895 H 0 0 0 0 0 0 2.4973 4.3983 0.5049 H 0 0 0 0 0 0 2.1822 2.0141 0.2420 H 0 0 0 0 0 0 3.8715 2.3207 -0.0867 H 0 0 0 0 0 0 2.9224 0.7864 -1.8182 H 0 0 0 0 0 0 3.3851 2.3065 -2.5359 H 0 0 0 0 0 0 1.2678 1.8317 -3.4710 H 0 0 0 0 0 0 0.5907 1.2973 -1.9568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00090273 > -27.9876 > 0.000120859 > 1 > ZINC00090273-30 $$$$ ZINC00092885 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.7298 7.6311 1.7422 C 0 0 0 0 0 0 4.4794 7.2821 0.9574 C 0 0 0 0 0 0 4.0455 5.9417 0.9070 C 0 0 0 0 0 0 2.8760 5.5909 0.1928 C 0 0 0 0 0 0 2.1334 6.6047 -0.4470 C 0 0 0 0 0 0 2.5609 7.9472 -0.4034 C 0 0 0 0 0 0 3.7471 8.2858 0.2846 C 0 0 0 0 0 0 4.1691 9.5891 0.3183 O 0 0 0 0 0 0 5.0743 9.9114 -0.7256 C 0 0 0 0 0 0 1.7423 9.0204 -1.0957 C 0 0 0 0 0 0 2.3691 4.2655 0.1171 N 0 0 0 0 0 0 2.9951 3.0946 0.3325 C 0 0 0 0 0 0 4.2002 2.9880 0.5538 O 0 0 0 0 0 0 2.1554 1.8793 0.1839 C 0 0 0 0 0 0 2.4666 0.5927 -0.1984 C 0 0 0 0 0 0 1.3274 -0.2768 -0.2011 C 0 0 0 0 0 0 0.1782 0.3493 0.2045 C 0 0 0 0 0 0 0.4594 2.0191 0.5995 S 0 0 0 0 0 0 1.4053 -1.7234 -0.5959 C 0 0 0 0 0 0 2.6954 -2.0407 -1.3720 C 0 0 0 0 0 0 3.9327 -1.4166 -0.7034 C 0 0 0 0 0 0 3.8367 0.1181 -0.6092 C 0 0 0 0 0 0 6.5968 7.6460 1.0823 H 0 0 0 0 0 0 5.6345 8.6108 2.2110 H 0 0 0 0 0 0 5.9129 6.9014 2.5312 H 0 0 0 0 0 0 4.6184 5.1929 1.4331 H 0 0 0 0 0 0 1.2292 6.3553 -0.9822 H 0 0 0 0 0 0 5.9815 9.3092 -0.6682 H 0 0 0 0 0 0 4.6209 9.7596 -1.7058 H 0 0 0 0 0 0 5.3626 10.9595 -0.6482 H 0 0 0 0 0 0 2.1820 9.2647 -2.0623 H 0 0 0 0 0 0 0.7154 8.6927 -1.2576 H 0 0 0 0 0 0 1.7114 9.9284 -0.4926 H 0 0 0 0 0 0 1.4063 4.1769 -0.1632 H 0 0 0 0 0 0 -0.8137 -0.0676 0.3055 H 0 0 0 0 0 0 1.3696 -2.3420 0.3016 H 0 0 0 0 0 0 0.5397 -2.0075 -1.1952 H 0 0 0 0 0 0 2.8153 -3.1199 -1.4720 H 0 0 0 0 0 0 2.6104 -1.6452 -2.3851 H 0 0 0 0 0 0 4.0230 -1.8260 0.3037 H 0 0 0 0 0 0 4.8438 -1.7007 -1.2308 H 0 0 0 0 0 0 4.5962 0.4762 0.0866 H 0 0 0 0 0 0 4.0888 0.5533 -1.5767 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 11 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC00092885 > 17.1254 > 7.87407e-05 > 1 > ZINC00092885-31 $$$$ ZINC00093195 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.0797 -4.9695 -1.1008 C 0 0 0 0 0 0 -0.3286 -4.4519 0.1417 C 0 0 0 0 0 0 1.1209 -4.9794 0.0679 C 0 0 0 0 0 0 -0.9761 -5.0373 1.4121 C 0 0 0 0 0 0 -0.4062 -2.9151 0.1865 C 0 0 0 0 0 0 -1.6693 -2.2832 0.2578 C 0 0 0 0 0 0 -1.7830 -0.8809 0.3022 C 0 0 0 0 0 0 -0.6256 -0.0698 0.2828 C 0 0 0 0 0 0 0.6366 -0.6914 0.2009 C 0 0 0 0 0 0 0.7472 -2.0946 0.1568 C 0 0 0 0 0 0 -0.6524 1.3513 0.3058 N 0 0 0 0 0 0 -1.6507 2.1890 0.6393 C 0 0 0 0 0 0 -2.7375 1.8282 1.0882 O 0 0 0 0 0 0 -1.3391 3.6358 0.5332 C 0 0 0 0 0 0 -1.8269 4.7237 1.2220 C 0 0 0 0 0 0 -1.2740 5.9646 0.7673 C 0 0 0 0 0 0 -0.3819 5.8043 -0.2605 C 0 0 0 0 0 0 -0.2058 4.1322 -0.7065 S 0 0 0 0 0 0 -1.6402 7.2904 1.3704 C 0 0 0 0 0 0 -2.9250 7.2086 2.2142 C 0 0 0 0 0 0 -2.9359 5.9705 3.1286 C 0 0 0 0 0 0 -2.8454 4.6573 2.3290 C 0 0 0 0 0 0 -0.6558 -4.5551 -2.0162 H 0 0 0 0 0 0 -1.0255 -6.0559 -1.1764 H 0 0 0 0 0 0 -2.1365 -4.7035 -1.0830 H 0 0 0 0 0 0 1.7057 -4.6729 0.9360 H 0 0 0 0 0 0 1.1443 -6.0693 0.0388 H 0 0 0 0 0 0 1.6328 -4.6274 -0.8285 H 0 0 0 0 0 0 -2.0302 -4.7732 1.4959 H 0 0 0 0 0 0 -0.9180 -6.1261 1.4249 H 0 0 0 0 0 0 -0.4775 -4.6714 2.3105 H 0 0 0 0 0 0 -2.5737 -2.8722 0.2777 H 0 0 0 0 0 0 -2.7724 -0.4511 0.3442 H 0 0 0 0 0 0 1.5379 -0.0969 0.1771 H 0 0 0 0 0 0 1.7381 -2.5164 0.1004 H 0 0 0 0 0 0 0.2069 1.8113 0.0543 H 0 0 0 0 0 0 0.1758 6.5637 -0.7897 H 0 0 0 0 0 0 -0.8215 7.6335 2.0039 H 0 0 0 0 0 0 -1.7612 8.0472 0.5946 H 0 0 0 0 0 0 -3.0472 8.1208 2.7988 H 0 0 0 0 0 0 -3.7866 7.1535 1.5471 H 0 0 0 0 0 0 -2.0833 6.0326 3.8062 H 0 0 0 0 0 0 -3.8267 5.9618 3.7575 H 0 0 0 0 0 0 -2.6245 3.8333 3.0086 H 0 0 0 0 0 0 -3.8220 4.4326 1.8983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 M END > ZINC00093195 > 13.8042 > 9.33815e-05 > 1 > ZINC00093195-32 $$$$ ZINC00095331 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.0498 -4.3444 1.4426 C 0 0 0 0 0 0 -1.0339 -2.8118 1.4387 C 0 0 0 0 0 0 -1.3700 -2.2253 0.0567 C 0 0 0 0 0 0 -1.3228 -0.7018 0.0375 C 0 0 0 0 0 0 -2.4554 0.0269 0.0420 C 0 0 0 0 0 0 -2.4550 1.5056 0.0374 C 0 0 0 0 0 0 -3.4957 2.1578 0.0404 O 0 0 0 0 0 0 -1.2290 2.1059 0.0339 O 0 0 0 0 0 0 -0.0403 1.4059 0.0162 C 0 0 0 0 0 0 -0.0197 -0.0107 0.0136 C 0 0 0 0 0 0 1.2174 -0.6988 -0.0219 C 0 0 0 0 0 0 2.4493 -0.0048 -0.0344 C 0 0 0 0 0 0 3.8500 -0.3420 -0.0578 C 0 0 0 0 0 0 4.5180 0.8595 -0.0919 C 0 0 0 0 0 0 3.6634 1.9276 -0.0705 O 0 0 0 0 0 0 2.3842 1.4110 -0.0351 C 0 0 0 0 0 0 1.1739 2.1269 -0.0094 C 0 0 0 0 0 0 1.1725 3.6452 -0.0128 C 0 0 0 0 0 0 4.3667 -1.7110 -0.0577 C 0 0 0 0 0 0 3.7976 -2.7009 0.7738 C 0 0 0 0 0 0 4.3064 -4.0145 0.7679 C 0 0 0 0 0 0 5.3902 -4.3464 -0.0655 C 0 0 0 0 0 0 5.9675 -3.3638 -0.8907 C 0 0 0 0 0 0 5.4594 -2.0496 -0.8847 C 0 0 0 0 0 0 5.8784 -5.6083 -0.0714 F 0 0 0 0 0 0 -0.3139 -4.7494 0.7471 H 0 0 0 0 0 0 -0.8170 -4.7335 2.4343 H 0 0 0 0 0 0 -2.0288 -4.7310 1.1575 H 0 0 0 0 0 0 -0.0558 -2.4673 1.7746 H 0 0 0 0 0 0 -1.7508 -2.4427 2.1736 H 0 0 0 0 0 0 -2.3782 -2.5473 -0.2088 H 0 0 0 0 0 0 -0.7233 -2.6275 -0.7240 H 0 0 0 0 0 0 -3.4203 -0.4571 0.0593 H 0 0 0 0 0 0 1.2442 -1.7763 -0.0437 H 0 0 0 0 0 0 5.5688 1.1097 -0.1187 H 0 0 0 0 0 0 0.6622 4.0238 0.8729 H 0 0 0 0 0 0 2.1846 4.0502 -0.0187 H 0 0 0 0 0 0 0.6530 4.0193 -0.8950 H 0 0 0 0 0 0 2.9756 -2.4559 1.4302 H 0 0 0 0 0 0 3.8708 -4.7700 1.4047 H 0 0 0 0 0 0 6.7997 -3.6231 -1.5280 H 0 0 0 0 0 0 5.9072 -1.3054 -1.5270 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 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 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 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00095331 > 8.15184 > 7.51192e-05 > 1 > ZINC00095331-33 $$$$ ZINC00102990 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.7307 9.4505 0.1883 C 0 0 0 0 0 0 3.4145 9.2492 1.4024 C 0 0 0 0 0 0 4.2770 8.1459 1.5514 C 0 0 0 0 0 0 4.4614 7.2378 0.4872 C 0 0 0 0 0 0 3.7751 7.4456 -0.7283 C 0 0 0 0 0 0 2.9113 8.5479 -0.8771 C 0 0 0 0 0 0 5.3867 6.0368 0.6531 C 0 0 0 0 0 0 4.7953 4.9447 1.4732 N 0 0 0 0 0 0 3.8217 4.1992 0.8487 C 0 0 0 0 0 0 3.5630 4.2971 -0.3541 O 0 0 0 0 0 0 3.0859 3.2128 1.7048 C 0 0 0 0 0 0 1.9899 2.3384 1.3773 C 0 0 0 0 0 0 1.6376 1.5517 2.4588 C 0 0 0 0 0 0 2.6189 1.8932 3.8622 S 0 0 0 0 0 0 3.5076 3.0982 2.9920 C 0 0 0 0 0 0 4.5034 3.8386 3.5062 N 0 0 0 0 0 0 4.7621 3.7051 4.4738 H 0 0 0 0 0 0 5.1718 4.7908 2.8039 C 0 0 0 0 0 0 6.3498 5.6197 3.6479 S 0 0 0 0 0 0 0.6058 0.4692 2.5438 C 0 0 0 0 0 0 0.5599 -0.4111 1.2886 C 0 0 0 0 0 0 -0.2314 0.2151 0.1279 C 0 0 0 0 0 0 -0.1050 1.7442 -0.0015 C 0 0 0 0 0 0 1.3362 2.2795 0.0125 C 0 0 0 0 0 0 2.0691 10.2969 0.0738 H 0 0 0 0 0 0 3.2799 9.9423 2.2201 H 0 0 0 0 0 0 4.8001 8.0061 2.4861 H 0 0 0 0 0 0 3.9006 6.7534 -1.5490 H 0 0 0 0 0 0 2.3866 8.6991 -1.8092 H 0 0 0 0 0 0 6.3491 6.4006 1.0090 H 0 0 0 0 0 0 5.6415 5.6523 -0.3367 H 0 0 0 0 0 0 -0.3756 0.8951 2.7549 H 0 0 0 0 0 0 0.8371 -0.1683 3.3981 H 0 0 0 0 0 0 0.0978 -1.3678 1.5350 H 0 0 0 0 0 0 1.5774 -0.6478 0.9735 H 0 0 0 0 0 0 -1.2884 -0.0268 0.2469 H 0 0 0 0 0 0 0.0765 -0.2604 -0.8043 H 0 0 0 0 0 0 -0.5688 2.0304 -0.9464 H 0 0 0 0 0 0 -0.6903 2.2487 0.7684 H 0 0 0 0 0 0 1.9534 1.7024 -0.6770 H 0 0 0 0 0 0 1.2889 3.2839 -0.4077 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 24 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00102990 > 13.4775 > 0.000117485 > 1 > ZINC00102990-34 $$$$ ZINC00103375 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.5188 -2.9255 4.9002 C 0 0 0 0 0 0 1.9753 -2.1358 3.7655 N 0 0 0 0 0 0 2.8369 -2.5786 2.8436 C 0 0 0 0 0 0 3.3558 -3.6935 2.9103 O 0 0 0 0 0 0 3.2142 -1.5734 1.7944 C 0 0 0 0 0 0 2.2936 -0.6839 1.1218 C 0 0 0 0 0 0 2.9426 0.1627 0.2479 C 0 0 0 0 0 0 4.6510 -0.1478 0.2020 S 0 0 0 0 0 0 4.5221 -1.4452 1.3644 C 0 0 0 0 0 0 5.5727 -2.2173 1.7570 N 0 0 0 0 0 0 6.8940 -1.9905 1.6576 C 0 0 0 0 0 0 7.4005 -0.9677 1.2004 O 0 0 0 0 0 0 7.7452 -3.1112 2.1836 C 0 0 0 0 0 0 7.4113 -3.7389 3.4086 C 0 0 0 0 0 0 8.2108 -4.7784 3.9230 C 0 0 0 0 0 0 9.3558 -5.1971 3.2206 C 0 0 0 0 0 0 9.6989 -4.5747 2.0056 C 0 0 0 0 0 0 8.9022 -3.5355 1.4860 C 0 0 0 0 0 0 9.2553 -2.9781 0.3028 F 0 0 0 0 0 0 2.3933 1.2680 -0.6022 C 0 0 0 0 0 0 1.2505 2.0422 0.0660 C 0 0 0 0 0 0 -0.1061 1.3238 -0.0224 C 0 0 0 0 0 0 -0.0406 -0.2048 0.1458 C 0 0 0 0 0 0 0.7935 -0.6781 1.3469 C 0 0 0 0 0 0 1.0291 -3.8403 4.5623 H 0 0 0 0 0 0 2.3586 -3.2043 5.5387 H 0 0 0 0 0 0 0.8073 -2.3569 5.4989 H 0 0 0 0 0 0 1.6551 -1.1837 3.6776 H 0 0 0 0 0 0 5.3177 -3.0929 2.1950 H 0 0 0 0 0 0 6.5439 -3.4193 3.9688 H 0 0 0 0 0 0 7.9479 -5.2511 4.8590 H 0 0 0 0 0 0 9.9723 -5.9931 3.6125 H 0 0 0 0 0 0 10.5759 -4.8927 1.4615 H 0 0 0 0 0 0 3.1985 1.9714 -0.8191 H 0 0 0 0 0 0 2.0795 0.8773 -1.5708 H 0 0 0 0 0 0 1.1485 3.0168 -0.4130 H 0 0 0 0 0 0 1.5104 2.2501 1.1050 H 0 0 0 0 0 0 -0.5630 1.5400 -0.9892 H 0 0 0 0 0 0 -0.7778 1.7498 0.7238 H 0 0 0 0 0 0 -1.0635 -0.5636 0.2672 H 0 0 0 0 0 0 0.3245 -0.6810 -0.7656 H 0 0 0 0 0 0 0.5420 -0.0785 2.2220 H 0 0 0 0 0 0 0.4582 -1.6912 1.5708 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 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 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 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00103375 > 24.6418 > 0.000106829 > 1 > ZINC00103375-35 $$$$ ZINC00106671 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.0840 2.5654 6.9410 C 0 0 0 0 0 0 -1.1348 3.9271 6.2107 S 0 0 0 0 0 0 -0.2440 3.3001 4.8167 C 0 0 0 0 0 0 0.6934 4.1358 4.1810 C 0 0 0 0 0 0 1.4182 3.6704 3.0666 C 0 0 0 0 0 0 1.2147 2.3628 2.5777 C 0 0 0 0 0 0 0.2704 1.5292 3.2169 C 0 0 0 0 0 0 -0.4561 1.9930 4.3310 C 0 0 0 0 0 0 2.0020 1.8880 1.3584 C 0 0 1 0 0 0 2.8372 2.5806 1.2441 H 0 0 0 0 0 0 2.6066 0.4948 1.5130 C 0 0 0 0 0 0 2.0168 -0.6657 1.1154 C 0 0 0 0 0 0 2.6719 -2.0323 1.3039 C 0 0 0 0 0 0 3.7588 -2.0262 2.3838 C 0 0 0 0 0 0 4.7264 -0.8605 2.1719 C 0 0 0 0 0 0 3.9747 0.4685 2.1146 C 0 0 0 0 0 0 4.5494 1.4641 2.5574 O 0 0 0 0 0 0 0.7521 -0.8147 0.5484 N 0 0 0 0 0 0 -0.1426 0.0735 0.0550 C 0 0 0 0 0 0 -1.4006 -0.4630 -0.2985 C 0 0 0 0 0 0 -2.4051 0.3427 -0.8649 C 0 0 0 0 0 0 -2.1585 1.7058 -1.0964 C 0 0 0 0 0 0 -0.9102 2.2558 -0.7559 C 0 0 0 0 0 0 0.0982 1.4570 -0.1758 C 0 0 0 0 0 0 1.2557 2.0659 0.1250 N 0 0 0 0 0 0 -1.4230 1.7453 7.2220 H 0 0 0 0 0 0 -2.6008 2.9110 7.8362 H 0 0 0 0 0 0 -2.8305 2.1961 6.2378 H 0 0 0 0 0 0 0.8580 5.1371 4.5508 H 0 0 0 0 0 0 2.1364 4.3215 2.5905 H 0 0 0 0 0 0 0.0948 0.5294 2.8508 H 0 0 0 0 0 0 -1.1724 1.3344 4.7943 H 0 0 0 0 0 0 1.9264 -2.7929 1.5421 H 0 0 0 0 0 0 3.1181 -2.3202 0.3503 H 0 0 0 0 0 0 3.2976 -1.9424 3.3694 H 0 0 0 0 0 0 4.3020 -2.9715 2.3761 H 0 0 0 0 0 0 5.4601 -0.8226 2.9773 H 0 0 0 0 0 0 5.2766 -0.9849 1.2394 H 0 0 0 0 0 0 0.4625 -1.7700 0.4181 H 0 0 0 0 0 0 -1.6107 -1.5098 -0.1380 H 0 0 0 0 0 0 -3.3619 -0.0865 -1.1253 H 0 0 0 0 0 0 -2.9242 2.3309 -1.5328 H 0 0 0 0 0 0 -0.7402 3.3070 -0.9354 H 0 0 0 0 0 0 1.3158 3.0107 -0.2170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 M END > ZINC00106671 > 9_S_25_11_6_10 > 35.6551 > 0.000111611 > 1 > 9_S_25_11_6_10 > 9_S_25_11_6_10 > ZINC00106671-36 $$$$ ZINC00110822 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.3389 3.4684 2.8558 C 0 0 0 0 0 0 -0.3736 3.0891 1.7244 C 0 0 0 0 0 0 -0.4489 1.6001 1.3475 C 0 0 1 0 0 0 -1.4854 1.3664 1.0977 H 0 0 0 0 0 0 0.4386 1.2660 0.1403 C 0 0 0 0 0 0 -0.0104 0.8369 2.4645 O 0 0 0 0 0 0 -0.6396 -0.3138 2.8039 C 0 0 0 0 0 0 -1.5869 -0.8001 2.1873 O 0 0 0 0 0 0 -0.0608 -0.9347 4.0023 C 0 0 0 0 0 0 -0.3606 -2.0804 4.7041 C 0 0 0 0 0 0 0.5725 -2.1555 5.7940 C 0 0 0 0 0 0 1.4094 -1.0758 5.7168 C 0 0 0 0 0 0 1.0076 -0.3313 4.6322 N 0 0 0 0 0 0 1.4173 0.5323 4.3005 H 0 0 0 0 0 0 2.5507 -0.7134 6.6050 C 0 0 0 0 0 0 2.9887 -1.9387 7.4363 C 0 0 2 0 0 0 3.5068 -2.6072 6.7458 H 0 0 0 0 0 0 1.7883 -2.7529 7.9806 C 0 0 0 0 0 0 0.7789 -3.1416 6.8898 C 0 0 0 0 0 0 0.1686 -4.2059 6.9638 O 0 0 0 0 0 0 3.9799 -1.5630 8.5294 C 0 0 0 0 0 0 3.5648 -0.7943 9.6398 C 0 0 0 0 0 0 4.4862 -0.4477 10.6476 C 0 0 0 0 0 0 5.8262 -0.8662 10.5527 C 0 0 0 0 0 0 6.2455 -1.6322 9.4494 C 0 0 0 0 0 0 5.3262 -1.9802 8.4400 C 0 0 0 0 0 0 6.7107 -0.5316 11.5207 F 0 0 0 0 0 0 -1.4598 -3.0669 4.3863 C 0 0 0 0 0 0 -2.3701 3.2368 2.5873 H 0 0 0 0 0 0 -1.1059 2.9304 3.7753 H 0 0 0 0 0 0 -1.2836 4.5351 3.0742 H 0 0 0 0 0 0 0.6463 3.3505 2.0090 H 0 0 0 0 0 0 -0.6106 3.6932 0.8477 H 0 0 0 0 0 0 0.3638 0.2091 -0.1175 H 0 0 0 0 0 0 1.4868 1.4871 0.3429 H 0 0 0 0 0 0 0.1381 1.8386 -0.7373 H 0 0 0 0 0 0 3.3909 -0.3311 6.0238 H 0 0 0 0 0 0 2.2334 0.0945 7.2654 H 0 0 0 0 0 0 2.1419 -3.6624 8.4657 H 0 0 0 0 0 0 1.2502 -2.1797 8.7341 H 0 0 0 0 0 0 2.5393 -0.4656 9.7265 H 0 0 0 0 0 0 4.1697 0.1393 11.4970 H 0 0 0 0 0 0 7.2750 -1.9515 9.3821 H 0 0 0 0 0 0 5.6643 -2.5696 7.5998 H 0 0 0 0 0 0 -1.1497 -3.7269 3.5763 H 0 0 0 0 0 0 -1.7091 -3.6801 5.2515 H 0 0 0 0 0 0 -2.3676 -2.5483 4.0781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 19 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 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00110822 > 3_R_6_2_5_4 > 16_R_21_18_15_17 > 25.5587 > 7.17694e-05 > 1 > 3_R_6_2_5_4 > 16_R_21_18_15_17 > 3_R_6_2_5_4 > 16_R_21_18_15_17 > ZINC00110822-37 $$$$ ZINC00110838 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.0692 -0.3935 0.0331 C 0 0 0 0 0 0 2.6579 1.0602 0.0162 C 0 0 0 0 0 0 3.5322 2.2000 -0.0064 C 0 0 0 0 0 0 2.7618 3.3306 -0.0301 C 0 0 0 0 0 0 1.4482 2.9237 -0.0003 N 0 0 0 0 0 0 0.6272 3.5151 -0.0041 H 0 0 0 0 0 0 1.3701 1.5467 0.0188 C 0 0 0 0 0 0 0.0537 0.8959 0.0332 C 0 0 0 0 0 0 -0.0907 -0.3262 0.0413 O 0 0 0 0 0 0 -0.9658 1.7898 0.0407 O 0 0 0 0 0 0 -2.3165 1.3462 0.0424 C 0 0 0 0 0 0 -2.8265 1.2626 1.4885 C 0 0 0 0 0 0 -3.1348 2.3334 -0.7987 C 0 0 0 0 0 0 3.1965 4.7561 -0.0744 C 0 0 0 0 0 0 4.6721 4.8494 -0.5194 C 0 0 2 0 0 0 4.6838 4.6272 -1.5882 H 0 0 0 0 0 0 5.5655 3.7686 0.1393 C 0 0 0 0 0 0 5.0135 2.3450 -0.0292 C 0 0 0 0 0 0 5.7831 1.3937 -0.1450 O 0 0 0 0 0 0 5.2341 6.2538 -0.3446 C 0 0 0 0 0 0 5.4542 6.7820 0.9472 C 0 0 0 0 0 0 5.9725 8.0826 1.1036 C 0 0 0 0 0 0 6.2737 8.8628 -0.0279 C 0 0 0 0 0 0 6.0569 8.3422 -1.3170 C 0 0 0 0 0 0 5.5386 7.0418 -1.4764 C 0 0 0 0 0 0 6.7703 10.1125 0.1235 F 0 0 0 0 0 0 2.9803 -0.8208 -0.9656 H 0 0 0 0 0 0 4.0993 -0.5135 0.3667 H 0 0 0 0 0 0 2.4354 -0.9669 0.7095 H 0 0 0 0 0 0 -2.3959 0.3622 -0.4231 H 0 0 0 0 0 0 -2.2436 0.5454 2.0674 H 0 0 0 0 0 0 -2.7613 2.2281 1.9907 H 0 0 0 0 0 0 -3.8667 0.9380 1.5186 H 0 0 0 0 0 0 -2.7616 2.3749 -1.8224 H 0 0 0 0 0 0 -4.1826 2.0353 -0.8426 H 0 0 0 0 0 0 -3.0904 3.3414 -0.3855 H 0 0 0 0 0 0 2.5619 5.3364 -0.7455 H 0 0 0 0 0 0 3.0762 5.1865 0.9205 H 0 0 0 0 0 0 6.5691 3.8036 -0.2838 H 0 0 0 0 0 0 5.6646 3.9562 1.2075 H 0 0 0 0 0 0 5.2275 6.1950 1.8255 H 0 0 0 0 0 0 6.1416 8.4869 2.0906 H 0 0 0 0 0 0 6.2908 8.9451 -2.1820 H 0 0 0 0 0 0 5.3789 6.6567 -2.4733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00110838 > 15_R_20_17_14_16 > 26.089 > 6.94337e-05 > 1 > 15_R_20_17_14_16 > 15_R_20_17_14_16 > ZINC00110838-38 $$$$ ZINC00116504 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.6984 2.4467 2.5332 C 0 0 0 0 0 0 -4.3523 2.2908 1.1986 C 0 0 0 0 0 0 -5.6029 2.6472 0.7788 C 0 0 0 0 0 0 -5.7303 2.2706 -0.5854 C 0 0 0 0 0 0 -4.5551 1.6918 -0.9740 C 0 0 0 0 0 0 -3.7024 1.7053 0.1204 N 0 0 0 0 0 0 -2.3837 1.2001 0.1398 C 0 0 0 0 0 0 -1.2817 1.9824 -0.1308 C 0 0 0 0 0 0 -0.0522 1.2509 0.0101 C 0 0 0 0 0 0 -0.2595 -0.0571 0.3775 C 0 0 0 0 0 0 -1.9505 -0.4328 0.5533 S 0 0 0 0 0 0 0.8062 -1.0798 0.5958 C 0 0 0 0 0 0 2.1458 -0.6435 -0.0212 C 0 0 0 0 0 0 2.4444 0.8389 0.2737 C 0 0 0 0 0 0 1.3384 1.7790 -0.2507 C 0 0 0 0 0 0 -1.3684 3.4149 -0.5303 C 0 0 0 0 0 0 -1.8896 3.8042 -1.5760 O 0 0 0 0 0 0 -0.8173 4.2598 0.3424 N 0 0 0 0 0 0 -0.8725 5.6366 0.1094 N 0 0 0 0 0 0 -0.3182 6.4684 0.9922 C 0 0 0 0 0 0 0.2629 6.0585 1.9959 O 0 0 0 0 0 0 -0.4297 7.9593 0.7130 C 0 0 0 0 0 0 -4.1423 1.1241 -2.2929 C 0 0 0 0 0 0 -2.8513 3.1298 2.4742 H 0 0 0 0 0 0 -4.4001 2.8463 3.2653 H 0 0 0 0 0 0 -3.3387 1.4872 2.9054 H 0 0 0 0 0 0 -6.3535 3.1282 1.3890 H 0 0 0 0 0 0 -6.5951 2.4107 -1.2176 H 0 0 0 0 0 0 0.9321 -1.2321 1.6683 H 0 0 0 0 0 0 0.4990 -2.0412 0.1823 H 0 0 0 0 0 0 2.9527 -1.2832 0.3378 H 0 0 0 0 0 0 2.1018 -0.7804 -1.1027 H 0 0 0 0 0 0 2.5279 0.9616 1.3545 H 0 0 0 0 0 0 3.4104 1.1286 -0.1410 H 0 0 0 0 0 0 1.4702 1.9109 -1.3254 H 0 0 0 0 0 0 1.4774 2.7654 0.1916 H 0 0 0 0 0 0 -0.3811 4.0424 1.2294 H 0 0 0 0 0 0 -1.3842 5.8540 -0.7380 H 0 0 0 0 0 0 -1.4758 8.2624 0.6705 H 0 0 0 0 0 0 0.0595 8.5310 1.5021 H 0 0 0 0 0 0 0.0476 8.2075 -0.2348 H 0 0 0 0 0 0 -3.8388 0.0822 -2.1910 H 0 0 0 0 0 0 -4.9625 1.1667 -3.0091 H 0 0 0 0 0 0 -3.3048 1.6834 -2.7106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 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 16 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00116504 > -18.6615 > 7.04668e-05 > 1 > ZINC00116504-39 $$$$ ZINC00118510 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.2701 4.8427 1.5464 C 0 0 0 0 0 0 1.2137 4.0628 1.2738 C 0 0 0 0 0 0 0.9174 3.4747 -0.0958 C 0 0 0 0 0 0 0.9842 1.9868 -0.0824 N 0 0 0 0 0 0 2.2131 1.4250 -0.3516 C 0 0 0 0 0 0 3.1569 2.1271 -0.7242 O 0 0 0 0 0 0 2.3328 -0.0455 -0.2054 C 0 0 0 0 0 0 1.1809 -0.7353 -0.0609 C 0 0 0 0 0 0 -0.0265 -0.0696 0.0779 N 0 0 0 0 0 0 -0.8499 -0.6259 0.2512 H 0 0 0 0 0 0 -0.1636 1.2670 0.1915 C 0 0 0 0 0 0 -1.6779 1.8323 0.6088 S 0 0 0 0 0 0 1.0968 -2.2016 0.0330 C 0 0 0 0 0 0 -0.1274 -2.9048 -0.0966 C 0 0 0 0 0 0 -0.1588 -4.3107 -0.0294 C 0 0 0 0 0 0 1.0331 -5.0315 0.1597 C 0 0 0 0 0 0 2.2536 -4.3429 0.2761 C 0 0 0 0 0 0 2.2868 -2.9338 0.2073 C 0 0 0 0 0 0 3.6173 -2.2219 0.3511 C 0 0 0 0 0 0 3.7207 -0.7556 -0.1966 C 0 0 0 0 0 0 4.7597 -0.0239 0.7182 C 0 0 0 0 0 0 6.1843 -0.5950 0.5974 C 0 0 0 0 0 0 6.6736 -0.5223 -0.8551 C 0 0 0 0 0 0 5.7243 -1.2720 -1.7994 C 0 0 0 0 0 0 4.2667 -0.7851 -1.6566 C 0 0 0 0 0 0 2.9919 5.0950 0.7824 H 0 0 0 0 0 0 2.4298 5.2390 2.5385 H 0 0 0 0 0 0 0.5112 3.8289 2.0622 H 0 0 0 0 0 0 1.6006 3.9107 -0.8272 H 0 0 0 0 0 0 -0.0476 3.8520 -0.4343 H 0 0 0 0 0 0 -1.0599 -2.3874 -0.2627 H 0 0 0 0 0 0 -1.0973 -4.8370 -0.1286 H 0 0 0 0 0 0 1.0124 -6.1107 0.2113 H 0 0 0 0 0 0 3.1668 -4.9026 0.4200 H 0 0 0 0 0 0 4.4000 -2.8625 -0.0497 H 0 0 0 0 0 0 3.7922 -2.2161 1.4278 H 0 0 0 0 0 0 4.8536 1.0320 0.4806 H 0 0 0 0 0 0 4.4366 -0.0514 1.7599 H 0 0 0 0 0 0 6.2250 -1.6233 0.9569 H 0 0 0 0 0 0 6.8602 -0.0264 1.2375 H 0 0 0 0 0 0 7.6804 -0.9344 -0.9330 H 0 0 0 0 0 0 6.7443 0.5221 -1.1637 H 0 0 0 0 0 0 5.7967 -2.3440 -1.6208 H 0 0 0 0 0 0 6.0521 -1.1292 -2.8298 H 0 0 0 0 0 0 3.6176 -1.4006 -2.2813 H 0 0 0 0 0 0 4.2211 0.2155 -2.0875 H 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 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 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00118510 > 37.2093 > 4.91596e-05 > 1 > ZINC00118510-40 $$$$ ZINC00118512 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.2477 1.2916 0.1012 C 0 0 0 0 0 0 -0.0992 -0.0398 0.1633 C 0 0 0 0 0 0 -1.2540 -1.0259 0.2243 C 0 0 0 0 0 0 -1.2939 -1.9043 -0.9781 N 0 0 0 0 0 0 -2.0342 -1.4481 -2.0467 C 0 0 0 0 0 0 -2.7083 -0.4187 -1.9505 O 0 0 0 0 0 0 -2.0014 -2.2554 -3.2897 C 0 0 0 0 0 0 -1.4044 -3.4639 -3.2187 C 0 0 0 0 0 0 -0.7659 -3.8635 -2.0554 N 0 0 0 0 0 0 -0.2861 -4.7505 -2.0661 H 0 0 0 0 0 0 -0.5987 -3.0986 -0.9578 C 0 0 0 0 0 0 0.3865 -3.7152 0.2406 S 0 0 0 0 0 0 -1.3254 -4.4235 -4.3347 C 0 0 0 0 0 0 -0.8668 -5.7547 -4.1612 C 0 0 0 0 0 0 -0.8255 -6.6505 -5.2462 C 0 0 0 0 0 0 -1.2481 -6.2313 -6.5189 C 0 0 0 0 0 0 -1.7146 -4.9176 -6.6999 C 0 0 0 0 0 0 -1.7583 -4.0179 -5.6136 C 0 0 0 0 0 0 -2.2603 -2.6090 -5.8624 C 0 0 0 0 0 0 -2.6113 -1.7230 -4.6177 C 0 0 0 0 0 0 -4.1526 -1.6066 -4.5300 C 0 0 0 0 0 0 -4.5745 -0.4743 -5.4816 C 0 0 0 0 0 0 -3.2880 0.2339 -5.9233 C 0 0 0 0 0 0 -2.1982 -0.2685 -4.9733 C 0 0 0 0 0 0 0.6098 1.9475 0.0650 H 0 0 0 0 0 0 -1.2285 1.7453 0.0832 H 0 0 0 0 0 0 0.8970 -0.4608 0.1781 H 0 0 0 0 0 0 -1.1824 -1.5874 1.1558 H 0 0 0 0 0 0 -2.1869 -0.4758 0.3621 H 0 0 0 0 0 0 -0.5480 -6.1226 -3.1982 H 0 0 0 0 0 0 -0.4732 -7.6617 -5.1008 H 0 0 0 0 0 0 -1.2180 -6.9164 -7.3542 H 0 0 0 0 0 0 -2.0397 -4.6012 -7.6807 H 0 0 0 0 0 0 -1.4598 -2.1412 -6.4365 H 0 0 0 0 0 0 -3.1016 -2.6573 -6.5557 H 0 0 0 0 0 0 -4.6532 -2.5472 -4.7652 H 0 0 0 0 0 0 -4.4776 -1.3413 -3.5240 H 0 0 0 0 0 0 -5.2418 0.2191 -4.9674 H 0 0 0 0 0 0 -5.1164 -0.8619 -6.3452 H 0 0 0 0 0 0 -3.3848 1.3202 -5.8994 H 0 0 0 0 0 0 -3.0458 -0.0461 -6.9494 H 0 0 0 0 0 0 -2.1915 0.4010 -4.1171 H 0 0 0 0 0 0 -1.2012 -0.1940 -5.4094 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 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 19 35 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00118512 > 47.0127 > 6.01688e-05 > 1 > ZINC00118512-41 $$$$ ZINC00118964 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.8159 0.7245 1.7953 C 0 0 0 0 0 0 -5.6430 1.5857 1.3130 C 0 0 0 0 0 0 -6.1954 3.2432 0.8148 S 0 0 0 0 0 0 -4.6696 4.0273 0.3239 C 0 0 0 0 0 0 -4.7741 5.2844 -0.0610 N 0 0 0 0 0 0 -2.9687 7.4892 -1.2059 H 0 0 0 0 0 0 -3.6483 5.8991 -0.4347 C 0 0 0 0 0 0 -3.7919 7.1805 -0.8612 O 0 0 0 0 0 0 -2.3860 5.2558 -0.4100 C 0 0 0 0 0 0 -2.4218 3.9020 0.0039 C 0 0 0 0 0 0 -3.5670 3.3005 0.3715 N 0 0 0 0 0 0 -1.2016 3.0694 0.0522 C 0 0 0 0 0 0 -1.2535 1.6574 0.1354 C 0 0 0 0 0 0 -0.0745 0.8875 0.1632 C 0 0 0 0 0 0 1.1789 1.5225 0.1074 C 0 0 0 0 0 0 1.2484 2.9250 0.0249 C 0 0 0 0 0 0 0.0643 3.6926 -0.0044 C 0 0 0 0 0 0 0.1480 5.2056 -0.0738 C 0 0 0 0 0 0 -1.0295 5.8831 -0.8298 C 0 0 0 0 0 0 -0.8395 5.7346 -2.3540 C 0 0 0 0 0 0 -1.4391 6.9905 -2.9825 C 0 0 0 0 0 0 -1.1496 8.1057 -1.9746 C 0 0 0 0 0 0 -0.9219 7.4177 -0.6154 C 0 0 0 0 0 0 -6.4749 -0.2674 2.0921 H 0 0 0 0 0 0 -7.3088 1.1796 2.6549 H 0 0 0 0 0 0 -7.5607 0.6007 1.0088 H 0 0 0 0 0 0 -5.1501 1.1081 0.4656 H 0 0 0 0 0 0 -4.8988 1.6847 2.1041 H 0 0 0 0 0 0 -2.2108 1.1583 0.1758 H 0 0 0 0 0 0 -0.1347 -0.1893 0.2273 H 0 0 0 0 0 0 2.0853 0.9345 0.1303 H 0 0 0 0 0 0 2.2146 3.4075 -0.0121 H 0 0 0 0 0 0 0.1517 5.5501 0.9617 H 0 0 0 0 0 0 1.1099 5.5085 -0.4907 H 0 0 0 0 0 0 0.2236 5.7182 -2.6009 H 0 0 0 0 0 0 -1.2624 4.8116 -2.7546 H 0 0 0 0 0 0 -2.5123 6.8602 -3.1254 H 0 0 0 0 0 0 -1.0135 7.2013 -3.9648 H 0 0 0 0 0 0 -1.9448 8.8523 -1.9467 H 0 0 0 0 0 0 -0.2410 8.6344 -2.2685 H 0 0 0 0 0 0 -1.5609 7.7917 0.1859 H 0 0 0 0 0 0 0.0898 7.6813 -0.3003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00118964 > -57.3134 > 7.74731e-05 > 1 > ZINC00118964-42 $$$$ ZINC00119078 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.9667 1.3481 0.7468 C 0 0 0 0 0 0 1.7616 1.8302 -0.0371 C 0 0 0 0 0 0 1.8894 2.6549 -1.0887 C 0 0 0 0 0 0 0.3975 1.3382 0.4363 C 0 0 0 0 0 0 0.2591 -0.1427 0.3379 N 0 0 0 0 0 0 0.0473 -0.6394 -0.9292 C 0 0 0 0 0 0 -0.1657 0.1193 -1.8794 O 0 0 0 0 0 0 0.0615 -2.1102 -1.0885 C 0 0 0 0 0 0 0.0777 -2.8508 0.0387 C 0 0 0 0 0 0 0.1696 -2.2398 1.2786 N 0 0 0 0 0 0 0.2189 -2.8339 2.0923 H 0 0 0 0 0 0 0.3317 -0.9159 1.4827 C 0 0 0 0 0 0 0.5692 -0.4376 3.0640 S 0 0 0 0 0 0 0.0753 -4.3240 0.0572 C 0 0 0 0 0 0 -0.1920 -5.0686 1.2330 C 0 0 0 0 0 0 -0.2085 -6.4760 1.2031 C 0 0 0 0 0 0 0.0340 -7.1563 -0.0030 C 0 0 0 0 0 0 0.2875 -6.4261 -1.1778 C 0 0 0 0 0 0 0.3028 -5.0156 -1.1507 C 0 0 0 0 0 0 0.5892 -4.2569 -2.4334 C 0 0 0 0 0 0 0.1109 -2.7733 -2.4915 C 0 0 0 0 0 0 1.0832 -2.0584 -3.4662 C 0 0 0 0 0 0 -1.3067 -2.7529 -3.1030 C 0 0 0 0 0 0 2.8649 1.6177 1.7985 H 0 0 0 0 0 0 3.0654 0.2650 0.6783 H 0 0 0 0 0 0 3.8898 1.7928 0.3742 H 0 0 0 0 0 0 2.8566 3.0057 -1.4171 H 0 0 0 0 0 0 1.0249 2.9912 -1.6431 H 0 0 0 0 0 0 -0.3871 1.8238 -0.1481 H 0 0 0 0 0 0 0.2266 1.7454 1.4313 H 0 0 0 0 0 0 -0.4006 -4.5806 2.1728 H 0 0 0 0 0 0 -0.4125 -7.0345 2.1055 H 0 0 0 0 0 0 0.0216 -8.2367 -0.0284 H 0 0 0 0 0 0 0.4711 -6.9549 -2.1023 H 0 0 0 0 0 0 1.6757 -4.2907 -2.5317 H 0 0 0 0 0 0 0.2074 -4.8206 -3.2861 H 0 0 0 0 0 0 1.2321 -2.6443 -4.3742 H 0 0 0 0 0 0 0.7178 -1.0880 -3.8007 H 0 0 0 0 0 0 2.0645 -1.9057 -3.0149 H 0 0 0 0 0 0 -2.0132 -3.3063 -2.4827 H 0 0 0 0 0 0 -1.6877 -1.7357 -3.2045 H 0 0 0 0 0 0 -1.3243 -3.2003 -4.0975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 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 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00119078 > 20.5866 > 0.000100588 > 1 > ZINC00119078-43 $$$$ ZINC00119080 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.0952 -0.2249 0.5809 C 0 0 0 0 0 0 0.2239 -0.0025 -0.1330 C 0 0 0 0 0 0 0.4934 1.1460 -0.7740 C 0 0 0 0 0 0 1.2237 -1.1537 -0.0934 C 0 0 0 0 0 0 1.6730 -1.4702 1.2923 N 0 0 0 0 0 0 2.5848 -0.5956 1.8399 C 0 0 0 0 0 0 3.1113 0.2795 1.1464 O 0 0 0 0 0 0 2.9155 -0.7724 3.2729 C 0 0 0 0 0 0 2.4877 -1.9084 3.8620 C 0 0 0 0 0 0 1.6884 -2.8011 3.1653 N 0 0 0 0 0 0 1.3609 -3.6186 3.6566 H 0 0 0 0 0 0 1.1854 -2.5955 1.9308 C 0 0 0 0 0 0 0.0950 -3.7321 1.3790 S 0 0 0 0 0 0 2.7640 -2.2762 5.2620 C 0 0 0 0 0 0 2.4838 -3.5675 5.7776 C 0 0 0 0 0 0 2.7820 -3.8896 7.1150 C 0 0 0 0 0 0 3.3708 -2.9285 7.9541 C 0 0 0 0 0 0 3.6630 -1.6490 7.4499 C 0 0 0 0 0 0 3.3663 -1.3238 6.1092 C 0 0 0 0 0 0 3.6904 0.0723 5.6136 C 0 0 0 0 0 0 3.6922 0.3161 4.0655 C 0 0 0 0 0 0 5.1629 0.4192 3.5948 C 0 0 0 0 0 0 5.6146 1.8692 3.8382 C 0 0 0 0 0 0 4.3582 2.6669 4.2079 C 0 0 0 0 0 0 3.1788 1.7643 3.8385 C 0 0 0 0 0 0 -1.7670 0.6243 0.4529 H 0 0 0 0 0 0 -1.5936 -1.1102 0.1849 H 0 0 0 0 0 0 -0.9377 -0.3691 1.6495 H 0 0 0 0 0 0 1.4377 1.2962 -1.2776 H 0 0 0 0 0 0 -0.2196 1.9565 -0.8046 H 0 0 0 0 0 0 0.7837 -1.9914 -0.6314 H 0 0 0 0 0 0 2.0863 -0.9084 -0.7168 H 0 0 0 0 0 0 2.0470 -4.3393 5.1628 H 0 0 0 0 0 0 2.5629 -4.8767 7.4964 H 0 0 0 0 0 0 3.6013 -3.1725 8.9813 H 0 0 0 0 0 0 4.1172 -0.9144 8.0995 H 0 0 0 0 0 0 2.9358 0.7021 6.0858 H 0 0 0 0 0 0 4.6339 0.3916 6.0593 H 0 0 0 0 0 0 5.8100 -0.3012 4.0978 H 0 0 0 0 0 0 5.2558 0.2098 2.5291 H 0 0 0 0 0 0 6.0792 2.2736 2.9376 H 0 0 0 0 0 0 6.3558 1.9264 4.6364 H 0 0 0 0 0 0 4.3144 3.6299 3.6974 H 0 0 0 0 0 0 4.3509 2.8692 5.2798 H 0 0 0 0 0 0 2.9305 1.9776 2.8019 H 0 0 0 0 0 0 2.2801 2.0018 4.4093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 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 20 38 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00119080 > 37.6729 > 6.07157e-05 > 1 > ZINC00119080-44 $$$$ ZINC00124234 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.7906 0.2044 0.1472 C 0 0 0 0 0 0 2.4012 1.6842 -0.0090 C 0 0 0 0 0 0 1.1181 2.1413 0.0138 C 0 0 0 0 0 0 0.8355 3.6378 -0.0620 C 0 0 2 0 0 0 0.0957 3.7799 -0.8482 H 0 0 0 0 0 0 2.0271 4.3447 -0.5171 N 0 0 0 0 0 0 3.2904 3.9486 -0.3382 C 0 0 0 0 0 0 4.1944 4.7716 -0.4378 O 0 0 0 0 0 0 3.4828 2.6097 -0.1467 N 0 0 0 0 0 0 4.8735 2.1158 -0.1370 C 0 0 0 0 0 0 0.3431 4.2167 1.2698 C 0 0 0 0 0 0 1.1756 4.1354 2.4113 C 0 0 0 0 0 0 0.7517 4.6495 3.6511 C 0 0 0 0 0 0 -0.5134 5.2526 3.7653 C 0 0 0 0 0 0 -1.3496 5.3419 2.6373 C 0 0 0 0 0 0 -0.9311 4.8309 1.3929 C 0 0 0 0 0 0 -2.0047 4.9919 0.0471 Cl 0 0 0 0 0 0 -0.0960 1.2715 0.0041 C 0 0 0 0 0 0 -1.1558 1.5786 0.5502 O 0 0 0 0 0 0 0.0712 0.1282 -0.6919 O 0 0 0 0 0 0 -0.9910 -0.8063 -0.8085 C 0 0 0 0 0 0 -1.0451 -1.7825 0.3682 C 0 0 0 0 0 0 -1.7818 -3.0109 -0.1784 C 0 0 0 0 0 0 -1.6154 -2.9687 -1.7069 C 0 0 0 0 0 0 -0.7800 -1.7202 -2.0139 C 0 0 0 0 0 0 2.7868 -0.2910 -0.8241 H 0 0 0 0 0 0 3.7563 0.0315 0.6167 H 0 0 0 0 0 0 2.0834 -0.3151 0.7937 H 0 0 0 0 0 0 1.9247 5.3220 -0.7405 H 0 0 0 0 0 0 5.0011 1.2880 -0.8348 H 0 0 0 0 0 0 5.6180 2.8568 -0.4330 H 0 0 0 0 0 0 5.1516 1.7852 0.8638 H 0 0 0 0 0 0 2.1493 3.6728 2.3447 H 0 0 0 0 0 0 1.3978 4.5800 4.5148 H 0 0 0 0 0 0 -0.8426 5.6474 4.7155 H 0 0 0 0 0 0 -2.3208 5.8066 2.7237 H 0 0 0 0 0 0 -1.9523 -0.3001 -0.9162 H 0 0 0 0 0 0 -0.0328 -2.0663 0.6598 H 0 0 0 0 0 0 -1.5333 -1.3523 1.2436 H 0 0 0 0 0 0 -2.8407 -2.9589 0.0791 H 0 0 0 0 0 0 -1.3889 -3.9334 0.2510 H 0 0 0 0 0 0 -2.5945 -2.8915 -2.1819 H 0 0 0 0 0 0 -1.1387 -3.8710 -2.0920 H 0 0 0 0 0 0 -1.0617 -1.2437 -2.9534 H 0 0 0 0 0 0 0.2727 -1.9977 -2.0869 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 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 11 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 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 21 25 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00124234 > 4_S_6_11_3_5 > 49.776 > 0.000160702 > 1 > 4_S_6_11_3_5 > 4_S_6_11_3_5 > ZINC00124234-45 $$$$ ZINC00129890 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.7652 11.0489 -2.4565 C 0 0 0 0 0 0 4.2029 9.6874 -2.0963 C 0 0 0 0 0 0 5.0711 8.6558 -1.6900 C 0 0 0 0 0 0 4.5583 7.3898 -1.3541 C 0 0 0 0 0 0 3.1680 7.1309 -1.4178 C 0 0 0 0 0 0 2.3075 8.1793 -1.8284 C 0 0 0 0 0 0 2.8119 9.4591 -2.1695 C 0 0 0 0 0 0 2.0205 10.5139 -2.5750 O 0 0 0 0 0 0 0.6173 10.3113 -2.6577 C 0 0 0 0 0 0 2.6241 5.7938 -1.0632 C 0 0 0 0 0 0 1.3004 5.6326 -1.1473 N 0 0 0 0 0 0 0.7385 4.4519 -0.8444 C 0 0 0 0 0 0 1.5376 3.3615 -0.4358 C 0 0 0 0 0 0 1.2537 1.9871 -0.0507 C 0 0 0 0 0 0 2.4139 1.3234 0.2819 C 0 0 0 0 0 0 3.8614 2.2805 0.1518 S 0 0 0 0 0 0 2.9288 3.6664 -0.3817 C 0 0 0 0 0 0 3.5030 4.8607 -0.6866 N 0 0 0 0 0 0 2.4794 -0.1013 0.7282 C 0 0 0 0 0 0 1.1031 -0.6290 1.1673 C 0 0 0 0 0 0 0.0004 -0.2087 0.1779 C 0 0 0 0 0 0 -0.0975 1.3225 0.0225 C 0 0 0 0 0 0 -0.6135 4.3268 -0.9317 O 0 0 0 0 0 0 4.3395 11.8140 -1.8068 H 0 0 0 0 0 0 5.8498 11.0781 -2.3536 H 0 0 0 0 0 0 4.5127 11.2978 -3.4874 H 0 0 0 0 0 0 6.1359 8.8285 -1.6334 H 0 0 0 0 0 0 5.2461 6.6160 -1.0456 H 0 0 0 0 0 0 1.2483 7.9828 -1.8773 H 0 0 0 0 0 0 0.1935 10.0531 -1.6862 H 0 0 0 0 0 0 0.1401 11.2330 -2.9900 H 0 0 0 0 0 0 0.3685 9.5328 -3.3802 H 0 0 0 0 0 0 3.1971 -0.2103 1.5422 H 0 0 0 0 0 0 2.8549 -0.7096 -0.0954 H 0 0 0 0 0 0 0.8619 -0.2231 2.1507 H 0 0 0 0 0 0 1.1334 -1.7133 1.2795 H 0 0 0 0 0 0 -0.9648 -0.6190 0.4770 H 0 0 0 0 0 0 0.2292 -0.6484 -0.7941 H 0 0 0 0 0 0 -0.6906 1.5457 -0.8650 H 0 0 0 0 0 0 -0.6494 1.7245 0.8736 H 0 0 0 0 0 0 -0.8734 3.4645 -0.6548 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 10 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 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 17 2 0 0 0 14 22 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 17 18 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00129890 > -37.4757 > 7.90744e-05 > 1 > ZINC00129890-46 $$$$ ZINC00130601 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -7.6279 7.1998 2.3438 C 0 0 0 0 0 0 -6.4410 6.6611 1.5726 C 0 0 0 0 0 0 -6.0855 7.2312 0.3334 C 0 0 0 0 0 0 -4.9807 6.7385 -0.3955 C 0 0 0 0 0 0 -4.2105 5.6580 0.1006 C 0 0 0 0 0 0 -3.0550 4.9413 -0.3665 C 0 0 0 0 0 0 -2.7779 3.9594 0.5578 C 0 0 0 0 0 0 -3.6901 4.0896 1.5945 N 0 0 0 0 0 0 -3.6101 3.5134 2.4216 H 0 0 0 0 0 0 -4.5946 5.0995 1.3532 C 0 0 0 0 0 0 -5.6896 5.5869 2.0859 C 0 0 0 0 0 0 -1.7286 2.9148 0.7294 C 0 0 0 0 0 0 -1.4704 2.5798 1.8886 O 0 0 0 0 0 0 -1.1618 2.3140 -0.3576 N 0 0 0 0 0 0 -1.5826 2.6133 -1.7313 C 0 0 0 0 0 0 -0.0648 1.4026 -0.2260 C 0 0 0 0 0 0 -0.1240 0.2919 0.6514 C 0 0 0 0 0 0 0.9586 -0.6042 0.7450 C 0 0 0 0 0 0 2.1083 -0.4068 -0.0414 C 0 0 0 0 0 0 2.1743 0.6870 -0.9239 C 0 0 0 0 0 0 1.0931 1.5848 -1.0192 C 0 0 0 0 0 0 3.4326 -1.5054 0.0722 Cl 0 0 0 0 0 0 -4.6096 7.3696 -1.7226 C 0 0 0 0 0 0 -8.5442 6.7099 2.0142 H 0 0 0 0 0 0 -7.5110 7.0275 3.4141 H 0 0 0 0 0 0 -7.7368 8.2735 2.1876 H 0 0 0 0 0 0 -6.6651 8.0552 -0.0591 H 0 0 0 0 0 0 -2.5236 5.1599 -1.2788 H 0 0 0 0 0 0 -5.9485 5.1385 3.0328 H 0 0 0 0 0 0 -1.2685 1.8274 -2.4193 H 0 0 0 0 0 0 -2.6681 2.6725 -1.8207 H 0 0 0 0 0 0 -1.1411 3.5483 -2.0757 H 0 0 0 0 0 0 -0.9996 0.1183 1.2607 H 0 0 0 0 0 0 0.9076 -1.4450 1.4210 H 0 0 0 0 0 0 3.0577 0.8360 -1.5272 H 0 0 0 0 0 0 1.1665 2.4207 -1.6996 H 0 0 0 0 0 0 -4.6395 6.6229 -2.5164 H 0 0 0 0 0 0 -5.2930 8.1761 -1.9890 H 0 0 0 0 0 0 -3.6010 7.7808 -1.6745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00130601 > 30.4692 > 9.85622e-05 > 1 > ZINC00130601-47 $$$$ ZINC00136947 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.0691 1.4100 0.4565 C 0 0 0 0 0 0 0.3036 0.0361 -0.1185 C 0 0 1 0 0 0 -0.0992 -0.0205 -1.1315 H 0 0 0 0 0 0 1.8398 -0.1319 -0.2378 C 0 0 0 0 0 0 2.2567 -1.4800 -0.8654 C 0 0 0 0 0 0 1.4417 -2.6087 -0.3150 C 0 0 0 0 0 0 0.2734 -2.4359 0.3782 C 0 0 0 0 0 0 -0.4322 -3.9575 0.8481 S 0 0 0 0 0 0 0.9116 -4.7784 0.0398 C 0 0 0 0 0 0 1.8134 -3.9447 -0.4838 N 0 0 0 0 0 0 1.2104 -6.1635 -0.0232 N 0 0 0 0 0 0 0.4118 -7.2644 0.0629 C 0 0 0 0 0 0 -1.2648 -7.2536 0.0638 S 0 0 0 0 0 0 1.2366 -8.3498 0.1269 N 0 0 0 0 0 0 0.9913 -9.6782 0.1490 C 0 0 0 0 0 0 -0.0916 -10.2389 -0.0043 O 0 0 0 0 0 0 2.2401 -10.5032 0.2850 C 0 0 0 0 0 0 3.2883 -10.1079 1.1516 C 0 0 0 0 0 0 4.4486 -10.8983 1.2714 C 0 0 0 0 0 0 4.5676 -12.0926 0.5357 C 0 0 0 0 0 0 3.5221 -12.5029 -0.3129 C 0 0 0 0 0 0 2.3613 -11.7139 -0.4326 C 0 0 0 0 0 0 -0.3385 -1.1127 0.6967 C 0 0 0 0 0 0 0.3184 1.5376 1.4679 H 0 0 0 0 0 0 0.3324 2.2167 -0.1575 H 0 0 0 0 0 0 -1.1515 1.5375 0.4971 H 0 0 0 0 0 0 2.2780 0.6883 -0.8073 H 0 0 0 0 0 0 2.2688 -0.0706 0.7634 H 0 0 0 0 0 0 3.3205 -1.6547 -0.7023 H 0 0 0 0 0 0 2.1164 -1.4318 -1.9455 H 0 0 0 0 0 0 2.1830 -6.3171 -0.2227 H 0 0 0 0 0 0 2.2217 -8.1649 0.1746 H 0 0 0 0 0 0 3.2070 -9.2097 1.7469 H 0 0 0 0 0 0 5.2455 -10.5955 1.9359 H 0 0 0 0 0 0 5.4556 -12.7013 0.6309 H 0 0 0 0 0 0 3.6068 -13.4261 -0.8684 H 0 0 0 0 0 0 1.5573 -12.0392 -1.0794 H 0 0 0 0 0 0 -0.2101 -0.9241 1.7632 H 0 0 0 0 0 0 -1.4141 -1.1445 0.5185 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 23 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 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 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00136947 > 2_S_23_4_1_3 > 12.3566 > 0.00011931 > 1 > 2_S_23_4_1_3 > 2_S_23_4_1_3 > ZINC00136947-48 $$$$ ZINC00139405 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.7105 0.0743 0.1455 C 0 0 0 0 0 0 2.2525 0.4205 0.0386 C 0 0 0 0 0 0 1.6275 1.6940 -0.0872 C 0 0 0 0 0 0 0.2943 1.4120 -0.1158 C 0 0 0 0 0 0 0.1279 0.0410 -0.0307 N 0 0 0 0 0 0 1.3479 -0.5581 0.0449 N 0 0 0 0 0 0 -1.0501 -0.7465 -0.0372 C 0 0 0 0 0 0 -2.1883 -0.3599 0.7054 C 0 0 0 0 0 0 -3.3507 -1.1561 0.6913 C 0 0 0 0 0 0 -3.3808 -2.3474 -0.0589 C 0 0 0 0 0 0 -2.2456 -2.7459 -0.7905 C 0 0 0 0 0 0 -1.0835 -1.9498 -0.7765 C 0 0 0 0 0 0 -1.0303 2.5107 -0.2805 Cl 0 0 0 0 0 0 2.3100 3.0289 -0.1153 C 0 0 0 0 0 0 3.4230 3.1735 0.3852 O 0 0 0 0 0 0 1.6735 4.0115 -0.7675 N 0 0 0 0 0 0 2.1739 5.3704 -0.9350 C 0 0 0 0 0 0 0.9876 6.3485 -1.0354 C 0 0 0 0 0 0 1.4660 7.7892 -1.2778 C 0 0 0 0 0 0 2.3559 7.8786 -2.5277 C 0 0 0 0 0 0 3.5432 6.9076 -2.4310 C 0 0 0 0 0 0 3.0692 5.4658 -2.1871 C 0 0 0 0 0 0 4.2789 0.5203 -0.6705 H 0 0 0 0 0 0 4.1293 0.4458 1.0807 H 0 0 0 0 0 0 3.8729 -1.0034 0.1136 H 0 0 0 0 0 0 -2.1742 0.5419 1.2991 H 0 0 0 0 0 0 -4.2178 -0.8550 1.2611 H 0 0 0 0 0 0 -4.2715 -2.9593 -0.0675 H 0 0 0 0 0 0 -2.2628 -3.6638 -1.3600 H 0 0 0 0 0 0 -0.2116 -2.2617 -1.3338 H 0 0 0 0 0 0 0.7655 3.8048 -1.1544 H 0 0 0 0 0 0 2.7665 5.6438 -0.0585 H 0 0 0 0 0 0 0.3243 6.0506 -1.8489 H 0 0 0 0 0 0 0.3931 6.3110 -0.1213 H 0 0 0 0 0 0 2.0217 8.1408 -0.4072 H 0 0 0 0 0 0 0.6077 8.4537 -1.3835 H 0 0 0 0 0 0 2.7194 8.8993 -2.6539 H 0 0 0 0 0 0 1.7660 7.6505 -3.4167 H 0 0 0 0 0 0 4.2031 7.2155 -1.6186 H 0 0 0 0 0 0 4.1382 6.9537 -3.3439 H 0 0 0 0 0 0 3.9361 4.8122 -2.0769 H 0 0 0 0 0 0 2.5250 5.1113 -3.0636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 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 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 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 22 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00139405 > 16.832 > 7.77465e-05 > 1 > ZINC00139405-49 $$$$ ZINC00139519 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 2.4998 1.4221 -0.4215 C 0 0 0 0 0 0 1.2001 2.1863 -0.1750 C 0 0 0 0 0 0 -0.0106 1.4770 0.0362 C 0 0 0 0 0 0 -1.2331 2.1853 0.1652 C 0 0 0 0 0 0 -1.2323 3.6041 0.1591 C 0 0 0 0 0 0 -0.0207 4.3143 -0.0424 C 0 0 0 0 0 0 1.2014 3.6053 -0.1713 C 0 0 0 0 0 0 2.5196 4.3688 -0.2888 C 0 0 0 0 0 0 -0.0328 5.8399 -0.1334 C 0 0 0 0 0 0 -2.5330 4.3675 0.3921 C 0 0 0 0 0 0 -3.2077 4.6329 -0.8270 O 0 0 0 0 0 0 -4.3631 5.2935 -0.7999 C 0 0 0 0 0 0 -4.9058 5.7024 0.2246 O 0 0 0 0 0 0 -4.8025 5.4163 -2.1069 N 0 0 0 0 0 0 -5.9780 6.0370 -2.6061 C 0 0 0 0 0 0 -6.1713 6.0106 -4.0042 C 0 0 0 0 0 0 -7.3113 6.6036 -4.5806 C 0 0 0 0 0 0 -8.2697 7.2292 -3.7630 C 0 0 0 0 0 0 -8.0869 7.2612 -2.3687 C 0 0 0 0 0 0 -6.9477 6.6690 -1.7893 C 0 0 0 0 0 0 -9.6654 7.9552 -4.4692 Cl 0 0 0 0 0 0 -2.5497 1.4203 0.2975 C 0 0 0 0 0 0 0.0049 -0.0472 0.1418 C 0 0 0 0 0 0 3.1775 1.9693 -1.0752 H 0 0 0 0 0 0 3.0087 1.2242 0.5219 H 0 0 0 0 0 0 2.3263 0.4745 -0.9294 H 0 0 0 0 0 0 2.7576 4.5561 -1.3360 H 0 0 0 0 0 0 2.4906 5.3218 0.2374 H 0 0 0 0 0 0 3.3468 3.8243 0.1646 H 0 0 0 0 0 0 0.7249 6.2080 -0.8240 H 0 0 0 0 0 0 -0.9746 6.2275 -0.5192 H 0 0 0 0 0 0 0.1467 6.2801 0.8476 H 0 0 0 0 0 0 -3.1820 3.8043 1.0630 H 0 0 0 0 0 0 -2.3296 5.3011 0.9170 H 0 0 0 0 0 0 -4.1788 4.9957 -2.7768 H 0 0 0 0 0 0 -5.4468 5.5350 -4.6488 H 0 0 0 0 0 0 -7.4522 6.5794 -5.6510 H 0 0 0 0 0 0 -8.8224 7.7415 -1.7406 H 0 0 0 0 0 0 -6.8472 6.7166 -0.7162 H 0 0 0 0 0 0 -2.7517 1.1906 1.3438 H 0 0 0 0 0 0 -3.3966 1.9745 -0.1045 H 0 0 0 0 0 0 -2.5323 0.4885 -0.2663 H 0 0 0 0 0 0 0.9325 -0.4153 0.5780 H 0 0 0 0 0 0 -0.7800 -0.4214 0.7974 H 0 0 0 0 0 0 -0.1200 -0.4970 -0.8432 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 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC00139519 > -8.27781 > 7.11024e-05 > 1 > ZINC00139519-50 $$$$ ZINC00142776 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.6060 0.4651 0.4460 C 0 0 0 0 0 0 -0.7100 1.6157 0.8553 C 0 0 0 0 0 0 0.6352 1.3780 1.2012 C 0 0 0 0 0 0 1.4603 2.4462 1.6003 C 0 0 0 0 0 0 0.9464 3.7569 1.6461 C 0 0 0 0 0 0 -0.3986 4.0094 1.2832 C 0 0 0 0 0 0 -1.2239 2.9279 0.9045 C 0 0 0 0 0 0 -0.9684 5.3990 1.3321 C 0 0 0 0 0 0 -2.1344 5.5659 1.6839 O 0 0 0 0 0 0 -0.1053 6.3377 0.8872 N 0 0 0 0 0 0 -0.1909 7.6957 0.8098 C 0 0 0 0 0 0 -1.4311 8.6874 1.3517 S 0 0 0 0 0 0 0.9378 8.1368 0.1853 N 0 0 0 0 0 0 1.3847 9.4706 -0.0201 C 0 0 0 0 0 0 1.8144 9.8398 -1.3101 C 0 0 0 0 0 0 2.3222 11.1310 -1.5451 C 0 0 0 0 0 0 2.4223 12.0630 -0.4913 C 0 0 0 0 0 0 2.0143 11.6910 0.8117 C 0 0 0 0 0 0 1.5083 10.3944 1.0419 C 0 0 0 0 0 0 2.1081 12.6679 1.9702 C 0 0 0 0 0 0 2.9659 13.4520 -0.7735 C 0 0 0 0 0 0 -2.1111 0.0535 1.3202 H 0 0 0 0 0 0 -2.3648 0.7957 -0.2640 H 0 0 0 0 0 0 -1.0296 -0.3315 -0.0250 H 0 0 0 0 0 0 1.0354 0.3743 1.1746 H 0 0 0 0 0 0 2.4861 2.2554 1.8820 H 0 0 0 0 0 0 1.5898 4.5574 1.9821 H 0 0 0 0 0 0 -2.2596 3.1126 0.6512 H 0 0 0 0 0 0 0.7524 5.9234 0.5733 H 0 0 0 0 0 0 1.4998 7.4493 -0.2872 H 0 0 0 0 0 0 1.7455 9.1431 -2.1323 H 0 0 0 0 0 0 2.6327 11.4026 -2.5435 H 0 0 0 0 0 0 1.2048 10.1093 2.0391 H 0 0 0 0 0 0 3.1419 12.9734 2.1313 H 0 0 0 0 0 0 1.5093 13.5563 1.7685 H 0 0 0 0 0 0 1.7412 12.2243 2.8962 H 0 0 0 0 0 0 3.8557 13.6437 -0.1736 H 0 0 0 0 0 0 3.2383 13.5687 -1.8226 H 0 0 0 0 0 0 2.2176 14.2086 -0.5369 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 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 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 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 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00142776 > 16.2583 > 5.33398e-05 > 1 > ZINC00142776-51 $$$$ ZINC00144071 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.2414 4.1710 0.1537 C 0 0 0 0 0 0 -5.9792 3.3417 0.0582 C 0 0 0 0 0 0 -6.0219 1.9452 0.2107 C 0 0 0 0 0 0 -4.8242 1.2193 0.1229 C 0 0 0 0 0 0 -3.6214 1.9234 -0.1345 C 0 0 0 0 0 0 -2.3793 1.2548 -0.2578 C 0 0 0 0 0 0 -1.1865 1.9686 -0.5102 C 0 0 0 0 0 0 -1.2556 3.3744 -0.6445 C 0 0 0 0 0 0 -2.4920 4.0418 -0.5298 C 0 0 0 0 0 0 -3.6845 3.3368 -0.2773 C 0 0 0 0 0 0 -4.8434 4.0214 -0.1811 N 0 0 0 0 0 0 0.1028 1.2215 -0.6268 C 0 0 0 0 0 0 0.1929 -0.0020 -0.5137 O 0 0 0 0 0 0 1.1553 2.0235 -0.8675 O 0 0 0 0 0 0 2.4438 1.4504 -1.0021 C 0 0 0 0 0 0 -4.8721 -0.1207 0.2807 N 0 0 0 0 0 0 -4.4605 -0.9543 1.2592 C 0 0 0 0 0 0 -3.8192 -0.4382 2.4070 C 0 0 0 0 0 0 -3.4002 -1.2965 3.4383 C 0 0 0 0 0 0 -3.6268 -2.6795 3.3325 C 0 0 0 0 0 0 -4.2645 -3.2100 2.1954 C 0 0 0 0 0 0 -4.6784 -2.3519 1.1436 C 0 0 0 0 0 0 -5.3563 -2.9190 -0.0998 C 0 0 0 0 0 0 -4.5300 -4.9178 2.1349 Cl 0 0 0 0 0 0 -7.7224 4.2339 -0.8222 H 0 0 0 0 0 0 -7.9442 3.7278 0.8591 H 0 0 0 0 0 0 -7.0182 5.1836 0.4917 H 0 0 0 0 0 0 -6.9590 1.4471 0.4123 H 0 0 0 0 0 0 -2.3402 0.1797 -0.1567 H 0 0 0 0 0 0 -0.3645 3.9542 -0.8385 H 0 0 0 0 0 0 -2.5410 5.1141 -0.6364 H 0 0 0 0 0 0 3.1801 2.2309 -1.1931 H 0 0 0 0 0 0 2.7321 0.9246 -0.0909 H 0 0 0 0 0 0 2.4702 0.7451 -1.8338 H 0 0 0 0 0 0 -5.4868 -0.5693 -0.3804 H 0 0 0 0 0 0 -3.6432 0.6232 2.5077 H 0 0 0 0 0 0 -2.9096 -0.8919 4.3111 H 0 0 0 0 0 0 -3.3117 -3.3399 4.1271 H 0 0 0 0 0 0 -4.9872 -2.4306 -1.0016 H 0 0 0 0 0 0 -5.1697 -3.9833 -0.2326 H 0 0 0 0 0 0 -6.4340 -2.7691 -0.0382 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 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00144071 > -13.9412 > 0.000135345 > 1 > ZINC00144071-52 $$$$ ZINC00144092 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.2059 -3.5303 4.5311 C 0 0 0 0 0 0 -3.6495 -2.6158 3.4046 C 0 0 0 0 0 0 -3.3280 -1.2433 3.4465 C 0 0 0 0 0 0 -3.7333 -0.3862 2.4058 C 0 0 0 0 0 0 -4.4635 -0.8914 1.3083 C 0 0 0 0 0 0 -4.7849 -2.2637 1.2686 C 0 0 0 0 0 0 -4.3822 -3.1248 2.3087 C 0 0 0 0 0 0 -4.7972 -4.8002 2.2214 Cl 0 0 0 0 0 0 -4.8588 -0.0885 0.2997 N 0 0 0 0 0 0 -4.8098 1.2485 0.1177 C 0 0 0 0 0 0 -6.0034 1.9801 0.2145 C 0 0 0 0 0 0 -5.9591 3.3736 0.0365 C 0 0 0 0 0 0 -4.8256 4.0450 -0.2351 N 0 0 0 0 0 0 -3.6709 3.3547 -0.3403 C 0 0 0 0 0 0 -3.6097 1.9438 -0.1738 C 0 0 0 0 0 0 -2.3722 1.2688 -0.3074 C 0 0 0 0 0 0 -1.1818 1.9740 -0.5932 C 0 0 0 0 0 0 -1.2489 3.3774 -0.7513 C 0 0 0 0 0 0 -2.4809 4.0509 -0.6265 C 0 0 0 0 0 0 0.1032 1.2207 -0.7188 C 0 0 0 0 0 0 0.1927 -0.0001 -0.5793 O 0 0 0 0 0 0 1.1524 2.0140 -0.9991 O 0 0 0 0 0 0 2.4364 1.4342 -1.1478 C 0 0 0 0 0 0 -7.2170 4.2084 0.1396 C 0 0 0 0 0 0 -2.5605 -4.3200 4.1452 H 0 0 0 0 0 0 -2.6528 -2.9854 5.2962 H 0 0 0 0 0 0 -4.0711 -3.9948 5.0050 H 0 0 0 0 0 0 -2.7672 -0.8373 4.2755 H 0 0 0 0 0 0 -3.4746 0.6616 2.4584 H 0 0 0 0 0 0 -5.3403 -2.6751 0.4393 H 0 0 0 0 0 0 -5.4789 -0.5444 -0.3526 H 0 0 0 0 0 0 -6.9385 1.4891 0.4411 H 0 0 0 0 0 0 -2.3350 0.1954 -0.1882 H 0 0 0 0 0 0 -0.3596 3.9506 -0.9713 H 0 0 0 0 0 0 -2.5285 5.1214 -0.7512 H 0 0 0 0 0 0 2.4435 0.7104 -1.9638 H 0 0 0 0 0 0 3.1704 2.2080 -1.3716 H 0 0 0 0 0 0 2.7424 0.9280 -0.2312 H 0 0 0 0 0 0 -7.7207 4.2469 -0.8260 H 0 0 0 0 0 0 -7.9038 3.7856 0.8728 H 0 0 0 0 0 0 -6.9841 5.2290 0.4455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00144092 > -10.7723 > 7.79792e-05 > 1 > ZINC00144092-53 $$$$ ZINC00144095 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.4216 -2.9211 -0.0566 C 0 0 0 0 0 0 -4.7150 -2.3402 1.1570 C 0 0 0 0 0 0 -4.3037 -3.2035 2.1951 C 0 0 0 0 0 0 -3.6407 -2.6930 3.3265 C 0 0 0 0 0 0 -3.3847 -1.3143 3.4275 C 0 0 0 0 0 0 -3.7929 -0.4467 2.3976 C 0 0 0 0 0 0 -4.4582 -0.9515 1.2581 C 0 0 0 0 0 0 -4.8508 -0.1257 0.2694 N 0 0 0 0 0 0 -4.8112 1.2146 0.1138 C 0 0 0 0 0 0 -6.0127 1.9339 0.2028 C 0 0 0 0 0 0 -5.9773 3.3309 0.0526 C 0 0 0 0 0 0 -4.8450 4.0169 -0.1858 N 0 0 0 0 0 0 -3.6824 3.3386 -0.2825 C 0 0 0 0 0 0 -3.6121 1.9253 -0.1421 C 0 0 0 0 0 0 -2.3667 1.2631 -0.2655 C 0 0 0 0 0 0 -1.1774 1.9833 -0.5156 C 0 0 0 0 0 0 -1.2534 3.3889 -0.6476 C 0 0 0 0 0 0 -2.4932 4.0499 -0.5330 C 0 0 0 0 0 0 0.1158 1.2427 -0.6324 C 0 0 0 0 0 0 0.2109 0.0190 -0.5272 O 0 0 0 0 0 0 1.1655 2.0510 -0.8638 O 0 0 0 0 0 0 2.4574 1.4849 -0.9955 C 0 0 0 0 0 0 -7.2438 4.1534 0.1495 C 0 0 0 0 0 0 -3.1432 -3.7581 4.5883 Cl 0 0 0 0 0 0 -4.8699 -2.6821 -0.9665 H 0 0 0 0 0 0 -5.5020 -4.0062 0.0096 H 0 0 0 0 0 0 -6.4293 -2.5138 -0.1408 H 0 0 0 0 0 0 -4.4913 -4.2650 2.1308 H 0 0 0 0 0 0 -2.8748 -0.9219 4.2944 H 0 0 0 0 0 0 -3.5873 0.6095 2.4916 H 0 0 0 0 0 0 -5.4448 -0.5824 -0.4045 H 0 0 0 0 0 0 -6.9469 1.4303 0.4037 H 0 0 0 0 0 0 -2.3226 0.1879 -0.1656 H 0 0 0 0 0 0 -0.3650 3.9735 -0.8398 H 0 0 0 0 0 0 -2.5475 5.1222 -0.6376 H 0 0 0 0 0 0 2.7437 0.9552 -0.0859 H 0 0 0 0 0 0 2.4911 0.7845 -1.8311 H 0 0 0 0 0 0 3.1908 2.2699 -1.1784 H 0 0 0 0 0 0 -7.7271 4.2125 -0.8255 H 0 0 0 0 0 0 -7.9426 3.7072 0.8569 H 0 0 0 0 0 0 -7.0255 5.1676 0.4858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00144095 > -23.2934 > 0.000154006 > 1 > ZINC00144095-54 $$$$ ZINC00144228 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 7.6625 4.6529 -2.8449 C 0 0 0 0 0 0 7.0390 4.7841 -1.4473 C 0 0 1 0 0 0 7.0559 5.8435 -1.1894 H 0 0 0 0 0 0 5.5728 4.3172 -1.4441 C 0 0 0 0 0 0 4.9407 4.4370 -0.0444 C 0 0 2 0 0 0 4.9128 5.4905 0.2409 H 0 0 0 0 0 0 5.7743 3.6656 0.9997 C 0 0 0 0 0 0 7.2653 4.0834 1.0349 C 0 0 0 0 0 0 7.8572 4.0081 -0.3943 C 0 0 0 0 0 0 8.0352 3.1045 1.9424 C 0 0 0 0 0 0 7.4297 5.4998 1.6279 C 0 0 0 0 0 0 3.5749 3.9233 -0.0585 N 0 0 0 0 0 0 2.4851 4.6289 -0.3955 C 0 0 0 0 0 0 2.5314 5.8174 -0.7136 O 0 0 0 0 0 0 1.1778 3.8796 -0.3032 C 0 0 0 0 0 0 1.1456 2.5312 -0.7330 C 0 0 0 0 0 0 -0.0379 1.7774 -0.6688 C 0 0 0 0 0 0 -1.2155 2.3623 -0.1786 C 0 0 0 0 0 0 -1.2096 3.7057 0.2357 C 0 0 0 0 0 0 -0.0280 4.4810 0.1713 C 0 0 0 0 0 0 -0.0651 5.7716 0.5654 N 0 0 0 0 0 0 -1.2045 6.5311 1.0569 C 0 0 0 0 0 0 -0.0403 0.1343 -1.1909 Cl 0 0 0 0 0 0 7.1026 5.2308 -3.5810 H 0 0 0 0 0 0 8.6891 5.0207 -2.8538 H 0 0 0 0 0 0 7.6785 3.6153 -3.1800 H 0 0 0 0 0 0 5.5176 3.2836 -1.7887 H 0 0 0 0 0 0 4.9992 4.9114 -2.1576 H 0 0 0 0 0 0 5.3325 3.7912 1.9896 H 0 0 0 0 0 0 5.7128 2.5991 0.7768 H 0 0 0 0 0 0 7.9167 2.9633 -0.7041 H 0 0 0 0 0 0 8.8858 4.3724 -0.3874 H 0 0 0 0 0 0 9.0951 3.3574 1.9926 H 0 0 0 0 0 0 7.6484 3.1168 2.9622 H 0 0 0 0 0 0 7.9641 2.0781 1.5803 H 0 0 0 0 0 0 6.9130 6.2633 1.0481 H 0 0 0 0 0 0 7.0372 5.5517 2.6441 H 0 0 0 0 0 0 8.4800 5.7903 1.6719 H 0 0 0 0 0 0 3.4288 2.9737 0.2427 H 0 0 0 0 0 0 2.0328 2.0609 -1.1301 H 0 0 0 0 0 0 -2.1259 1.7840 -0.1276 H 0 0 0 0 0 0 -2.1324 4.1319 0.5987 H 0 0 0 0 0 0 0.7600 6.3154 0.3163 H 0 0 0 0 0 0 -1.9987 6.5663 0.3099 H 0 0 0 0 0 0 -1.6020 6.0876 1.9707 H 0 0 0 0 0 0 -0.9056 7.5558 1.2806 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 12 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 M END > ZINC00144228 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > 18.5038 > 9.61626e-05 > 1 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > ZINC00144228-55 $$$$ ZINC00144692 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.2663 4.3857 -0.8523 C 0 0 0 0 0 0 1.2989 3.6737 0.0540 C 0 0 0 0 0 0 0.2491 4.2952 0.6997 C 0 0 0 0 0 0 -0.7192 3.2315 1.6828 S 0 0 0 0 0 0 0.2823 1.8609 1.2550 C 0 0 0 0 0 0 1.3338 2.2491 0.3703 C 0 0 0 0 0 0 2.1832 1.1791 -0.0112 C 0 0 0 0 0 0 1.9580 -0.0616 0.4606 N 0 0 0 0 0 0 0.9332 -0.2698 1.2813 C 0 0 0 0 0 0 0.0460 0.6092 1.7347 N 0 0 0 0 0 0 3.2330 1.3792 -0.8311 N 0 0 0 0 0 0 4.2934 0.6587 -1.2428 C 0 0 0 0 0 0 4.1730 -0.6962 -1.6145 C 0 0 0 0 0 0 5.2981 -1.4150 -2.0602 C 0 0 0 0 0 0 6.5626 -0.7925 -2.1512 C 0 0 0 0 0 0 6.6741 0.5682 -1.7871 C 0 0 0 0 0 0 5.5502 1.2879 -1.3391 C 0 0 0 0 0 0 7.6434 -1.4882 -2.5792 N 0 0 0 0 0 0 8.7527 -0.8869 -3.3219 C 0 0 0 0 0 0 10.0464 -0.9103 -2.4921 C 0 0 0 0 0 0 10.3827 -2.3448 -2.0565 C 0 0 0 0 0 0 9.1798 -2.9732 -1.3356 C 0 0 0 0 0 0 7.9027 -2.8760 -2.1888 C 0 0 0 0 0 0 -0.1162 5.7428 0.6308 C 0 0 0 0 0 0 2.2862 3.9317 -1.8437 H 0 0 0 0 0 0 2.0096 5.4354 -0.9942 H 0 0 0 0 0 0 3.2788 4.3588 -0.4484 H 0 0 0 0 0 0 0.8057 -1.2861 1.6240 H 0 0 0 0 0 0 3.3323 2.3660 -1.0031 H 0 0 0 0 0 0 3.2164 -1.1946 -1.5638 H 0 0 0 0 0 0 5.1705 -2.4464 -2.3498 H 0 0 0 0 0 0 7.6282 1.0703 -1.8271 H 0 0 0 0 0 0 5.6715 2.3236 -1.0601 H 0 0 0 0 0 0 8.8977 -1.4535 -4.2429 H 0 0 0 0 0 0 8.5176 0.1300 -3.6372 H 0 0 0 0 0 0 9.9290 -0.2752 -1.6131 H 0 0 0 0 0 0 10.8698 -0.4913 -3.0712 H 0 0 0 0 0 0 11.2586 -2.3492 -1.4075 H 0 0 0 0 0 0 10.6364 -2.9429 -2.9324 H 0 0 0 0 0 0 9.0166 -2.4636 -0.3849 H 0 0 0 0 0 0 9.3890 -4.0158 -1.0947 H 0 0 0 0 0 0 7.0710 -3.2947 -1.6219 H 0 0 0 0 0 0 8.0028 -3.4851 -3.0882 H 0 0 0 0 0 0 -0.3696 6.0308 -0.3896 H 0 0 0 0 0 0 -0.9773 5.9659 1.2615 H 0 0 0 0 0 0 0.7108 6.3686 0.9665 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 24 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 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 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00144692 > -34.6267 > 5.42783e-05 > 1 > ZINC00144692-56 $$$$ ZINC00145899 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 10.6776 2.4715 2.0406 C 0 0 0 0 0 0 10.0912 2.8875 0.6887 C 0 0 0 0 0 0 8.6780 2.9210 0.7846 O 0 0 0 0 0 0 7.9493 3.2674 -0.2943 C 0 0 0 0 0 0 8.4456 3.5536 -1.3853 O 0 0 0 0 0 0 6.4805 3.2621 -0.0326 C 0 0 0 0 0 0 5.5918 3.6238 -1.0707 C 0 0 0 0 0 0 4.1998 3.6300 -0.8555 C 0 0 0 0 0 0 3.6738 3.2649 0.4003 C 0 0 0 0 0 0 4.5539 2.9162 1.4451 C 0 0 0 0 0 0 5.9460 2.9108 1.2308 C 0 0 0 0 0 0 2.2932 3.2495 0.6093 N 0 0 0 0 0 0 1.6630 2.1451 0.3702 C 0 0 0 0 0 0 2.2481 0.9813 -0.0933 N 0 0 0 0 0 0 1.4986 -0.2577 -0.0754 C 0 0 0 0 0 0 1.6923 -1.0015 -1.4183 C 0 0 0 0 0 0 3.1438 -1.4758 -1.6197 C 0 0 0 0 0 0 3.6118 -2.3515 -0.4467 C 0 0 0 0 0 0 3.4369 -1.6266 0.8970 C 0 0 0 0 0 0 1.9860 -1.1473 1.0916 C 0 0 0 0 0 0 0.0516 0.1431 0.1529 C 0 0 0 0 0 0 -1.0167 -0.6615 0.0284 C 0 0 0 0 0 0 -0.1142 1.8491 0.5687 S 0 0 0 0 0 0 10.3961 3.1765 2.8231 H 0 0 0 0 0 0 10.3234 1.4831 2.3341 H 0 0 0 0 0 0 11.7662 2.4375 1.9967 H 0 0 0 0 0 0 10.3935 2.1816 -0.0865 H 0 0 0 0 0 0 10.4664 3.8711 0.4020 H 0 0 0 0 0 0 5.9767 3.9047 -2.0413 H 0 0 0 0 0 0 3.5336 3.9126 -1.6583 H 0 0 0 0 0 0 4.1590 2.6491 2.4151 H 0 0 0 0 0 0 6.5950 2.6377 2.0503 H 0 0 0 0 0 0 3.2427 0.9207 -0.2484 H 0 0 0 0 0 0 1.0401 -1.8744 -1.4601 H 0 0 0 0 0 0 1.3910 -0.3624 -2.2500 H 0 0 0 0 0 0 3.8073 -0.6174 -1.7295 H 0 0 0 0 0 0 3.2207 -2.0368 -2.5518 H 0 0 0 0 0 0 4.6561 -2.6345 -0.5853 H 0 0 0 0 0 0 3.0413 -3.2814 -0.4359 H 0 0 0 0 0 0 4.1204 -0.7785 0.9521 H 0 0 0 0 0 0 3.7164 -2.2925 1.7142 H 0 0 0 0 0 0 1.8978 -0.6128 2.0391 H 0 0 0 0 0 0 1.3375 -2.0203 1.1803 H 0 0 0 0 0 0 -2.0157 -0.2867 0.1952 H 0 0 0 0 0 0 -0.9114 -1.7030 -0.2350 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 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 M END > ZINC00145899 > 5.56167 > 8.29345e-05 > 1 > ZINC00145899-57 $$$$ ZINC00146436 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -9.0562 4.5903 -0.6647 C 0 0 0 0 0 0 -8.6677 3.3194 0.0789 C 0 0 0 0 0 0 -9.6496 2.3182 0.2456 C 0 0 0 0 0 0 -9.3484 1.1223 0.9217 C 0 0 0 0 0 0 -8.0605 0.9175 1.4449 C 0 0 0 0 0 0 -7.0738 1.9082 1.2854 C 0 0 0 0 0 0 -7.3577 3.1130 0.5971 C 0 0 0 0 0 0 -6.2687 4.1445 0.4547 C 0 0 0 0 0 0 -6.4924 5.3238 0.7201 O 0 0 0 0 0 0 -5.1192 3.6141 -0.0138 N 0 0 0 0 0 0 -3.8993 4.1622 -0.2732 C 0 0 0 0 0 0 -3.3920 5.7426 -0.0309 S 0 0 0 0 0 0 -3.1051 3.1784 -0.7791 N 0 0 0 0 0 0 -1.7490 3.2934 -1.1845 C 0 0 0 0 0 0 -0.7086 3.0334 -0.2587 C 0 0 0 0 0 0 0.6343 3.0947 -0.6837 C 0 0 0 0 0 0 0.9459 3.4005 -2.0225 C 0 0 0 0 0 0 -0.0907 3.6395 -2.9453 C 0 0 0 0 0 0 -1.4386 3.5822 -2.5360 C 0 0 0 0 0 0 -2.5351 3.8494 -3.5525 C 0 0 0 0 0 0 2.3915 3.4696 -2.4693 C 0 0 0 0 0 0 -1.0131 2.7033 1.1923 C 0 0 0 0 0 0 -8.3429 4.8166 -1.4577 H 0 0 0 0 0 0 -10.0407 4.5008 -1.1243 H 0 0 0 0 0 0 -9.0871 5.4373 0.0219 H 0 0 0 0 0 0 -10.6476 2.4640 -0.1431 H 0 0 0 0 0 0 -10.1106 0.3664 1.0468 H 0 0 0 0 0 0 -7.8343 0.0050 1.9780 H 0 0 0 0 0 0 -6.0975 1.7425 1.7186 H 0 0 0 0 0 0 -5.2229 2.6345 -0.2031 H 0 0 0 0 0 0 -3.4951 2.2614 -0.9126 H 0 0 0 0 0 0 1.4319 2.9102 0.0212 H 0 0 0 0 0 0 0.1517 3.8723 -3.9720 H 0 0 0 0 0 0 -3.2257 3.0081 -3.6040 H 0 0 0 0 0 0 -3.0952 4.7425 -3.2731 H 0 0 0 0 0 0 -2.1251 4.0105 -4.5496 H 0 0 0 0 0 0 2.7270 2.4908 -2.8122 H 0 0 0 0 0 0 2.5126 4.1814 -3.2864 H 0 0 0 0 0 0 3.0370 3.7879 -1.6502 H 0 0 0 0 0 0 -1.4912 3.5548 1.6775 H 0 0 0 0 0 0 -1.6805 1.8447 1.2602 H 0 0 0 0 0 0 -0.1050 2.4687 1.7476 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 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 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 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00146436 > 18.6476 > 8.37879e-05 > 1 > ZINC00146436-58 $$$$ ZINC00146438 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -11.0179 3.0609 0.0733 C 0 0 0 0 0 0 -9.6872 2.6894 0.6944 C 0 0 0 0 0 0 -9.5537 1.4873 1.4177 C 0 0 0 0 0 0 -8.3215 1.1540 2.0106 C 0 0 0 0 0 0 -7.2160 2.0164 1.8749 C 0 0 0 0 0 0 -7.3343 3.2177 1.1351 C 0 0 0 0 0 0 -8.5805 3.5531 0.5619 C 0 0 0 0 0 0 -6.1694 4.1548 0.9843 C 0 0 0 0 0 0 -6.3621 5.3689 0.9830 O 0 0 0 0 0 0 -4.9991 3.5120 0.7843 N 0 0 0 0 0 0 -3.7225 3.9655 0.6382 C 0 0 0 0 0 0 -3.1545 5.5394 0.7560 S 0 0 0 0 0 0 -2.9289 2.8881 0.3852 N 0 0 0 0 0 0 -1.5242 2.8868 0.1769 C 0 0 0 0 0 0 -0.6454 2.7095 1.2739 C 0 0 0 0 0 0 0.7456 2.6530 1.0508 C 0 0 0 0 0 0 1.2640 2.7595 -0.2541 C 0 0 0 0 0 0 0.3872 2.9163 -1.3448 C 0 0 0 0 0 0 -1.0062 2.9751 -1.1385 C 0 0 0 0 0 0 -1.9270 3.1502 -2.3336 C 0 0 0 0 0 0 2.7600 2.7032 -0.4841 C 0 0 0 0 0 0 -1.1743 2.5935 2.6930 C 0 0 0 0 0 0 -10.8739 3.6510 -0.8322 H 0 0 0 0 0 0 -11.5876 2.1703 -0.1932 H 0 0 0 0 0 0 -11.6085 3.6496 0.7756 H 0 0 0 0 0 0 -10.3990 0.8233 1.5315 H 0 0 0 0 0 0 -8.2301 0.2396 2.5794 H 0 0 0 0 0 0 -6.2878 1.7540 2.3618 H 0 0 0 0 0 0 -8.6825 4.4826 0.0175 H 0 0 0 0 0 0 -5.1321 2.5194 0.7338 H 0 0 0 0 0 0 -3.3550 1.9813 0.3012 H 0 0 0 0 0 0 1.4210 2.5311 1.8852 H 0 0 0 0 0 0 0.7881 2.9964 -2.3449 H 0 0 0 0 0 0 -2.6538 2.3399 -2.3819 H 0 0 0 0 0 0 -2.4650 4.0958 -2.2565 H 0 0 0 0 0 0 -1.3692 3.1589 -3.2701 H 0 0 0 0 0 0 3.0780 1.6731 -0.6450 H 0 0 0 0 0 0 3.0417 3.2915 -1.3580 H 0 0 0 0 0 0 3.3010 3.1009 0.3751 H 0 0 0 0 0 0 -1.6594 3.5242 2.9889 H 0 0 0 0 0 0 -1.8995 1.7840 2.7690 H 0 0 0 0 0 0 -0.3718 2.3944 3.4033 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 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00146438 > 10.8837 > 3.55035e-05 > 1 > ZINC00146438-59 $$$$ ZINC00148734 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.7603 -7.2166 7.8779 C 0 0 0 0 0 0 0.7460 -7.3455 6.3690 C 0 0 0 0 0 0 -0.4494 -7.1366 5.6518 C 0 0 0 0 0 0 -0.4602 -7.2493 4.2483 C 0 0 0 0 0 0 0.7249 -7.5677 3.5504 C 0 0 0 0 0 0 1.9196 -7.7780 4.2708 C 0 0 0 0 0 0 1.9304 -7.6649 5.6745 C 0 0 0 0 0 0 0.7078 -7.6977 2.0318 C 0 0 0 0 0 0 0.1023 -6.5697 1.3188 N 0 0 0 0 0 0 0.4979 -5.2757 1.4949 C 0 0 0 0 0 0 1.4887 -4.9592 2.1538 O 0 0 0 0 0 0 -0.3422 -4.2580 0.7940 C 0 0 0 0 0 0 -0.2363 -2.8288 0.8097 C 0 0 0 0 0 0 -1.1883 -2.2360 0.0149 C 0 0 0 0 0 0 -2.2255 -3.4077 -0.7602 S 0 0 0 0 0 0 -1.3615 -4.7069 0.0059 C 0 0 0 0 0 0 -1.6606 -6.0446 -0.1580 N 0 0 0 0 0 0 -0.9940 -6.9161 0.4504 N 0 0 0 0 0 0 -1.3497 -0.7670 -0.1980 C 0 0 0 0 0 0 -0.1222 0.0332 0.2888 C 0 0 2 0 0 0 0.6728 -0.1074 -0.4456 H 0 0 0 0 0 0 0.4040 -0.5191 1.6325 C 0 0 0 0 0 0 0.7814 -2.0133 1.5609 C 0 0 0 0 0 0 -0.4242 1.5363 0.3744 C 0 0 0 0 0 0 1.5103 -7.8745 8.3178 H 0 0 0 0 0 0 0.9921 -6.1905 8.1642 H 0 0 0 0 0 0 -0.2090 -7.4815 8.3011 H 0 0 0 0 0 0 -1.3617 -6.8863 6.1738 H 0 0 0 0 0 0 -1.3819 -7.0870 3.7083 H 0 0 0 0 0 0 2.8363 -8.0164 3.7514 H 0 0 0 0 0 0 2.8535 -7.8196 6.2143 H 0 0 0 0 0 0 0.1926 -8.6259 1.7811 H 0 0 0 0 0 0 1.7295 -7.8118 1.6669 H 0 0 0 0 0 0 -2.2393 -0.4392 0.3412 H 0 0 0 0 0 0 -1.5372 -0.5600 -1.2523 H 0 0 0 0 0 0 1.2606 0.0578 1.9826 H 0 0 0 0 0 0 -0.3755 -0.3944 2.3856 H 0 0 0 0 0 0 1.7510 -2.1152 1.0724 H 0 0 0 0 0 0 0.9141 -2.3976 2.5729 H 0 0 0 0 0 0 0.4630 2.1000 0.6643 H 0 0 0 0 0 0 -0.7593 1.9247 -0.5879 H 0 0 0 0 0 0 -1.2044 1.7448 1.1073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00148734 > 20_S_19_22_24_21 > 18.5511 > 0.000162517 > 1 > 20_S_19_22_24_21 > 20_S_19_22_24_21 > ZINC00148734-60 $$$$ ZINC00149074 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.3462 -0.7573 0.6042 C 0 0 0 0 0 0 -0.0501 -0.0103 0.3461 C 0 0 0 0 0 0 1.1489 -0.7356 0.1939 C 0 0 0 0 0 0 2.3628 -0.0645 -0.0461 C 0 0 0 0 0 0 2.4012 1.3439 -0.1367 C 0 0 0 0 0 0 1.1956 2.0652 0.0164 C 0 0 0 0 0 0 -0.0264 1.4010 0.2566 C 0 0 0 0 0 0 -1.2976 2.2159 0.4146 C 0 0 0 0 0 0 3.6720 2.0394 -0.3946 C 0 0 0 0 0 0 4.8672 1.4974 -0.8119 C 0 0 0 0 0 0 6.1313 2.6842 -0.9904 S 0 0 0 0 0 0 4.9781 3.9106 -0.4830 C 0 0 0 0 0 0 3.7653 3.4287 -0.2151 N 0 0 0 0 0 0 5.1927 5.2956 -0.3348 N 0 0 0 0 0 0 6.3214 5.9851 -0.5523 C 0 0 0 0 0 0 7.3786 5.4855 -0.9314 O 0 0 0 0 0 0 6.2469 7.4986 -0.3001 C 0 0 0 0 0 0 6.5413 8.2871 -1.5944 C 0 0 0 0 0 0 6.4946 9.8059 -1.3527 C 0 0 0 0 0 0 7.4627 10.2196 -0.2328 C 0 0 0 0 0 0 7.1853 9.4376 1.0610 C 0 0 0 0 0 0 7.2302 7.9198 0.8131 C 0 0 0 0 0 0 -2.0671 -0.5557 -0.1883 H 0 0 0 0 0 0 -1.1847 -1.8348 0.6427 H 0 0 0 0 0 0 -1.7803 -0.4504 1.5559 H 0 0 0 0 0 0 1.1461 -1.8138 0.2616 H 0 0 0 0 0 0 3.2664 -0.6443 -0.1527 H 0 0 0 0 0 0 1.2098 3.1429 -0.0545 H 0 0 0 0 0 0 -1.7408 2.0452 1.3958 H 0 0 0 0 0 0 -1.1011 3.2839 0.3183 H 0 0 0 0 0 0 -2.0251 1.9401 -0.3490 H 0 0 0 0 0 0 5.0837 0.4649 -1.0331 H 0 0 0 0 0 0 4.3904 5.8169 -0.0260 H 0 0 0 0 0 0 5.2369 7.7495 0.0273 H 0 0 0 0 0 0 7.5250 8.0125 -1.9802 H 0 0 0 0 0 0 5.8246 8.0158 -2.3708 H 0 0 0 0 0 0 5.4793 10.1061 -1.0901 H 0 0 0 0 0 0 6.7439 10.3358 -2.2728 H 0 0 0 0 0 0 7.3817 11.2911 -0.0461 H 0 0 0 0 0 0 8.4900 10.0405 -0.5541 H 0 0 0 0 0 0 6.2083 9.7175 1.4571 H 0 0 0 0 0 0 7.9161 9.7108 1.8233 H 0 0 0 0 0 0 7.0004 7.3889 1.7380 H 0 0 0 0 0 0 8.2463 7.6279 0.5403 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 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 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 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC00149074 > -7.44864 > 0.000133465 > 1 > ZINC00149074-61 $$$$ ZINC00149074 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 13.5709 1.4471 -0.3631 C 0 0 0 0 0 0 12.2073 0.7909 -0.2425 C 0 0 0 0 0 0 12.1095 -0.6148 -0.2763 C 0 0 0 0 0 0 10.8558 -1.2454 -0.1665 C 0 0 0 0 0 0 9.6762 -0.4830 -0.0222 C 0 0 0 0 0 0 9.7813 0.9260 0.0112 C 0 0 0 0 0 0 11.0340 1.5672 -0.0976 C 0 0 0 0 0 0 11.0998 3.0834 -0.0571 C 0 0 0 0 0 0 8.3689 -1.1483 0.0984 C 0 0 0 0 0 0 8.1115 -2.4853 0.3051 C 0 0 0 0 0 0 6.4089 -2.8512 0.3815 S 0 0 0 0 0 0 6.0851 -1.1427 0.1237 C 0 0 0 0 0 0 7.1846 -0.4004 0.0013 N 0 0 0 0 0 0 4.8334 -0.5022 0.0446 N 0 0 0 0 0 0 3.6158 -1.0510 0.1500 C 0 0 0 0 0 0 3.3926 -2.2569 0.2393 O 0 0 0 0 0 0 2.4805 -0.0717 0.0526 C 0 0 0 0 0 0 1.2748 -0.4580 -0.5735 C 0 0 0 0 0 0 0.1953 0.4426 -0.6642 C 0 0 0 0 0 0 0.3094 1.7353 -0.1190 C 0 0 0 0 0 0 1.5001 2.1244 0.5235 C 0 0 0 0 0 0 2.5804 1.2242 0.6141 C 0 0 0 0 0 0 13.6055 2.0968 -1.2377 H 0 0 0 0 0 0 13.7867 2.0444 0.5229 H 0 0 0 0 0 0 14.3628 0.7050 -0.4667 H 0 0 0 0 0 0 12.9972 -1.2203 -0.3882 H 0 0 0 0 0 0 10.8107 -2.3228 -0.2011 H 0 0 0 0 0 0 8.8879 1.5224 0.1241 H 0 0 0 0 0 0 11.5322 3.4713 -0.9796 H 0 0 0 0 0 0 10.1086 3.5227 0.0573 H 0 0 0 0 0 0 11.7115 3.4166 0.7813 H 0 0 0 0 0 0 8.8241 -3.2854 0.4233 H 0 0 0 0 0 0 4.8627 0.4915 -0.1027 H 0 0 0 0 0 0 1.1787 -1.4527 -0.9874 H 0 0 0 0 0 0 -0.7215 0.1384 -1.1487 H 0 0 0 0 0 0 -0.5200 2.4247 -0.1858 H 0 0 0 0 0 0 1.5811 3.1124 0.9537 H 0 0 0 0 0 0 3.4768 1.5363 1.1305 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 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 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 33 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 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00149074 > -10.206 > 0.000152375 > 1 > ZINC00149074-62 $$$$ ZINC00149077 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.8627 3.3466 -0.3467 C 0 0 0 0 0 0 -1.4470 2.8183 -0.2425 C 0 0 0 0 0 0 -1.1865 1.4470 -0.4379 C 0 0 0 0 0 0 0.1310 0.9579 -0.3425 C 0 0 0 0 0 0 1.2028 1.8310 -0.0554 C 0 0 0 0 0 0 0.9337 3.2028 0.1412 C 0 0 0 0 0 0 -0.3827 3.6956 0.0472 C 0 0 0 0 0 0 2.5733 1.3132 0.0342 C 0 0 0 0 0 0 3.7453 1.8700 -0.4403 C 0 0 0 0 0 0 5.1389 0.8841 -0.0694 S 0 0 0 0 0 0 4.0672 -0.2712 0.7080 C 0 0 0 0 0 0 2.7852 0.0841 0.6757 N 0 0 0 0 0 0 4.4076 -1.4857 1.3380 N 0 0 0 0 0 0 5.6238 -2.0320 1.4762 C 0 0 0 0 0 0 6.6624 -1.5308 1.0507 O 0 0 0 0 0 0 5.6804 -3.3746 2.2205 C 0 0 0 0 0 0 6.5395 -3.2593 3.4981 C 0 0 0 0 0 0 6.6264 -4.6029 4.2426 C 0 0 0 0 0 0 7.1644 -5.7122 3.3248 C 0 0 0 0 0 0 6.3220 -5.8343 2.0450 C 0 0 0 0 0 0 6.2359 -4.4876 1.3061 C 0 0 0 0 0 0 3.9253 3.1419 -1.2041 C 0 0 0 0 0 0 -3.0787 3.6433 -1.3732 H 0 0 0 0 0 0 -3.5851 2.5859 -0.0492 H 0 0 0 0 0 0 -3.0037 4.2137 0.2992 H 0 0 0 0 0 0 -1.9933 0.7641 -0.6614 H 0 0 0 0 0 0 0.3235 -0.0944 -0.4933 H 0 0 0 0 0 0 1.7387 3.8825 0.3763 H 0 0 0 0 0 0 -0.5703 4.7484 0.2013 H 0 0 0 0 0 0 3.6315 -1.9920 1.7287 H 0 0 0 0 0 0 4.6681 -3.6533 2.5170 H 0 0 0 0 0 0 7.5458 -2.9237 3.2392 H 0 0 0 0 0 0 6.1270 -2.4973 4.1608 H 0 0 0 0 0 0 5.6402 -4.8815 4.6163 H 0 0 0 0 0 0 7.2696 -4.5013 5.1177 H 0 0 0 0 0 0 7.1756 -6.6643 3.8568 H 0 0 0 0 0 0 8.2007 -5.4961 3.0601 H 0 0 0 0 0 0 5.3189 -6.1810 2.2973 H 0 0 0 0 0 0 6.7529 -6.5911 1.3883 H 0 0 0 0 0 0 5.6088 -4.5936 0.4197 H 0 0 0 0 0 0 7.2279 -4.2096 0.9444 H 0 0 0 0 0 0 4.0189 3.9907 -0.5270 H 0 0 0 0 0 0 4.8243 3.1045 -1.8198 H 0 0 0 0 0 0 3.0795 3.3247 -1.8676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 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 21 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC00149077 > 1.55565 > 0.000104889 > 1 > ZINC00149077-63 $$$$ ZINC00165547 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.6171 3.3623 3.4067 C 0 0 0 0 0 0 0.6433 2.8862 1.9403 C 0 0 0 0 0 0 2.0001 2.2127 1.6528 C 0 0 0 0 0 0 0.4798 4.1128 1.0106 C 0 0 0 0 0 0 -0.4725 1.8325 1.7422 C 0 0 0 0 0 0 -0.4888 0.8309 2.4534 O 0 0 0 0 0 0 -1.3919 2.0698 0.7971 N 0 0 0 0 0 0 -2.4570 1.2930 0.4861 C 0 0 0 0 0 0 -3.7072 1.7823 0.2793 C 0 0 0 0 0 0 -4.5086 0.6488 -0.0184 C 0 0 0 0 0 0 -3.7675 -0.4572 -0.0305 N 0 0 0 0 0 0 -2.4897 -0.0767 0.2490 N 0 0 0 0 0 0 -1.4553 -1.0449 0.2225 C 0 0 0 0 0 0 -0.2301 -0.7717 -0.4254 C 0 0 0 0 0 0 0.7897 -1.7433 -0.4548 C 0 0 0 0 0 0 0.5864 -2.9967 0.1547 C 0 0 0 0 0 0 -0.6383 -3.2797 0.7901 C 0 0 0 0 0 0 -1.6575 -2.3077 0.8205 C 0 0 0 0 0 0 -5.9851 0.5827 -0.3079 C 0 0 0 0 0 0 -6.8354 -0.5767 0.1466 C 0 0 0 0 0 0 -6.5552 -0.3667 -1.3313 C 0 0 0 0 0 0 -4.2081 3.4326 0.3831 Cl 0 0 0 0 0 0 0.7659 2.5331 4.1008 H 0 0 0 0 0 0 1.4017 4.0930 3.6040 H 0 0 0 0 0 0 -0.3371 3.8271 3.6587 H 0 0 0 0 0 0 2.0559 1.8479 0.6264 H 0 0 0 0 0 0 2.8296 2.9038 1.8033 H 0 0 0 0 0 0 2.1687 1.3564 2.3087 H 0 0 0 0 0 0 -0.4603 4.6371 1.1897 H 0 0 0 0 0 0 1.2799 4.8348 1.1780 H 0 0 0 0 0 0 0.5220 3.8348 -0.0436 H 0 0 0 0 0 0 -1.3836 2.9930 0.3966 H 0 0 0 0 0 0 -0.0692 0.1835 -0.9010 H 0 0 0 0 0 0 1.7275 -1.5279 -0.9454 H 0 0 0 0 0 0 1.3684 -3.7420 0.1338 H 0 0 0 0 0 0 -0.7978 -4.2410 1.2562 H 0 0 0 0 0 0 -2.5971 -2.5245 1.3077 H 0 0 0 0 0 0 -6.4379 1.5706 -0.2520 H 0 0 0 0 0 0 -6.3348 -1.4088 0.6386 H 0 0 0 0 0 0 -7.8365 -0.3535 0.5090 H 0 0 0 0 0 0 -7.3699 -0.0041 -1.9542 H 0 0 0 0 0 0 -5.8701 -1.0611 -1.8147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 19 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 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC00165547 > 6.50814 > 6.14034e-05 > 1 > ZINC00165547-64 $$$$ ZINC00170514 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.2261 7.9289 0.0117 C 0 0 0 0 0 0 2.0059 6.4286 -0.0575 C 0 0 0 0 0 0 2.8368 5.5721 0.6923 C 0 0 0 0 0 0 2.6529 4.1783 0.6465 C 0 0 0 0 0 0 1.6329 3.6135 -0.1545 C 0 0 0 0 0 0 0.8025 4.4790 -0.9061 C 0 0 0 0 0 0 0.9811 5.8775 -0.8614 C 0 0 0 0 0 0 0.0648 6.7703 -1.6787 C 0 0 0 0 0 0 1.4454 2.1934 -0.2038 N 0 0 0 0 0 0 0.2567 1.5769 -0.1051 C 0 0 0 0 0 0 -0.8432 2.1051 0.0535 O 0 0 0 0 0 0 0.3981 0.0682 -0.2097 C 0 0 0 0 0 0 1.9111 -0.1382 -0.3518 C 0 0 2 0 0 0 2.2795 -0.6298 0.5498 H 0 0 0 0 0 0 2.4351 1.2986 -0.3647 C 0 0 0 0 0 0 3.6293 1.5504 -0.5272 O 0 0 0 0 0 0 2.3255 -0.9458 -1.6052 C 0 0 0 0 0 0 3.5360 -1.8282 -1.3565 C 0 0 0 0 0 0 4.8375 -1.3230 -1.5611 C 0 0 0 0 0 0 5.9595 -2.1407 -1.3233 C 0 0 0 0 0 0 5.7856 -3.4659 -0.8816 C 0 0 0 0 0 0 4.4885 -3.9733 -0.6762 C 0 0 0 0 0 0 3.3650 -3.1567 -0.9121 C 0 0 0 0 0 0 7.1594 -4.4671 -0.5905 Cl 0 0 0 0 0 0 2.4494 8.3278 -0.9778 H 0 0 0 0 0 0 1.3360 8.4275 0.3957 H 0 0 0 0 0 0 3.0593 8.1794 0.6686 H 0 0 0 0 0 0 3.6246 5.9787 1.3094 H 0 0 0 0 0 0 3.3081 3.5489 1.2316 H 0 0 0 0 0 0 0.0152 4.0703 -1.5233 H 0 0 0 0 0 0 0.6405 7.3481 -2.4017 H 0 0 0 0 0 0 -0.6743 6.1872 -2.2285 H 0 0 0 0 0 0 -0.4727 7.4612 -1.0291 H 0 0 0 0 0 0 0.0021 -0.4084 0.6872 H 0 0 0 0 0 0 -0.1679 -0.2855 -1.0713 H 0 0 0 0 0 0 1.5089 -1.5915 -1.9300 H 0 0 0 0 0 0 2.5295 -0.2869 -2.4519 H 0 0 0 0 0 0 4.9838 -0.3044 -1.8932 H 0 0 0 0 0 0 6.9549 -1.7507 -1.4772 H 0 0 0 0 0 0 4.3586 -4.9904 -0.3368 H 0 0 0 0 0 0 2.3748 -3.5571 -0.7494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00170514 > 13_R_15_12_17_14 > 21.9297 > 6.6286e-05 > 1 > 13_R_15_12_17_14 > 13_R_15_12_17_14 > ZINC00170514-65 $$$$ ZINC00170894 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.2191 -3.6324 -0.3510 C 0 0 0 0 0 0 1.1545 -3.9003 -1.2567 C 0 0 0 0 0 0 0.3017 -2.8324 -1.1894 C 0 0 0 0 0 0 0.7776 -1.9141 -0.2918 O 0 0 0 0 0 0 1.9416 -2.4171 0.2071 C 0 0 0 0 0 0 -0.9633 -2.5658 -1.9038 C 0 0 0 0 0 0 -1.3893 -3.3883 -2.7126 O 0 0 0 0 0 0 -1.5217 -1.3866 -1.5604 N 0 0 0 0 0 0 -2.6680 -0.7638 -1.9531 C 0 0 0 0 0 0 -3.8096 -1.2985 -3.0600 S 0 0 0 0 0 0 -2.7271 0.4291 -1.2958 N 0 0 0 0 0 0 -3.7716 1.3929 -1.2861 C 0 0 0 0 0 0 -3.4401 2.7430 -1.5148 C 0 0 0 0 0 0 -4.4343 3.7383 -1.4549 C 0 0 0 0 0 0 -5.7733 3.4054 -1.1510 C 0 0 0 0 0 0 -6.0945 2.0523 -0.9005 C 0 0 0 0 0 0 -5.1025 1.0551 -0.9562 C 0 0 0 0 0 0 -6.7258 4.3665 -1.0957 N 0 0 0 0 0 0 -8.1229 4.1385 -1.4707 C 0 0 0 0 0 0 -9.0506 4.2929 -0.2549 C 0 0 0 0 0 0 -8.8668 5.6737 0.3931 C 0 0 0 0 0 0 -7.3840 5.9099 0.7202 C 0 0 0 0 0 0 -6.4962 5.6926 -0.5180 C 0 0 0 0 0 0 3.0787 -4.2515 -0.1357 H 0 0 0 0 0 0 1.0161 -4.7670 -1.8882 H 0 0 0 0 0 0 2.4425 -1.7978 0.9384 H 0 0 0 0 0 0 -0.9594 -0.9214 -0.8693 H 0 0 0 0 0 0 -1.8962 0.7289 -0.8140 H 0 0 0 0 0 0 -2.4266 3.0267 -1.7555 H 0 0 0 0 0 0 -4.1601 4.7605 -1.6663 H 0 0 0 0 0 0 -7.1022 1.7645 -0.6431 H 0 0 0 0 0 0 -5.3739 0.0304 -0.7481 H 0 0 0 0 0 0 -8.3975 4.8657 -2.2362 H 0 0 0 0 0 0 -8.2587 3.1607 -1.9340 H 0 0 0 0 0 0 -8.8327 3.5103 0.4729 H 0 0 0 0 0 0 -10.0891 4.1555 -0.5577 H 0 0 0 0 0 0 -9.4722 5.7527 1.2963 H 0 0 0 0 0 0 -9.2180 6.4477 -0.2903 H 0 0 0 0 0 0 -7.0718 5.2268 1.5113 H 0 0 0 0 0 0 -7.2417 6.9186 1.1091 H 0 0 0 0 0 0 -5.4540 5.8279 -0.2294 H 0 0 0 0 0 0 -6.7108 6.4502 -1.2732 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 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 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 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00170894 > 19.144 > 6.74912e-05 > 1 > ZINC00170894-66 $$$$ ZINC00172742 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.3540 0.4152 -5.0640 C 0 0 0 0 0 0 -1.4163 1.2014 -3.7708 C 0 0 0 0 0 0 -2.1620 2.3951 -3.7019 C 0 0 0 0 0 0 -2.2171 3.1252 -2.4994 C 0 0 0 0 0 0 -1.5241 2.6694 -1.3606 C 0 0 0 0 0 0 -0.7702 1.4744 -1.4246 C 0 0 0 0 0 0 -0.7230 0.7455 -2.6314 C 0 0 0 0 0 0 -0.0090 0.9554 -0.2078 C 0 0 2 0 0 0 -0.2118 -0.1145 -0.1426 H 0 0 0 0 0 0 -0.4813 1.5967 1.1360 C 0 0 0 0 0 0 -0.7769 3.1213 0.9587 C 0 0 2 0 0 0 -1.4069 3.4196 1.7979 H 0 0 0 0 0 0 -1.5918 3.3755 -0.2189 N 0 0 0 0 0 0 0.4453 4.0346 1.0534 C 0 0 0 0 0 0 1.2502 4.2940 -0.0788 C 0 0 0 0 0 0 2.3766 5.1333 0.0225 C 0 0 0 0 0 0 2.7047 5.7252 1.2562 C 0 0 0 0 0 0 1.9047 5.4785 2.3876 C 0 0 0 0 0 0 0.7783 4.6381 2.2862 C 0 0 0 0 0 0 4.0851 6.7513 1.3820 Cl 0 0 0 0 0 0 -1.7884 0.8951 1.5741 C 0 0 0 0 0 0 0.5478 1.3306 2.2629 C 0 0 0 0 0 0 1.3925 1.1597 -0.3883 O 0 0 0 0 0 0 2.2040 0.1475 -0.7229 C 0 0 0 0 0 0 1.8676 -1.0177 -0.9278 O 0 0 0 0 0 0 3.6537 0.5873 -0.8419 C 0 0 0 0 0 0 -0.5310 0.7735 -5.6827 H 0 0 0 0 0 0 -1.1992 -0.6464 -4.8683 H 0 0 0 0 0 0 -2.2807 0.5205 -5.6290 H 0 0 0 0 0 0 -2.6957 2.7561 -4.5691 H 0 0 0 0 0 0 -2.7952 4.0366 -2.4602 H 0 0 0 0 0 0 -0.1467 -0.1678 -2.6765 H 0 0 0 0 0 0 -2.0680 4.2649 -0.2437 H 0 0 0 0 0 0 1.0087 3.8417 -1.0295 H 0 0 0 0 0 0 2.9894 5.3229 -0.8463 H 0 0 0 0 0 0 2.1576 5.9347 3.3333 H 0 0 0 0 0 0 0.1732 4.4535 3.1616 H 0 0 0 0 0 0 -1.6387 -0.1752 1.7188 H 0 0 0 0 0 0 -2.1671 1.3018 2.5120 H 0 0 0 0 0 0 -2.5773 1.0113 0.8302 H 0 0 0 0 0 0 1.5163 1.7895 2.0624 H 0 0 0 0 0 0 0.1996 1.7231 3.2182 H 0 0 0 0 0 0 0.7239 0.2620 2.3899 H 0 0 0 0 0 0 3.9602 1.1213 0.0571 H 0 0 0 0 0 0 4.3027 -0.2782 -0.9727 H 0 0 0 0 0 0 3.7751 1.2482 -1.6996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 13 1 0 0 0 5 6 2 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 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00172742 > 8_R_23_10_6_9 > 11_R_13_10_14_12 > -1.54553 > 0.00010553 > 1 > 8_R_23_10_6_9 > 11_R_13_10_14_12 > 8_R_23_10_6_9 > 11_R_13_10_14_12 > ZINC00172742-67 $$$$ ZINC00172744 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.9434 3.6706 0.4034 C 0 0 0 0 0 0 -1.5808 3.0262 0.2536 C 0 0 0 0 0 0 -1.4682 1.6280 0.1208 C 0 0 0 0 0 0 -0.2014 1.0334 -0.0298 C 0 0 0 0 0 0 0.9590 1.8320 -0.0465 C 0 0 0 0 0 0 0.8565 3.2351 0.1009 C 0 0 0 0 0 0 -0.4193 3.8248 0.2379 C 0 0 0 0 0 0 2.1075 4.1127 0.0611 C 0 0 2 0 0 0 2.1465 4.4533 -0.9743 H 0 0 0 0 0 0 3.4297 3.3295 0.3287 C 0 0 0 0 0 0 3.4000 1.9698 -0.4417 C 0 0 1 0 0 0 4.1762 1.3398 -0.0049 H 0 0 0 0 0 0 2.1599 1.2494 -0.2027 N 0 0 0 0 0 0 3.7599 2.0626 -1.9249 C 0 0 0 0 0 0 2.7924 2.4228 -2.8906 C 0 0 0 0 0 0 3.1407 2.5072 -4.2528 C 0 0 0 0 0 0 4.4578 2.2282 -4.6621 C 0 0 0 0 0 0 5.4262 1.8635 -3.7082 C 0 0 0 0 0 0 5.0781 1.7792 -2.3456 C 0 0 0 0 0 0 4.8847 2.3304 -6.3299 Cl 0 0 0 0 0 0 4.6342 4.1928 -0.1122 C 0 0 0 0 0 0 3.5924 3.0328 1.8395 C 0 0 0 0 0 0 2.0018 5.2393 0.9364 O 0 0 0 0 0 0 2.0933 6.4926 0.4651 C 0 0 0 0 0 0 2.2647 6.8194 -0.7075 O 0 0 0 0 0 0 1.9598 7.5331 1.5646 C 0 0 0 0 0 0 -3.3338 3.9565 -0.5736 H 0 0 0 0 0 0 -3.6517 2.9848 0.8693 H 0 0 0 0 0 0 -2.8843 4.5647 1.0248 H 0 0 0 0 0 0 -2.3510 1.0054 0.1284 H 0 0 0 0 0 0 -0.1299 -0.0389 -0.1364 H 0 0 0 0 0 0 -0.5051 4.8975 0.3293 H 0 0 0 0 0 0 2.1831 0.2551 -0.3751 H 0 0 0 0 0 0 1.7769 2.6357 -2.5920 H 0 0 0 0 0 0 2.3972 2.7854 -4.9851 H 0 0 0 0 0 0 6.4363 1.6489 -4.0245 H 0 0 0 0 0 0 5.8308 1.5002 -1.6228 H 0 0 0 0 0 0 4.7290 5.0896 0.4999 H 0 0 0 0 0 0 5.5711 3.6426 -0.0259 H 0 0 0 0 0 0 4.5377 4.5264 -1.1463 H 0 0 0 0 0 0 2.7470 2.4647 2.2287 H 0 0 0 0 0 0 4.4934 2.4521 2.0367 H 0 0 0 0 0 0 3.6633 3.9474 2.4282 H 0 0 0 0 0 0 2.7670 7.4207 2.2877 H 0 0 0 0 0 0 2.0067 8.5369 1.1428 H 0 0 0 0 0 0 1.0076 7.4156 2.0807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 13 1 0 0 0 5 6 2 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 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00172744 > 8_R_23_10_6_9 > 11_S_13_10_14_12 > -3.34523 > 0.00016274 > 1 > 8_R_23_10_6_9 > 11_S_13_10_14_12 > 8_R_23_10_6_9 > 11_S_13_10_14_12 > ZINC00172744-68 $$$$ ZINC00172747 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.3978 6.6466 0.7375 C 0 0 0 0 0 0 5.6041 5.4218 0.3320 C 0 0 0 0 0 0 5.5300 5.0411 -1.0225 C 0 0 0 0 0 0 4.7822 3.9092 -1.3974 C 0 0 0 0 0 0 4.1064 3.1510 -0.4212 C 0 0 0 0 0 0 4.1873 3.5173 0.9428 C 0 0 0 0 0 0 4.9286 4.6622 1.3086 C 0 0 0 0 0 0 3.4391 2.7147 2.0071 C 0 0 1 0 0 0 2.5149 3.2767 2.1465 H 0 0 0 0 0 0 3.0311 1.2836 1.5396 C 0 0 0 0 0 0 2.4866 1.3446 0.0757 C 0 0 2 0 0 0 2.4967 0.3242 -0.3102 H 0 0 0 0 0 0 3.3875 2.0797 -0.7973 N 0 0 0 0 0 0 1.0315 1.7967 -0.0514 C 0 0 0 0 0 0 0.0054 0.8330 -0.1678 C 0 0 0 0 0 0 -1.3404 1.2335 -0.2824 C 0 0 0 0 0 0 -1.6713 2.6015 -0.2852 C 0 0 0 0 0 0 -0.6552 3.5687 -0.1751 C 0 0 0 0 0 0 0.6905 3.1685 -0.0608 C 0 0 0 0 0 0 -3.3190 3.0908 -0.4261 Cl 0 0 0 0 0 0 1.9672 0.7133 2.5057 C 0 0 0 0 0 0 4.2511 0.3309 1.5689 C 0 0 0 0 0 0 4.1597 2.6564 3.2416 O 0 0 0 0 0 0 3.6238 3.1272 4.3784 C 0 0 0 0 0 0 2.5148 3.6427 4.5023 O 0 0 0 0 0 0 4.5555 2.9603 5.5673 C 0 0 0 0 0 0 5.7510 7.5240 0.7587 H 0 0 0 0 0 0 6.8333 6.5167 1.7288 H 0 0 0 0 0 0 7.2110 6.8358 0.0362 H 0 0 0 0 0 0 6.0408 5.6167 -1.7808 H 0 0 0 0 0 0 4.7291 3.6319 -2.4399 H 0 0 0 0 0 0 4.9762 4.9588 2.3460 H 0 0 0 0 0 0 3.2982 1.8948 -1.7855 H 0 0 0 0 0 0 0.2464 -0.2200 -0.1648 H 0 0 0 0 0 0 -2.1217 0.4927 -0.3679 H 0 0 0 0 0 0 -0.9090 4.6185 -0.1790 H 0 0 0 0 0 0 1.4596 3.9222 0.0189 H 0 0 0 0 0 0 1.5898 -0.2487 2.1594 H 0 0 0 0 0 0 2.3754 0.5594 3.5044 H 0 0 0 0 0 0 1.1153 1.3860 2.6143 H 0 0 0 0 0 0 5.0629 0.7016 0.9424 H 0 0 0 0 0 0 4.6507 0.2128 2.5761 H 0 0 0 0 0 0 3.9889 -0.6634 1.2076 H 0 0 0 0 0 0 5.4993 3.4717 5.3809 H 0 0 0 0 0 0 4.1022 3.3804 6.4649 H 0 0 0 0 0 0 4.7574 1.9037 5.7405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 13 1 0 0 0 5 6 2 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 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00172747 > 8_S_23_10_6_9 > 11_R_13_10_14_12 > -3.34523 > 9.15499e-05 > 1 > 8_S_23_10_6_9 > 11_R_13_10_14_12 > 8_S_23_10_6_9 > 11_R_13_10_14_12 > ZINC00172747-69 $$$$ ZINC00172749 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.9887 -0.6651 0.4042 C 0 0 0 0 0 0 2.6547 0.0336 0.2413 C 0 0 0 0 0 0 2.6000 1.4354 0.1084 C 0 0 0 0 0 0 1.3592 2.0827 -0.0447 C 0 0 0 0 0 0 0.1666 1.3330 -0.0702 C 0 0 0 0 0 0 0.2152 -0.0748 0.0581 C 0 0 0 0 0 0 1.4615 -0.7164 0.2157 C 0 0 0 0 0 0 -1.0596 -0.9138 0.0343 C 0 0 1 0 0 0 -0.9781 -1.6333 0.8503 H 0 0 0 0 0 0 -2.3546 -0.0772 0.2851 C 0 0 0 0 0 0 -2.2830 1.3032 -0.4448 C 0 0 1 0 0 0 -3.0211 1.9500 0.0316 H 0 0 0 0 0 0 -1.0101 1.9670 -0.2115 N 0 0 0 0 0 0 -2.6883 1.2798 -1.9186 C 0 0 0 0 0 0 -1.7516 0.9578 -2.9266 C 0 0 0 0 0 0 -2.1387 0.9348 -4.2805 C 0 0 0 0 0 0 -3.4649 1.2391 -4.6388 C 0 0 0 0 0 0 -4.4030 1.5682 -3.6423 C 0 0 0 0 0 0 -4.0157 1.5904 -2.2879 C 0 0 0 0 0 0 -3.9407 1.2090 -6.2962 Cl 0 0 0 0 0 0 -3.6152 -0.8831 -0.1164 C 0 0 0 0 0 0 -2.4768 0.1816 1.8051 C 0 0 0 0 0 0 -1.1558 -1.6157 -1.2054 O 0 0 0 0 0 0 -0.8715 -2.9223 -1.2871 C 0 0 0 0 0 0 -0.4921 -3.6435 -0.3658 O 0 0 0 0 0 0 -1.0604 -3.4656 -2.6936 C 0 0 0 0 0 0 4.4096 -0.9046 -0.5726 H 0 0 0 0 0 0 4.6975 -0.0320 0.9386 H 0 0 0 0 0 0 3.8773 -1.5928 0.9665 H 0 0 0 0 0 0 3.5078 2.0209 0.1240 H 0 0 0 0 0 0 1.3321 3.1579 -0.1422 H 0 0 0 0 0 0 1.4948 -1.7922 0.3145 H 0 0 0 0 0 0 -0.9906 2.9606 -0.3873 H 0 0 0 0 0 0 -0.7321 0.7192 -2.6616 H 0 0 0 0 0 0 -1.4182 0.6831 -5.0445 H 0 0 0 0 0 0 -5.4201 1.8027 -3.9196 H 0 0 0 0 0 0 -4.7447 1.8414 -1.5314 H 0 0 0 0 0 0 -3.6626 -1.8314 0.4197 H 0 0 0 0 0 0 -4.5272 -0.3308 0.1098 H 0 0 0 0 0 0 -3.6399 -1.1192 -1.1805 H 0 0 0 0 0 0 -1.6189 0.7338 2.1905 H 0 0 0 0 0 0 -3.3677 0.7633 2.0427 H 0 0 0 0 0 0 -2.5366 -0.7514 2.3662 H 0 0 0 0 0 0 -0.3103 -3.0438 -3.3617 H 0 0 0 0 0 0 -0.9613 -4.5508 -2.6972 H 0 0 0 0 0 0 -2.0495 -3.2039 -3.0687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 13 1 0 0 0 5 6 2 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 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00172749 > 8_S_23_10_6_9 > 11_S_13_10_14_12 > -1.54553 > 8.96909e-05 > 1 > 8_S_23_10_6_9 > 11_S_13_10_14_12 > 8_S_23_10_6_9 > 11_S_13_10_14_12 > ZINC00172749-70 $$$$ ZINC00172753 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.3473 0.4221 -5.0675 C 0 0 0 0 0 0 -1.4119 1.2057 -3.7729 C 0 0 0 0 0 0 -2.1596 2.3981 -3.7023 C 0 0 0 0 0 0 -2.2169 3.1258 -2.4985 C 0 0 0 0 0 0 -1.5243 2.6689 -1.3599 C 0 0 0 0 0 0 -0.7684 1.4752 -1.4255 C 0 0 0 0 0 0 -0.7190 0.7487 -2.6337 C 0 0 0 0 0 0 -0.0077 0.9550 -0.2090 C 0 0 2 0 0 0 -0.2091 -0.1154 -0.1460 H 0 0 0 0 0 0 -0.4820 1.5930 1.1357 C 0 0 0 0 0 0 -0.7804 3.1174 0.9612 C 0 0 2 0 0 0 -1.4122 3.4125 1.8001 H 0 0 0 0 0 0 -1.5942 3.3725 -0.2169 N 0 0 0 0 0 0 0.4396 4.0333 1.0596 C 0 0 0 0 0 0 1.2460 4.2966 -0.0708 C 0 0 0 0 0 0 2.3696 5.1395 0.0341 C 0 0 0 0 0 0 2.6933 5.7307 1.2688 C 0 0 0 0 0 0 1.8924 5.4799 2.3982 C 0 0 0 0 0 0 0.7688 4.6361 2.2939 C 0 0 0 0 0 0 3.7734 6.5400 1.3707 F 0 0 0 0 0 0 -1.7881 0.8881 1.5714 C 0 0 0 0 0 0 0.5468 1.3266 2.2628 C 0 0 0 0 0 0 1.3938 1.1612 -0.3879 O 0 0 0 0 0 0 2.2067 0.1506 -0.7238 C 0 0 0 0 0 0 1.8718 -1.0146 -0.9312 O 0 0 0 0 0 0 3.6560 0.5922 -0.8409 C 0 0 0 0 0 0 -0.5241 0.7828 -5.6847 H 0 0 0 0 0 0 -1.1909 -0.6396 -4.8737 H 0 0 0 0 0 0 -2.2735 0.5270 -5.6332 H 0 0 0 0 0 0 -2.6930 2.7599 -4.5693 H 0 0 0 0 0 0 -2.7965 4.0362 -2.4581 H 0 0 0 0 0 0 -0.1412 -0.1637 -2.6800 H 0 0 0 0 0 0 -2.0722 4.2611 -0.2403 H 0 0 0 0 0 0 1.0079 3.8451 -1.0226 H 0 0 0 0 0 0 2.9852 5.3342 -0.8313 H 0 0 0 0 0 0 2.1446 5.9372 3.3433 H 0 0 0 0 0 0 0.1628 4.4488 3.1682 H 0 0 0 0 0 0 -1.6366 -0.1822 1.7142 H 0 0 0 0 0 0 -2.1682 1.2923 2.5099 H 0 0 0 0 0 0 -2.5767 1.0044 0.8272 H 0 0 0 0 0 0 1.5145 1.7877 2.0639 H 0 0 0 0 0 0 0.1971 1.7166 3.2187 H 0 0 0 0 0 0 0.7248 0.2582 2.3880 H 0 0 0 0 0 0 3.9623 1.1218 0.0608 H 0 0 0 0 0 0 4.3057 -0.2721 -0.9763 H 0 0 0 0 0 0 3.7766 1.2575 -1.6952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 13 1 0 0 0 5 6 2 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 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00172753 > 8_R_23_10_6_9 > 11_R_13_10_14_12 > -1.72558 > 0.000165658 > 1 > 8_R_23_10_6_9 > 11_R_13_10_14_12 > 8_R_23_10_6_9 > 11_R_13_10_14_12 > ZINC00172753-71 $$$$ ZINC00172757 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.9361 3.6129 0.4535 C 0 0 0 0 0 0 -1.5671 2.9846 0.2938 C 0 0 0 0 0 0 -1.4382 1.5871 0.1688 C 0 0 0 0 0 0 -0.1657 1.0074 0.0090 C 0 0 0 0 0 0 0.9843 1.8203 -0.0247 C 0 0 0 0 0 0 0.8657 3.2230 0.1148 C 0 0 0 0 0 0 -0.4159 3.7976 0.2611 C 0 0 0 0 0 0 2.1052 4.1159 0.0566 C 0 0 2 0 0 0 2.1292 4.4504 -0.9811 H 0 0 0 0 0 0 3.4398 3.3511 0.3155 C 0 0 0 0 0 0 3.4193 1.9860 -0.4457 C 0 0 1 0 0 0 4.2076 1.3686 -0.0125 H 0 0 0 0 0 0 2.1908 1.2518 -0.1895 N 0 0 0 0 0 0 3.7632 2.0730 -1.9331 C 0 0 0 0 0 0 2.7818 2.4145 -2.8916 C 0 0 0 0 0 0 3.1156 2.4927 -4.2580 C 0 0 0 0 0 0 4.4314 2.2265 -4.6784 C 0 0 0 0 0 0 5.4135 1.8808 -3.7322 C 0 0 0 0 0 0 5.0807 1.8025 -2.3653 C 0 0 0 0 0 0 4.7522 2.3005 -5.9912 F 0 0 0 0 0 0 4.6287 4.2264 -0.1435 C 0 0 0 0 0 0 3.6218 3.0663 1.8264 C 0 0 0 0 0 0 1.9942 5.2466 0.9261 O 0 0 0 0 0 0 2.0648 6.4979 0.4462 C 0 0 0 0 0 0 2.2198 6.8195 -0.7301 O 0 0 0 0 0 0 1.9296 7.5435 1.5407 C 0 0 0 0 0 0 -3.3400 3.8875 -0.5212 H 0 0 0 0 0 0 -3.6309 2.9213 0.9310 H 0 0 0 0 0 0 -2.8819 4.5117 1.0686 H 0 0 0 0 0 0 -2.3131 0.9536 0.1894 H 0 0 0 0 0 0 -0.0818 -0.0646 -0.0915 H 0 0 0 0 0 0 -0.5142 4.8696 0.3465 H 0 0 0 0 0 0 2.2248 0.2567 -0.3553 H 0 0 0 0 0 0 1.7667 2.6174 -2.5846 H 0 0 0 0 0 0 2.3638 2.7561 -4.9869 H 0 0 0 0 0 0 6.4218 1.6766 -4.0602 H 0 0 0 0 0 0 5.8441 1.5379 -1.6485 H 0 0 0 0 0 0 4.7184 5.1284 0.4618 H 0 0 0 0 0 0 5.5733 3.6886 -0.0633 H 0 0 0 0 0 0 4.5173 4.5520 -1.1786 H 0 0 0 0 0 0 2.7876 2.4903 2.2280 H 0 0 0 0 0 0 4.5320 2.4982 2.0180 H 0 0 0 0 0 0 3.6873 3.9856 2.4084 H 0 0 0 0 0 0 2.7456 7.4459 2.2559 H 0 0 0 0 0 0 1.9592 8.5452 1.1124 H 0 0 0 0 0 0 0.9844 7.4171 2.0675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 13 1 0 0 0 5 6 2 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 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00172757 > 8_R_23_10_6_9 > 11_S_13_10_14_12 > -3.5317 > 4.55855e-05 > 1 > 8_R_23_10_6_9 > 11_S_13_10_14_12 > 8_R_23_10_6_9 > 11_S_13_10_14_12 > ZINC00172757-72 $$$$ ZINC00172760 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.3926 6.6490 0.7380 C 0 0 0 0 0 0 5.6010 5.4229 0.3325 C 0 0 0 0 0 0 5.5285 5.0415 -1.0219 C 0 0 0 0 0 0 4.7826 3.9083 -1.3968 C 0 0 0 0 0 0 4.1073 3.1495 -0.4208 C 0 0 0 0 0 0 4.1866 3.5166 0.9431 C 0 0 0 0 0 0 4.9259 4.6627 1.3090 C 0 0 0 0 0 0 3.4389 2.7134 2.0073 C 0 0 1 0 0 0 2.5138 3.2742 2.1460 H 0 0 0 0 0 0 3.0332 1.2815 1.5401 C 0 0 0 0 0 0 2.4898 1.3409 0.0757 C 0 0 2 0 0 0 2.5021 0.3203 -0.3096 H 0 0 0 0 0 0 3.3902 2.0771 -0.7969 N 0 0 0 0 0 0 1.0340 1.7903 -0.0532 C 0 0 0 0 0 0 0.0096 0.8246 -0.1707 C 0 0 0 0 0 0 -1.3368 1.2231 -0.2879 C 0 0 0 0 0 0 -1.6698 2.5901 -0.2923 C 0 0 0 0 0 0 -0.6561 3.5590 -0.1808 C 0 0 0 0 0 0 0.6903 3.1616 -0.0638 C 0 0 0 0 0 0 -2.9634 2.9716 -0.4059 F 0 0 0 0 0 0 1.9692 0.7103 2.5056 C 0 0 0 0 0 0 4.2545 0.3305 1.5709 C 0 0 0 0 0 0 4.1589 2.6565 3.2422 O 0 0 0 0 0 0 3.6219 3.1272 4.3785 C 0 0 0 0 0 0 2.5122 3.6415 4.5016 O 0 0 0 0 0 0 4.5532 2.9619 5.5680 C 0 0 0 0 0 0 5.7445 7.5255 0.7583 H 0 0 0 0 0 0 6.8276 6.5203 1.7296 H 0 0 0 0 0 0 7.2061 6.8392 0.0372 H 0 0 0 0 0 0 6.0390 5.6175 -1.7801 H 0 0 0 0 0 0 4.7307 3.6305 -2.4392 H 0 0 0 0 0 0 4.9724 4.9600 2.3462 H 0 0 0 0 0 0 3.3023 1.8912 -1.7851 H 0 0 0 0 0 0 0.2521 -0.2279 -0.1668 H 0 0 0 0 0 0 -2.1186 0.4834 -0.3746 H 0 0 0 0 0 0 -0.9149 4.6074 -0.1862 H 0 0 0 0 0 0 1.4577 3.9169 0.0167 H 0 0 0 0 0 0 1.5935 -0.2525 2.1596 H 0 0 0 0 0 0 2.3769 0.5575 3.5048 H 0 0 0 0 0 0 1.1163 1.3818 2.6132 H 0 0 0 0 0 0 5.0663 0.7019 0.9449 H 0 0 0 0 0 0 4.6533 0.2134 2.5785 H 0 0 0 0 0 0 3.9939 -0.6644 1.2099 H 0 0 0 0 0 0 5.4965 3.4743 5.3818 H 0 0 0 0 0 0 4.0989 3.3819 6.4651 H 0 0 0 0 0 0 4.7562 1.9057 5.7418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 13 1 0 0 0 5 6 2 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 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00172760 > 8_S_23_10_6_9 > 11_R_13_10_14_12 > -3.5317 > 7.34666e-05 > 1 > 8_S_23_10_6_9 > 11_R_13_10_14_12 > 8_S_23_10_6_9 > 11_R_13_10_14_12 > ZINC00172760-73 $$$$ ZINC00172764 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.9929 -0.6518 0.3893 C 0 0 0 0 0 0 2.6562 0.0430 0.2321 C 0 0 0 0 0 0 2.5965 1.4450 0.1035 C 0 0 0 0 0 0 1.3531 2.0885 -0.0444 C 0 0 0 0 0 0 0.1630 1.3349 -0.0689 C 0 0 0 0 0 0 0.2166 -0.0730 0.0551 C 0 0 0 0 0 0 1.4655 -0.7109 0.2074 C 0 0 0 0 0 0 -1.0554 -0.9162 0.0322 C 0 0 1 0 0 0 -0.9694 -1.6376 0.8461 H 0 0 0 0 0 0 -2.3527 -0.0847 0.2888 C 0 0 0 0 0 0 -2.2876 1.2983 -0.4367 C 0 0 1 0 0 0 -3.0262 1.9412 0.0443 H 0 0 0 0 0 0 -1.0161 1.9655 -0.2051 N 0 0 0 0 0 0 -2.6975 1.2791 -1.9092 C 0 0 0 0 0 0 -1.7633 0.9631 -2.9215 C 0 0 0 0 0 0 -2.1547 0.9453 -4.2745 C 0 0 0 0 0 0 -3.4822 1.2488 -4.6273 C 0 0 0 0 0 0 -4.4178 1.5713 -3.6270 C 0 0 0 0 0 0 -4.0269 1.5884 -2.2733 C 0 0 0 0 0 0 -3.8594 1.2309 -5.9270 F 0 0 0 0 0 0 -3.6115 -0.8935 -0.1122 C 0 0 0 0 0 0 -2.4720 0.1687 1.8100 C 0 0 0 0 0 0 -1.1525 -1.6151 -1.2091 O 0 0 0 0 0 0 -0.8637 -2.9206 -1.2948 C 0 0 0 0 0 0 -0.4794 -3.6428 -0.3764 O 0 0 0 0 0 0 -1.0543 -3.4610 -2.7023 C 0 0 0 0 0 0 4.4107 -0.8895 -0.5892 H 0 0 0 0 0 0 4.7020 -0.0169 0.9214 H 0 0 0 0 0 0 3.8864 -1.5802 0.9515 H 0 0 0 0 0 0 3.5024 2.0335 0.1184 H 0 0 0 0 0 0 1.3222 3.1639 -0.1386 H 0 0 0 0 0 0 1.5027 -1.7869 0.3030 H 0 0 0 0 0 0 -1.0004 2.9597 -0.3775 H 0 0 0 0 0 0 -0.7425 0.7256 -2.6609 H 0 0 0 0 0 0 -1.4384 0.6990 -5.0438 H 0 0 0 0 0 0 -5.4352 1.8045 -3.9033 H 0 0 0 0 0 0 -4.7543 1.8349 -1.5140 H 0 0 0 0 0 0 -3.6544 -1.8438 0.4208 H 0 0 0 0 0 0 -4.5249 -0.3450 0.1181 H 0 0 0 0 0 0 -3.6381 -1.1262 -1.1771 H 0 0 0 0 0 0 -1.6150 0.7225 2.1950 H 0 0 0 0 0 0 -3.3643 0.7465 2.0517 H 0 0 0 0 0 0 -2.5271 -0.7663 2.3682 H 0 0 0 0 0 0 -0.3096 -3.0321 -3.3719 H 0 0 0 0 0 0 -0.9479 -4.5455 -2.7094 H 0 0 0 0 0 0 -2.0465 -3.2049 -3.0728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 13 1 0 0 0 5 6 2 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 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00172764 > 8_S_23_10_6_9 > 11_S_13_10_14_12 > -1.72558 > 0.000126751 > 1 > 8_S_23_10_6_9 > 11_S_13_10_14_12 > 8_S_23_10_6_9 > 11_S_13_10_14_12 > ZINC00172764-74 $$$$ ZINC00174128 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.3031 3.3042 -0.5795 C 0 0 0 0 0 0 1.7937 1.8858 -0.7319 C 0 0 0 0 0 0 0.4478 1.5841 -0.4431 C 0 0 0 0 0 0 -0.0289 0.2673 -0.5926 C 0 0 0 0 0 0 0.8353 -0.7639 -1.0209 C 0 0 0 0 0 0 2.1809 -0.4505 -1.3298 C 0 0 0 0 0 0 2.6574 0.8670 -1.1813 C 0 0 0 0 0 0 0.3072 -2.1618 -1.1786 C 0 0 0 0 0 0 -0.8451 -2.3358 -1.5698 O 0 0 0 0 0 0 1.1861 -3.1053 -0.7768 N 0 0 0 0 0 0 1.1371 -4.4673 -0.7949 C 0 0 0 0 0 0 -0.0586 -5.4524 -1.4383 S 0 0 0 0 0 0 2.2607 -4.9221 -0.1707 N 0 0 0 0 0 0 2.7335 -6.2564 -0.0429 C 0 0 0 0 0 0 3.1279 -6.7090 1.2309 C 0 0 0 0 0 0 3.6590 -8.0029 1.3930 C 0 0 0 0 0 0 3.8231 -8.8677 0.2847 C 0 0 0 0 0 0 3.4447 -8.3938 -0.9939 C 0 0 0 0 0 0 2.9155 -7.1000 -1.1597 C 0 0 0 0 0 0 4.3349 -10.1161 0.4429 N 0 0 0 0 0 0 4.2168 -11.1533 -0.5797 C 0 0 0 0 0 0 5.0242 -10.5461 1.6571 C 0 0 0 0 0 0 1.7753 3.8235 0.2210 H 0 0 0 0 0 0 3.3672 3.3146 -0.3417 H 0 0 0 0 0 0 2.1525 3.8589 -1.5059 H 0 0 0 0 0 0 -0.2274 2.3608 -0.1126 H 0 0 0 0 0 0 -1.0658 0.0459 -0.3776 H 0 0 0 0 0 0 2.8550 -1.2082 -1.7026 H 0 0 0 0 0 0 3.6854 1.0958 -1.4247 H 0 0 0 0 0 0 2.0234 -2.6899 -0.4130 H 0 0 0 0 0 0 2.7910 -4.2539 0.3628 H 0 0 0 0 0 0 3.0128 -6.0766 2.0984 H 0 0 0 0 0 0 3.9266 -8.3214 2.3883 H 0 0 0 0 0 0 3.5629 -9.0086 -1.8725 H 0 0 0 0 0 0 2.6457 -6.7653 -2.1508 H 0 0 0 0 0 0 4.9391 -10.9852 -1.3794 H 0 0 0 0 0 0 4.3898 -12.1508 -0.1739 H 0 0 0 0 0 0 3.2161 -11.1568 -1.0145 H 0 0 0 0 0 0 4.3048 -10.7575 2.4492 H 0 0 0 0 0 0 5.6180 -11.4462 1.4930 H 0 0 0 0 0 0 5.7090 -9.7736 2.0094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 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 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00174128 > 15.5053 > 6.27131e-05 > 1 > ZINC00174128-75 $$$$ ZINC00180520 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.7914 4.1279 4.1747 C 0 0 0 0 0 0 2.6829 5.2227 3.1267 C 0 0 0 0 0 0 3.0316 6.5451 3.4740 C 0 0 0 0 0 0 2.9292 7.5807 2.5270 C 0 0 0 0 0 0 2.4797 7.2983 1.2246 C 0 0 0 0 0 0 2.1310 5.9820 0.8692 C 0 0 0 0 0 0 2.2212 4.9358 1.8183 C 0 0 0 0 0 0 1.9124 3.5881 1.4952 N 0 0 0 0 0 0 1.0553 3.1124 0.5755 C 0 0 0 0 0 0 0.3347 3.8099 -0.1358 O 0 0 0 0 0 0 1.0459 1.6573 0.5705 C 0 0 0 0 0 0 2.0782 0.9355 0.0787 C 0 0 0 0 0 0 1.9962 -0.4611 0.0854 N 0 0 0 0 0 0 0.9293 -1.2026 0.4760 C 0 0 0 0 0 0 0.9463 -2.8535 0.4898 S 0 0 0 0 0 0 -0.1872 -0.4770 0.7320 N 0 0 0 0 0 0 -0.1849 0.9426 1.1087 C 0 0 1 0 0 0 -1.0634 1.4051 0.6568 H 0 0 0 0 0 0 -0.2581 1.0805 2.5976 C 0 0 0 0 0 0 -1.2599 1.4153 3.4638 C 0 0 0 0 0 0 -0.6957 1.3600 4.7684 C 0 0 0 0 0 0 0.6100 0.9916 4.6068 C 0 0 0 0 0 0 0.8921 0.8271 3.2860 O 0 0 0 0 0 0 1.7334 0.7418 5.5528 C 0 0 0 0 0 0 3.3755 1.4739 -0.5088 C 0 0 0 0 0 0 3.5015 3.3628 3.8606 H 0 0 0 0 0 0 3.1284 4.5248 5.1325 H 0 0 0 0 0 0 1.8190 3.6603 4.3325 H 0 0 0 0 0 0 3.3776 6.7754 4.4712 H 0 0 0 0 0 0 3.1960 8.5919 2.7991 H 0 0 0 0 0 0 2.4030 8.0905 0.4942 H 0 0 0 0 0 0 1.8006 5.7924 -0.1416 H 0 0 0 0 0 0 2.3157 2.8905 2.1003 H 0 0 0 0 0 0 2.8104 -0.9784 -0.2134 H 0 0 0 0 0 0 -1.0187 -1.0069 0.9475 H 0 0 0 0 0 0 -2.2748 1.6676 3.1923 H 0 0 0 0 0 0 -1.1881 1.5581 5.7098 H 0 0 0 0 0 0 1.7453 -0.3023 5.8658 H 0 0 0 0 0 0 2.6937 0.9649 5.0879 H 0 0 0 0 0 0 1.6367 1.3619 6.4439 H 0 0 0 0 0 0 4.0085 0.6770 -0.9009 H 0 0 0 0 0 0 3.1633 2.1609 -1.3293 H 0 0 0 0 0 0 3.9478 2.0125 0.2471 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 33 1 0 0 0 9 10 2 0 0 0 9 11 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 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00180520 > 17_R_16_19_11_18 > 9.70624 > 0.000102897 > 1 > 17_R_16_19_11_18 > 17_R_16_19_11_18 > ZINC00180520-76 $$$$ ZINC00181474 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.8275 0.7407 -1.6398 C 0 0 0 0 0 0 5.6391 1.6000 -1.1932 C 0 0 0 0 0 0 6.1874 3.1978 -0.5247 S 0 0 0 0 0 0 4.6449 3.9896 -0.1037 C 0 0 0 0 0 0 4.7468 5.2002 0.4070 N 0 0 0 0 0 0 2.9149 7.3578 1.6203 H 0 0 0 0 0 0 3.6068 5.8215 0.7199 C 0 0 0 0 0 0 3.7489 7.0267 1.3347 O 0 0 0 0 0 0 2.3317 5.2459 0.4855 C 0 0 0 0 0 0 2.3727 3.9132 0.0066 C 0 0 0 0 0 0 3.5327 3.3064 -0.3037 N 0 0 0 0 0 0 1.1593 3.0815 -0.1158 C 0 0 0 0 0 0 1.2221 1.6778 -0.2964 C 0 0 0 0 0 0 0.0515 0.8986 -0.3697 C 0 0 0 0 0 0 -1.2068 1.5150 -0.2608 C 0 0 0 0 0 0 -1.2868 2.9077 -0.0836 C 0 0 0 0 0 0 -0.1102 3.6849 -0.0103 C 0 0 0 0 0 0 -0.2253 5.1886 0.1307 C 0 0 0 0 0 0 0.9774 5.9410 0.7945 C 0 0 0 0 0 0 0.7875 5.9749 2.3394 C 0 0 0 0 0 0 -0.3945 6.8359 2.8272 C 0 0 0 0 0 0 -0.3630 8.2485 2.2289 C 0 0 0 0 0 0 -0.3008 8.1970 0.6968 C 0 0 0 0 0 0 0.9262 7.3981 0.2227 C 0 0 0 0 0 0 6.4888 -0.2153 -2.0392 H 0 0 0 0 0 0 7.4036 1.2427 -2.4175 H 0 0 0 0 0 0 7.4984 0.5357 -0.8052 H 0 0 0 0 0 0 5.0634 1.0765 -0.4291 H 0 0 0 0 0 0 4.9684 1.7805 -2.0340 H 0 0 0 0 0 0 2.1818 1.1877 -0.3726 H 0 0 0 0 0 0 0.1222 -0.1708 -0.5066 H 0 0 0 0 0 0 -2.1081 0.9216 -0.3177 H 0 0 0 0 0 0 -2.2573 3.3774 -0.0123 H 0 0 0 0 0 0 -0.3313 5.5267 -0.9011 H 0 0 0 0 0 0 -1.1750 5.4376 0.6010 H 0 0 0 0 0 0 0.6736 4.9575 2.7183 H 0 0 0 0 0 0 1.6850 6.3604 2.8219 H 0 0 0 0 0 0 -0.3708 6.9004 3.9159 H 0 0 0 0 0 0 -1.3429 6.3557 2.5877 H 0 0 0 0 0 0 0.4983 8.7948 2.6162 H 0 0 0 0 0 0 -1.2455 8.8056 2.5471 H 0 0 0 0 0 0 -0.2526 9.2116 0.2988 H 0 0 0 0 0 0 -1.2202 7.7664 0.2992 H 0 0 0 0 0 0 1.7809 8.0029 0.5024 H 0 0 0 0 0 0 0.9538 7.3788 -0.8682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC00181474 > -63.7968 > 4.61056e-05 > 1 > ZINC00181474-77 $$$$ ZINC00181573 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.2265 3.8996 -1.0225 C 0 0 0 0 0 0 -2.5359 3.8549 0.3547 C 0 0 0 0 0 0 -3.5189 3.2039 1.3519 C 0 0 0 0 0 0 -2.2632 5.2931 0.8378 C 0 0 0 0 0 0 -1.2045 3.0904 0.2381 C 0 0 0 0 0 0 -0.9410 1.9097 0.9765 C 0 0 0 0 0 0 0.2900 1.2370 0.8470 C 0 0 0 0 0 0 1.2848 1.7362 -0.0169 C 0 0 0 0 0 0 1.0294 2.9003 -0.7694 C 0 0 0 0 0 0 -0.2015 3.5710 -0.6370 C 0 0 0 0 0 0 2.5812 1.0108 -0.1544 C 0 0 0 0 0 0 2.6471 -0.2558 -0.4015 N 0 0 0 0 0 0 3.9709 -0.5014 -0.4734 N 0 0 0 0 0 0 4.3168 -1.4276 -0.6780 H 0 0 0 0 0 0 4.7613 0.5615 -0.2684 C 0 0 0 0 0 0 6.4248 0.5410 -0.3132 S 0 0 0 0 0 0 3.8633 1.5439 -0.0271 N 0 0 0 0 0 0 4.1172 2.9385 0.4008 C 0 0 0 0 0 0 4.7978 3.7966 -0.6870 C 0 0 0 0 0 0 4.8853 5.2642 -0.2385 C 0 0 0 0 0 0 5.6084 5.3908 1.1138 C 0 0 0 0 0 0 4.9393 4.5240 2.1948 C 0 0 0 0 0 0 4.8536 3.0539 1.7537 C 0 0 0 0 0 0 -3.4148 2.8936 -1.3997 H 0 0 0 0 0 0 -4.1862 4.4149 -0.9711 H 0 0 0 0 0 0 -2.6256 4.4193 -1.7685 H 0 0 0 0 0 0 -3.1040 3.1646 2.3598 H 0 0 0 0 0 0 -4.4503 3.7676 1.4147 H 0 0 0 0 0 0 -3.7832 2.1887 1.0533 H 0 0 0 0 0 0 -1.6369 5.8504 0.1414 H 0 0 0 0 0 0 -3.1892 5.8571 0.9546 H 0 0 0 0 0 0 -1.7558 5.2931 1.8033 H 0 0 0 0 0 0 -1.6695 1.4924 1.6540 H 0 0 0 0 0 0 0.4703 0.3359 1.4161 H 0 0 0 0 0 0 1.7768 3.2835 -1.4493 H 0 0 0 0 0 0 -0.3700 4.4639 -1.2204 H 0 0 0 0 0 0 3.1514 3.4053 0.5840 H 0 0 0 0 0 0 5.8026 3.4303 -0.8977 H 0 0 0 0 0 0 4.2438 3.7321 -1.6239 H 0 0 0 0 0 0 3.8819 5.6844 -0.1583 H 0 0 0 0 0 0 5.4065 5.8525 -0.9946 H 0 0 0 0 0 0 5.6247 6.4342 1.4310 H 0 0 0 0 0 0 6.6506 5.0886 0.9989 H 0 0 0 0 0 0 3.9385 4.9045 2.4030 H 0 0 0 0 0 0 5.4975 4.5986 3.1288 H 0 0 0 0 0 0 4.3350 2.4718 2.5165 H 0 0 0 0 0 0 5.8633 2.6500 1.6890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 M END > ZINC00181573 > 36.1128 > 0.000132086 > 1 > ZINC00181573-78 $$$$ ZINC00181856 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 10.0190 3.1197 3.7077 C 0 0 0 0 0 0 8.8706 3.2259 2.7259 C 0 0 0 0 0 0 7.6476 2.5803 2.9939 C 0 0 0 0 0 0 6.5810 2.6783 2.0791 C 0 0 0 0 0 0 6.7192 3.4207 0.8836 C 0 0 0 0 0 0 7.9516 4.0620 0.6235 C 0 0 0 0 0 0 9.0201 3.9662 1.5367 C 0 0 0 0 0 0 5.6087 3.5194 -0.0769 C 0 0 0 0 0 0 5.6262 4.0321 -1.3530 C 0 0 0 0 0 0 4.0742 3.9467 -2.1397 S 0 0 0 0 0 0 3.4173 3.1982 -0.6919 C 0 0 0 0 0 0 4.3329 3.0554 0.2722 N 0 0 0 0 0 0 2.0151 2.7959 -0.5810 C 0 0 0 0 0 0 1.5389 1.6751 0.0179 C 0 0 0 0 0 0 0.0470 1.3914 0.1810 C 0 0 0 0 0 0 -0.3381 0.0296 -0.4175 C 0 0 0 0 0 0 0.5039 -1.1111 0.1800 C 0 0 2 0 0 0 2.0027 -0.8172 -0.0070 C 0 0 0 0 0 0 2.4037 0.5468 0.5793 C 0 0 0 0 0 0 0.1185 -2.4687 -0.4232 C 0 0 0 0 0 0 1.1388 3.8055 -1.0791 C 0 0 0 0 0 0 0.4154 4.6075 -1.4990 N 0 0 0 0 0 0 10.6358 2.2520 3.4724 H 0 0 0 0 0 0 10.6479 4.0096 3.6700 H 0 0 0 0 0 0 9.6500 3.0128 4.7282 H 0 0 0 0 0 0 7.5197 2.0067 3.9005 H 0 0 0 0 0 0 5.6510 2.1755 2.3015 H 0 0 0 0 0 0 8.0887 4.6391 -0.2776 H 0 0 0 0 0 0 9.9540 4.4644 1.3195 H 0 0 0 0 0 0 6.4641 4.4542 -1.8848 H 0 0 0 0 0 0 -0.5743 2.1683 -0.2643 H 0 0 0 0 0 0 -0.1834 1.3978 1.2473 H 0 0 0 0 0 0 -1.3982 -0.1579 -0.2409 H 0 0 0 0 0 0 -0.2086 0.0592 -1.5006 H 0 0 0 0 0 0 0.2999 -1.1571 1.2513 H 0 0 0 0 0 0 2.5977 -1.6019 0.4622 H 0 0 0 0 0 0 2.2525 -0.8390 -1.0689 H 0 0 0 0 0 0 2.2882 0.5332 1.6638 H 0 0 0 0 0 0 3.4633 0.6985 0.3860 H 0 0 0 0 0 0 0.2978 -2.4928 -1.4986 H 0 0 0 0 0 0 0.6946 -3.2773 0.0278 H 0 0 0 0 0 0 -0.9369 -2.6874 -0.2576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 3 0 0 0 M END > ZINC00181856 > 19.592 > 6.46805e-05 > 1 > 17_R_18_16_20_35 > 17_R_18_16_20_35 > ZINC00181856-79 $$$$ ZINC00186963 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.5473 3.7013 8.0640 C 0 0 0 0 0 0 -2.5194 2.1922 8.2610 C 0 0 0 0 0 0 -2.2706 1.6972 9.5602 C 0 0 0 0 0 0 -2.2229 0.3133 9.8054 C 0 0 0 0 0 0 -2.4285 -0.5920 8.7509 C 0 0 0 0 0 0 -2.6799 -0.1107 7.4529 C 0 0 0 0 0 0 -2.7232 1.2798 7.1859 C 0 0 0 0 0 0 -3.0081 1.7421 5.7791 C 0 0 0 0 0 0 -3.7580 2.6920 5.5579 O 0 0 0 0 0 0 -2.3259 1.0631 4.8422 N 0 0 0 0 0 0 -2.3575 1.1595 3.4838 C 0 0 0 0 0 0 -1.5175 0.4931 2.6070 C 0 0 0 0 0 0 -1.8333 0.7370 1.2216 C 0 0 0 0 0 0 -2.8722 1.6184 1.0705 C 0 0 0 0 0 0 -3.4995 2.1515 2.5963 S 0 0 0 0 0 0 -3.4546 2.0825 -0.2242 C 0 0 0 0 0 0 -2.5543 1.7266 -1.4191 C 0 0 0 0 0 0 -1.9771 0.3055 -1.2828 C 0 0 0 0 0 0 -1.1566 0.1337 0.0122 C 0 0 0 0 0 0 -0.4265 -0.4157 3.0901 C 0 0 0 0 0 0 -0.5440 -1.1150 4.0966 O 0 0 0 0 0 0 0.7188 -0.3397 2.4040 N 0 0 0 0 0 0 1.9185 -1.0944 2.7372 C 0 0 0 0 0 0 -3.5640 4.0370 7.8565 H 0 0 0 0 0 0 -2.1966 4.2286 8.9512 H 0 0 0 0 0 0 -1.9097 3.9983 7.2308 H 0 0 0 0 0 0 -2.1146 2.3810 10.3821 H 0 0 0 0 0 0 -2.0330 -0.0527 10.8040 H 0 0 0 0 0 0 -2.3998 -1.6559 8.9375 H 0 0 0 0 0 0 -2.8519 -0.8252 6.6599 H 0 0 0 0 0 0 -1.7108 0.3486 5.2095 H 0 0 0 0 0 0 -3.6327 3.1582 -0.1949 H 0 0 0 0 0 0 -4.4309 1.6140 -0.3543 H 0 0 0 0 0 0 -1.7260 2.4349 -1.4640 H 0 0 0 0 0 0 -3.1058 1.8381 -2.3533 H 0 0 0 0 0 0 -1.3681 0.0512 -2.1509 H 0 0 0 0 0 0 -2.8068 -0.4031 -1.2730 H 0 0 0 0 0 0 -0.9596 -0.9278 0.1679 H 0 0 0 0 0 0 -0.1865 0.6093 -0.1328 H 0 0 0 0 0 0 0.7539 0.3113 1.6355 H 0 0 0 0 0 0 2.7164 -0.8757 2.0277 H 0 0 0 0 0 0 2.2697 -0.8378 3.7381 H 0 0 0 0 0 0 1.7199 -2.1671 2.7108 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 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 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 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00186963 > 20.6229 > 9.12672e-05 > 1 > ZINC00186963-80 $$$$ ZINC00198578 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.8701 2.8478 5.2337 C 0 0 0 0 0 0 -3.8873 3.0454 3.8396 C 0 0 0 0 0 0 -2.8441 2.5679 3.0194 C 0 0 0 0 0 0 -1.7530 1.8742 3.6377 C 0 0 0 0 0 0 -1.7445 1.6766 5.0385 C 0 0 0 0 0 0 -2.7986 2.1623 5.8310 C 0 0 0 0 0 0 -2.7712 1.8740 7.8274 Br 0 0 0 0 0 0 -0.6968 1.3951 2.8217 C 0 0 0 0 0 0 -0.8090 1.6345 1.4465 C 0 0 0 0 0 0 -1.9098 2.3101 0.9422 C 0 0 0 0 0 0 -2.9172 2.7862 1.6882 N 0 0 0 0 0 0 -1.8327 2.4466 -0.3914 N 0 0 0 0 0 0 -0.5859 1.8576 -0.8897 C 0 0 0 0 0 0 0.1372 1.2659 0.3400 C 0 0 0 0 0 0 -2.6885 3.2885 -1.2235 C 0 0 0 0 0 0 -2.8374 2.7492 -2.6618 C 0 0 0 0 0 0 -3.7722 3.6414 -3.4940 C 0 0 0 0 0 0 -3.2824 5.0986 -3.5080 C 0 0 0 0 0 0 -3.1219 5.6424 -2.0790 C 0 0 0 0 0 0 -2.1955 4.7485 -1.2387 C 0 0 0 0 0 0 0.3764 0.7422 3.3108 N 0 0 0 0 0 0 -4.6773 3.2186 5.8483 H 0 0 0 0 0 0 -4.7101 3.5691 3.3778 H 0 0 0 0 0 0 -0.9380 1.1485 5.5198 H 0 0 0 0 0 0 0.0248 2.6216 -1.3721 H 0 0 0 0 0 0 -0.8000 1.0801 -1.6239 H 0 0 0 0 0 0 0.2427 0.1829 0.2711 H 0 0 0 0 0 0 1.1161 1.7190 0.4971 H 0 0 0 0 0 0 -3.6813 3.2770 -0.7698 H 0 0 0 0 0 0 -1.8659 2.7014 -3.1546 H 0 0 0 0 0 0 -3.2278 1.7311 -2.6382 H 0 0 0 0 0 0 -4.7809 3.5973 -3.0808 H 0 0 0 0 0 0 -3.8395 3.2606 -4.5135 H 0 0 0 0 0 0 -3.9819 5.7214 -4.0670 H 0 0 0 0 0 0 -2.3280 5.1599 -4.0329 H 0 0 0 0 0 0 -4.0996 5.7024 -1.5987 H 0 0 0 0 0 0 -2.7303 6.6596 -2.1081 H 0 0 0 0 0 0 -2.1461 5.1340 -0.2194 H 0 0 0 0 0 0 -1.1817 4.7966 -1.6374 H 0 0 0 0 0 0 0.5699 0.7316 4.3005 H 0 0 0 0 0 0 1.1609 0.5421 2.7090 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 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00198578 > -12.6861 > 4.86534e-05 > 1 > ZINC00198578-81 $$$$ ZINC00205137 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -8.9747 -0.7908 4.4745 C 0 0 0 0 0 0 -7.6626 -0.6085 5.1755 C 0 0 0 0 0 0 -7.4528 -0.6245 6.5322 C 0 0 0 0 0 0 -6.1014 -0.4148 6.8019 N 0 0 0 0 0 0 -5.4131 -0.2739 5.6041 C 0 0 0 0 0 0 -6.3825 -0.3884 4.5669 C 0 0 0 0 0 0 -5.9268 -0.2741 3.2329 C 0 0 0 0 0 0 -4.5669 -0.0465 2.9272 C 0 0 0 0 0 0 -3.6260 0.0430 3.9791 C 0 0 0 0 0 0 -4.0500 -0.0641 5.3177 C 0 0 0 0 0 0 -4.1423 0.0510 1.4901 C 0 0 0 0 0 0 -4.7426 -0.5548 0.6055 O 0 0 0 0 0 0 -3.1316 0.8892 1.2480 N 0 0 0 0 0 0 -2.5952 1.1664 -0.0736 C 0 0 0 0 0 0 -1.2572 1.8252 0.0140 C 0 0 0 0 0 0 -0.1652 1.4168 0.7382 C 0 0 0 0 0 0 0.9563 2.2865 0.6011 C 0 0 0 0 0 0 0.7038 3.3485 -0.2267 C 0 0 0 0 0 0 -0.9191 3.2990 -0.8576 S 0 0 0 0 0 0 -5.5097 -0.3641 8.1279 C 0 0 0 0 0 0 -8.4567 -0.8272 7.6233 C 0 0 0 0 0 0 -9.3708 -1.7932 4.6371 H 0 0 0 0 0 0 -9.7159 -0.0765 4.8331 H 0 0 0 0 0 0 -8.8782 -0.6478 3.3983 H 0 0 0 0 0 0 -6.6375 -0.3669 2.4246 H 0 0 0 0 0 0 -2.5750 0.1810 3.7680 H 0 0 0 0 0 0 -3.3322 0.0032 6.1199 H 0 0 0 0 0 0 -2.7521 1.4036 2.0252 H 0 0 0 0 0 0 -3.2995 1.7998 -0.6152 H 0 0 0 0 0 0 -2.5072 0.2392 -0.6433 H 0 0 0 0 0 0 -0.1330 0.5283 1.3525 H 0 0 0 0 0 0 1.8943 2.1032 1.1057 H 0 0 0 0 0 0 1.3672 4.1540 -0.5088 H 0 0 0 0 0 0 -5.3951 -1.3764 8.5156 H 0 0 0 0 0 0 -4.5322 0.1160 8.0947 H 0 0 0 0 0 0 -6.1462 0.2093 8.8018 H 0 0 0 0 0 0 -8.1244 -1.5941 8.3230 H 0 0 0 0 0 0 -8.6156 0.0967 8.1793 H 0 0 0 0 0 0 -9.4196 -1.1440 7.2233 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 3 21 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 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 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00205137 > -10.8218 > 5.8012e-05 > 1 > ZINC00205137-82 $$$$ ZINC00210070 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.1032 3.7608 1.2469 C 0 0 0 0 0 0 0.6639 2.4355 1.2761 C 0 0 0 0 0 0 -0.1824 1.3935 0.8184 O 0 0 0 0 0 0 0.2921 0.1432 0.7647 C 0 0 0 0 0 0 1.4337 -0.1790 1.0900 O 0 0 0 0 0 0 -0.7249 -0.6692 0.2921 N 0 0 0 0 0 0 -0.7377 -2.0812 0.0819 C 0 0 0 0 0 0 0.4378 -2.8609 0.0592 C 0 0 0 0 0 0 0.3480 -4.2424 -0.1742 C 0 0 0 0 0 0 -0.8214 -4.8713 -0.3824 N 0 0 0 0 0 0 -1.9577 -4.1521 -0.3733 C 0 0 0 0 0 0 -1.9703 -2.7452 -0.1458 C 0 0 0 0 0 0 -3.2023 -2.0458 -0.1457 C 0 0 0 0 0 0 -4.4093 -2.7295 -0.3724 C 0 0 0 0 0 0 -4.4008 -4.1157 -0.5998 C 0 0 0 0 0 0 -3.1798 -4.8158 -0.5982 C 0 0 0 0 0 0 -6.1533 -1.7157 -0.3690 Br 0 0 0 0 0 0 1.5586 -5.1205 -0.2065 C 0 0 0 0 0 0 2.8134 -4.6924 -0.9347 C 0 0 0 0 0 0 1.9688 -5.8157 -1.4839 C 0 0 0 0 0 0 0.5263 4.5798 1.5948 H 0 0 0 0 0 0 -0.4346 4.0000 0.2362 H 0 0 0 0 0 0 -0.9829 3.7191 1.8895 H 0 0 0 0 0 0 1.0024 2.2186 2.2905 H 0 0 0 0 0 0 1.5493 2.4986 0.6416 H 0 0 0 0 0 0 -1.5814 -0.1709 0.1208 H 0 0 0 0 0 0 1.4141 -2.4249 0.2163 H 0 0 0 0 0 0 -3.2518 -0.9843 0.0308 H 0 0 0 0 0 0 -5.3307 -4.6372 -0.7733 H 0 0 0 0 0 0 -3.1648 -5.8807 -0.7706 H 0 0 0 0 0 0 1.6727 -5.6655 0.7285 H 0 0 0 0 0 0 2.7947 -3.7468 -1.4732 H 0 0 0 0 0 0 3.7711 -4.9638 -0.4962 H 0 0 0 0 0 0 2.3680 -6.8242 -1.4032 H 0 0 0 0 0 0 1.3747 -5.6153 -2.3735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00210070 > -30.2599 > 8.58402e-05 > 1 > ZINC00210070-83 $$$$ ZINC00214971 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.3551 1.6037 -0.3024 C 0 0 0 0 0 0 -0.1190 1.1754 -0.2530 C 0 0 0 0 0 0 -0.9010 1.6863 -1.4723 C 0 0 0 0 0 0 -0.7791 1.6009 1.0512 C 0 0 0 0 0 0 -0.9048 2.9669 1.3819 C 0 0 0 0 0 0 -1.5141 3.3542 2.5904 C 0 0 0 0 0 0 -2.0109 2.3800 3.4854 C 0 0 0 0 0 0 -1.8814 1.0152 3.1538 C 0 0 0 0 0 0 -1.2702 0.6276 1.9461 C 0 0 0 0 0 0 -2.6679 2.7754 4.8058 C 0 0 1 0 0 0 -3.2497 1.9279 5.1708 H 0 0 0 0 0 0 -1.6377 3.1207 5.8736 C 0 0 0 0 0 0 -1.4827 4.3960 6.2745 C 0 0 0 0 0 0 -0.4602 4.8722 7.2961 C 0 0 0 0 0 0 0.7131 3.8738 7.4567 C 0 0 0 0 0 0 0.1557 2.4335 7.6016 C 0 0 0 0 0 0 -0.8483 2.0396 6.5089 C 0 0 0 0 0 0 -0.9978 0.8459 6.2511 O 0 0 0 0 0 0 1.6646 3.9737 6.2421 C 0 0 0 0 0 0 1.5132 4.2303 8.7235 C 0 0 0 0 0 0 -2.2955 5.3929 5.7295 N 0 0 0 0 0 0 -3.3529 5.1947 4.9022 C 0 0 0 0 0 0 -4.2990 6.4335 4.3601 S 0 0 0 0 0 0 -3.6127 3.8914 4.6195 N 0 0 0 0 0 0 1.4618 2.6882 -0.2761 H 0 0 0 0 0 0 1.9066 1.1958 0.5454 H 0 0 0 0 0 0 1.8382 1.2459 -1.2119 H 0 0 0 0 0 0 -0.1380 0.0852 -0.2939 H 0 0 0 0 0 0 -0.4572 1.3295 -2.4019 H 0 0 0 0 0 0 -1.9338 1.3372 -1.4455 H 0 0 0 0 0 0 -0.9211 2.7755 -1.5123 H 0 0 0 0 0 0 -0.5328 3.7255 0.7089 H 0 0 0 0 0 0 -1.5928 4.4060 2.8218 H 0 0 0 0 0 0 -2.2410 0.2550 3.8330 H 0 0 0 0 0 0 -1.1784 -0.4236 1.7146 H 0 0 0 0 0 0 -0.0927 5.8659 7.0337 H 0 0 0 0 0 0 -0.9854 4.9785 8.2469 H 0 0 0 0 0 0 0.9710 1.7095 7.6024 H 0 0 0 0 0 0 -0.3537 2.3256 8.5593 H 0 0 0 0 0 0 2.0934 4.9728 6.1539 H 0 0 0 0 0 0 2.4958 3.2728 6.3314 H 0 0 0 0 0 0 1.1636 3.7577 5.2976 H 0 0 0 0 0 0 0.8943 4.1734 9.6199 H 0 0 0 0 0 0 2.3548 3.5511 8.8672 H 0 0 0 0 0 0 1.9166 5.2425 8.6701 H 0 0 0 0 0 0 -2.1119 6.3484 6.0003 H 0 0 0 0 0 0 -4.4218 3.7123 4.0422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 24 1 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 21 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 M END > ZINC00214971 > 10_S_24_12_7_11 > 19.1464 > 8.40565e-05 > 1 > 10_S_24_12_7_11 > 10_S_24_12_7_11 > ZINC00214971-84 $$$$ ZINC00214973 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.4716 1.2584 1.2721 C 0 0 0 0 0 0 -2.7155 1.0391 -0.0467 C 0 0 0 0 0 0 -3.5670 1.4326 -1.2628 C 0 0 0 0 0 0 -1.3752 1.7614 -0.0472 C 0 0 0 0 0 0 -0.1752 1.0258 -0.1374 C 0 0 0 0 0 0 1.0671 1.6884 -0.1393 C 0 0 0 0 0 0 1.1291 3.0949 -0.0509 C 0 0 0 0 0 0 -0.0736 3.8306 0.0444 C 0 0 0 0 0 0 -1.3160 3.1683 0.0442 C 0 0 0 0 0 0 2.4887 3.7897 -0.0469 C 0 0 2 0 0 0 3.2235 3.1103 -0.4814 H 0 0 0 0 0 0 2.9555 4.1281 1.3632 C 0 0 0 0 0 0 3.0131 5.4104 1.7684 C 0 0 0 0 0 0 3.4666 5.8785 3.1454 C 0 0 0 0 0 0 4.3327 4.8247 3.8814 C 0 0 0 0 0 0 3.6977 3.4185 3.7229 C 0 0 0 0 0 0 3.4104 3.0453 2.2636 C 0 0 0 0 0 0 3.5808 1.8817 1.9016 O 0 0 0 0 0 0 5.7730 4.8435 3.3205 C 0 0 0 0 0 0 4.3978 5.1769 5.3794 C 0 0 0 0 0 0 2.6674 6.4289 0.8769 N 0 0 0 0 0 0 2.3827 6.2735 -0.4408 C 0 0 0 0 0 0 2.0394 7.5491 -1.4298 S 0 0 0 0 0 0 2.4776 4.9961 -0.8936 N 0 0 0 0 0 0 -3.7203 2.3086 1.4253 H 0 0 0 0 0 0 -4.4030 0.6921 1.2900 H 0 0 0 0 0 0 -2.8719 0.9323 2.1225 H 0 0 0 0 0 0 -2.5157 -0.0305 -0.1279 H 0 0 0 0 0 0 -4.4999 0.8691 -1.2888 H 0 0 0 0 0 0 -3.8215 2.4926 -1.2523 H 0 0 0 0 0 0 -3.0341 1.2296 -2.1923 H 0 0 0 0 0 0 -0.1985 -0.0523 -0.2031 H 0 0 0 0 0 0 1.9768 1.1075 -0.1994 H 0 0 0 0 0 0 -0.0563 4.9078 0.1199 H 0 0 0 0 0 0 -2.2252 3.7470 0.1152 H 0 0 0 0 0 0 3.9915 6.8327 3.0724 H 0 0 0 0 0 0 2.5602 6.0713 3.7221 H 0 0 0 0 0 0 4.3440 2.6566 4.1597 H 0 0 0 0 0 0 2.7518 3.3703 4.2626 H 0 0 0 0 0 0 6.2481 5.8129 3.4770 H 0 0 0 0 0 0 6.3985 4.0952 3.8093 H 0 0 0 0 0 0 5.8068 4.6422 2.2492 H 0 0 0 0 0 0 3.4077 5.1727 5.8373 H 0 0 0 0 0 0 5.0120 4.4629 5.9301 H 0 0 0 0 0 0 4.8264 6.1672 5.5394 H 0 0 0 0 0 0 2.6657 7.3768 1.2257 H 0 0 0 0 0 0 2.3165 4.8587 -1.8810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 24 1 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 21 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 M END > ZINC00214973 > 10_R_24_12_7_11 > 19.0372 > 4.65199e-05 > 1 > 10_R_24_12_7_11 > 10_R_24_12_7_11 > ZINC00214973-85 $$$$ ZINC00214991 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.8779 4.4142 -1.7237 C 0 0 0 0 0 0 2.4990 4.1083 -0.2709 C 0 0 0 0 0 0 1.2373 3.2728 -0.1782 C 0 0 0 0 0 0 1.3178 1.8658 -0.1682 C 0 0 0 0 0 0 0.1454 1.0905 -0.0872 C 0 0 0 0 0 0 -1.1199 1.7107 -0.0169 C 0 0 0 0 0 0 -1.1953 3.1223 -0.0243 C 0 0 0 0 0 0 -0.0235 3.8984 -0.1073 C 0 0 0 0 0 0 -2.3766 0.8485 0.0783 C 0 0 1 0 0 0 -2.1299 -0.1611 -0.2533 H 0 0 0 0 0 0 -2.8938 0.7496 1.5078 C 0 0 0 0 0 0 -4.0362 1.3696 1.8566 C 0 0 0 0 0 0 -4.6307 1.3824 3.2574 C 0 0 0 0 0 0 -3.5732 1.0636 4.3434 C 0 0 0 0 0 0 -2.7436 -0.1751 3.9155 C 0 0 0 0 0 0 -2.1654 -0.0796 2.4964 C 0 0 0 0 0 0 -1.1627 -0.7388 2.2249 O 0 0 0 0 0 0 -2.6554 2.2879 4.5654 C 0 0 0 0 0 0 -4.2876 0.7525 5.6719 C 0 0 0 0 0 0 -4.7594 2.0749 0.8916 N 0 0 0 0 0 0 -4.4971 2.1002 -0.4396 C 0 0 0 0 0 0 -5.4501 2.9109 -1.5158 S 0 0 0 0 0 0 -3.4343 1.3444 -0.8207 N 0 0 0 0 0 0 3.7862 5.0149 -1.7724 H 0 0 0 0 0 0 3.0539 3.4960 -2.2849 H 0 0 0 0 0 0 2.0845 4.9663 -2.2283 H 0 0 0 0 0 0 2.3561 5.0384 0.2807 H 0 0 0 0 0 0 3.3163 3.5825 0.2245 H 0 0 0 0 0 0 2.2789 1.3750 -0.2212 H 0 0 0 0 0 0 0.2237 0.0125 -0.0686 H 0 0 0 0 0 0 -2.1503 3.6232 0.0341 H 0 0 0 0 0 0 -0.0969 4.9763 -0.1181 H 0 0 0 0 0 0 -5.1175 2.3387 3.4568 H 0 0 0 0 0 0 -5.4171 0.6258 3.2768 H 0 0 0 0 0 0 -1.9238 -0.3427 4.6146 H 0 0 0 0 0 0 -3.3654 -1.0698 3.9489 H 0 0 0 0 0 0 -3.2239 3.1547 4.9052 H 0 0 0 0 0 0 -1.8974 2.0826 5.3226 H 0 0 0 0 0 0 -2.1291 2.5879 3.6584 H 0 0 0 0 0 0 -4.9502 -0.1092 5.5806 H 0 0 0 0 0 0 -3.5731 0.5291 6.4655 H 0 0 0 0 0 0 -4.8939 1.5953 6.0068 H 0 0 0 0 0 0 -5.5766 2.5841 1.1967 H 0 0 0 0 0 0 -3.2439 1.3090 -1.8119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 44 1 0 0 0 M END > ZINC00214991 > 9_S_23_11_6_10 > 20.9406 > 0.000133716 > 1 > 9_S_23_11_6_10 > 9_S_23_11_6_10 > ZINC00214991-86 $$$$ ZINC00214994 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.1696 0.6840 1.4109 C 0 0 0 0 0 0 -2.7318 1.0510 -0.0109 C 0 0 0 0 0 0 -1.3953 1.7667 -0.0254 C 0 0 0 0 0 0 -0.1981 1.0302 -0.1272 C 0 0 0 0 0 0 1.0429 1.6951 -0.1373 C 0 0 0 0 0 0 1.1027 3.1017 -0.0440 C 0 0 0 0 0 0 -0.1007 3.8355 0.0653 C 0 0 0 0 0 0 -1.3422 3.1715 0.0732 C 0 0 0 0 0 0 2.4612 3.7988 -0.0483 C 0 0 2 0 0 0 3.1932 3.1230 -0.4928 H 0 0 0 0 0 0 2.9399 4.1306 1.3595 C 0 0 0 0 0 0 2.9988 5.4108 1.7710 C 0 0 0 0 0 0 3.4637 5.8724 3.1464 C 0 0 0 0 0 0 4.3383 4.8164 3.8690 C 0 0 0 0 0 0 3.7046 3.4099 3.7086 C 0 0 0 0 0 0 3.4052 3.0440 2.2499 C 0 0 0 0 0 0 3.5753 1.8827 1.8800 O 0 0 0 0 0 0 5.7735 4.8410 3.2956 C 0 0 0 0 0 0 4.4159 5.1607 5.3683 C 0 0 0 0 0 0 2.6434 6.4334 0.8881 N 0 0 0 0 0 0 2.3479 6.2845 -0.4280 C 0 0 0 0 0 0 1.9942 7.5648 -1.4073 S 0 0 0 0 0 0 2.4408 5.0097 -0.8883 N 0 0 0 0 0 0 -2.4427 0.0256 1.8874 H 0 0 0 0 0 0 -3.2712 1.5741 2.0323 H 0 0 0 0 0 0 -4.1310 0.1702 1.4030 H 0 0 0 0 0 0 -3.4848 1.6849 -0.4810 H 0 0 0 0 0 0 -2.6650 0.1514 -0.6242 H 0 0 0 0 0 0 -0.2260 -0.0479 -0.1934 H 0 0 0 0 0 0 1.9533 1.1160 -0.2063 H 0 0 0 0 0 0 -0.0840 4.9123 0.1464 H 0 0 0 0 0 0 -2.2538 3.7453 0.1577 H 0 0 0 0 0 0 3.9861 6.8280 3.0738 H 0 0 0 0 0 0 2.5621 6.0605 3.7322 H 0 0 0 0 0 0 4.3561 2.6469 4.1357 H 0 0 0 0 0 0 2.7635 3.3569 4.2563 H 0 0 0 0 0 0 6.2481 5.8105 3.4531 H 0 0 0 0 0 0 6.4047 4.0914 3.7748 H 0 0 0 0 0 0 5.7982 4.6456 2.2230 H 0 0 0 0 0 0 3.4299 5.1521 5.8349 H 0 0 0 0 0 0 5.0363 4.4450 5.9097 H 0 0 0 0 0 0 4.8440 6.1510 5.5299 H 0 0 0 0 0 0 2.6431 7.3794 1.2420 H 0 0 0 0 0 0 2.2720 4.8773 -1.8752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 44 1 0 0 0 M END > ZINC00214994 > 9_R_23_11_6_10 > 20.7974 > 9.10154e-05 > 1 > 9_R_23_11_6_10 > 9_R_23_11_6_10 > ZINC00214994-87 $$$$ ZINC00217357 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.3925 -2.3075 0.0818 C 0 0 0 0 0 0 -2.9816 -2.1842 0.0360 O 0 0 0 0 0 0 -2.4313 -0.9604 0.0506 C 0 0 0 0 0 0 -3.0735 0.0896 0.1031 O 0 0 0 0 0 0 -0.9592 -1.0146 -0.0030 C 0 0 0 0 0 0 -0.0787 -2.1622 -0.0620 C 0 0 0 0 0 0 1.2474 -1.8600 -0.1010 N 0 0 0 0 0 0 1.2047 -0.5142 -0.0677 N 0 0 0 0 0 0 -0.0089 0.0219 -0.0108 C 0 0 0 0 0 0 -0.0124 1.3736 0.0213 N 0 0 0 0 0 0 -0.7753 2.0334 0.0381 H 0 0 0 0 0 0 1.3151 1.7336 -0.0217 C 0 0 0 0 0 0 2.0825 0.5054 -0.0746 C 0 0 0 0 0 0 3.4284 0.4788 -0.1021 N 0 0 0 0 0 0 4.2583 -0.7056 0.0183 C 0 0 0 0 0 0 4.3310 -1.2457 1.4465 C 0 0 0 0 0 0 5.6072 -2.0945 1.4760 C 0 0 0 0 0 0 6.4810 -1.6026 0.3099 C 0 0 0 0 0 0 5.7201 -0.4384 -0.3321 C 0 0 0 0 0 0 1.6893 3.1575 -0.0244 C 0 0 0 0 0 0 2.7356 3.6239 -0.8506 C 0 0 0 0 0 0 3.0942 4.9865 -0.8606 C 0 0 0 0 0 0 2.4067 5.9007 -0.0425 C 0 0 0 0 0 0 1.3603 5.4510 0.7826 C 0 0 0 0 0 0 1.0035 4.0878 0.7889 C 0 0 0 0 0 0 2.7499 7.2095 -0.0503 F 0 0 0 0 0 0 -4.7919 -1.8637 0.9947 H 0 0 0 0 0 0 -4.8535 -1.8145 -0.7752 H 0 0 0 0 0 0 -4.6748 -3.3599 0.0624 H 0 0 0 0 0 0 -0.3591 -3.2054 -0.0774 H 0 0 0 0 0 0 3.8918 1.3683 -0.0050 H 0 0 0 0 0 0 3.8757 -1.4868 -0.6421 H 0 0 0 0 0 0 4.4264 -0.4235 2.1570 H 0 0 0 0 0 0 3.4437 -1.8173 1.7218 H 0 0 0 0 0 0 5.3611 -3.1479 1.3357 H 0 0 0 0 0 0 6.1179 -2.0047 2.4354 H 0 0 0 0 0 0 6.6098 -2.4072 -0.4155 H 0 0 0 0 0 0 7.4753 -1.2994 0.6397 H 0 0 0 0 0 0 5.8878 -0.3723 -1.4078 H 0 0 0 0 0 0 6.0545 0.4984 0.1161 H 0 0 0 0 0 0 3.2613 2.9335 -1.4948 H 0 0 0 0 0 0 3.8935 5.3351 -1.4977 H 0 0 0 0 0 0 0.8351 6.1550 1.4109 H 0 0 0 0 0 0 0.2045 3.7541 1.4347 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 2 0 0 0 3 5 1 0 0 0 5 9 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 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00217357 > 55.7969 > 9.34938e-05 > 1 > ZINC00217357-88 $$$$ ZINC00227529 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.2993 -3.1159 4.5745 C 0 0 0 0 0 0 1.7317 -2.2729 3.5203 O 0 0 0 0 0 0 2.8398 -2.5868 2.8266 C 0 0 0 0 0 0 3.5141 -3.5846 3.1019 O 0 0 0 0 0 0 3.1920 -1.6100 1.7759 C 0 0 0 0 0 0 2.2695 -0.7128 1.1056 C 0 0 0 0 0 0 2.9164 0.1305 0.2265 C 0 0 0 0 0 0 4.6188 -0.1894 0.1623 S 0 0 0 0 0 0 4.5017 -1.4760 1.3378 C 0 0 0 0 0 0 5.5714 -2.2220 1.7376 N 0 0 0 0 0 0 6.8886 -2.0391 1.5340 C 0 0 0 0 0 0 7.3884 -1.0959 0.9247 O 0 0 0 0 0 0 7.7477 -3.1124 2.1389 C 0 0 0 0 0 0 7.4954 -3.5605 3.4583 C 0 0 0 0 0 0 8.3044 -4.5531 4.0454 C 0 0 0 0 0 0 9.3774 -5.1038 3.3206 C 0 0 0 0 0 0 9.6394 -4.6598 2.0107 C 0 0 0 0 0 0 8.8329 -3.6681 1.4186 C 0 0 0 0 0 0 9.1042 -3.2850 0.1479 F 0 0 0 0 0 0 2.3729 1.2505 -0.6080 C 0 0 0 0 0 0 1.2910 2.0672 0.1082 C 0 0 0 0 0 0 -0.0943 1.4029 0.0714 C 0 0 0 0 0 0 -0.0760 -0.1322 0.1781 C 0 0 0 0 0 0 0.7687 -0.6862 1.3373 C 0 0 0 0 0 0 0.3885 -2.7161 5.0200 H 0 0 0 0 0 0 1.0864 -4.1206 4.2068 H 0 0 0 0 0 0 2.0588 -3.1840 5.3545 H 0 0 0 0 0 0 5.3406 -3.0456 2.2765 H 0 0 0 0 0 0 6.6862 -3.1348 4.0347 H 0 0 0 0 0 0 8.1057 -4.8875 5.0540 H 0 0 0 0 0 0 10.0016 -5.8638 3.7680 H 0 0 0 0 0 0 10.4611 -5.0795 1.4495 H 0 0 0 0 0 0 3.1926 1.9243 -0.8614 H 0 0 0 0 0 0 2.0058 0.8697 -1.5616 H 0 0 0 0 0 0 1.2093 3.0487 -0.3604 H 0 0 0 0 0 0 1.6000 2.2557 1.1375 H 0 0 0 0 0 0 -0.5943 1.6720 -0.8600 H 0 0 0 0 0 0 -0.7079 1.8231 0.8693 H 0 0 0 0 0 0 -1.1074 -0.4599 0.3140 H 0 0 0 0 0 0 0.2464 -0.5846 -0.7608 H 0 0 0 0 0 0 0.5374 -0.1409 2.2531 H 0 0 0 0 0 0 0.4129 -1.7039 1.4959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 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 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00227529 > 31.5279 > 6.76476e-05 > 1 > ZINC00227529-89 $$$$ ZINC00229651 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.0871 0.2089 -0.2576 C 0 0 0 0 0 0 0.1092 1.7025 0.0629 C 0 0 0 0 0 0 -0.6108 2.1117 1.3033 N 0 0 0 0 0 0 -1.9195 2.5149 1.1517 C 0 0 0 0 0 0 -2.4108 2.6310 0.0261 O 0 0 0 0 0 0 -2.6839 2.8230 2.3844 C 0 0 0 0 0 0 -1.9765 2.9008 3.5321 C 0 0 0 0 0 0 -0.6300 2.5746 3.5534 N 0 0 0 0 0 0 -0.1612 2.5817 4.4465 H 0 0 0 0 0 0 0.0630 2.0761 2.5099 C 0 0 0 0 0 0 1.6087 1.5328 2.8293 S 0 0 0 0 0 0 -2.5492 3.2601 4.8395 C 0 0 0 0 0 0 -1.7448 3.5947 5.9582 C 0 0 0 0 0 0 -2.3340 3.9609 7.1831 C 0 0 0 0 0 0 -3.7337 4.0054 7.3035 C 0 0 0 0 0 0 -4.5393 3.6877 6.1957 C 0 0 0 0 0 0 -3.9500 3.3220 4.9667 C 0 0 0 0 0 0 -4.8489 2.9714 3.7977 C 0 0 0 0 0 0 -4.2294 3.0282 2.3574 C 0 0 0 0 0 0 -4.9629 1.9213 1.5274 C 0 0 0 0 0 0 -6.4628 2.2050 1.3275 C 0 0 0 0 0 0 -6.6683 3.5563 0.6304 C 0 0 0 0 0 0 -6.0196 4.6963 1.4269 C 0 0 0 0 0 0 -4.5297 4.4192 1.7199 C 0 0 0 0 0 0 0.2898 -0.4272 0.5440 H 0 0 0 0 0 0 -1.1397 -0.0307 -0.4123 H 0 0 0 0 0 0 0.4471 -0.0624 -1.1686 H 0 0 0 0 0 0 1.1745 1.9297 0.1037 H 0 0 0 0 0 0 -0.2095 2.2907 -0.7995 H 0 0 0 0 0 0 -0.6672 3.5912 5.8994 H 0 0 0 0 0 0 -1.7116 4.2133 8.0297 H 0 0 0 0 0 0 -4.1892 4.2865 8.2424 H 0 0 0 0 0 0 -5.6149 3.7249 6.2940 H 0 0 0 0 0 0 -5.7606 3.5603 3.8722 H 0 0 0 0 0 0 -5.1646 1.9498 4.0133 H 0 0 0 0 0 0 -4.5564 1.8126 0.5258 H 0 0 0 0 0 0 -4.8298 0.9441 1.9937 H 0 0 0 0 0 0 -6.9941 2.1886 2.2793 H 0 0 0 0 0 0 -6.9061 1.4129 0.7227 H 0 0 0 0 0 0 -7.7330 3.7521 0.4977 H 0 0 0 0 0 0 -6.2356 3.5193 -0.3708 H 0 0 0 0 0 0 -6.5743 4.8641 2.3491 H 0 0 0 0 0 0 -6.1087 5.6266 0.8644 H 0 0 0 0 0 0 -4.1341 5.2109 2.3580 H 0 0 0 0 0 0 -3.9964 4.5150 0.7738 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 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 19 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC00229651 > 41.0216 > 8.71229e-05 > 1 > ZINC00229651-90 $$$$ ZINC00231481 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.0239 -9.8417 1.1780 C 0 0 0 0 0 0 2.5916 -8.4866 0.6577 C 0 0 0 0 0 0 2.8525 -8.1269 -0.6799 C 0 0 0 0 0 0 2.4485 -6.8688 -1.1661 C 0 0 0 0 0 0 1.7636 -5.9656 -0.3216 C 0 0 0 0 0 0 1.5268 -6.3189 1.0231 C 0 0 0 0 0 0 1.9319 -7.5771 1.5090 C 0 0 0 0 0 0 1.3933 -4.6625 -0.7522 N 0 0 0 0 0 0 0.6822 -4.2931 -1.8550 C 0 0 0 0 0 0 -0.0809 -5.3644 -2.8963 S 0 0 0 0 0 0 0.7036 -2.9308 -1.9091 N 0 0 0 0 0 0 0.1477 -2.0418 -2.7635 C 0 0 0 0 0 0 -0.5611 -2.3159 -3.7302 O 0 0 0 0 0 0 0.4716 -0.5571 -2.4487 C 0 0 0 0 0 0 1.9801 -0.3154 -2.7113 C 0 0 0 0 0 0 2.4196 1.1557 -2.5551 C 0 0 2 0 0 0 3.3875 1.2280 -3.0545 H 0 0 0 0 0 0 2.7168 1.5431 -1.0942 C 0 0 0 0 0 0 1.5277 1.7291 -0.1319 C 0 0 0 0 0 0 0.1357 1.2570 -0.5924 C 0 0 2 0 0 0 -0.4927 1.3701 0.2929 H 0 0 0 0 0 0 0.0651 -0.2384 -0.9786 C 0 0 0 0 0 0 -0.4874 2.1777 -1.6584 C 0 0 0 0 0 0 -0.0091 1.8476 -3.0786 C 0 0 0 0 0 0 1.4880 2.1368 -3.2984 C 0 0 0 0 0 0 -0.3240 0.3785 -3.3950 C 0 0 0 0 0 0 4.0415 -9.7896 1.5658 H 0 0 0 0 0 0 2.3666 -10.1802 1.9794 H 0 0 0 0 0 0 2.9961 -10.5890 0.3844 H 0 0 0 0 0 0 3.3622 -8.8126 -1.3412 H 0 0 0 0 0 0 2.6611 -6.6062 -2.1926 H 0 0 0 0 0 0 1.0209 -5.6353 1.6888 H 0 0 0 0 0 0 1.7322 -7.8414 2.5374 H 0 0 0 0 0 0 1.6245 -3.9412 -0.0911 H 0 0 0 0 0 0 1.2443 -2.4683 -1.2027 H 0 0 0 0 0 0 2.5981 -0.9505 -2.0760 H 0 0 0 0 0 0 2.2057 -0.6266 -3.7337 H 0 0 0 0 0 0 3.3936 0.8001 -0.6705 H 0 0 0 0 0 0 3.2957 2.4680 -1.0942 H 0 0 0 0 0 0 1.4594 2.7866 0.1280 H 0 0 0 0 0 0 1.7717 1.2344 0.8092 H 0 0 0 0 0 0 0.6604 -0.8128 -0.2689 H 0 0 0 0 0 0 -0.9654 -0.5688 -0.8315 H 0 0 0 0 0 0 -1.5724 2.0662 -1.6263 H 0 0 0 0 0 0 -0.2953 3.2259 -1.4255 H 0 0 0 0 0 0 -0.5732 2.4752 -3.7703 H 0 0 0 0 0 0 1.6919 2.0597 -4.3675 H 0 0 0 0 0 0 1.7233 3.1674 -3.0292 H 0 0 0 0 0 0 -0.0796 0.1684 -4.4382 H 0 0 0 0 0 0 -1.3965 0.1990 -3.2982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 22 1 0 0 0 14 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC00231481 > 16_R_15_25_18_17 > 20_S_22_23_19_21 > 47.3448 > 6.53773e-05 > 1 > 16_R_15_25_18_17 > 20_S_22_23_19_21 > 16_R_15_25_18_17 > 20_S_22_23_19_21 > ZINC00231481-91 $$$$ ZINC00231484 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.0239 -9.8417 1.1780 C 0 0 0 0 0 0 2.5916 -8.4866 0.6577 C 0 0 0 0 0 0 2.8525 -8.1269 -0.6799 C 0 0 0 0 0 0 2.4485 -6.8688 -1.1661 C 0 0 0 0 0 0 1.7636 -5.9656 -0.3216 C 0 0 0 0 0 0 1.5268 -6.3189 1.0231 C 0 0 0 0 0 0 1.9319 -7.5771 1.5090 C 0 0 0 0 0 0 1.3933 -4.6625 -0.7522 N 0 0 0 0 0 0 0.6822 -4.2931 -1.8550 C 0 0 0 0 0 0 -0.0809 -5.3644 -2.8963 S 0 0 0 0 0 0 0.7036 -2.9308 -1.9091 N 0 0 0 0 0 0 0.1477 -2.0418 -2.7635 C 0 0 0 0 0 0 -0.5611 -2.3159 -3.7302 O 0 0 0 0 0 0 0.4716 -0.5571 -2.4487 C 0 0 0 0 0 0 0.0651 -0.2384 -0.9786 C 0 0 0 0 0 0 0.1357 1.2570 -0.5924 C 0 0 1 0 0 0 -0.4927 1.3701 0.2929 H 0 0 0 0 0 0 1.5277 1.7291 -0.1319 C 0 0 0 0 0 0 2.7168 1.5431 -1.0942 C 0 0 0 0 0 0 2.4196 1.1557 -2.5551 C 0 0 1 0 0 0 3.3875 1.2280 -3.0545 H 0 0 0 0 0 0 1.9801 -0.3154 -2.7113 C 0 0 0 0 0 0 1.4880 2.1368 -3.2984 C 0 0 0 0 0 0 -0.0091 1.8476 -3.0786 C 0 0 0 0 0 0 -0.4874 2.1777 -1.6584 C 0 0 0 0 0 0 -0.3240 0.3785 -3.3950 C 0 0 0 0 0 0 4.0415 -9.7896 1.5658 H 0 0 0 0 0 0 2.3666 -10.1802 1.9794 H 0 0 0 0 0 0 2.9961 -10.5890 0.3844 H 0 0 0 0 0 0 3.3622 -8.8126 -1.3412 H 0 0 0 0 0 0 2.6611 -6.6062 -2.1926 H 0 0 0 0 0 0 1.0209 -5.6353 1.6888 H 0 0 0 0 0 0 1.7322 -7.8414 2.5374 H 0 0 0 0 0 0 1.6245 -3.9412 -0.0911 H 0 0 0 0 0 0 1.2443 -2.4683 -1.2027 H 0 0 0 0 0 0 0.6604 -0.8128 -0.2689 H 0 0 0 0 0 0 -0.9654 -0.5688 -0.8315 H 0 0 0 0 0 0 1.4594 2.7866 0.1280 H 0 0 0 0 0 0 1.7717 1.2344 0.8092 H 0 0 0 0 0 0 3.3936 0.8001 -0.6705 H 0 0 0 0 0 0 3.2957 2.4680 -1.0942 H 0 0 0 0 0 0 2.5981 -0.9505 -2.0760 H 0 0 0 0 0 0 2.2057 -0.6266 -3.7337 H 0 0 0 0 0 0 1.6919 2.0597 -4.3675 H 0 0 0 0 0 0 1.7233 3.1674 -3.0292 H 0 0 0 0 0 0 -0.5732 2.4752 -3.7703 H 0 0 0 0 0 0 -1.5724 2.0662 -1.6263 H 0 0 0 0 0 0 -0.2953 3.2259 -1.4255 H 0 0 0 0 0 0 -0.0796 0.1684 -4.4382 H 0 0 0 0 0 0 -1.3965 0.1990 -3.2982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 22 1 0 0 0 14 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC00231484 > 16_S_15_25_18_17 > 20_R_22_23_19_21 > 47.3448 > 6.79873e-05 > 1 > 16_S_15_25_18_17 > 20_R_22_23_19_21 > 16_S_15_25_18_17 > 20_R_22_23_19_21 > ZINC00231484-92 $$$$ ZINC00233414 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.5038 4.8823 -0.6438 C 0 0 0 0 0 0 2.3172 3.5822 -0.1119 O 0 0 0 0 0 0 1.1726 3.2824 0.5269 C 0 0 0 0 0 0 0.2720 4.1145 0.6762 O 0 0 0 0 0 0 1.0995 1.8896 1.0014 C 0 0 0 0 0 0 2.2319 1.0407 1.2933 C 0 0 0 0 0 0 1.8550 -0.2026 1.7336 C 0 0 0 0 0 0 0.1337 -0.3684 1.8252 S 0 0 0 0 0 0 -0.1156 1.2547 1.2133 C 0 0 0 0 0 0 -1.3589 1.7961 1.0703 N 0 0 0 0 0 0 -2.4629 1.2953 0.4543 C 0 0 0 0 0 0 -2.5404 -0.0918 -0.4815 S 0 0 0 0 0 0 -3.4943 2.1414 0.7163 N 0 0 0 0 0 0 -4.8255 2.1100 0.2210 C 0 0 0 0 0 0 -5.1119 2.0567 -1.1626 C 0 0 0 0 0 0 -6.4462 2.0857 -1.6123 C 0 0 0 0 0 0 -7.5010 2.1865 -0.6851 C 0 0 0 0 0 0 -7.2199 2.2641 0.6925 C 0 0 0 0 0 0 -5.8857 2.2344 1.1434 C 0 0 0 0 0 0 2.7689 -1.3197 2.1172 C 0 0 0 0 0 0 4.2043 -1.0763 1.6259 C 0 0 0 0 0 0 4.6324 0.3823 1.8652 C 0 0 0 0 0 0 3.6982 1.3891 1.1617 C 0 0 0 0 0 0 1.7391 5.1112 -1.3873 H 0 0 0 0 0 0 2.4600 5.6352 0.1443 H 0 0 0 0 0 0 3.4788 4.9499 -1.1261 H 0 0 0 0 0 0 -1.4075 2.7689 1.3349 H 0 0 0 0 0 0 -3.3367 2.8217 1.4408 H 0 0 0 0 0 0 -4.3112 1.9875 -1.8851 H 0 0 0 0 0 0 -6.6578 2.0301 -2.6702 H 0 0 0 0 0 0 -8.5245 2.2062 -1.0312 H 0 0 0 0 0 0 -8.0285 2.3450 1.4042 H 0 0 0 0 0 0 -5.6846 2.2943 2.2030 H 0 0 0 0 0 0 2.7675 -1.4162 3.2034 H 0 0 0 0 0 0 2.3941 -2.2655 1.7238 H 0 0 0 0 0 0 4.8923 -1.7715 2.1082 H 0 0 0 0 0 0 4.2551 -1.2829 0.5559 H 0 0 0 0 0 0 4.6121 0.5729 2.9392 H 0 0 0 0 0 0 5.6629 0.5404 1.5460 H 0 0 0 0 0 0 3.8983 2.3838 1.5608 H 0 0 0 0 0 0 3.9606 1.4257 0.1037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 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 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00233414 > 28.0302 > 0.000119536 > 1 > ZINC00233414-93 $$$$ ZINC00239051 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.8683 3.6300 0.5725 C 0 0 0 0 0 0 1.0967 2.1723 0.2091 C 0 0 0 0 0 0 2.4148 1.6701 0.1740 C 0 0 0 0 0 0 2.6574 0.3259 -0.1673 C 0 0 0 0 0 0 1.5825 -0.5273 -0.4781 C 0 0 0 0 0 0 0.2640 -0.0368 -0.4427 C 0 0 0 0 0 0 0.0146 1.3086 -0.0953 C 0 0 0 0 0 0 -1.3216 1.7664 -0.0552 N 0 0 0 0 0 0 -2.0673 2.0519 1.0309 C 0 0 0 0 0 0 -3.2726 2.5073 0.6555 N 0 0 0 0 0 0 -3.2927 2.5026 -0.7336 N 0 0 0 0 0 0 -2.0957 2.0539 -1.1111 C 0 0 0 0 0 0 -1.5786 1.8768 -2.8376 S 0 0 0 0 0 0 -1.6673 1.9338 2.4347 C 0 0 0 0 0 0 -0.9222 0.8306 2.9012 C 0 0 0 0 0 0 -0.5294 0.7498 4.2514 C 0 0 0 0 0 0 -0.8769 1.7696 5.1710 C 0 0 0 0 0 0 -1.6325 2.8669 4.6957 C 0 0 0 0 0 0 -2.0241 2.9483 3.3458 C 0 0 0 0 0 0 -0.4661 1.7181 6.6537 C 0 0 0 0 0 0 -1.7285 1.7176 7.5380 C 0 0 0 0 0 0 0.3556 0.4594 7.0073 C 0 0 0 0 0 0 0.3960 2.9504 6.9923 C 0 0 0 0 0 0 0.5046 3.7125 1.5968 H 0 0 0 0 0 0 1.7908 4.2057 0.4952 H 0 0 0 0 0 0 0.1366 4.0894 -0.0928 H 0 0 0 0 0 0 3.2495 2.3153 0.4078 H 0 0 0 0 0 0 3.6705 -0.0497 -0.1937 H 0 0 0 0 0 0 1.7690 -1.5578 -0.7440 H 0 0 0 0 0 0 -0.5574 -0.6972 -0.6815 H 0 0 0 0 0 0 -2.7335 2.3221 -3.3397 H 0 0 0 0 0 0 -0.6492 0.0337 2.2264 H 0 0 0 0 0 0 0.0407 -0.1143 4.5545 H 0 0 0 0 0 0 -1.9222 3.6616 5.3668 H 0 0 0 0 0 0 -2.6021 3.7957 3.0047 H 0 0 0 0 0 0 -2.3693 0.8659 7.3061 H 0 0 0 0 0 0 -1.4746 1.6581 8.5968 H 0 0 0 0 0 0 -2.3259 2.6192 7.4036 H 0 0 0 0 0 0 1.2826 0.4091 6.4348 H 0 0 0 0 0 0 0.6333 0.4513 8.0618 H 0 0 0 0 0 0 -0.2086 -0.4554 6.8217 H 0 0 0 0 0 0 -0.1452 3.8847 6.8443 H 0 0 0 0 0 0 0.7248 2.9338 8.0318 H 0 0 0 0 0 0 1.2885 2.9884 6.3666 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 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00239051 > 19.1248 > 4.17521e-05 > 1 > ZINC00239051-94 $$$$ ZINC00247192 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.3648 12.1914 2.4001 C 0 0 0 0 0 0 -1.7540 11.4473 1.1583 C 0 0 0 0 0 0 -2.5517 11.8662 0.1057 C 0 0 0 0 0 0 -2.6543 10.6041 -1.1131 S 0 0 0 0 0 0 -1.6094 9.5843 -0.1348 C 0 0 0 0 0 0 -1.2613 10.1451 1.0187 N 0 0 0 0 0 0 -1.1968 8.2445 -0.3505 N 0 0 0 0 0 0 -1.0641 7.5128 -1.4925 C 0 0 0 0 0 0 -1.1718 8.1151 -3.0537 S 0 0 0 0 0 0 -0.8137 6.2261 -1.1132 N 0 0 0 0 0 0 -0.5299 5.1090 -1.8181 C 0 0 0 0 0 0 -0.3123 5.0242 -3.0249 O 0 0 0 0 0 0 -0.3864 3.8893 -0.9519 C 0 0 0 0 0 0 0.6079 2.9313 -1.2506 C 0 0 0 0 0 0 0.7530 1.7791 -0.4531 C 0 0 0 0 0 0 -0.1039 1.5698 0.6438 C 0 0 0 0 0 0 -1.1116 2.5077 0.9380 C 0 0 0 0 0 0 -1.2570 3.6610 0.1416 C 0 0 0 0 0 0 -3.2527 13.1993 -0.1017 C 0 0 0 0 0 0 -2.2258 14.2756 -0.4975 C 0 0 0 0 0 0 -4.3037 13.1316 -1.2339 C 0 0 0 0 0 0 -4.0207 13.6458 1.1596 C 0 0 0 0 0 0 -2.1775 12.1964 3.1258 H 0 0 0 0 0 0 -0.5029 11.7330 2.8857 H 0 0 0 0 0 0 -1.0932 13.2235 2.1858 H 0 0 0 0 0 0 -0.9089 7.8101 0.5084 H 0 0 0 0 0 0 -0.8440 6.0325 -0.1291 H 0 0 0 0 0 0 1.2636 3.0821 -2.0978 H 0 0 0 0 0 0 1.5188 1.0534 -0.6878 H 0 0 0 0 0 0 0.0048 0.6829 1.2518 H 0 0 0 0 0 0 -1.7796 2.3348 1.7701 H 0 0 0 0 0 0 -2.0551 4.3531 0.3692 H 0 0 0 0 0 0 -1.7013 13.9995 -1.4134 H 0 0 0 0 0 0 -2.7031 15.2405 -0.6721 H 0 0 0 0 0 0 -1.4711 14.4234 0.2736 H 0 0 0 0 0 0 -5.0609 12.3724 -1.0333 H 0 0 0 0 0 0 -4.8255 14.0816 -1.3548 H 0 0 0 0 0 0 -3.8515 12.9033 -2.1999 H 0 0 0 0 0 0 -3.3618 13.8778 1.9929 H 0 0 0 0 0 0 -4.6002 14.5506 0.9724 H 0 0 0 0 0 0 -4.7187 12.8756 1.4903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 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 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00247192 > 1.56299 > 7.05238e-05 > 1 > ZINC00247192-95 $$$$ ZINC00249678 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.3638 4.5937 1.4356 C 0 0 0 0 0 0 5.0658 4.1473 -0.0094 C 0 0 0 0 0 0 6.1844 3.1734 -0.4392 C 0 0 0 0 0 0 5.1240 5.3706 -0.9453 C 0 0 0 0 0 0 3.6627 3.5168 -0.0746 C 0 0 0 0 0 0 2.5361 4.2875 0.2963 C 0 0 0 0 0 0 1.2373 3.7462 0.2472 C 0 0 0 0 0 0 1.0324 2.4137 -0.1637 C 0 0 0 0 0 0 2.1492 1.6410 -0.5547 C 0 0 0 0 0 0 3.4481 2.1847 -0.5059 C 0 0 0 0 0 0 -0.3608 1.8539 -0.2174 C 0 0 0 0 0 0 -1.3117 2.5831 -0.4925 O 0 0 0 0 0 0 -0.4439 0.5655 0.1481 N 0 0 0 0 0 0 -1.5691 -0.2899 0.1766 C 0 0 0 0 0 0 -2.7670 0.0121 -0.3349 N 0 0 0 0 0 0 -3.6782 -1.0317 -0.1754 C 0 0 0 0 0 0 -3.1557 -2.1347 0.4476 C 0 0 0 0 0 0 -1.4832 -1.9032 0.8775 S 0 0 0 0 0 0 -3.9212 -3.3833 0.7349 C 0 0 0 0 0 0 -5.4420 -3.1512 0.6125 C 0 0 0 0 0 0 -5.8054 -2.2960 -0.6240 C 0 0 0 0 0 0 -5.1019 -0.9196 -0.6295 C 0 0 0 0 0 0 5.3093 3.7509 2.1257 H 0 0 0 0 0 0 6.3616 5.0248 1.5225 H 0 0 0 0 0 0 4.6596 5.3476 1.7872 H 0 0 0 0 0 0 6.0563 2.8422 -1.4705 H 0 0 0 0 0 0 7.1653 3.6461 -0.3787 H 0 0 0 0 0 0 6.2177 2.2904 0.2001 H 0 0 0 0 0 0 4.4123 6.1439 -0.6567 H 0 0 0 0 0 0 6.1131 5.8297 -0.9419 H 0 0 0 0 0 0 4.8969 5.0883 -1.9741 H 0 0 0 0 0 0 2.6571 5.3106 0.6195 H 0 0 0 0 0 0 0.3904 4.3577 0.5276 H 0 0 0 0 0 0 2.0221 0.6296 -0.9123 H 0 0 0 0 0 0 4.2671 1.5547 -0.8159 H 0 0 0 0 0 0 0.4222 0.1575 0.4536 H 0 0 0 0 0 0 -3.6135 -4.1541 0.0276 H 0 0 0 0 0 0 -3.6767 -3.7589 1.7291 H 0 0 0 0 0 0 -5.7929 -2.6298 1.5044 H 0 0 0 0 0 0 -5.9674 -4.1067 0.5913 H 0 0 0 0 0 0 -6.8849 -2.1644 -0.7021 H 0 0 0 0 0 0 -5.5000 -2.8448 -1.5158 H 0 0 0 0 0 0 -5.6345 -0.2404 0.0367 H 0 0 0 0 0 0 -5.1559 -0.4742 -1.6234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC00249678 > -2.32274 > 7.20646e-05 > 1 > ZINC00249678-96 $$$$ ZINC00252180 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.3030 -1.4467 -0.7048 C 0 0 0 0 0 0 -5.3713 0.0663 -0.4729 C 0 0 0 0 0 0 -4.2425 0.5590 0.4046 C 0 0 0 0 0 0 -4.3279 0.8003 1.7554 C 0 0 0 0 0 0 -3.0918 1.2462 2.1844 N 0 0 0 0 0 0 -2.8701 1.5017 3.1371 H 0 0 0 0 0 0 -2.2052 1.2799 1.1341 C 0 0 0 0 0 0 -2.8904 0.8664 0.0323 C 0 0 0 0 0 0 -2.2361 0.8066 -1.3055 C 0 0 0 0 0 0 -2.8802 0.4726 -2.3508 N 0 0 0 0 0 0 -2.1192 0.5139 -3.5364 O 0 0 0 0 0 0 -2.8315 0.1221 -4.6302 C 0 0 0 0 0 0 -4.0127 -0.2374 -4.6161 O 0 0 0 0 0 0 -2.0180 0.1706 -5.8832 C 0 0 0 0 0 0 -0.6637 0.5887 -5.8857 C 0 0 0 0 0 0 0.0729 0.6216 -7.0870 C 0 0 0 0 0 0 -0.5321 0.2383 -8.2981 C 0 0 0 0 0 0 -1.8758 -0.1785 -8.3084 C 0 0 0 0 0 0 -2.6136 -0.2119 -7.1082 C 0 0 0 0 0 0 0.3720 0.2797 -9.7661 Cl 0 0 0 0 0 0 -0.7406 1.1997 -1.3221 C 0 0 0 0 0 0 -0.0075 1.0953 0.0425 C 0 0 0 0 0 0 -0.7833 1.6968 1.2256 C 0 0 0 0 0 0 -5.4699 0.6585 2.7068 C 0 0 0 0 0 0 -4.3739 -1.7260 -1.2022 H 0 0 0 0 0 0 -5.3557 -1.9914 0.2379 H 0 0 0 0 0 0 -6.1276 -1.7807 -1.3343 H 0 0 0 0 0 0 -6.3228 0.3231 -0.0073 H 0 0 0 0 0 0 -5.3556 0.5969 -1.4250 H 0 0 0 0 0 0 -0.1734 0.8889 -4.9711 H 0 0 0 0 0 0 1.1046 0.9415 -7.0816 H 0 0 0 0 0 0 -2.3406 -0.4728 -9.2379 H 0 0 0 0 0 0 -3.6456 -0.5345 -7.1314 H 0 0 0 0 0 0 -0.6765 2.2249 -1.6867 H 0 0 0 0 0 0 -0.1986 0.5814 -2.0377 H 0 0 0 0 0 0 0.1454 0.0351 0.2505 H 0 0 0 0 0 0 0.9882 1.5343 -0.0219 H 0 0 0 0 0 0 -0.3433 1.3793 2.1717 H 0 0 0 0 0 0 -0.7239 2.7854 1.1936 H 0 0 0 0 0 0 -6.1839 1.4717 2.5743 H 0 0 0 0 0 0 -5.9971 -0.2808 2.5375 H 0 0 0 0 0 0 -5.1335 0.6682 3.7436 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 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00252180 > 31.7939 > 0.000122896 > 1 > ZINC00252180-97 $$$$ ZINC00256811 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 8.2200 6.0214 -2.2624 C 0 0 0 0 0 0 7.2052 5.8484 -1.1512 C 0 0 0 0 0 0 7.0625 6.8450 -0.1646 C 0 0 0 0 0 0 6.1237 6.6837 0.8743 C 0 0 0 0 0 0 5.3264 5.5225 0.9247 C 0 0 0 0 0 0 5.4477 4.5296 -0.0739 C 0 0 0 0 0 0 6.4043 4.6890 -1.0978 C 0 0 0 0 0 0 4.7060 3.3184 -0.0291 N 0 0 0 0 0 0 3.3644 3.1381 0.1030 C 0 0 0 0 0 0 2.2112 4.3513 0.1489 S 0 0 0 0 0 0 3.1416 1.7999 0.1964 N 0 0 0 0 0 0 1.9254 1.0609 0.2889 C 0 0 0 0 0 0 0.7153 1.3818 -0.4057 C 0 0 0 0 0 0 -0.2823 0.4750 -0.1604 C 0 0 0 0 0 0 0.2532 -0.8065 0.8952 S 0 0 0 0 0 0 1.8598 -0.1155 1.0032 C 0 0 0 0 0 0 2.8900 -0.8191 1.7797 C 0 0 0 0 0 0 4.0729 -0.4674 1.7674 O 0 0 0 0 0 0 2.4226 -1.8642 2.4831 O 0 0 0 0 0 0 3.3177 -2.6200 3.2789 C 0 0 0 0 0 0 5.9726 7.7511 1.9383 C 0 0 0 0 0 0 9.1815 5.6040 -1.9628 H 0 0 0 0 0 0 7.8929 5.5165 -3.1718 H 0 0 0 0 0 0 8.3618 7.0766 -2.4984 H 0 0 0 0 0 0 7.6761 7.7338 -0.2026 H 0 0 0 0 0 0 4.6171 5.3964 1.7302 H 0 0 0 0 0 0 6.5191 3.9261 -1.8538 H 0 0 0 0 0 0 5.2523 2.4946 -0.2179 H 0 0 0 0 0 0 3.9573 1.2346 0.3809 H 0 0 0 0 0 0 0.6077 2.2448 -1.0470 H 0 0 0 0 0 0 -1.2950 0.4806 -0.5371 H 0 0 0 0 0 0 4.1021 -3.0652 2.6655 H 0 0 0 0 0 0 3.7842 -1.9934 4.0403 H 0 0 0 0 0 0 2.7799 -3.4238 3.7813 H 0 0 0 0 0 0 6.6001 7.5175 2.7984 H 0 0 0 0 0 0 6.2624 8.7299 1.5551 H 0 0 0 0 0 0 4.9372 7.8164 2.2747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00256811 > 17.7068 > 0.000213498 > 1 > ZINC00256811-98 $$$$ ZINC00259184 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.0592 -7.9208 -3.7644 C 0 0 0 0 0 0 1.0053 -6.5467 -3.4232 O 0 0 0 0 0 0 -0.0757 -6.0758 -2.7744 C 0 0 0 0 0 0 -1.0361 -6.7751 -2.4512 O 0 0 0 0 0 0 0.0461 -4.6257 -2.5050 C 0 0 0 0 0 0 1.1316 -3.7033 -2.8417 C 0 0 0 0 0 0 0.8522 -2.4222 -2.4205 N 0 0 0 0 0 0 1.4028 -1.5850 -2.5445 H 0 0 0 0 0 0 -0.3248 -2.4862 -1.8453 N 0 0 0 0 0 0 -0.8357 -3.7069 -1.8673 C 0 0 0 0 0 0 -2.0130 -3.8217 -1.3316 N 0 0 0 0 0 0 -2.2589 -2.4740 -0.9259 C 0 0 0 0 0 0 -1.1975 -1.6209 -1.2473 C 0 0 0 0 0 0 -0.9327 -0.2636 -1.0709 N 0 0 0 0 0 0 0.2050 0.1047 -0.2440 C 0 0 0 0 0 0 0.5456 1.5926 -0.4358 C 0 0 0 0 0 0 1.7368 2.0123 0.4406 C 0 0 0 0 0 0 1.4755 1.6997 1.9226 C 0 0 0 0 0 0 1.1289 0.2156 2.1220 C 0 0 0 0 0 0 -0.0604 -0.2034 1.2433 C 0 0 0 0 0 0 -3.5201 -2.1738 -0.2510 C 0 0 0 0 0 0 -4.5509 -3.0357 0.0256 C 0 0 0 0 0 0 -5.6401 -2.4112 0.7021 C 0 0 0 0 0 0 -5.4262 -1.0774 0.9344 C 0 0 0 0 0 0 -3.8771 -0.5620 0.3243 S 0 0 0 0 0 0 1.0096 -8.5450 -2.8711 H 0 0 0 0 0 0 0.2322 -8.1901 -4.4228 H 0 0 0 0 0 0 1.9928 -8.1396 -4.2822 H 0 0 0 0 0 0 2.0658 -3.8934 -3.3564 H 0 0 0 0 0 0 -1.7842 0.2009 -0.7838 H 0 0 0 0 0 0 1.0686 -0.4800 -0.5618 H 0 0 0 0 0 0 0.7754 1.7903 -1.4837 H 0 0 0 0 0 0 -0.3196 2.2093 -0.1881 H 0 0 0 0 0 0 2.6357 1.4907 0.1094 H 0 0 0 0 0 0 1.9343 3.0773 0.3141 H 0 0 0 0 0 0 0.6562 2.3198 2.2898 H 0 0 0 0 0 0 2.3502 1.9616 2.5193 H 0 0 0 0 0 0 0.9006 0.0235 3.1710 H 0 0 0 0 0 0 1.9959 -0.3999 1.8782 H 0 0 0 0 0 0 -0.9593 0.3152 1.5794 H 0 0 0 0 0 0 -0.2515 -1.2688 1.3807 H 0 0 0 0 0 0 -4.5507 -4.0845 -0.2367 H 0 0 0 0 0 0 -6.5271 -2.9578 0.9887 H 0 0 0 0 0 0 -6.0790 -0.3690 1.4236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC00259184 > 52.5524 > 9.3392e-05 > 1 > ZINC00259184-99 $$$$ ZINC00259184 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.0684 -7.9893 -3.5376 C 0 0 0 0 0 0 1.0573 -6.6571 -3.0482 O 0 0 0 0 0 0 -0.0968 -6.1230 -2.6291 C 0 0 0 0 0 0 -1.1865 -6.6952 -2.6279 O 0 0 0 0 0 0 0.0656 -4.7373 -2.1532 C 0 0 0 0 0 0 1.2503 -3.8886 -2.0757 C 0 0 0 0 0 0 0.9307 -2.6528 -1.5601 N 0 0 0 0 0 0 1.5535 -1.8680 -1.3923 H 0 0 0 0 0 0 -0.3623 -2.6825 -1.3145 N 0 0 0 0 0 0 -0.9139 -3.8454 -1.6342 C 0 0 0 0 0 0 -2.4891 -2.5876 -0.8628 C 0 0 0 0 0 0 -1.3056 -1.8400 -0.8172 C 0 0 0 0 0 0 -1.1037 -0.5795 -0.3904 N 0 0 0 0 0 0 0.1527 0.1048 -0.1371 C 0 0 0 0 0 0 -0.0802 1.6187 0.0050 C 0 0 0 0 0 0 1.2385 2.3604 0.2757 C 0 0 0 0 0 0 1.9494 1.8003 1.5180 C 0 0 0 0 0 0 2.1698 0.2842 1.3963 C 0 0 0 0 0 0 0.8476 -0.4495 1.1225 C 0 0 0 0 0 0 -3.8271 -2.2146 -0.4286 C 0 0 0 0 0 0 -5.0259 -2.3633 -1.0804 C 0 0 0 0 0 0 -6.1332 -1.8986 -0.3107 C 0 0 0 0 0 0 -5.7619 -1.4153 0.9170 C 0 0 0 0 0 0 -4.0402 -1.5201 1.1584 S 0 0 0 0 0 0 0.7348 -8.6896 -2.7706 H 0 0 0 0 0 0 0.4176 -8.0912 -4.4072 H 0 0 0 0 0 0 2.0791 -8.2686 -3.8356 H 0 0 0 0 0 0 2.2773 -4.1022 -2.3562 H 0 0 0 0 0 0 -1.9261 -0.0747 -0.0801 H 0 0 0 0 0 0 0.8016 -0.0433 -1.0005 H 0 0 0 0 0 0 -0.5383 2.0186 -0.9010 H 0 0 0 0 0 0 -0.7769 1.8202 0.8204 H 0 0 0 0 0 0 1.8937 2.2754 -0.5922 H 0 0 0 0 0 0 1.0449 3.4257 0.4090 H 0 0 0 0 0 0 1.3551 2.0148 2.4078 H 0 0 0 0 0 0 2.9051 2.3071 1.6610 H 0 0 0 0 0 0 2.6242 -0.0965 2.3122 H 0 0 0 0 0 0 2.8800 0.0819 0.5938 H 0 0 0 0 0 0 0.1915 -0.3373 1.9874 H 0 0 0 0 0 0 1.0408 -1.5178 1.0259 H 0 0 0 0 0 0 -5.1557 -2.7726 -2.0723 H 0 0 0 0 0 0 -7.1506 -1.9339 -0.6775 H 0 0 0 0 0 0 -6.3951 -1.0054 1.6949 H 0 0 0 0 0 0 -2.2252 -3.8573 -1.3790 N 0 3 0 0 0 0 -2.8764 -4.6206 -1.5087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 10 44 2 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC00259184 > 69.5793 > 8.5392e-05 > 1 > ZINC00259184-100 $$$$ ZINC00262531 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 6.1098 -3.0998 -0.0644 C 0 0 0 0 0 0 6.4073 -1.3106 -0.0701 S 0 0 0 0 0 0 4.8448 -0.4824 -0.0419 C 0 0 0 0 0 0 4.8246 0.9240 -0.0402 C 0 0 0 0 0 0 3.5983 1.6177 -0.0181 C 0 0 0 0 0 0 2.3661 0.9176 0.0027 C 0 0 0 0 0 0 2.4034 -0.4995 0.0007 C 0 0 0 0 0 0 3.6289 -1.1952 -0.0214 C 0 0 0 0 0 0 1.0705 1.6477 0.0261 C 0 0 0 0 0 0 -0.0415 0.9082 0.0428 N 0 0 0 0 0 0 -3.1322 1.2537 0.0498 H 0 0 0 0 0 0 -1.2477 1.4970 0.0663 C 0 0 0 0 0 0 -2.3603 0.7139 0.0727 O 0 0 0 0 0 0 -1.3581 2.9050 0.0771 C 0 0 0 0 0 0 -2.4797 3.8318 0.1048 C 0 0 0 0 0 0 -2.0364 5.1359 0.0889 C 0 0 0 0 0 0 -0.3060 5.3147 0.0443 S 0 0 0 0 0 0 -0.0993 3.5735 0.0510 C 0 0 0 0 0 0 1.1251 2.9821 0.0264 N 0 0 0 0 0 0 -2.9268 6.3359 0.1034 C 0 0 0 0 0 0 -4.3758 5.9800 -0.2696 C 0 0 0 0 0 0 -4.8405 4.6994 0.4484 C 0 0 0 0 0 0 -3.9468 3.4855 0.1228 C 0 0 0 0 0 0 7.0596 -3.6344 -0.0810 H 0 0 0 0 0 0 5.5669 -3.3963 0.8332 H 0 0 0 0 0 0 5.5357 -3.3968 -0.9422 H 0 0 0 0 0 0 5.7539 1.4745 -0.0560 H 0 0 0 0 0 0 3.6138 2.6977 -0.0173 H 0 0 0 0 0 0 1.4845 -1.0676 0.0163 H 0 0 0 0 0 0 3.6128 -2.2732 -0.0221 H 0 0 0 0 0 0 -2.9069 6.7751 1.1014 H 0 0 0 0 0 0 -2.5443 7.0992 -0.5753 H 0 0 0 0 0 0 -5.0391 6.8157 -0.0443 H 0 0 0 0 0 0 -4.4380 5.8176 -1.3465 H 0 0 0 0 0 0 -4.8104 4.8819 1.5237 H 0 0 0 0 0 0 -5.8806 4.4764 0.2074 H 0 0 0 0 0 0 -4.1526 2.6967 0.8471 H 0 0 0 0 0 0 -4.2347 3.0929 -0.8537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 19 2 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 2 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 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 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00262531 > -32.6194 > 5.03571e-05 > 1 > ZINC00262531-101 $$$$ ZINC00268281 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.7521 9.5150 2.4020 C 0 0 0 0 0 0 -1.6078 8.0090 2.4724 C 0 0 0 0 0 0 -2.7462 7.1829 2.3765 C 0 0 0 0 0 0 -2.6119 5.7824 2.4450 C 0 0 0 0 0 0 -1.3400 5.1972 2.6142 C 0 0 0 0 0 0 -0.2017 6.0268 2.7081 C 0 0 0 0 0 0 -0.3348 7.4270 2.6395 C 0 0 0 0 0 0 -1.2028 3.6862 2.6788 C 0 0 1 0 0 0 -2.1851 3.2810 2.9285 H 0 0 0 0 0 0 -0.7688 3.0996 1.3208 C 0 0 0 0 0 0 -0.6585 1.5597 1.3695 C 0 0 2 0 0 0 -1.6707 1.1547 1.3777 H 0 0 0 0 0 0 -0.0570 1.1416 2.6293 N 0 0 0 0 0 0 0.0966 1.9197 3.7621 C 0 0 0 0 0 0 0.6479 1.1004 4.7043 C 0 0 0 0 0 0 0.7444 -0.1787 4.0913 C 0 0 0 0 0 0 0.3094 -0.1490 2.8379 N 0 0 0 0 0 0 1.0024 1.4433 6.1182 C 0 0 0 0 0 0 0.4315 2.3581 6.7096 O 0 0 0 0 0 0 2.0036 0.7307 6.6574 N 0 0 0 0 0 0 2.5354 0.9174 8.0040 C 0 0 0 0 0 0 1.7511 0.0631 9.0115 C 0 0 0 0 0 0 4.0318 0.5766 8.0181 C 0 0 0 0 0 0 -0.2957 3.2561 3.7333 N 0 0 0 0 0 0 0.0780 0.9802 0.1466 C 0 0 0 0 0 0 1.3166 1.4655 0.0467 F 0 0 0 0 0 0 -0.5935 1.2563 -0.9718 F 0 0 0 0 0 0 -1.8969 9.9254 3.4015 H 0 0 0 0 0 0 -0.8618 9.9712 1.9682 H 0 0 0 0 0 0 -2.6072 9.7963 1.7868 H 0 0 0 0 0 0 -3.7266 7.6192 2.2503 H 0 0 0 0 0 0 -3.4912 5.1597 2.3685 H 0 0 0 0 0 0 0.7776 5.5865 2.8306 H 0 0 0 0 0 0 0.5449 8.0498 2.7152 H 0 0 0 0 0 0 0.1962 3.5253 1.0429 H 0 0 0 0 0 0 -1.4678 3.3946 0.5377 H 0 0 0 0 0 0 1.0975 -1.1113 4.5067 H 0 0 0 0 0 0 2.4498 0.0388 6.0778 H 0 0 0 0 0 0 2.4310 1.9675 8.2877 H 0 0 0 0 0 0 0.6954 0.3381 9.0214 H 0 0 0 0 0 0 1.8172 -0.9998 8.7776 H 0 0 0 0 0 0 2.1308 0.2048 10.0238 H 0 0 0 0 0 0 4.5858 1.2026 7.3173 H 0 0 0 0 0 0 4.4592 0.7434 9.0077 H 0 0 0 0 0 0 4.2121 -0.4658 7.7534 H 0 0 0 0 0 0 -0.2961 3.7923 4.5933 H 0 0 0 0 0 0 0.1600 -0.1057 0.2103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 47 1 0 0 0 M END > ZINC00268281 > 8_R_24_5_10_9 > 11_S_13_25_10_12 > 6.91354 > 8.0215e-05 > 1 > 8_R_24_5_10_9 > 11_S_13_25_10_12 > 8_R_24_5_10_9 > 11_S_13_25_10_12 > ZINC00268281-102 $$$$ ZINC00268284 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.5826 8.5528 -0.5060 C 0 0 0 0 0 0 4.9670 7.1906 -0.2629 C 0 0 0 0 0 0 5.2757 6.4728 0.9105 C 0 0 0 0 0 0 4.7048 5.2049 1.1350 C 0 0 0 0 0 0 3.8198 4.6455 0.1901 C 0 0 0 0 0 0 3.5185 5.3633 -0.9879 C 0 0 0 0 0 0 4.0887 6.6311 -1.2131 C 0 0 0 0 0 0 3.2174 3.2736 0.4380 C 0 0 2 0 0 0 3.2607 3.0955 1.5136 H 0 0 0 0 0 0 4.0253 2.1677 -0.2711 C 0 0 0 0 0 0 3.4356 0.7621 -0.0144 C 0 0 2 0 0 0 3.8243 0.0805 -0.7717 H 0 0 0 0 0 0 1.9875 0.8287 -0.1660 N 0 0 0 0 0 0 1.2045 1.9672 -0.1104 C 0 0 0 0 0 0 -0.0833 1.5420 -0.2670 C 0 0 0 0 0 0 -0.0016 0.1344 -0.4517 C 0 0 0 0 0 0 1.2518 -0.2917 -0.3722 N 0 0 0 0 0 0 -1.3245 2.3801 -0.3105 C 0 0 0 0 0 0 -1.2726 3.5761 -0.5923 O 0 0 0 0 0 0 -2.4619 1.7574 0.0359 N 0 0 0 0 0 0 -3.7795 2.3840 0.0849 C 0 0 0 0 0 0 -4.8539 1.3528 -0.2863 C 0 0 0 0 0 0 -4.0315 2.9889 1.4743 C 0 0 0 0 0 0 1.8112 3.2092 0.0655 N 0 0 0 0 0 0 3.8171 0.2174 1.3792 C 0 0 0 0 0 0 3.4263 -1.0482 1.5279 F 0 0 0 0 0 0 5.1363 0.2705 1.5665 F 0 0 0 0 0 0 6.5240 8.4487 -1.0457 H 0 0 0 0 0 0 4.9152 9.1816 -1.0961 H 0 0 0 0 0 0 5.7803 9.0649 0.4360 H 0 0 0 0 0 0 5.9520 6.8904 1.6424 H 0 0 0 0 0 0 4.9503 4.6635 2.0369 H 0 0 0 0 0 0 2.8506 4.9398 -1.7245 H 0 0 0 0 0 0 3.8492 7.1694 -2.1188 H 0 0 0 0 0 0 4.0187 2.3606 -1.3448 H 0 0 0 0 0 0 5.0723 2.2062 0.0300 H 0 0 0 0 0 0 -0.7912 -0.5798 -0.6337 H 0 0 0 0 0 0 -2.4034 0.7879 0.3009 H 0 0 0 0 0 0 -3.8215 3.1884 -0.6535 H 0 0 0 0 0 0 -4.8772 0.5211 0.4186 H 0 0 0 0 0 0 -5.8449 1.8083 -0.2904 H 0 0 0 0 0 0 -4.6818 0.9446 -1.2831 H 0 0 0 0 0 0 -3.2839 3.7466 1.7138 H 0 0 0 0 0 0 -5.0076 3.4731 1.5193 H 0 0 0 0 0 0 -4.0004 2.2303 2.2570 H 0 0 0 0 0 0 1.2723 4.0674 0.0774 H 0 0 0 0 0 0 3.3471 0.7892 2.1788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 47 1 0 0 0 M END > ZINC00268284 > 8_S_24_5_10_9 > 11_S_13_25_10_12 > 10.3775 > 7.63179e-05 > 1 > 8_S_24_5_10_9 > 11_S_13_25_10_12 > 8_S_24_5_10_9 > 11_S_13_25_10_12 > ZINC00268284-103 $$$$ ZINC00268289 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.3335 8.4512 -0.6491 C 0 0 0 0 0 0 -6.8597 7.0445 -0.3482 C 0 0 0 0 0 0 -7.2720 6.3956 0.8335 C 0 0 0 0 0 0 -6.8272 5.0892 1.1152 C 0 0 0 0 0 0 -5.9641 4.4231 0.2209 C 0 0 0 0 0 0 -5.5542 5.0745 -0.9626 C 0 0 0 0 0 0 -5.9984 6.3807 -1.2453 C 0 0 0 0 0 0 -5.5000 3.0101 0.5299 C 0 0 1 0 0 0 -5.6090 2.8650 1.6058 H 0 0 0 0 0 0 -6.3669 1.9644 -0.2028 C 0 0 0 0 0 0 -5.9316 0.5132 0.1048 C 0 0 1 0 0 0 -6.2538 -0.1172 -0.7245 H 0 0 0 0 0 0 -4.4758 0.4394 0.1674 N 0 0 0 0 0 0 -3.5968 1.5049 0.2398 C 0 0 0 0 0 0 -2.3482 0.9560 0.2946 C 0 0 0 0 0 0 -2.5476 -0.4515 0.2694 C 0 0 0 0 0 0 -3.8336 -0.7560 0.1598 N 0 0 0 0 0 0 -1.0395 1.6743 0.4184 C 0 0 0 0 0 0 -0.9838 2.8142 0.8770 O 0 0 0 0 0 0 0.0330 1.0208 -0.0549 N 0 0 0 0 0 0 1.3977 1.5386 -0.0550 C 0 0 0 0 0 0 2.3880 0.3794 0.1221 C 0 0 0 0 0 0 1.6706 2.3241 -1.3466 C 0 0 0 0 0 0 -4.0920 2.8070 0.2250 N 0 0 0 0 0 0 -6.5991 -0.0237 1.3913 C 0 0 0 0 0 0 -6.3677 -1.3247 1.5647 F 0 0 0 0 0 0 -6.2012 0.6439 2.4749 F 0 0 0 0 0 0 -6.6353 9.1789 -0.2349 H 0 0 0 0 0 0 -7.4049 8.6163 -1.7245 H 0 0 0 0 0 0 -8.3173 8.6324 -0.2153 H 0 0 0 0 0 0 -7.9291 6.8969 1.5295 H 0 0 0 0 0 0 -7.1495 4.6012 2.0236 H 0 0 0 0 0 0 -4.8970 4.5702 -1.6564 H 0 0 0 0 0 0 -5.6735 6.8689 -2.1527 H 0 0 0 0 0 0 -7.4201 2.1038 0.0415 H 0 0 0 0 0 0 -6.2830 2.1351 -1.2770 H 0 0 0 0 0 0 -1.8190 -1.2475 0.3158 H 0 0 0 0 0 0 -0.1145 0.1100 -0.4577 H 0 0 0 0 0 0 1.5238 2.2161 0.7931 H 0 0 0 0 0 0 2.3252 -0.3354 -0.6991 H 0 0 0 0 0 0 3.4141 0.7472 0.1605 H 0 0 0 0 0 0 2.2028 -0.1593 1.0523 H 0 0 0 0 0 0 2.6831 2.7290 -1.3521 H 0 0 0 0 0 0 1.5582 1.6975 -2.2318 H 0 0 0 0 0 0 0.9851 3.1672 -1.4451 H 0 0 0 0 0 0 -3.4566 3.5673 0.4380 H 0 0 0 0 0 0 -7.6823 0.0786 1.3379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 25 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 47 1 0 0 0 M END > ZINC00268289 > 8_R_24_5_10_9 > 11_R_13_25_10_12 > 11.8428 > 0.000156801 > 1 > 8_R_24_5_10_9 > 11_R_13_25_10_12 > 8_R_24_5_10_9 > 11_R_13_25_10_12 > ZINC00268289-104 $$$$ ZINC00274515 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.0351 -1.9258 -0.3169 C 0 0 0 0 0 0 6.6500 -1.3169 -0.1952 C 0 0 0 0 0 0 6.4517 -0.2115 0.6576 C 0 0 0 0 0 0 5.1757 0.3686 0.7869 C 0 0 0 0 0 0 4.0789 -0.1459 0.0647 C 0 0 0 0 0 0 4.2796 -1.2556 -0.7837 C 0 0 0 0 0 0 5.5552 -1.8440 -0.9203 C 0 0 0 0 0 0 5.7291 -3.0362 -1.8439 C 0 0 0 0 0 0 2.7470 0.4590 0.1870 C 0 0 0 0 0 0 2.4023 1.7948 0.2541 C 0 0 0 0 0 0 0.6776 2.0167 0.4128 S 0 0 0 0 0 0 0.4822 0.2730 0.3723 C 0 0 0 0 0 0 1.6279 -0.3840 0.2397 N 0 0 0 0 0 0 -0.7428 -0.3699 0.4374 N 0 0 0 0 0 0 -2.0157 0.0580 0.4494 C 0 0 0 0 0 0 -2.4408 1.0530 1.3529 C 0 0 0 0 0 0 -3.7820 1.4821 1.3607 C 0 0 0 0 0 0 -4.7212 0.9147 0.4644 C 0 0 0 0 0 0 -4.2883 -0.0856 -0.4279 C 0 0 0 0 0 0 -2.9479 -0.5159 -0.4360 C 0 0 0 0 0 0 -6.0496 1.2731 0.4020 O 0 0 0 0 0 0 -6.5138 2.2804 1.2887 C 0 0 0 0 0 0 3.2983 2.9893 0.1889 C 0 0 0 0 0 0 8.0220 -2.9689 -0.0006 H 0 0 0 0 0 0 8.3831 -1.8795 -1.3489 H 0 0 0 0 0 0 8.7590 -1.3974 0.3039 H 0 0 0 0 0 0 7.2771 0.1971 1.2223 H 0 0 0 0 0 0 5.0386 1.2060 1.4539 H 0 0 0 0 0 0 3.4386 -1.6527 -1.3337 H 0 0 0 0 0 0 6.0880 -3.9014 -1.2864 H 0 0 0 0 0 0 4.7873 -3.3125 -2.3187 H 0 0 0 0 0 0 6.4463 -2.8073 -2.6321 H 0 0 0 0 0 0 -0.6361 -1.3449 0.2041 H 0 0 0 0 0 0 -1.7430 1.4891 2.0522 H 0 0 0 0 0 0 -4.0638 2.2464 2.0677 H 0 0 0 0 0 0 -4.9952 -0.5271 -1.1145 H 0 0 0 0 0 0 -2.6448 -1.2824 -1.1340 H 0 0 0 0 0 0 -6.3946 1.9800 2.3306 H 0 0 0 0 0 0 -5.9969 3.2265 1.1229 H 0 0 0 0 0 0 -7.5762 2.4508 1.1148 H 0 0 0 0 0 0 2.7618 3.8615 -0.1851 H 0 0 0 0 0 0 3.6897 3.2345 1.1761 H 0 0 0 0 0 0 4.1418 2.8107 -0.4786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 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 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00274515 > -7.93153 > 5.93602e-05 > 1 > ZINC00274515-105 $$$$ ZINC00276580 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.8445 -7.7420 -0.8761 C 0 0 0 0 0 0 5.1372 -6.3589 -0.8478 C 0 0 0 0 0 0 5.7606 -5.3410 0.1396 C 0 0 2 0 0 0 6.7986 -5.0752 -0.0645 H 0 0 0 0 0 0 5.5591 -6.0243 1.5168 C 0 0 0 0 0 0 4.1729 -6.6961 1.3487 C 0 0 0 0 0 0 3.7751 -6.3227 -0.1032 C 0 0 1 0 0 0 3.4671 -4.8396 -0.0645 C 0 0 0 0 0 0 2.2961 -4.3113 -0.1352 N 0 0 0 0 0 0 2.2023 -2.9611 -0.0828 N 0 0 0 0 0 0 1.0501 -2.2777 -0.1463 C 0 0 0 0 0 0 -0.0614 -2.8026 -0.1898 O 0 0 0 0 0 0 1.1913 -0.7848 -0.0758 C 0 0 0 0 0 0 0.1964 -0.0155 0.5681 C 0 0 0 0 0 0 0.3066 1.3880 0.6304 C 0 0 0 0 0 0 1.4098 2.0331 0.0393 C 0 0 0 0 0 0 2.3954 1.2755 -0.6200 C 0 0 0 0 0 0 2.2861 -0.1260 -0.6830 C 0 0 0 0 0 0 3.9729 2.1963 -1.4789 Br 0 0 0 0 0 0 4.7895 -4.1325 0.0808 C 0 0 0 0 0 0 2.6501 -7.1855 -0.7032 C 0 0 0 0 0 0 5.1080 -5.8760 -2.3270 C 0 0 0 0 0 0 5.3146 -8.4345 -1.5307 H 0 0 0 0 0 0 6.8589 -7.6475 -1.2642 H 0 0 0 0 0 0 5.9271 -8.2387 0.0879 H 0 0 0 0 0 0 5.5729 -5.3099 2.3410 H 0 0 0 0 0 0 6.3376 -6.7599 1.7208 H 0 0 0 0 0 0 3.4493 -6.3330 2.0815 H 0 0 0 0 0 0 4.2388 -7.7757 1.4848 H 0 0 0 0 0 0 3.0702 -2.4609 0.0138 H 0 0 0 0 0 0 -0.6567 -0.5081 1.0160 H 0 0 0 0 0 0 -0.4573 1.9682 1.1279 H 0 0 0 0 0 0 1.4986 3.1087 0.0826 H 0 0 0 0 0 0 3.0445 -0.6812 -1.2145 H 0 0 0 0 0 0 4.9937 -3.4931 -0.7780 H 0 0 0 0 0 0 4.8325 -3.5211 0.9826 H 0 0 0 0 0 0 2.4054 -6.8716 -1.7182 H 0 0 0 0 0 0 2.9342 -8.2367 -0.7400 H 0 0 0 0 0 0 1.7386 -7.1124 -0.1088 H 0 0 0 0 0 0 4.5899 -4.9329 -2.4935 H 0 0 0 0 0 0 6.1201 -5.7514 -2.7129 H 0 0 0 0 0 0 4.6109 -6.6092 -2.9630 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 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 20 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 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 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00276580 > 3_R_2_20_5_4 > 7_R_8_2_6_21 > 58.0207 > 8.02801e-05 > 1 > 3_R_2_20_5_4 > 7_R_8_2_6_21 > 3_R_2_20_5_4 > 7_R_8_2_6_21 > ZINC00276580-106 $$$$ ZINC00276581 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.6416 2.5626 -2.3116 C 0 0 0 0 0 0 8.0650 2.3474 -0.8296 C 0 0 0 0 0 0 7.4882 3.3963 0.1538 C 0 0 2 0 0 0 7.7779 4.4281 -0.0487 H 0 0 0 0 0 0 7.9707 2.8808 1.5343 C 0 0 0 0 0 0 7.8613 1.3443 1.3660 C 0 0 0 0 0 0 7.3484 1.1858 -0.0891 C 0 0 1 0 0 0 5.9096 1.6598 -0.0596 C 0 0 0 0 0 0 4.8675 0.9091 -0.1357 N 0 0 0 0 0 0 3.6500 1.5014 -0.0910 N 0 0 0 0 0 0 2.4833 0.8426 -0.1460 C 0 0 0 0 0 0 2.3839 -0.3830 -0.1757 O 0 0 0 0 0 0 1.2594 1.7126 -0.0822 C 0 0 0 0 0 0 0.1035 1.2459 0.5827 C 0 0 0 0 0 0 -1.0585 2.0410 0.6416 C 0 0 0 0 0 0 -1.0781 3.3060 0.0254 C 0 0 0 0 0 0 0.0625 3.7729 -0.6551 C 0 0 0 0 0 0 1.2258 2.9790 -0.7143 C 0 0 0 0 0 0 -2.4987 4.2809 0.0967 Cl 0 0 0 0 0 0 5.9566 3.1585 0.0853 C 0 0 0 0 0 0 7.5377 -0.2200 -0.6874 C 0 0 0 0 0 0 9.6166 2.2691 -0.8478 C 0 0 0 0 0 0 8.0417 3.5015 -2.6954 H 0 0 0 0 0 0 8.0326 1.7654 -2.9446 H 0 0 0 0 0 0 6.5669 2.5845 -2.4850 H 0 0 0 0 0 0 8.9956 3.1879 1.7449 H 0 0 0 0 0 0 7.3535 3.2498 2.3545 H 0 0 0 0 0 0 7.1807 0.8991 2.0947 H 0 0 0 0 0 0 8.8287 0.8622 1.5085 H 0 0 0 0 0 0 3.6465 2.5037 -0.0019 H 0 0 0 0 0 0 0.1101 0.2705 1.0502 H 0 0 0 0 0 0 -1.9368 1.6786 1.1557 H 0 0 0 0 0 0 0.0381 4.7387 -1.1384 H 0 0 0 0 0 0 2.0813 3.3458 -1.2623 H 0 0 0 0 0 0 5.5101 3.6543 -0.7765 H 0 0 0 0 0 0 5.4427 3.5013 0.9838 H 0 0 0 0 0 0 7.1499 -0.2757 -1.7048 H 0 0 0 0 0 0 8.5904 -0.4992 -0.7173 H 0 0 0 0 0 0 7.0152 -0.9729 -0.0959 H 0 0 0 0 0 0 10.0820 2.0930 0.1193 H 0 0 0 0 0 0 9.9560 1.4638 -1.4999 H 0 0 0 0 0 0 10.0441 3.1950 -1.2337 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 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 20 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 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 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00276581 > 3_R_2_20_5_4 > 7_R_8_2_6_21 > 64.7068 > 8.99394e-05 > 1 > 3_R_2_20_5_4 > 7_R_8_2_6_21 > 3_R_2_20_5_4 > 7_R_8_2_6_21 > ZINC00276581-107 $$$$ ZINC00278577 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.6717 -2.8838 -0.5457 C 0 0 0 0 0 0 -3.4572 -2.2079 -1.1990 C 0 0 0 0 0 0 -2.1465 -2.9254 -0.8496 C 0 0 0 0 0 0 -0.9333 -2.2310 -1.4934 C 0 0 0 0 0 0 -0.8540 -0.8019 -1.1533 N 0 0 0 0 0 0 -2.1007 -0.0727 -1.4310 C 0 0 0 0 0 0 -3.3297 -0.7359 -0.7845 C 0 0 0 0 0 0 0.3539 -0.1593 -0.8448 C 0 0 0 0 0 0 0.3004 1.1549 -0.6590 N 0 0 0 0 0 0 1.4725 1.6758 -0.3687 C 0 0 0 0 0 0 2.6344 1.0620 -0.2632 N 0 0 0 0 0 0 2.5272 -0.2424 -0.4851 C 0 0 0 0 0 0 1.4338 -0.9216 -0.7789 N 0 0 0 0 0 0 3.6395 -1.0104 -0.4147 O 0 0 0 0 0 0 4.8833 -0.3859 -0.1117 C 0 0 0 0 0 0 1.4369 3.0389 -0.1757 N 0 0 0 0 0 0 2.3617 3.9999 0.0159 C 0 0 0 0 0 0 3.4848 3.8033 0.8512 C 0 0 0 0 0 0 4.4204 4.8382 1.0424 C 0 0 0 0 0 0 4.2370 6.0798 0.4066 C 0 0 0 0 0 0 3.1157 6.2868 -0.4179 C 0 0 0 0 0 0 2.1794 5.2521 -0.6095 C 0 0 0 0 0 0 5.3824 7.3474 0.6402 Cl 0 0 0 0 0 0 -4.5950 -2.8747 0.5421 H 0 0 0 0 0 0 -5.5979 -2.3765 -0.8176 H 0 0 0 0 0 0 -4.7616 -3.9230 -0.8635 H 0 0 0 0 0 0 -3.5912 -2.2484 -2.2812 H 0 0 0 0 0 0 -2.1871 -3.9643 -1.1791 H 0 0 0 0 0 0 -2.0127 -2.9518 0.2329 H 0 0 0 0 0 0 -0.9845 -2.3197 -2.5788 H 0 0 0 0 0 0 -0.0379 -2.7744 -1.1914 H 0 0 0 0 0 0 -2.0570 0.9604 -1.0873 H 0 0 0 0 0 0 -2.2303 -0.0229 -2.5124 H 0 0 0 0 0 0 -4.2292 -0.1871 -1.0662 H 0 0 0 0 0 0 -3.2505 -0.6596 0.3010 H 0 0 0 0 0 0 5.6713 -1.1382 -0.0962 H 0 0 0 0 0 0 5.1488 0.3583 -0.8641 H 0 0 0 0 0 0 4.8603 0.0921 0.8687 H 0 0 0 0 0 0 0.5168 3.3855 -0.3896 H 0 0 0 0 0 0 3.6382 2.8590 1.3527 H 0 0 0 0 0 0 5.2782 4.6799 1.6786 H 0 0 0 0 0 0 2.9749 7.2410 -0.9035 H 0 0 0 0 0 0 1.3263 5.4302 -1.2478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC00278577 > -189.901 > 6.20285e-05 > 1 > ZINC00278577-108 $$$$ ZINC00285443 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.1688 -3.4837 2.6191 C 0 0 0 0 0 0 0.9995 -2.9191 1.2184 C 0 0 0 0 0 0 0.7300 -3.6441 0.2625 O 0 0 0 0 0 0 1.1739 -1.5907 1.1819 O 0 0 0 0 0 0 1.0685 -0.8648 -0.0430 C 0 0 1 0 0 0 0.9865 -1.5652 -0.8753 H 0 0 0 0 0 0 -0.2156 -0.0423 -0.0410 C 0 0 0 0 0 0 -1.4543 -0.6984 -0.1903 C 0 0 0 0 0 0 -2.6644 0.0219 -0.1930 C 0 0 0 0 0 0 -2.6218 1.4300 -0.0455 C 0 0 0 0 0 0 -1.3887 2.0933 0.1010 C 0 0 0 0 0 0 -0.1855 1.3627 0.1049 C 0 0 0 0 0 0 0.9827 2.0114 0.2433 N 0 0 0 0 0 0 2.2657 1.3621 0.4623 C 0 0 2 0 0 0 2.9926 2.0245 -0.0098 H 0 0 0 0 0 0 2.3527 -0.0082 -0.2846 C 0 0 0 0 0 0 3.6250 -0.8018 0.1040 C 0 0 0 0 0 0 2.4681 0.2715 -1.8014 C 0 0 0 0 0 0 2.6787 1.3265 1.9336 C 0 0 0 0 0 0 1.7550 0.9688 2.9417 C 0 0 0 0 0 0 2.1498 0.9362 4.2934 C 0 0 0 0 0 0 3.4700 1.2664 4.6493 C 0 0 0 0 0 0 4.3950 1.6300 3.6534 C 0 0 0 0 0 0 4.0009 1.6618 2.3009 C 0 0 0 0 0 0 3.8503 1.2346 5.9478 F 0 0 0 0 0 0 -3.8227 -0.7080 -0.3418 O 0 0 0 0 0 0 -5.0597 -0.0107 -0.3462 C 0 0 0 0 0 0 2.0983 -3.1251 3.0604 H 0 0 0 0 0 0 0.3380 -3.1718 3.2512 H 0 0 0 0 0 0 1.1942 -4.5727 2.5877 H 0 0 0 0 0 0 -1.4772 -1.7729 -0.3024 H 0 0 0 0 0 0 -3.5210 2.0260 -0.0422 H 0 0 0 0 0 0 -1.3764 3.1675 0.2107 H 0 0 0 0 0 0 0.9529 3.0029 0.4303 H 0 0 0 0 0 0 3.6842 -1.7424 -0.4444 H 0 0 0 0 0 0 4.5291 -0.2344 -0.1167 H 0 0 0 0 0 0 3.6549 -1.0514 1.1650 H 0 0 0 0 0 0 1.6023 0.8172 -2.1780 H 0 0 0 0 0 0 3.3511 0.8673 -2.0336 H 0 0 0 0 0 0 2.5388 -0.6537 -2.3743 H 0 0 0 0 0 0 0.7399 0.7100 2.6791 H 0 0 0 0 0 0 1.4418 0.6578 5.0595 H 0 0 0 0 0 0 5.4070 1.8833 3.9321 H 0 0 0 0 0 0 4.7206 1.9397 1.5450 H 0 0 0 0 0 0 -5.2240 0.5158 0.5949 H 0 0 0 0 0 0 -5.1146 0.6987 -1.1730 H 0 0 0 0 0 0 -5.8741 -0.7245 -0.4705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 16 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 31 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00285443 > 5_S_4_16_7_6 > 14_S_13_16_19_15 > -4.47287 > 0.000125155 > 1 > 5_S_4_16_7_6 > 14_S_13_16_19_15 > 5_S_4_16_7_6 > 14_S_13_16_19_15 > ZINC00285443-109 $$$$ ZINC00285448 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.5747 2.9828 5.5488 C 0 0 0 0 0 0 3.6266 3.1192 4.3691 C 0 0 0 0 0 0 2.5002 3.5927 4.5046 O 0 0 0 0 0 0 4.1676 2.6700 3.2258 O 0 0 0 0 0 0 3.4378 2.7177 1.9966 C 0 0 1 0 0 0 2.5130 3.2778 2.1399 H 0 0 0 0 0 0 4.1762 3.5176 0.9243 C 0 0 0 0 0 0 4.9196 4.6630 1.2806 C 0 0 0 0 0 0 5.5916 5.4292 0.3088 C 0 0 0 0 0 0 5.5064 5.0377 -1.0495 C 0 0 0 0 0 0 4.7564 3.9047 -1.4169 C 0 0 0 0 0 0 4.0869 3.1483 -0.4367 C 0 0 0 0 0 0 3.3683 2.0751 -0.8057 N 0 0 0 0 0 0 2.4784 1.3365 0.0759 C 0 0 1 0 0 0 2.4928 0.3149 -0.3069 H 0 0 0 0 0 0 3.0326 1.2831 1.5366 C 0 0 0 0 0 0 1.9770 0.7104 2.5104 C 0 0 0 0 0 0 4.2570 0.3360 1.5614 C 0 0 0 0 0 0 1.0196 1.7784 -0.0439 C 0 0 0 0 0 0 -0.0003 0.8075 -0.1573 C 0 0 0 0 0 0 -1.3494 1.1990 -0.2663 C 0 0 0 0 0 0 -1.6897 2.5641 -0.2665 C 0 0 0 0 0 0 -0.6806 3.5383 -0.1587 C 0 0 0 0 0 0 0.6686 3.1479 -0.0500 C 0 0 0 0 0 0 -2.9859 2.9389 -0.3725 F 0 0 0 0 0 0 6.2948 6.5249 0.7578 O 0 0 0 0 0 0 6.9781 7.3219 -0.1985 C 0 0 0 0 0 0 5.4896 3.5446 5.3629 H 0 0 0 0 0 0 4.1078 3.3669 6.4555 H 0 0 0 0 0 0 4.8317 1.9357 5.7054 H 0 0 0 0 0 0 4.9786 4.9646 2.3156 H 0 0 0 0 0 0 6.0037 5.5913 -1.8306 H 0 0 0 0 0 0 4.6981 3.6246 -2.4582 H 0 0 0 0 0 0 3.2740 1.8837 -1.7924 H 0 0 0 0 0 0 1.6005 -0.2534 2.1679 H 0 0 0 0 0 0 2.3921 0.5588 3.5067 H 0 0 0 0 0 0 1.1236 1.3803 2.6239 H 0 0 0 0 0 0 5.0629 0.7071 0.9276 H 0 0 0 0 0 0 4.6640 0.2243 2.5664 H 0 0 0 0 0 0 3.9967 -0.6612 1.2069 H 0 0 0 0 0 0 0.2476 -0.2438 -0.1563 H 0 0 0 0 0 0 -2.1278 0.4553 -0.3499 H 0 0 0 0 0 0 -0.9452 4.5852 -0.1603 H 0 0 0 0 0 0 1.4321 3.9072 0.0282 H 0 0 0 0 0 0 7.4795 8.1443 0.3115 H 0 0 0 0 0 0 7.7410 6.7466 -0.7248 H 0 0 0 0 0 0 6.2873 7.7557 -0.9227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 16 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 31 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00285448 > 5_S_4_16_7_6 > 14_R_13_16_19_15 > -6.46664 > 3.30182e-05 > 1 > 5_S_4_16_7_6 > 14_R_13_16_19_15 > 5_S_4_16_7_6 > 14_R_13_16_19_15 > ZINC00285448-110 $$$$ ZINC00290504 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -8.0523 1.0168 2.0194 C 0 0 0 0 0 0 -7.0956 1.3855 0.8772 C 0 0 1 0 0 0 -6.8679 2.9097 0.8017 C 0 0 0 0 0 0 -5.9026 3.3017 -0.3336 C 0 0 0 0 0 0 -4.6176 2.5243 -0.2303 C 0 0 0 0 0 0 -3.5032 3.1707 -0.2475 N 0 0 0 0 0 0 -2.3283 2.5019 -0.1517 N 0 0 0 0 0 0 -1.1166 3.0787 -0.1841 C 0 0 0 0 0 0 -0.9515 4.2933 -0.2789 O 0 0 0 0 0 0 0.0383 2.1635 -0.0458 C 0 0 0 0 0 0 1.2671 2.3546 0.5452 C 0 0 0 0 0 0 2.1298 1.2003 0.4177 C 0 0 0 0 0 0 3.4490 0.9615 0.8721 C 0 0 0 0 0 0 4.1129 -0.2576 0.6361 C 0 0 0 0 0 0 3.4629 -1.2843 -0.0708 C 0 0 0 0 0 0 2.1517 -1.0887 -0.5398 C 0 0 0 0 0 0 1.4966 0.1338 -0.2980 C 0 0 0 0 0 0 -0.1276 0.5894 -0.7898 S 0 0 0 0 0 0 1.8216 3.7364 1.3746 Cl 0 0 0 0 0 0 -4.7605 1.0175 -0.1152 C 0 0 0 0 0 0 -5.7430 0.6558 1.0160 C 0 0 0 0 0 0 -9.0174 1.5102 1.8990 H 0 0 0 0 0 0 -8.2362 -0.0576 2.0487 H 0 0 0 0 0 0 -7.6486 1.3113 2.9888 H 0 0 0 0 0 0 -7.5602 1.0657 -0.0574 H 0 0 0 0 0 0 -6.4686 3.2692 1.7519 H 0 0 0 0 0 0 -7.8194 3.4236 0.6597 H 0 0 0 0 0 0 -5.7107 4.3758 -0.3079 H 0 0 0 0 0 0 -6.3686 3.0955 -1.2975 H 0 0 0 0 0 0 -2.3916 1.5018 -0.0577 H 0 0 0 0 0 0 3.9523 1.7485 1.4142 H 0 0 0 0 0 0 5.1218 -0.4034 0.9972 H 0 0 0 0 0 0 3.9729 -2.2206 -0.2542 H 0 0 0 0 0 0 1.6466 -1.8716 -1.0864 H 0 0 0 0 0 0 -5.1451 0.6306 -1.0594 H 0 0 0 0 0 0 -3.8156 0.5050 0.0563 H 0 0 0 0 0 0 -5.2911 0.9047 1.9780 H 0 0 0 0 0 0 -5.9023 -0.4232 1.0258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 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 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00290504 > 21.8401 > 8.27565e-05 > 1 > 2_S_21_3_1_25 > 2_S_21_3_1_25 > ZINC00290504-111 $$$$ ZINC00301086 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.3571 8.0130 -0.4705 C 0 0 0 0 0 0 3.2416 6.5032 -0.3636 C 0 0 0 0 0 0 1.9675 5.9012 -0.4183 C 0 0 0 0 0 0 1.8337 4.5038 -0.3234 C 0 0 0 0 0 0 2.9744 3.6875 -0.1786 C 0 0 0 0 0 0 4.2479 4.2901 -0.1159 C 0 0 0 0 0 0 4.3903 5.6911 -0.2105 C 0 0 0 0 0 0 5.7775 6.3056 -0.1481 C 0 0 0 0 0 0 2.8806 2.3487 -0.0614 N 0 0 0 0 0 0 2.1671 1.3684 -0.6477 C 0 0 0 0 0 0 2.4596 0.0025 -0.4063 C 0 0 0 0 0 0 3.4376 -0.6897 0.4232 C 0 0 0 0 0 0 3.3168 -2.0553 0.2902 C 0 0 0 0 0 0 2.0615 -2.5710 -0.7977 S 0 0 0 0 0 0 1.6258 -0.9049 -1.1295 C 0 0 0 0 0 0 0.6187 -0.5731 -1.9831 N 0 0 0 0 0 0 0.4756 0.7436 -2.0910 C 0 0 0 0 0 0 1.1727 1.7036 -1.4913 N 0 0 0 0 0 0 4.1711 -3.0566 0.9975 C 0 0 0 0 0 0 5.4507 -2.4202 1.5657 C 0 0 0 0 0 0 5.1476 -1.0798 2.2603 C 0 0 0 0 0 0 4.4829 -0.0627 1.3107 C 0 0 0 0 0 0 3.9604 8.2892 -1.3354 H 0 0 0 0 0 0 2.3784 8.4800 -0.5834 H 0 0 0 0 0 0 3.8225 8.4250 0.4250 H 0 0 0 0 0 0 1.0801 6.5058 -0.5335 H 0 0 0 0 0 0 0.8481 4.0639 -0.3625 H 0 0 0 0 0 0 5.1285 3.6755 -0.0022 H 0 0 0 0 0 0 5.9915 6.8567 -1.0641 H 0 0 0 0 0 0 5.8535 6.9914 0.6959 H 0 0 0 0 0 0 6.5478 5.5434 -0.0299 H 0 0 0 0 0 0 3.6573 1.9460 0.4348 H 0 0 0 0 0 0 -0.3080 1.0784 -2.7547 H 0 0 0 0 0 0 3.5937 -3.4974 1.8109 H 0 0 0 0 0 0 4.4294 -3.8757 0.3252 H 0 0 0 0 0 0 5.9437 -3.1111 2.2502 H 0 0 0 0 0 0 6.1522 -2.2389 0.7502 H 0 0 0 0 0 0 4.4735 -1.2738 3.0961 H 0 0 0 0 0 0 6.0533 -0.6537 2.6932 H 0 0 0 0 0 0 4.0534 0.7433 1.9071 H 0 0 0 0 0 0 5.2550 0.3919 0.6884 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 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00301086 > -34.648 > 4.75363e-05 > 1 > ZINC00301086-112 $$$$ ZINC00304528 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.2803 2.1945 -0.2305 C 0 0 0 0 0 0 -0.1109 1.5652 -0.0000 C 0 0 0 0 0 0 -0.9855 1.9516 -1.2121 C 0 0 0 0 0 0 -0.7254 2.1949 1.2684 C 0 0 0 0 0 0 0.0104 0.0068 0.1083 C 0 0 1 0 0 0 0.5488 -0.3266 -0.7809 H 0 0 0 0 0 0 0.8573 -0.4865 1.3144 C 0 0 0 0 0 0 1.1163 -2.0066 1.2920 C 0 0 0 0 0 0 -0.1231 -2.7916 0.9674 C 0 0 0 0 0 0 -1.2242 -2.1912 0.4117 C 0 0 0 0 0 0 -2.5143 -3.3289 0.1140 S 0 0 0 0 0 0 -1.5547 -4.6340 0.7516 C 0 0 0 0 0 0 -0.3245 -4.1965 1.1543 C 0 0 0 0 0 0 0.5800 -5.2044 1.6967 C 0 0 0 0 0 0 1.7236 -4.9815 2.0963 O 0 0 0 0 0 0 0.0546 -6.4752 1.7338 O 0 0 0 0 0 0 -1.2237 -6.8036 1.2953 C 0 0 0 0 0 0 -2.0201 -5.9204 0.8137 N 0 0 0 0 0 0 -1.6454 -8.1974 1.3964 C 0 0 0 0 0 0 -0.9264 -9.2624 1.8821 C 0 0 0 0 0 0 -1.6391 -10.4978 1.8388 C 0 0 0 0 0 0 -2.8994 -10.3651 1.3190 C 0 0 0 0 0 0 -3.2349 -8.7143 0.8717 S 0 0 0 0 0 0 -1.3500 -0.7422 0.0736 C 0 0 0 0 0 0 1.7864 1.7454 -1.0859 H 0 0 0 0 0 0 1.2047 3.2648 -0.4264 H 0 0 0 0 0 0 1.9342 2.0874 0.6341 H 0 0 0 0 0 0 -2.0255 1.6524 -1.0803 H 0 0 0 0 0 0 -0.9921 3.0304 -1.3725 H 0 0 0 0 0 0 -0.6213 1.4896 -2.1306 H 0 0 0 0 0 0 -0.1125 2.0156 2.1516 H 0 0 0 0 0 0 -0.8164 3.2767 1.1640 H 0 0 0 0 0 0 -1.7240 1.8130 1.4775 H 0 0 0 0 0 0 1.8169 0.0233 1.3737 H 0 0 0 0 0 0 0.3263 -0.2486 2.2363 H 0 0 0 0 0 0 1.8852 -2.2282 0.5510 H 0 0 0 0 0 0 1.5277 -2.3128 2.2543 H 0 0 0 0 0 0 0.0820 -9.1973 2.2652 H 0 0 0 0 0 0 -1.2070 -11.4259 2.1857 H 0 0 0 0 0 0 -3.6516 -11.1272 1.1696 H 0 0 0 0 0 0 -2.0485 -0.2933 0.7781 H 0 0 0 0 0 0 -1.8069 -0.6491 -0.9116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 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 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00304528 > 5_S_2_24_7_6 > 21.3072 > 5.75701e-05 > 1 > 5_S_2_24_7_6 > 5_S_2_24_7_6 > ZINC00304528-113 $$$$ ZINC00309382 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.2184 3.3333 -0.7717 C 0 0 0 0 0 0 1.7159 1.9053 -0.8236 C 0 0 0 0 0 0 0.4093 1.6003 -0.3929 C 0 0 0 0 0 0 -0.0617 0.2741 -0.4487 C 0 0 0 0 0 0 0.7703 -0.7629 -0.9242 C 0 0 0 0 0 0 2.0746 -0.4470 -1.3753 C 0 0 0 0 0 0 2.5451 0.8798 -1.3206 C 0 0 0 0 0 0 0.2485 -2.1710 -0.9803 C 0 0 0 0 0 0 -0.9345 -2.3702 -1.2489 O 0 0 0 0 0 0 1.1759 -3.0904 -0.6362 N 0 0 0 0 0 0 1.1450 -4.4525 -0.6027 C 0 0 0 0 0 0 -0.0962 -5.4721 -1.0872 S 0 0 0 0 0 0 2.3329 -4.8709 -0.0806 N 0 0 0 0 0 0 2.8415 -6.1928 0.0417 C 0 0 0 0 0 0 3.3804 -6.5890 1.2816 C 0 0 0 0 0 0 3.9505 -7.8670 1.4304 C 0 0 0 0 0 0 4.0039 -8.7579 0.3384 C 0 0 0 0 0 0 3.4855 -8.3576 -0.9161 C 0 0 0 0 0 0 2.9174 -7.0743 -1.0600 C 0 0 0 0 0 0 3.5262 -9.2901 -2.1136 C 0 0 0 0 0 0 4.6166 -10.1338 0.5279 C 0 0 0 0 0 0 1.7646 3.8756 0.0584 H 0 0 0 0 0 0 3.3004 3.3630 -0.6403 H 0 0 0 0 0 0 1.9700 3.8528 -1.6975 H 0 0 0 0 0 0 -0.2407 2.3814 -0.0244 H 0 0 0 0 0 0 -1.0691 0.0499 -0.1245 H 0 0 0 0 0 0 2.7191 -1.2108 -1.7861 H 0 0 0 0 0 0 3.5410 1.1102 -1.6720 H 0 0 0 0 0 0 2.0398 -2.6544 -0.3727 H 0 0 0 0 0 0 2.9039 -4.1788 0.3741 H 0 0 0 0 0 0 3.3490 -5.9239 2.1319 H 0 0 0 0 0 0 4.3450 -8.1604 2.3923 H 0 0 0 0 0 0 2.5293 -6.7672 -2.0206 H 0 0 0 0 0 0 4.5552 -9.5499 -2.3623 H 0 0 0 0 0 0 2.9766 -10.2072 -1.9009 H 0 0 0 0 0 0 3.0747 -8.8295 -2.9927 H 0 0 0 0 0 0 5.4647 -10.2706 -0.1431 H 0 0 0 0 0 0 4.9715 -10.2757 1.5489 H 0 0 0 0 0 0 3.8800 -10.9101 0.3199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 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 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00309382 > 16.3475 > 8.42834e-05 > 1 > ZINC00309382-114 $$$$ ZINC00309386 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -5.5335 -1.7803 0.2933 C 0 0 0 0 0 0 -4.4467 -0.7801 0.6296 C 0 0 0 0 0 0 -4.7470 0.5955 0.6888 C 0 0 0 0 0 0 -3.7379 1.5262 1.0036 C 0 0 0 0 0 0 -2.4158 1.0950 1.2486 C 0 0 0 0 0 0 -2.1240 -0.2896 1.2044 C 0 0 0 0 0 0 -3.1337 -1.2206 0.8906 C 0 0 0 0 0 0 -1.3541 2.1028 1.5876 C 0 0 0 0 0 0 -1.6456 3.0875 2.2634 O 0 0 0 0 0 0 -0.1615 1.8228 1.0189 N 0 0 0 0 0 0 1.0485 2.4476 1.0772 C 0 0 0 0 0 0 1.4823 3.7824 1.9965 S 0 0 0 0 0 0 1.9017 1.7577 0.2684 N 0 0 0 0 0 0 3.2496 2.0604 -0.0693 C 0 0 0 0 0 0 3.5906 3.2975 -0.6626 C 0 0 0 0 0 0 4.9180 3.5624 -1.0531 C 0 0 0 0 0 0 5.9080 2.5769 -0.8727 C 0 0 0 0 0 0 5.5710 1.3347 -0.3034 C 0 0 0 0 0 0 4.2445 1.0668 0.0955 C 0 0 0 0 0 0 3.9114 -0.2794 0.7144 C 0 0 0 0 0 0 5.2743 4.9010 -1.6660 C 0 0 0 0 0 0 -5.5944 -1.9221 -0.7859 H 0 0 0 0 0 0 -5.3329 -2.7467 0.7568 H 0 0 0 0 0 0 -6.5042 -1.4338 0.6494 H 0 0 0 0 0 0 -5.7525 0.9439 0.4990 H 0 0 0 0 0 0 -3.9789 2.5795 1.0569 H 0 0 0 0 0 0 -1.1321 -0.6541 1.4290 H 0 0 0 0 0 0 -2.8999 -2.2755 0.8609 H 0 0 0 0 0 0 -0.2216 1.0121 0.4320 H 0 0 0 0 0 0 1.5919 0.8711 -0.0894 H 0 0 0 0 0 0 2.8314 4.0522 -0.8115 H 0 0 0 0 0 0 6.9293 2.7689 -1.1693 H 0 0 0 0 0 0 6.3420 0.5895 -0.1722 H 0 0 0 0 0 0 3.2503 -0.8478 0.0607 H 0 0 0 0 0 0 4.8109 -0.8720 0.8828 H 0 0 0 0 0 0 3.4202 -0.1422 1.6785 H 0 0 0 0 0 0 5.0737 4.8911 -2.7375 H 0 0 0 0 0 0 4.6867 5.7003 -1.2128 H 0 0 0 0 0 0 6.3286 5.1338 -1.5146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 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 21 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00309386 > 15.8588 > 8.66313e-05 > 1 > ZINC00309386-115 $$$$ ZINC00309831 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.3690 -1.7189 0.9953 C 0 0 0 0 0 0 1.3340 -0.4367 0.1892 C 0 0 0 0 0 0 2.4083 -0.1081 -0.6623 C 0 0 0 0 0 0 2.3768 1.0845 -1.4132 C 0 0 0 0 0 0 1.2712 1.9524 -1.3035 C 0 0 0 0 0 0 0.1982 1.6356 -0.4439 C 0 0 0 0 0 0 0.2305 0.4352 0.2945 C 0 0 0 0 0 0 -0.8668 2.4481 -0.3361 N 0 0 0 0 0 0 -1.0121 3.8029 -0.0959 C 0 0 0 0 0 0 -2.1990 4.3761 0.0780 N 0 0 0 0 0 0 -2.1202 5.7537 0.3286 C 0 0 0 0 0 0 -0.8164 6.1945 0.3475 C 0 0 0 0 0 0 0.3346 4.9192 0.0572 S 0 0 0 0 0 0 -3.3489 6.5346 0.5359 C 0 0 0 0 0 0 -4.6202 5.9754 0.2763 C 0 0 0 0 0 0 -5.7944 6.7290 0.4713 C 0 0 0 0 0 0 -5.7212 8.0665 0.9324 C 0 0 0 0 0 0 -4.4504 8.6230 1.1904 C 0 0 0 0 0 0 -3.2800 7.8675 0.9943 C 0 0 0 0 0 0 -4.3457 9.8992 1.6325 F 0 0 0 0 0 0 -6.8216 8.8694 1.1478 O 0 0 0 0 0 0 -8.1099 8.3285 0.8970 C 0 0 0 0 0 0 3.5290 1.4355 -2.3319 C 0 0 0 0 0 0 1.8285 -1.5389 1.9675 H 0 0 0 0 0 0 0.3623 -2.1055 1.1568 H 0 0 0 0 0 0 1.9449 -2.4880 0.4798 H 0 0 0 0 0 0 3.2572 -0.7725 -0.7408 H 0 0 0 0 0 0 1.2458 2.8614 -1.8864 H 0 0 0 0 0 0 -0.5868 0.1825 0.9541 H 0 0 0 0 0 0 -1.7352 1.9631 -0.1764 H 0 0 0 0 0 0 -0.4553 7.1964 0.5129 H 0 0 0 0 0 0 -4.7023 4.9578 -0.0785 H 0 0 0 0 0 0 -6.7399 6.2551 0.2582 H 0 0 0 0 0 0 -2.3295 8.3297 1.2078 H 0 0 0 0 0 0 -8.2253 8.0411 -0.1490 H 0 0 0 0 0 0 -8.3120 7.4667 1.5345 H 0 0 0 0 0 0 -8.8650 9.0835 1.1156 H 0 0 0 0 0 0 4.2668 2.0339 -1.7973 H 0 0 0 0 0 0 4.0196 0.5357 -2.7042 H 0 0 0 0 0 0 3.1800 2.0076 -3.1921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00309831 > -8.87233 > 0.0001042 > 1 > ZINC00309831-116 $$$$ ZINC00315772 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.7195 -2.0462 -0.2816 C 0 0 0 0 0 0 -4.6537 -0.9718 -0.3436 C 0 0 0 0 0 0 -4.8535 0.1771 -1.1350 C 0 0 0 0 0 0 -3.8632 1.1770 -1.1920 C 0 0 0 0 0 0 -2.6581 1.0347 -0.4705 C 0 0 0 0 0 0 -2.4695 -0.1137 0.3347 C 0 0 0 0 0 0 -3.4603 -1.1137 0.3926 C 0 0 0 0 0 0 -1.6181 2.1161 -0.5367 C 0 0 0 0 0 0 -1.9449 3.2925 -0.6795 O 0 0 0 0 0 0 -0.3512 1.6689 -0.5222 N 0 0 0 0 0 0 0.8638 2.4070 -0.5511 C 0 0 0 0 0 0 2.0345 1.7180 -0.9130 C 0 0 0 0 0 0 3.2718 2.3850 -0.9468 C 0 0 0 0 0 0 3.3892 3.7582 -0.6174 C 0 0 0 0 0 0 2.2003 4.4472 -0.2249 C 0 0 0 0 0 0 0.9635 3.7711 -0.1974 C 0 0 0 0 0 0 2.1688 6.1021 0.2851 Cl 0 0 0 0 0 0 4.6236 4.3352 -0.6907 N 0 0 0 0 0 0 5.8888 3.6012 -0.7172 C 0 0 0 0 0 0 7.0071 4.6389 -0.6667 C 0 0 0 0 0 0 6.3756 5.8383 -1.3522 C 0 0 0 0 0 0 4.9205 5.7514 -0.8992 C 0 0 0 0 0 0 -5.5615 -2.7792 -1.0729 H 0 0 0 0 0 0 -5.6966 -2.5644 0.6775 H 0 0 0 0 0 0 -6.7135 -1.6153 -0.4057 H 0 0 0 0 0 0 -5.7676 0.3005 -1.6982 H 0 0 0 0 0 0 -4.0277 2.0600 -1.7944 H 0 0 0 0 0 0 -1.5737 -0.2324 0.9268 H 0 0 0 0 0 0 -3.3041 -1.9862 1.0109 H 0 0 0 0 0 0 -0.2709 0.6655 -0.5402 H 0 0 0 0 0 0 1.9981 0.6721 -1.1807 H 0 0 0 0 0 0 4.1341 1.8124 -1.2488 H 0 0 0 0 0 0 0.0952 4.3293 0.1184 H 0 0 0 0 0 0 5.9628 2.8970 0.1130 H 0 0 0 0 0 0 5.9582 3.0372 -1.6486 H 0 0 0 0 0 0 7.9247 4.3007 -1.1488 H 0 0 0 0 0 0 7.2383 4.8845 0.3708 H 0 0 0 0 0 0 6.4342 5.7223 -2.4353 H 0 0 0 0 0 0 6.8469 6.7848 -1.0857 H 0 0 0 0 0 0 4.2497 6.2061 -1.6300 H 0 0 0 0 0 0 4.8084 6.2830 0.0466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 33 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00315772 > 33.4734 > 8.7212e-05 > 1 > ZINC00315772-117 $$$$ ZINC00317721 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -6.1841 -1.7404 1.6684 C 0 0 0 0 0 0 -5.5304 -2.3606 0.4245 C 0 0 0 0 0 0 -6.3699 -2.1200 -0.8390 C 0 0 0 0 0 0 -4.0994 -1.8728 0.2439 C 0 0 0 0 0 0 -3.0294 -2.7909 0.2869 C 0 0 0 0 0 0 -1.7037 -2.3467 0.1167 C 0 0 0 0 0 0 -1.4265 -0.9779 -0.0871 C 0 0 0 0 0 0 -2.5019 -0.0607 -0.1479 C 0 0 0 0 0 0 -3.8276 -0.5057 0.0215 C 0 0 0 0 0 0 -0.0073 -0.5248 -0.2755 C 0 0 0 0 0 0 0.8186 -1.2576 -0.8157 O 0 0 0 0 0 0 0.2704 0.6704 0.2718 N 0 0 0 0 0 0 1.4904 1.4009 0.2664 C 0 0 0 0 0 0 1.6389 2.4253 1.2177 C 0 0 0 0 0 0 2.8142 3.1959 1.2568 C 0 0 0 0 0 0 3.8804 2.9784 0.3492 C 0 0 0 0 0 0 3.7134 1.9534 -0.6324 C 0 0 0 0 0 0 2.5328 1.1833 -0.6619 C 0 0 0 0 0 0 4.8762 1.6021 -1.8671 Cl 0 0 0 0 0 0 4.9938 3.7590 0.4641 N 0 0 0 0 0 0 5.0516 5.0314 1.1836 C 0 0 0 0 0 0 6.4399 5.6178 0.9408 C 0 0 0 0 0 0 7.2957 4.3761 0.7594 C 0 0 0 0 0 0 6.3497 3.4245 0.0316 C 0 0 0 0 0 0 -6.2689 -0.6570 1.5834 H 0 0 0 0 0 0 -7.1868 -2.1388 1.8249 H 0 0 0 0 0 0 -5.6007 -1.9585 2.5635 H 0 0 0 0 0 0 -5.4952 -3.4393 0.5852 H 0 0 0 0 0 0 -5.9167 -2.6047 -1.7044 H 0 0 0 0 0 0 -7.3760 -2.5243 -0.7255 H 0 0 0 0 0 0 -6.4642 -1.0581 -1.0662 H 0 0 0 0 0 0 -3.2173 -3.8431 0.4454 H 0 0 0 0 0 0 -0.8920 -3.0609 0.1434 H 0 0 0 0 0 0 -2.3244 0.9873 -0.3407 H 0 0 0 0 0 0 -4.6387 0.2061 -0.0286 H 0 0 0 0 0 0 -0.4922 1.0683 0.7949 H 0 0 0 0 0 0 0.8587 2.6265 1.9374 H 0 0 0 0 0 0 2.8819 3.9562 2.0186 H 0 0 0 0 0 0 2.4463 0.4295 -1.4296 H 0 0 0 0 0 0 4.2683 5.7158 0.8540 H 0 0 0 0 0 0 4.9161 4.8481 2.2505 H 0 0 0 0 0 0 6.7794 6.2603 1.7537 H 0 0 0 0 0 0 6.4388 6.2046 0.0211 H 0 0 0 0 0 0 7.5620 3.9614 1.7326 H 0 0 0 0 0 0 8.2164 4.5639 0.2065 H 0 0 0 0 0 0 6.5990 2.3824 0.2381 H 0 0 0 0 0 0 6.4331 3.5906 -1.0432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC00317721 > 30.6175 > 5.65412e-05 > 1 > ZINC00317721-118 $$$$ ZINC00319993 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.2940 2.1870 -2.6252 C 0 0 0 0 0 0 1.3533 2.7387 -1.5744 C 0 0 0 0 0 0 1.5842 2.5336 -0.1902 C 0 0 0 0 0 0 0.7424 3.0268 0.7832 C 0 0 0 0 0 0 -0.3662 3.7563 0.4250 N 0 0 0 0 0 0 -0.6627 3.9772 -0.9422 C 0 0 0 0 0 0 0.2256 3.4537 -1.9172 C 0 0 0 0 0 0 -1.7875 4.6703 -1.0785 N 0 0 0 0 0 0 -2.2559 4.9249 0.2034 C 0 0 0 0 0 0 -1.3859 4.4025 1.1365 C 0 0 0 0 0 0 -1.4093 4.4616 2.5385 N 0 0 0 0 0 0 -1.2726 5.7763 3.1521 C 0 0 0 0 0 0 0.0389 6.4852 2.7530 C 0 0 0 0 0 0 0.1536 7.8618 3.4262 C 0 0 0 0 0 0 0.0431 7.7457 4.9545 C 0 0 0 0 0 0 -1.2550 7.0304 5.3608 C 0 0 0 0 0 0 -1.3714 5.6562 4.6818 C 0 0 0 0 0 0 -3.5102 5.6735 0.3763 C 0 0 0 0 0 0 -4.3612 5.4240 1.4762 C 0 0 0 0 0 0 -5.5564 6.1528 1.6388 C 0 0 0 0 0 0 -5.9142 7.1373 0.6996 C 0 0 0 0 0 0 -5.0778 7.3913 -0.4026 C 0 0 0 0 0 0 -3.8827 6.6619 -0.5629 C 0 0 0 0 0 0 -7.0615 7.8374 0.8562 F 0 0 0 0 0 0 1.0242 2.7408 2.2495 C 0 0 0 0 0 0 1.9649 1.1978 -2.9446 H 0 0 0 0 0 0 2.3266 2.8377 -3.4997 H 0 0 0 0 0 0 3.3081 2.1012 -2.2335 H 0 0 0 0 0 0 2.4563 1.9615 0.1147 H 0 0 0 0 0 0 -0.0195 3.6375 -2.9567 H 0 0 0 0 0 0 -2.2140 3.9801 2.9159 H 0 0 0 0 0 0 -2.1048 6.3946 2.8117 H 0 0 0 0 0 0 0.8970 5.8774 3.0366 H 0 0 0 0 0 0 0.0936 6.6135 1.6716 H 0 0 0 0 0 0 -0.6328 8.5173 3.0495 H 0 0 0 0 0 0 1.1008 8.3293 3.1554 H 0 0 0 0 0 0 0.0811 8.7370 5.4080 H 0 0 0 0 0 0 0.9016 7.1957 5.3428 H 0 0 0 0 0 0 -2.1129 7.6459 5.0867 H 0 0 0 0 0 0 -1.2922 6.9140 6.4443 H 0 0 0 0 0 0 -2.3180 5.1943 4.9642 H 0 0 0 0 0 0 -0.5827 4.9996 5.0524 H 0 0 0 0 0 0 -4.1002 4.6668 2.1987 H 0 0 0 0 0 0 -6.2028 5.9586 2.4815 H 0 0 0 0 0 0 -5.3552 8.1454 -1.1239 H 0 0 0 0 0 0 -3.2442 6.8608 -1.4117 H 0 0 0 0 0 0 1.2364 3.6624 2.7882 H 0 0 0 0 0 0 0.1640 2.2608 2.7163 H 0 0 0 0 0 0 1.8804 2.0782 2.3737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 30 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 12 1 0 0 0 11 31 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC00319993 > 50.8435 > 0.000106525 > 1 > ZINC00319993-119 $$$$ ZINC00319993 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.8586 1.5227 -2.8314 C 0 0 0 0 0 0 1.1252 2.2756 -1.7385 C 0 0 0 0 0 0 1.5277 2.1867 -0.3750 C 0 0 0 0 0 0 0.8729 2.8625 0.6382 C 0 0 0 0 0 0 -0.2217 3.6525 0.3036 N 0 0 0 0 0 0 -0.5919 3.7352 -0.9670 C 0 0 0 0 0 0 0.0329 3.0778 -2.0142 C 0 0 0 0 0 0 -1.9501 4.9767 0.2489 C 0 0 0 0 0 0 -1.0379 4.4258 1.1316 C 0 0 0 0 0 0 -0.8948 4.5281 2.5186 N 0 0 0 0 0 0 -1.2952 5.7373 3.2241 C 0 0 0 0 0 0 -0.4441 6.9514 2.7997 C 0 0 0 0 0 0 -0.8649 8.2166 3.5634 C 0 0 0 0 0 0 -0.7879 8.0025 5.0832 C 0 0 0 0 0 0 -1.6182 6.7828 5.5129 C 0 0 0 0 0 0 -1.1964 5.5210 4.7435 C 0 0 0 0 0 0 -3.1134 5.8444 0.4235 C 0 0 0 0 0 0 -4.1965 5.4254 1.2257 C 0 0 0 0 0 0 -5.3208 6.2584 1.3923 C 0 0 0 0 0 0 -5.3694 7.5122 0.7551 C 0 0 0 0 0 0 -4.2937 7.9335 -0.0489 C 0 0 0 0 0 0 -3.1683 7.1018 -0.2170 C 0 0 0 0 0 0 -6.4480 8.3113 0.9139 F 0 0 0 0 0 0 1.3643 2.7285 2.0736 C 0 0 0 0 0 0 1.4411 0.5220 -2.9505 H 0 0 0 0 0 0 1.7830 2.0400 -3.7886 H 0 0 0 0 0 0 2.9184 1.4220 -2.5932 H 0 0 0 0 0 0 2.3841 1.5631 -0.1222 H 0 0 0 0 0 0 -0.3401 3.1988 -3.0271 H 0 0 0 0 0 0 -0.2317 3.9573 3.0231 H 0 0 0 0 0 0 -2.3397 5.9491 3.0017 H 0 0 0 0 0 0 0.6120 6.7514 2.9865 H 0 0 0 0 0 0 -0.5390 7.1379 1.7303 H 0 0 0 0 0 0 -1.8835 8.4909 3.2844 H 0 0 0 0 0 0 -0.2306 9.0557 3.2751 H 0 0 0 0 0 0 -1.1396 8.8944 5.6040 H 0 0 0 0 0 0 0.2518 7.8633 5.3833 H 0 0 0 0 0 0 -2.6769 6.9810 5.3391 H 0 0 0 0 0 0 -1.5096 6.6189 6.5859 H 0 0 0 0 0 0 -1.8303 4.6865 5.0473 H 0 0 0 0 0 0 -0.1759 5.2554 5.0235 H 0 0 0 0 0 0 -4.1631 4.4682 1.7275 H 0 0 0 0 0 0 -6.1487 5.9431 2.0113 H 0 0 0 0 0 0 -4.3381 8.9008 -0.5290 H 0 0 0 0 0 0 -2.3439 7.4458 -0.8246 H 0 0 0 0 0 0 1.6503 3.7002 2.4789 H 0 0 0 0 0 0 0.5958 2.2838 2.7073 H 0 0 0 0 0 0 2.2429 2.0857 2.1386 H 0 0 0 0 0 0 -1.6474 4.5431 -1.0369 N 0 3 0 0 0 0 -2.1822 4.7967 -1.8554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 49 2 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00319993 > 61.3681 > 8.39707e-05 > 1 > ZINC00319993-120 $$$$ ZINC00319994 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.1501 0.6787 3.0563 C 0 0 0 0 0 0 -0.2185 1.5614 2.2489 C 0 0 0 0 0 0 -0.3824 2.9761 2.2115 C 0 0 0 0 0 0 0.4553 3.8005 1.4842 C 0 0 0 0 0 0 1.4998 3.2181 0.7772 N 0 0 0 0 0 0 1.6452 1.9000 0.8036 C 0 0 0 0 0 0 0.8285 1.0346 1.5137 C 0 0 0 0 0 0 3.2126 2.7629 -0.4799 C 0 0 0 0 0 0 2.4744 3.8285 -0.0109 C 0 0 0 0 0 0 2.6083 5.2008 -0.2168 N 0 0 0 0 0 0 3.8558 5.8197 0.2123 C 0 0 0 0 0 0 4.0845 5.6958 1.7337 C 0 0 0 0 0 0 5.4055 6.3608 2.1508 C 0 0 0 0 0 0 5.4485 7.8338 1.7150 C 0 0 0 0 0 0 5.2039 7.9711 0.2042 C 0 0 0 0 0 0 3.8869 7.2974 -0.2129 C 0 0 0 0 0 0 4.3579 2.6509 -1.3695 C 0 0 0 0 0 0 5.5048 1.9106 -1.2273 C 0 0 0 0 0 0 6.3942 2.0526 -2.3337 C 0 0 0 0 0 0 5.9072 2.8910 -3.3027 C 0 0 0 0 0 0 4.3431 3.5298 -2.8764 S 0 0 0 0 0 0 0.2052 5.3024 1.4575 C 0 0 0 0 0 0 -0.7876 0.5794 4.0803 H 0 0 0 0 0 0 -2.1552 1.1013 3.0917 H 0 0 0 0 0 0 -1.2261 -0.3191 2.6225 H 0 0 0 0 0 0 -1.1995 3.4267 2.7726 H 0 0 0 0 0 0 1.0200 -0.0338 1.4850 H 0 0 0 0 0 0 2.4397 5.4485 -1.1851 H 0 0 0 0 0 0 4.6770 5.3127 -0.2980 H 0 0 0 0 0 0 3.2657 6.1676 2.2763 H 0 0 0 0 0 0 4.1011 4.6504 2.0416 H 0 0 0 0 0 0 6.2442 5.8233 1.7062 H 0 0 0 0 0 0 5.5333 6.2912 3.2317 H 0 0 0 0 0 0 6.4116 8.2736 1.9782 H 0 0 0 0 0 0 4.6935 8.4011 2.2616 H 0 0 0 0 0 0 6.0342 7.5230 -0.3434 H 0 0 0 0 0 0 5.1866 9.0256 -0.0743 H 0 0 0 0 0 0 3.7670 7.3854 -1.2935 H 0 0 0 0 0 0 3.0488 7.8327 0.2365 H 0 0 0 0 0 0 5.7473 1.2897 -0.3771 H 0 0 0 0 0 0 7.3484 1.5450 -2.3802 H 0 0 0 0 0 0 6.3722 3.1763 -4.2383 H 0 0 0 0 0 0 0.0611 5.6532 0.4351 H 0 0 0 0 0 0 -0.6869 5.5755 2.0211 H 0 0 0 0 0 0 1.0423 5.8450 1.8942 H 0 0 0 0 0 0 2.6884 1.5828 0.0358 N 0 3 0 0 0 0 3.0474 0.6633 -0.1755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 46 2 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC00319994 > 60.1655 > 9.11419e-05 > 1 > ZINC00319994-121 $$$$ ZINC00319995 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.0593 -2.1823 -1.3244 C 0 0 0 0 0 0 1.2138 -0.7811 -0.7709 C 0 0 0 0 0 0 1.2586 -0.5354 0.6252 C 0 0 0 0 0 0 1.4015 0.7302 1.1517 C 0 0 0 0 0 0 1.5303 1.8106 0.3114 N 0 0 0 0 0 0 1.4493 1.6353 -1.0930 C 0 0 0 0 0 0 1.2973 0.3181 -1.5987 C 0 0 0 0 0 0 1.5126 2.8034 -1.7242 N 0 0 0 0 0 0 1.6906 3.7681 -0.7428 C 0 0 0 0 0 0 1.7222 3.1853 0.5025 C 0 0 0 0 0 0 1.8884 3.7723 1.7658 N 0 0 0 0 0 0 3.2405 4.1101 2.2040 C 0 0 0 0 0 0 4.3336 3.1156 1.7418 C 0 0 0 0 0 0 5.7212 3.5365 2.2497 C 0 0 0 0 0 0 5.7356 3.6868 3.7784 C 0 0 0 0 0 0 4.6547 4.6747 4.2423 C 0 0 0 0 0 0 3.2646 4.2596 3.7350 C 0 0 0 0 0 0 1.7742 5.1778 -1.1217 C 0 0 0 0 0 0 0.6159 5.8257 -1.6013 C 0 0 0 0 0 0 0.6551 7.1861 -1.9657 C 0 0 0 0 0 0 1.8599 7.9065 -1.8567 C 0 0 0 0 0 0 3.0224 7.2623 -1.3905 C 0 0 0 0 0 0 2.9846 5.9017 -1.0271 C 0 0 0 0 0 0 4.1240 5.3044 -0.6040 F 0 0 0 0 0 0 1.3657 0.9347 2.6585 C 0 0 0 0 0 0 0.0045 -2.4165 -1.4702 H 0 0 0 0 0 0 1.5695 -2.2811 -2.2831 H 0 0 0 0 0 0 1.4834 -2.9192 -0.6416 H 0 0 0 0 0 0 1.1668 -1.3765 1.3070 H 0 0 0 0 0 0 1.2457 0.2069 -2.6754 H 0 0 0 0 0 0 1.3307 4.6160 1.8029 H 0 0 0 0 0 0 3.4757 5.0862 1.7772 H 0 0 0 0 0 0 4.1164 2.1095 2.0944 H 0 0 0 0 0 0 4.3696 3.0575 0.6537 H 0 0 0 0 0 0 6.0048 4.4814 1.7839 H 0 0 0 0 0 0 6.4670 2.8042 1.9391 H 0 0 0 0 0 0 6.7180 4.0244 4.1108 H 0 0 0 0 0 0 5.5688 2.7143 4.2439 H 0 0 0 0 0 0 4.8918 5.6747 3.8767 H 0 0 0 0 0 0 4.6493 4.7368 5.3309 H 0 0 0 0 0 0 2.5293 4.9999 4.0520 H 0 0 0 0 0 0 2.9738 3.3183 4.2029 H 0 0 0 0 0 0 -0.3049 5.2672 -1.6893 H 0 0 0 0 0 0 -0.2374 7.6736 -2.3315 H 0 0 0 0 0 0 1.8954 8.9492 -2.1375 H 0 0 0 0 0 0 3.9520 7.8066 -1.3152 H 0 0 0 0 0 0 2.3399 1.2316 3.0394 H 0 0 0 0 0 0 0.6447 1.7088 2.9222 H 0 0 0 0 0 0 1.0702 0.0239 3.1784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 30 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 12 1 0 0 0 11 31 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC00319995 > 62.5163 > 0.000123534 > 1 > ZINC00319995-122 $$$$ ZINC00319995 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.7681 -2.1888 -1.9129 C 0 0 0 0 0 0 1.0395 -0.8684 -1.2186 C 0 0 0 0 0 0 1.0745 -0.7673 0.2020 C 0 0 0 0 0 0 1.3213 0.4262 0.8559 C 0 0 0 0 0 0 1.5395 1.5653 0.0884 N 0 0 0 0 0 0 1.4994 1.4678 -1.2323 C 0 0 0 0 0 0 1.2592 0.2962 -1.9307 C 0 0 0 0 0 0 1.9108 3.5750 -0.6894 C 0 0 0 0 0 0 1.8304 2.8680 0.4995 C 0 0 0 0 0 0 1.9596 3.2742 1.8296 N 0 0 0 0 0 0 3.1549 4.0079 2.2213 C 0 0 0 0 0 0 4.3527 3.0597 2.4158 C 0 0 0 0 0 0 5.6087 3.8372 2.8393 C 0 0 0 0 0 0 5.3511 4.6623 4.1105 C 0 0 0 0 0 0 4.1446 5.5976 3.9302 C 0 0 0 0 0 0 2.8919 4.8174 3.5015 C 0 0 0 0 0 0 2.1043 5.0039 -0.9937 C 0 0 0 0 0 0 1.6621 5.9862 -0.0784 C 0 0 0 0 0 0 1.8383 7.3569 -0.3495 C 0 0 0 0 0 0 2.4510 7.7630 -1.5491 C 0 0 0 0 0 0 2.8794 6.7965 -2.4780 C 0 0 0 0 0 0 2.7037 5.4261 -2.2059 C 0 0 0 0 0 0 3.1014 4.5144 -3.1285 F 0 0 0 0 0 0 1.3418 0.4608 2.3781 C 0 0 0 0 0 0 -0.3044 -2.3340 -2.0491 H 0 0 0 0 0 0 1.2446 -2.2258 -2.8933 H 0 0 0 0 0 0 1.1523 -3.0249 -1.3270 H 0 0 0 0 0 0 0.9010 -1.6646 0.7940 H 0 0 0 0 0 0 1.2463 0.3110 -3.0168 H 0 0 0 0 0 0 1.6276 2.6576 2.5574 H 0 0 0 0 0 0 3.4215 4.7133 1.4345 H 0 0 0 0 0 0 4.1242 2.3139 3.1779 H 0 0 0 0 0 0 4.5610 2.5128 1.4956 H 0 0 0 0 0 0 5.9204 4.5001 2.0308 H 0 0 0 0 0 0 6.4366 3.1472 3.0070 H 0 0 0 0 0 0 6.2386 5.2443 4.3637 H 0 0 0 0 0 0 5.1739 3.9932 4.9540 H 0 0 0 0 0 0 4.3778 6.3558 3.1812 H 0 0 0 0 0 0 3.9489 6.1348 4.8592 H 0 0 0 0 0 0 2.0684 5.5153 3.3433 H 0 0 0 0 0 0 2.5850 4.1554 4.3125 H 0 0 0 0 0 0 1.1861 5.6911 0.8465 H 0 0 0 0 0 0 1.5026 8.0980 0.3634 H 0 0 0 0 0 0 2.5873 8.8150 -1.7592 H 0 0 0 0 0 0 3.3420 7.1069 -3.4041 H 0 0 0 0 0 0 2.3222 0.7631 2.7469 H 0 0 0 0 0 0 0.5833 1.1437 2.7626 H 0 0 0 0 0 0 1.1309 -0.5208 2.8040 H 0 0 0 0 0 0 1.7270 2.6759 -1.7377 N 0 3 0 0 0 0 1.8028 2.9458 -2.7110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 49 2 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00319995 > 60.9547 > 0.000116116 > 1 > ZINC00319995-123 $$$$ ZINC00319997 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.3010 2.1819 -2.6280 C 0 0 0 0 0 0 1.3591 2.7356 -1.5793 C 0 0 0 0 0 0 1.5865 2.5303 -0.1945 C 0 0 0 0 0 0 0.7435 3.0252 0.7769 C 0 0 0 0 0 0 -0.3629 3.7568 0.4163 N 0 0 0 0 0 0 -0.6559 3.9781 -0.9517 C 0 0 0 0 0 0 0.2336 3.4529 -1.9246 C 0 0 0 0 0 0 -1.7791 4.6733 -1.0907 N 0 0 0 0 0 0 -2.2501 4.9282 0.1901 C 0 0 0 0 0 0 -1.3830 4.4050 1.1254 C 0 0 0 0 0 0 -1.4102 4.4632 2.5274 N 0 0 0 0 0 0 -1.2825 5.7779 3.1425 C 0 0 0 0 0 0 0.0400 6.4802 2.7702 C 0 0 0 0 0 0 0.1454 7.8581 3.4424 C 0 0 0 0 0 0 0.0016 7.7459 4.9683 C 0 0 0 0 0 0 -1.3074 7.0360 5.3483 C 0 0 0 0 0 0 -1.4148 5.6609 4.6699 C 0 0 0 0 0 0 -3.5032 5.6761 0.3600 C 0 0 0 0 0 0 -3.8755 6.6656 -0.5779 C 0 0 0 0 0 0 -5.0711 7.3939 -0.4166 C 0 0 0 0 0 0 -5.9064 7.1358 0.6871 C 0 0 0 0 0 0 -5.5463 6.1492 1.6233 C 0 0 0 0 0 0 -4.3529 5.4229 1.4587 C 0 0 0 0 0 0 -6.3488 5.8979 2.6839 F 0 0 0 0 0 0 1.0218 2.7393 2.2438 C 0 0 0 0 0 0 1.9695 1.1942 -2.9493 H 0 0 0 0 0 0 2.3382 2.8334 -3.5017 H 0 0 0 0 0 0 3.3136 2.0924 -2.2335 H 0 0 0 0 0 0 2.4568 1.9565 0.1124 H 0 0 0 0 0 0 -0.0089 3.6370 -2.9647 H 0 0 0 0 0 0 -2.2061 3.9704 2.9097 H 0 0 0 0 0 0 -2.1044 6.3997 2.7841 H 0 0 0 0 0 0 0.8890 5.8696 3.0747 H 0 0 0 0 0 0 0.1186 6.6045 1.6898 H 0 0 0 0 0 0 -0.6303 8.5156 3.0475 H 0 0 0 0 0 0 1.1000 8.3213 3.1910 H 0 0 0 0 0 0 0.0334 8.7380 5.4204 H 0 0 0 0 0 0 0.8495 7.1937 5.3762 H 0 0 0 0 0 0 -2.1573 7.6538 5.0549 H 0 0 0 0 0 0 -1.3684 6.9219 6.4311 H 0 0 0 0 0 0 -2.3697 5.2040 4.9322 H 0 0 0 0 0 0 -0.6374 5.0015 5.0589 H 0 0 0 0 0 0 -3.2356 6.8654 -1.4261 H 0 0 0 0 0 0 -5.3457 8.1484 -1.1392 H 0 0 0 0 0 0 -6.8243 7.6895 0.8182 H 0 0 0 0 0 0 -4.0951 4.6661 2.1820 H 0 0 0 0 0 0 1.2351 3.6607 2.7822 H 0 0 0 0 0 0 0.1596 2.2615 2.7093 H 0 0 0 0 0 0 1.8762 2.0748 2.3701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 30 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 12 1 0 0 0 11 31 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC00319997 > 46.2333 > 6.09499e-05 > 1 > ZINC00319997-124 $$$$ ZINC00319997 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.8505 1.4867 -2.8223 C 0 0 0 0 0 0 1.1229 2.2514 -1.7337 C 0 0 0 0 0 0 1.5246 2.1669 -0.3697 C 0 0 0 0 0 0 0.8750 2.8532 0.6397 C 0 0 0 0 0 0 -0.2134 3.6499 0.3007 N 0 0 0 0 0 0 -0.5831 3.7283 -0.9704 C 0 0 0 0 0 0 0.0369 3.0605 -2.0140 C 0 0 0 0 0 0 -1.9326 4.9854 0.2387 C 0 0 0 0 0 0 -1.0243 4.4332 1.1246 C 0 0 0 0 0 0 -0.8805 4.5409 2.5112 N 0 0 0 0 0 0 -1.3045 5.7405 3.2191 C 0 0 0 0 0 0 -0.4737 6.9707 2.8012 C 0 0 0 0 0 0 -0.9210 8.2261 3.5661 C 0 0 0 0 0 0 -0.8460 8.0096 5.0857 C 0 0 0 0 0 0 -1.6547 6.7733 5.5093 C 0 0 0 0 0 0 -1.2066 5.5217 4.7382 C 0 0 0 0 0 0 -3.0896 5.8595 0.4083 C 0 0 0 0 0 0 -3.1257 7.1276 -0.2121 C 0 0 0 0 0 0 -4.2474 7.9644 -0.0459 C 0 0 0 0 0 0 -5.3372 7.5339 0.7362 C 0 0 0 0 0 0 -5.3055 6.2693 1.3526 C 0 0 0 0 0 0 -4.1859 5.4338 1.1870 C 0 0 0 0 0 0 -6.3504 5.8537 2.1031 F 0 0 0 0 0 0 1.3647 2.7224 2.0760 C 0 0 0 0 0 0 1.4251 0.4886 -2.9357 H 0 0 0 0 0 0 1.7788 1.9992 -3.7824 H 0 0 0 0 0 0 2.9094 1.3791 -2.5835 H 0 0 0 0 0 0 2.3758 1.5378 -0.1132 H 0 0 0 0 0 0 -0.3353 3.1785 -3.0274 H 0 0 0 0 0 0 -0.2222 3.9702 3.0220 H 0 0 0 0 0 0 -2.3522 5.9336 2.9950 H 0 0 0 0 0 0 0.5849 6.7894 2.9925 H 0 0 0 0 0 0 -0.5666 7.1580 1.7318 H 0 0 0 0 0 0 -1.9434 8.4819 3.2836 H 0 0 0 0 0 0 -0.3012 9.0774 3.2823 H 0 0 0 0 0 0 -1.2165 8.8934 5.6074 H 0 0 0 0 0 0 0.1950 7.8892 5.3895 H 0 0 0 0 0 0 -2.7164 6.9518 5.3322 H 0 0 0 0 0 0 -1.5469 6.6086 6.5822 H 0 0 0 0 0 0 -1.8262 4.6750 5.0374 H 0 0 0 0 0 0 -0.1824 5.2742 5.0210 H 0 0 0 0 0 0 -2.2888 7.4743 -0.8019 H 0 0 0 0 0 0 -4.2742 8.9400 -0.5111 H 0 0 0 0 0 0 -6.1994 8.1719 0.8699 H 0 0 0 0 0 0 -4.1704 4.4687 1.6733 H 0 0 0 0 0 0 1.6580 3.6939 2.4767 H 0 0 0 0 0 0 0.5924 2.2868 2.7115 H 0 0 0 0 0 0 2.2381 2.0731 2.1446 H 0 0 0 0 0 0 -1.6328 4.5433 -1.0449 N 0 3 0 0 0 0 -2.1654 4.7965 -1.8649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 49 2 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00319997 > 57.1502 > 7.39736e-05 > 1 > ZINC00319997-125 $$$$ ZINC00320566 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -6.7799 1.5086 0.7180 C 0 0 0 0 0 0 -5.3552 2.0112 0.7888 C 0 0 0 0 0 0 -4.8822 2.6453 1.9642 C 0 0 0 0 0 0 -3.5857 3.1041 2.0374 C 0 0 0 0 0 0 -2.7633 2.9390 0.9533 N 0 0 0 0 0 0 -1.4307 3.2443 0.6571 C 0 0 0 0 0 0 -1.2205 2.8377 -0.6451 C 0 0 0 0 0 0 -2.3630 2.2295 -1.1487 N 0 0 0 0 0 0 -3.2862 2.3019 -0.1976 C 0 0 0 0 0 0 -4.5520 1.8547 -0.2558 N 0 0 0 0 0 0 -0.0431 2.9744 -1.5146 C 0 0 0 0 0 0 0.8026 4.1009 -1.4104 C 0 0 0 0 0 0 1.9334 4.2282 -2.2415 C 0 0 0 0 0 0 2.2245 3.2310 -3.1904 C 0 0 0 0 0 0 1.3843 2.1086 -3.3090 C 0 0 0 0 0 0 0.2548 1.9822 -2.4754 C 0 0 0 0 0 0 3.3108 3.3520 -3.9885 F 0 0 0 0 0 0 -0.5756 3.8712 1.5795 N 0 0 0 0 0 0 0.7071 3.2455 1.8629 C 0 0 0 0 0 0 0.5375 2.0276 2.7893 C 0 0 0 0 0 0 1.8945 1.3789 3.1048 C 0 0 0 0 0 0 2.8731 2.3979 3.7110 C 0 0 0 0 0 0 3.0352 3.6216 2.7946 C 0 0 0 0 0 0 1.6764 4.2668 2.4790 C 0 0 0 0 0 0 -3.0701 3.7827 3.2943 C 0 0 0 0 0 0 -7.4804 2.3318 0.8574 H 0 0 0 0 0 0 -6.9837 1.0492 -0.2501 H 0 0 0 0 0 0 -6.9586 0.7628 1.4923 H 0 0 0 0 0 0 -5.5508 2.7667 2.8120 H 0 0 0 0 0 0 0.5811 4.8685 -0.6829 H 0 0 0 0 0 0 2.5782 5.0896 -2.1538 H 0 0 0 0 0 0 1.6070 1.3468 -4.0410 H 0 0 0 0 0 0 -0.3904 1.1207 -2.5718 H 0 0 0 0 0 0 -0.9858 4.3078 2.3919 H 0 0 0 0 0 0 1.1477 2.8911 0.9312 H 0 0 0 0 0 0 0.0569 2.3273 3.7209 H 0 0 0 0 0 0 -0.1169 1.2893 2.3241 H 0 0 0 0 0 0 2.3192 0.9633 2.1898 H 0 0 0 0 0 0 1.7566 0.5409 3.7887 H 0 0 0 0 0 0 3.8428 1.9281 3.8800 H 0 0 0 0 0 0 2.5110 2.7175 4.6892 H 0 0 0 0 0 0 3.5184 3.3203 1.8640 H 0 0 0 0 0 0 3.6953 4.3532 3.2615 H 0 0 0 0 0 0 1.8213 5.1021 1.7924 H 0 0 0 0 0 0 1.2528 4.6852 3.3927 H 0 0 0 0 0 0 -2.7454 4.7996 3.0727 H 0 0 0 0 0 0 -3.8436 3.8411 4.0599 H 0 0 0 0 0 0 -2.2323 3.2244 3.7120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC00320566 > 26.6669 > 6.56444e-05 > 1 > ZINC00320566-126 $$$$ ZINC00320566 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -6.9896 1.8867 0.4898 C 0 0 0 0 0 0 -5.5334 2.2574 0.6751 C 0 0 0 0 0 0 -5.0791 2.7939 1.9050 C 0 0 0 0 0 0 -3.7517 3.1293 2.0666 C 0 0 0 0 0 0 -2.9068 2.9232 0.9868 N 0 0 0 0 0 0 -1.5337 3.1595 0.8575 C 0 0 0 0 0 0 -1.2645 2.7564 -0.4475 C 0 0 0 0 0 0 -3.3902 2.4133 -0.1358 C 0 0 0 0 0 0 -4.6679 2.0785 -0.3217 N 0 0 0 0 0 0 -0.0540 2.7677 -1.2654 C 0 0 0 0 0 0 0.5789 3.9894 -1.5793 C 0 0 0 0 0 0 1.7453 4.0014 -2.3699 C 0 0 0 0 0 0 2.2812 2.7935 -2.8537 C 0 0 0 0 0 0 1.6504 1.5730 -2.5483 C 0 0 0 0 0 0 0.4836 1.5586 -1.7580 C 0 0 0 0 0 0 3.4004 2.8050 -3.6116 F 0 0 0 0 0 0 -0.7126 3.7007 1.8597 N 0 0 0 0 0 0 0.7118 3.3974 1.8994 C 0 0 0 0 0 0 0.9668 1.8999 2.1657 C 0 0 0 0 0 0 2.4721 1.5968 2.2188 C 0 0 0 0 0 0 3.1789 2.4639 3.2723 C 0 0 0 0 0 0 2.9127 3.9577 3.0287 C 0 0 0 0 0 0 1.4059 4.2545 2.9713 C 0 0 0 0 0 0 -3.2505 3.6976 3.3861 C 0 0 0 0 0 0 -7.6285 2.7592 0.6297 H 0 0 0 0 0 0 -7.1715 1.4939 -0.5116 H 0 0 0 0 0 0 -7.2857 1.1229 1.2094 H 0 0 0 0 0 0 -5.7852 2.9374 2.7217 H 0 0 0 0 0 0 0.1807 4.9220 -1.2049 H 0 0 0 0 0 0 2.2368 4.9343 -2.6068 H 0 0 0 0 0 0 2.0717 0.6504 -2.9216 H 0 0 0 0 0 0 0.0180 0.6126 -1.5222 H 0 0 0 0 0 0 -1.0506 4.1106 2.7205 H 0 0 0 0 0 0 1.1607 3.6644 0.9442 H 0 0 0 0 0 0 0.5061 1.6028 3.1089 H 0 0 0 0 0 0 0.5122 1.2827 1.3912 H 0 0 0 0 0 0 2.9169 1.7774 1.2388 H 0 0 0 0 0 0 2.6337 0.5409 2.4394 H 0 0 0 0 0 0 4.2525 2.2697 3.2558 H 0 0 0 0 0 0 2.8338 2.1866 4.2695 H 0 0 0 0 0 0 3.3828 4.2651 2.0933 H 0 0 0 0 0 0 3.3803 4.5511 3.8155 H 0 0 0 0 0 0 1.2581 5.3149 2.7609 H 0 0 0 0 0 0 0.9672 4.0662 3.9523 H 0 0 0 0 0 0 -2.8526 4.7037 3.2483 H 0 0 0 0 0 0 -4.0536 3.7645 4.1208 H 0 0 0 0 0 0 -2.4746 3.0603 3.8128 H 0 0 0 0 0 0 -2.4346 2.2871 -1.0377 N 0 3 0 0 0 0 -2.5424 1.9447 -1.9818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 10 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 48 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC00320566 > 42.1258 > 0.000126769 > 1 > ZINC00320566-127 $$$$ ZINC00320569 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.1850 8.2691 3.0603 C 0 0 0 0 0 0 -0.2120 7.2464 2.5175 C 0 0 0 0 0 0 1.0375 7.0454 3.1544 C 0 0 0 0 0 0 1.9283 6.1148 2.6672 C 0 0 0 0 0 0 1.5861 5.3892 1.5556 N 0 0 0 0 0 0 2.2001 4.3913 0.7906 C 0 0 0 0 0 0 1.3026 4.0710 -0.2073 C 0 0 0 0 0 0 0.1575 4.8485 -0.1034 N 0 0 0 0 0 0 0.3239 5.6270 0.9587 C 0 0 0 0 0 0 -0.5361 6.5396 1.4424 N 0 0 0 0 0 0 1.4232 3.1276 -1.3166 C 0 0 0 0 0 0 2.1903 3.4836 -2.4459 C 0 0 0 0 0 0 2.3347 2.5861 -3.5224 C 0 0 0 0 0 0 1.7091 1.3254 -3.4733 C 0 0 0 0 0 0 0.9412 0.9659 -2.3483 C 0 0 0 0 0 0 0.7962 1.8624 -1.2714 C 0 0 0 0 0 0 0.0631 1.4882 -0.1946 F 0 0 0 0 0 0 3.4978 3.9225 1.0712 N 0 0 0 0 0 0 3.8815 2.5569 0.7495 C 0 0 0 0 0 0 3.1180 1.5412 1.6208 C 0 0 0 0 0 0 3.5343 0.1011 1.2845 C 0 0 0 0 0 0 5.0524 -0.0892 1.4336 C 0 0 0 0 0 0 5.8245 0.9359 0.5870 C 0 0 0 0 0 0 5.3978 2.3739 0.9238 C 0 0 0 0 0 0 3.2653 5.8855 3.3498 C 0 0 0 0 0 0 -1.4652 8.0207 4.0838 H 0 0 0 0 0 0 -0.7364 9.2622 3.0518 H 0 0 0 0 0 0 -2.0935 8.3011 2.4575 H 0 0 0 0 0 0 1.2889 7.6297 4.0351 H 0 0 0 0 0 0 2.6714 4.4503 -2.4756 H 0 0 0 0 0 0 2.9246 2.8661 -4.3835 H 0 0 0 0 0 0 1.8166 0.6346 -4.2969 H 0 0 0 0 0 0 0.4595 0.0007 -2.3042 H 0 0 0 0 0 0 4.0595 4.3540 1.7899 H 0 0 0 0 0 0 3.6574 2.3636 -0.2987 H 0 0 0 0 0 0 3.3067 1.7388 2.6765 H 0 0 0 0 0 0 2.0424 1.6466 1.4792 H 0 0 0 0 0 0 3.2320 -0.1330 0.2627 H 0 0 0 0 0 0 3.0038 -0.5990 1.9306 H 0 0 0 0 0 0 5.3316 -1.1019 1.1404 H 0 0 0 0 0 0 5.3327 0.0163 2.4826 H 0 0 0 0 0 0 5.6461 0.7433 -0.4719 H 0 0 0 0 0 0 6.8969 0.8186 0.7455 H 0 0 0 0 0 0 5.9337 3.0715 0.2787 H 0 0 0 0 0 0 5.6904 2.6073 1.9483 H 0 0 0 0 0 0 3.3589 4.8449 3.6628 H 0 0 0 0 0 0 4.0846 6.1289 2.6728 H 0 0 0 0 0 0 3.3706 6.5090 4.2375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 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 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC00320569 > 38.6778 > 5.56439e-05 > 1 > ZINC00320569-128 $$$$ ZINC00320569 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.2846 7.8655 3.2635 C 0 0 0 0 0 0 -0.2732 6.9465 2.6118 C 0 0 0 0 0 0 1.0258 6.8031 3.1588 C 0 0 0 0 0 0 1.9400 5.9623 2.5606 C 0 0 0 0 0 0 1.5327 5.2857 1.4213 N 0 0 0 0 0 0 2.2212 4.3670 0.6215 C 0 0 0 0 0 0 1.3025 4.0464 -0.3753 C 0 0 0 0 0 0 0.3051 5.4605 0.9586 C 0 0 0 0 0 0 -0.6019 6.2646 1.5160 N 0 0 0 0 0 0 1.3977 3.2033 -1.5788 C 0 0 0 0 0 0 2.6244 3.1053 -2.2736 C 0 0 0 0 0 0 2.7371 2.3041 -3.4265 C 0 0 0 0 0 0 1.6176 1.5978 -3.9039 C 0 0 0 0 0 0 0.3863 1.6984 -3.2296 C 0 0 0 0 0 0 0.2747 2.4985 -2.0765 C 0 0 0 0 0 0 -0.9252 2.5973 -1.4529 F 0 0 0 0 0 0 3.5425 3.9453 0.8274 N 0 0 0 0 0 0 3.8265 2.5166 0.8371 C 0 0 0 0 0 0 3.4170 1.8786 2.1777 C 0 0 0 0 0 0 3.7321 0.3747 2.1920 C 0 0 0 0 0 0 5.2163 0.1126 1.8901 C 0 0 0 0 0 0 5.6350 0.7620 0.5614 C 0 0 0 0 0 0 5.3154 2.2650 0.5491 C 0 0 0 0 0 0 3.3356 5.7945 3.1426 C 0 0 0 0 0 0 -1.4855 7.5502 4.2877 H 0 0 0 0 0 0 -0.9143 8.8909 3.2837 H 0 0 0 0 0 0 -2.2297 7.8599 2.7185 H 0 0 0 0 0 0 1.2947 7.3589 4.0559 H 0 0 0 0 0 0 3.4936 3.6418 -1.9191 H 0 0 0 0 0 0 3.6831 2.2306 -3.9459 H 0 0 0 0 0 0 1.7018 0.9821 -4.7890 H 0 0 0 0 0 0 -0.4765 1.1622 -3.5984 H 0 0 0 0 0 0 4.2069 4.4697 1.3817 H 0 0 0 0 0 0 3.2533 2.0245 0.0518 H 0 0 0 0 0 0 3.9448 2.3592 3.0022 H 0 0 0 0 0 0 2.3517 2.0221 2.3608 H 0 0 0 0 0 0 3.1139 -0.1374 1.4531 H 0 0 0 0 0 0 3.4701 -0.0535 3.1605 H 0 0 0 0 0 0 5.4056 -0.9615 1.8550 H 0 0 0 0 0 0 5.8323 0.5044 2.7009 H 0 0 0 0 0 0 5.1186 0.2709 -0.2648 H 0 0 0 0 0 0 6.7012 0.6061 0.3915 H 0 0 0 0 0 0 5.5872 2.6828 -0.4214 H 0 0 0 0 0 0 5.9374 2.7697 1.2898 H 0 0 0 0 0 0 3.5159 4.7564 3.4236 H 0 0 0 0 0 0 4.0952 6.1088 2.4261 H 0 0 0 0 0 0 3.4671 6.3993 4.0404 H 0 0 0 0 0 0 0.1134 4.7319 -0.1239 N 0 3 0 0 0 0 -0.7444 4.6498 -0.6549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 10 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 48 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC00320569 > 45.4121 > 5.33666e-05 > 1 > ZINC00320569-129 $$$$ ZINC00320578 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.0490 9.8571 -0.6190 C 0 0 0 0 0 0 1.9282 8.8444 -0.6945 C 0 0 0 0 0 0 1.1353 8.7466 -1.8647 C 0 0 0 0 0 0 0.1142 7.8257 -1.9419 C 0 0 0 0 0 0 -0.1227 7.0088 -0.8671 N 0 0 0 0 0 0 -1.0232 5.9782 -0.5774 C 0 0 0 0 0 0 -0.7532 5.5804 0.7163 C 0 0 0 0 0 0 0.3290 6.2891 1.2210 N 0 0 0 0 0 0 0.6966 7.1491 0.2788 C 0 0 0 0 0 0 1.6924 8.0490 0.3411 N 0 0 0 0 0 0 -1.4240 4.5981 1.5763 C 0 0 0 0 0 0 -2.8201 4.4011 1.4927 C 0 0 0 0 0 0 -3.4608 3.4547 2.3166 C 0 0 0 0 0 0 -2.7063 2.7012 3.2363 C 0 0 0 0 0 0 -1.3158 2.8963 3.3316 C 0 0 0 0 0 0 -0.6786 3.8413 2.5067 C 0 0 0 0 0 0 -0.5924 2.1710 4.2165 F 0 0 0 0 0 0 -1.9906 5.5385 -1.4972 N 0 0 0 0 0 0 -2.0577 4.1165 -1.7980 C 0 0 0 0 0 0 -0.9053 3.6907 -2.7262 C 0 0 0 0 0 0 -0.9883 2.1931 -3.0608 C 0 0 0 0 0 0 -2.3505 1.8330 -3.6758 C 0 0 0 0 0 0 -3.5041 2.2678 -2.7574 C 0 0 0 0 0 0 -3.4172 3.7654 -2.4228 C 0 0 0 0 0 0 -0.7385 7.7123 -3.1934 C 0 0 0 0 0 0 2.6574 10.8669 -0.7406 H 0 0 0 0 0 0 3.5585 9.8038 0.3440 H 0 0 0 0 0 0 3.7832 9.6703 -1.4025 H 0 0 0 0 0 0 1.3397 9.4041 -2.7052 H 0 0 0 0 0 0 -3.3982 4.9800 0.7859 H 0 0 0 0 0 0 -4.5285 3.3087 2.2429 H 0 0 0 0 0 0 -3.1890 1.9741 3.8723 H 0 0 0 0 0 0 0.3885 3.9873 2.5886 H 0 0 0 0 0 0 -2.1846 6.1180 -2.3006 H 0 0 0 0 0 0 -1.9621 3.5486 -0.8728 H 0 0 0 0 0 0 -0.9335 4.2680 -3.6505 H 0 0 0 0 0 0 0.0554 3.9029 -2.2552 H 0 0 0 0 0 0 -0.8310 1.6094 -2.1526 H 0 0 0 0 0 0 -0.1851 1.9194 -3.7456 H 0 0 0 0 0 0 -2.4044 0.7590 -3.8586 H 0 0 0 0 0 0 -2.4534 2.3165 -4.6483 H 0 0 0 0 0 0 -3.4750 1.6877 -1.8339 H 0 0 0 0 0 0 -4.4616 2.0469 -3.2301 H 0 0 0 0 0 0 -4.2213 4.0316 -1.7353 H 0 0 0 0 0 0 -3.5774 4.3494 -3.3299 H 0 0 0 0 0 0 -1.7852 7.9090 -2.9606 H 0 0 0 0 0 0 -0.4271 8.4297 -3.9525 H 0 0 0 0 0 0 -0.6509 6.7150 -3.6246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC00320578 > 22.2664 > 7.36212e-05 > 1 > ZINC00320578-130 $$$$ ZINC00320578 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.8288 10.2053 -0.3910 C 0 0 0 0 0 0 1.8025 9.1082 -0.5792 C 0 0 0 0 0 0 1.1025 8.9810 -1.8042 C 0 0 0 0 0 0 0.1695 7.9794 -1.9685 C 0 0 0 0 0 0 -0.0455 7.1274 -0.8961 N 0 0 0 0 0 0 -0.9102 6.0344 -0.7713 C 0 0 0 0 0 0 -0.6737 5.5897 0.5264 C 0 0 0 0 0 0 0.6442 7.2939 0.2221 C 0 0 0 0 0 0 1.5526 8.2522 0.4106 N 0 0 0 0 0 0 -1.2544 4.5220 1.3349 C 0 0 0 0 0 0 -2.6294 4.5350 1.6523 C 0 0 0 0 0 0 -3.1857 3.5038 2.4351 C 0 0 0 0 0 0 -2.3672 2.4591 2.9074 C 0 0 0 0 0 0 -0.9949 2.4460 2.5968 C 0 0 0 0 0 0 -0.4390 3.4756 1.8152 C 0 0 0 0 0 0 -0.2048 1.4465 3.0490 F 0 0 0 0 0 0 -1.7873 5.5838 -1.7709 N 0 0 0 0 0 0 -2.1896 4.1848 -1.8314 C 0 0 0 0 0 0 -0.9899 3.2603 -2.1227 C 0 0 0 0 0 0 -1.4305 1.7904 -2.1980 C 0 0 0 0 0 0 -2.5362 1.5924 -3.2466 C 0 0 0 0 0 0 -3.7275 2.5252 -2.9777 C 0 0 0 0 0 0 -3.2806 3.9935 -2.8983 C 0 0 0 0 0 0 -0.5812 7.8268 -3.2831 C 0 0 0 0 0 0 2.3692 11.1862 -0.5158 H 0 0 0 0 0 0 3.2698 10.1650 0.6061 H 0 0 0 0 0 0 3.6343 10.1061 -1.1191 H 0 0 0 0 0 0 1.3086 9.6781 -2.6152 H 0 0 0 0 0 0 -3.2657 5.3290 1.2859 H 0 0 0 0 0 0 -4.2405 3.5096 2.6727 H 0 0 0 0 0 0 -2.7883 1.6645 3.5071 H 0 0 0 0 0 0 0.6144 3.4409 1.5794 H 0 0 0 0 0 0 -1.9938 6.0883 -2.6230 H 0 0 0 0 0 0 -2.6288 3.8977 -0.8775 H 0 0 0 0 0 0 -0.5181 3.5435 -3.0647 H 0 0 0 0 0 0 -0.2256 3.3576 -1.3521 H 0 0 0 0 0 0 -1.7911 1.4655 -1.2207 H 0 0 0 0 0 0 -0.5762 1.1554 -2.4362 H 0 0 0 0 0 0 -2.8692 0.5534 -3.2457 H 0 0 0 0 0 0 -2.1368 1.7840 -4.2437 H 0 0 0 0 0 0 -4.2126 2.2387 -2.0434 H 0 0 0 0 0 0 -4.4771 2.4051 -3.7610 H 0 0 0 0 0 0 -4.1453 4.6187 -2.6706 H 0 0 0 0 0 0 -2.9156 4.3091 -3.8769 H 0 0 0 0 0 0 -1.6536 7.9585 -3.1343 H 0 0 0 0 0 0 -0.2612 8.5717 -4.0124 H 0 0 0 0 0 0 -0.3979 6.8451 -3.7224 H 0 0 0 0 0 0 0.3051 6.3844 1.1167 N 0 3 0 0 0 0 0.6686 6.3033 2.0557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 10 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 48 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC00320578 > 38.4963 > 0.000101335 > 1 > ZINC00320578-131 $$$$ ZINC00328713 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.5167 1.8488 -1.2254 C 0 0 0 0 0 0 -1.2529 2.2021 -0.4681 C 0 0 0 0 0 0 -0.6269 1.2391 0.3493 C 0 0 0 0 0 0 0.5445 1.5693 1.0568 C 0 0 0 0 0 0 1.0959 2.8599 0.9473 C 0 0 0 0 0 0 0.4861 3.8242 0.1129 C 0 0 0 0 0 0 -0.7005 3.4954 -0.5757 C 0 0 0 0 0 0 0.9715 5.1571 0.0220 N 0 0 0 0 0 0 2.2302 5.5927 -0.2696 C 0 0 0 0 0 0 3.4915 4.5989 -0.7560 S 0 0 0 0 0 0 2.2330 6.9491 -0.1343 N 0 0 0 0 0 0 3.2132 7.8700 -0.2574 C 0 0 0 0 0 0 4.4108 7.6644 -0.4446 O 0 0 0 0 0 0 2.7265 9.2743 -0.0374 C 0 0 0 0 0 0 1.4844 9.7073 -0.5567 C 0 0 0 0 0 0 1.0475 11.0283 -0.3432 C 0 0 0 0 0 0 1.8466 11.9368 0.3808 C 0 0 0 0 0 0 3.0997 11.5173 0.8863 C 0 0 0 0 0 0 3.5326 10.1923 0.6685 C 0 0 0 0 0 0 3.9935 12.4735 1.6557 C 0 0 0 0 0 0 1.3539 13.3569 0.5944 C 0 0 0 0 0 0 -3.3953 2.0934 -0.6281 H 0 0 0 0 0 0 -2.5742 2.3985 -2.1654 H 0 0 0 0 0 0 -2.5459 0.7840 -1.4590 H 0 0 0 0 0 0 -1.0412 0.2449 0.4389 H 0 0 0 0 0 0 1.0231 0.8322 1.6850 H 0 0 0 0 0 0 1.9918 3.1013 1.5015 H 0 0 0 0 0 0 -1.1853 4.2305 -1.2013 H 0 0 0 0 0 0 0.2515 5.8523 0.1197 H 0 0 0 0 0 0 1.3658 7.3785 0.1289 H 0 0 0 0 0 0 0.8643 9.0413 -1.1389 H 0 0 0 0 0 0 0.0970 11.3452 -0.7486 H 0 0 0 0 0 0 4.4936 9.8681 1.0453 H 0 0 0 0 0 0 4.2564 13.3316 1.0369 H 0 0 0 0 0 0 3.4881 12.8325 2.5523 H 0 0 0 0 0 0 4.9206 11.9905 1.9657 H 0 0 0 0 0 0 2.0404 14.0708 0.1387 H 0 0 0 0 0 0 0.3701 13.5098 0.1502 H 0 0 0 0 0 0 1.2779 13.5793 1.6588 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 8 1 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 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00328713 > 16.4134 > 9.84716e-05 > 1 > ZINC00328713-132 $$$$ ZINC00328721 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -10.1932 6.5029 -0.8053 C 0 0 0 0 0 0 -9.2043 5.3528 -0.7410 C 0 0 0 0 0 0 -7.9621 5.4705 -1.3977 C 0 0 0 0 0 0 -7.0301 4.4163 -1.3552 C 0 0 0 0 0 0 -7.3266 3.2307 -0.6436 C 0 0 0 0 0 0 -8.5791 3.1085 -0.0053 C 0 0 0 0 0 0 -9.5169 4.1619 -0.0438 C 0 0 0 0 0 0 -10.8516 3.9940 0.6599 C 0 0 0 0 0 0 -6.3478 2.0921 -0.5889 C 0 0 0 0 0 0 -6.7594 0.9338 -0.6088 O 0 0 0 0 0 0 -5.0704 2.5042 -0.4399 N 0 0 0 0 0 0 -3.8893 1.8257 -0.3967 C 0 0 0 0 0 0 -3.6305 0.1824 -0.6143 S 0 0 0 0 0 0 -2.9103 2.7353 -0.1271 N 0 0 0 0 0 0 -1.5008 2.5528 -0.1039 C 0 0 0 0 0 0 -0.7980 1.9993 -1.1963 C 0 0 0 0 0 0 0.6045 1.8959 -1.1551 C 0 0 0 0 0 0 1.3230 2.3593 -0.0335 C 0 0 0 0 0 0 0.6254 2.9367 1.0541 C 0 0 0 0 0 0 -0.7814 3.0374 1.0075 C 0 0 0 0 0 0 1.3694 3.4470 2.2755 C 0 0 0 0 0 0 2.8354 2.2287 -0.0135 C 0 0 0 0 0 0 -10.4318 6.8587 0.1971 H 0 0 0 0 0 0 -9.7922 7.3438 -1.3716 H 0 0 0 0 0 0 -11.1166 6.1845 -1.2896 H 0 0 0 0 0 0 -7.7219 6.3691 -1.9480 H 0 0 0 0 0 0 -6.0979 4.5235 -1.8908 H 0 0 0 0 0 0 -8.8158 2.1921 0.5189 H 0 0 0 0 0 0 -10.9771 4.7555 1.4297 H 0 0 0 0 0 0 -11.6721 4.0806 -0.0526 H 0 0 0 0 0 0 -10.9294 3.0179 1.1396 H 0 0 0 0 0 0 -5.0184 3.5026 -0.3600 H 0 0 0 0 0 0 -3.2021 3.6413 0.1981 H 0 0 0 0 0 0 -1.3287 1.6441 -2.0679 H 0 0 0 0 0 0 1.1233 1.4551 -1.9938 H 0 0 0 0 0 0 -1.3118 3.4773 1.8392 H 0 0 0 0 0 0 2.0725 4.2314 1.9948 H 0 0 0 0 0 0 0.6857 3.8602 3.0172 H 0 0 0 0 0 0 1.9242 2.6367 2.7490 H 0 0 0 0 0 0 3.3033 3.2092 0.0747 H 0 0 0 0 0 0 3.1538 1.6136 0.8283 H 0 0 0 0 0 0 3.2069 1.7619 -0.9261 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 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 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 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00328721 > 13.2317 > 7.93402e-05 > 1 > ZINC00328721-133 $$$$ ZINC00328723 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.0166 -1.0711 0.8987 C 0 0 0 0 0 0 -0.3852 0.3003 0.3454 C 0 0 0 0 0 0 -0.8070 1.2547 1.4455 C 0 0 0 0 0 0 -2.1543 1.3125 1.8566 C 0 0 0 0 0 0 -2.5462 2.2007 2.8768 C 0 0 0 0 0 0 -1.5975 3.0498 3.4837 C 0 0 0 0 0 0 -0.2426 2.9713 3.0888 C 0 0 0 0 0 0 0.1481 2.0836 2.0683 C 0 0 0 0 0 0 -2.0250 3.8860 4.5507 N 0 0 0 0 0 0 -1.8180 5.2220 4.7280 C 0 0 0 0 0 0 -1.1145 6.2346 3.5901 S 0 0 0 0 0 0 -2.3238 5.5536 5.9497 N 0 0 0 0 0 0 -2.3453 6.7165 6.6362 C 0 0 0 0 0 0 -1.8021 7.7753 6.3274 O 0 0 0 0 0 0 -3.0508 6.6018 7.9577 C 0 0 0 0 0 0 -4.2445 5.8544 8.0867 C 0 0 0 0 0 0 -4.8930 5.7622 9.3327 C 0 0 0 0 0 0 -4.3665 6.4211 10.4626 C 0 0 0 0 0 0 -3.1838 7.1874 10.3375 C 0 0 0 0 0 0 -2.5387 7.2769 9.0859 C 0 0 0 0 0 0 -2.5982 7.9238 11.5290 C 0 0 0 0 0 0 -5.0870 6.3083 11.7942 C 0 0 0 0 0 0 0.8538 -0.9846 1.5919 H 0 0 0 0 0 0 -0.8119 -1.5381 1.4319 H 0 0 0 0 0 0 0.3174 -1.7429 0.0947 H 0 0 0 0 0 0 0.4467 0.7362 -0.2097 H 0 0 0 0 0 0 -1.2022 0.1897 -0.3687 H 0 0 0 0 0 0 -2.8914 0.6753 1.3900 H 0 0 0 0 0 0 -3.5828 2.2320 3.1780 H 0 0 0 0 0 0 0.5032 3.5953 3.5603 H 0 0 0 0 0 0 1.1849 2.0428 1.7674 H 0 0 0 0 0 0 -2.6182 3.4170 5.2136 H 0 0 0 0 0 0 -2.7474 4.8146 6.4789 H 0 0 0 0 0 0 -4.6857 5.3624 7.2321 H 0 0 0 0 0 0 -5.8059 5.1895 9.4148 H 0 0 0 0 0 0 -1.6386 7.8682 8.9821 H 0 0 0 0 0 0 -3.3147 8.6458 11.9212 H 0 0 0 0 0 0 -2.3399 7.2231 12.3230 H 0 0 0 0 0 0 -1.6935 8.4679 11.2562 H 0 0 0 0 0 0 -5.4084 7.2917 12.1379 H 0 0 0 0 0 0 -5.9717 5.6759 11.7179 H 0 0 0 0 0 0 -4.4305 5.8744 12.5486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 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 34 1 0 0 0 17 18 1 0 0 0 17 35 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 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00328723 > 13.5292 > 7.11972e-05 > 1 > ZINC00328723-134 $$$$ ZINC00328728 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -6.0445 6.3499 0.8418 C 0 0 0 0 0 0 -7.1768 5.3384 0.7961 C 0 0 0 0 0 0 -8.4363 5.6890 1.3243 C 0 0 0 0 0 0 -9.5014 4.7709 1.2897 C 0 0 0 0 0 0 -9.3135 3.4944 0.7295 C 0 0 0 0 0 0 -8.0602 3.1277 0.1973 C 0 0 0 0 0 0 -6.9917 4.0585 0.2169 C 0 0 0 0 0 0 -5.7110 3.6800 -0.2661 N 0 0 0 0 0 0 -5.2371 3.8169 -1.5355 C 0 0 0 0 0 0 -6.1211 4.4789 -2.7980 S 0 0 0 0 0 0 -3.9714 3.3132 -1.5598 N 0 0 0 0 0 0 -3.0392 3.2579 -2.5348 C 0 0 0 0 0 0 -3.0953 3.7735 -3.6495 O 0 0 0 0 0 0 -1.7836 2.5546 -2.1034 C 0 0 0 0 0 0 -1.8365 1.3860 -1.3087 C 0 0 0 0 0 0 -0.6489 0.7392 -0.9176 C 0 0 0 0 0 0 0.6049 1.2421 -1.3216 C 0 0 0 0 0 0 0.6657 2.3992 -2.1336 C 0 0 0 0 0 0 -0.5279 3.0428 -2.5230 C 0 0 0 0 0 0 1.9975 2.9584 -2.6012 C 0 0 0 0 0 0 1.8706 0.5239 -0.8891 C 0 0 0 0 0 0 -7.8851 1.7431 -0.4022 C 0 0 0 0 0 0 -5.7426 6.6204 -0.1707 H 0 0 0 0 0 0 -6.3449 7.2630 1.3558 H 0 0 0 0 0 0 -5.1809 5.9382 1.3633 H 0 0 0 0 0 0 -8.5949 6.6667 1.7554 H 0 0 0 0 0 0 -10.4656 5.0475 1.6911 H 0 0 0 0 0 0 -10.1405 2.7998 0.7078 H 0 0 0 0 0 0 -5.1034 3.3003 0.4392 H 0 0 0 0 0 0 -3.6333 2.9028 -0.7096 H 0 0 0 0 0 0 -2.7836 0.9624 -1.0075 H 0 0 0 0 0 0 -0.7058 -0.1544 -0.3123 H 0 0 0 0 0 0 -0.4881 3.9229 -3.1509 H 0 0 0 0 0 0 2.5356 2.2178 -3.1932 H 0 0 0 0 0 0 1.8621 3.8450 -3.2213 H 0 0 0 0 0 0 2.6159 3.2385 -1.7484 H 0 0 0 0 0 0 2.4237 0.1696 -1.7592 H 0 0 0 0 0 0 2.5139 1.1933 -0.3177 H 0 0 0 0 0 0 1.6461 -0.3393 -0.2621 H 0 0 0 0 0 0 -7.0537 1.2208 0.0704 H 0 0 0 0 0 0 -8.7811 1.1359 -0.2733 H 0 0 0 0 0 0 -7.6845 1.8204 -1.4713 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 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 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 31 1 0 0 0 16 17 1 0 0 0 16 32 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 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00328728 > 9.70902 > 6.04896e-05 > 1 > ZINC00328728-135 $$$$ ZINC00328739 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.3321 13.3177 0.8016 C 0 0 0 0 0 0 1.8446 11.8886 0.8060 C 0 0 0 0 0 0 1.0814 10.8816 1.4318 C 0 0 0 0 0 0 1.5371 9.5498 1.4516 C 0 0 0 0 0 0 2.7620 9.2061 0.8340 C 0 0 0 0 0 0 3.5329 10.2203 0.2271 C 0 0 0 0 0 0 3.0809 11.5566 0.2035 C 0 0 0 0 0 0 3.9365 12.6182 -0.4642 C 0 0 0 0 0 0 3.2685 7.7917 0.8469 C 0 0 0 0 0 0 4.4738 7.5776 0.9606 O 0 0 0 0 0 0 2.2911 6.8816 0.6465 N 0 0 0 0 0 0 2.2994 5.5188 0.6291 C 0 0 0 0 0 0 3.5836 4.4869 0.9467 S 0 0 0 0 0 0 1.0443 5.1109 0.2864 N 0 0 0 0 0 0 0.5094 3.7933 0.2424 C 0 0 0 0 0 0 0.5945 2.9090 1.3408 C 0 0 0 0 0 0 -0.0008 1.6363 1.2687 C 0 0 0 0 0 0 -0.7010 1.2449 0.1115 C 0 0 0 0 0 0 -0.8172 2.1315 -0.9876 C 0 0 0 0 0 0 -0.2149 3.4031 -0.9033 C 0 0 0 0 0 0 -1.4927 1.8391 -2.1524 O 0 0 0 0 0 0 -2.0556 0.5427 -2.2922 C 0 0 0 0 0 0 1.2137 13.6783 -0.2203 H 0 0 0 0 0 0 0.3647 13.3971 1.2979 H 0 0 0 0 0 0 2.0295 13.9740 1.3227 H 0 0 0 0 0 0 0.1444 11.1290 1.9104 H 0 0 0 0 0 0 0.9448 8.8044 1.9624 H 0 0 0 0 0 0 4.4814 9.9618 -0.2245 H 0 0 0 0 0 0 3.3942 13.0861 -1.2859 H 0 0 0 0 0 0 4.2157 13.3902 0.2531 H 0 0 0 0 0 0 4.8552 12.1931 -0.8695 H 0 0 0 0 0 0 1.4061 7.3286 0.4944 H 0 0 0 0 0 0 0.4248 5.8077 -0.0923 H 0 0 0 0 0 0 1.1219 3.1965 2.2395 H 0 0 0 0 0 0 0.0810 0.9583 2.1056 H 0 0 0 0 0 0 -1.1432 0.2605 0.0947 H 0 0 0 0 0 0 -0.3062 4.0748 -1.7440 H 0 0 0 0 0 0 -2.5255 0.4583 -3.2720 H 0 0 0 0 0 0 -1.2918 -0.2333 -2.2254 H 0 0 0 0 0 0 -2.8250 0.3593 -1.5412 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 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 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 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00328739 > 19.6356 > 9.05405e-05 > 1 > ZINC00328739-136 $$$$ ZINC00328742 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.6822 0.4300 -0.0226 C 0 0 0 0 0 0 0.6669 1.5520 0.1015 C 0 0 0 0 0 0 -0.4808 1.5406 -0.7176 C 0 0 0 0 0 0 -1.4349 2.5713 -0.6230 C 0 0 0 0 0 0 -1.2568 3.6251 0.3033 C 0 0 0 0 0 0 -0.0968 3.6437 1.1065 C 0 0 0 0 0 0 0.8626 2.6131 1.0167 C 0 0 0 0 0 0 2.0947 2.6662 1.9021 C 0 0 0 0 0 0 -2.2603 4.7377 0.4172 C 0 0 0 0 0 0 -1.8750 5.8838 0.6407 O 0 0 0 0 0 0 -3.5366 4.3063 0.3260 N 0 0 0 0 0 0 -4.7298 4.9644 0.3348 C 0 0 0 0 0 0 -4.9961 6.6197 0.4022 S 0 0 0 0 0 0 -5.7053 4.0142 0.2959 N 0 0 0 0 0 0 -7.1195 4.1446 0.2248 C 0 0 0 0 0 0 -7.7721 5.0293 -0.6649 C 0 0 0 0 0 0 -9.1770 5.0745 -0.7154 C 0 0 0 0 0 0 -9.9358 4.2205 0.1048 C 0 0 0 0 0 0 -9.2910 3.3125 0.9663 C 0 0 0 0 0 0 -7.8756 3.2591 1.0257 C 0 0 0 0 0 0 -7.1710 2.3763 1.8210 O 0 0 0 0 0 0 -7.9014 1.5696 2.7338 C 0 0 0 0 0 0 2.6514 0.8254 -0.3272 H 0 0 0 0 0 0 1.8013 -0.0849 0.9308 H 0 0 0 0 0 0 1.3745 -0.3073 -0.7643 H 0 0 0 0 0 0 -0.6303 0.7434 -1.4319 H 0 0 0 0 0 0 -2.2908 2.5506 -1.2820 H 0 0 0 0 0 0 0.0513 4.4621 1.7985 H 0 0 0 0 0 0 2.9996 2.6994 1.2951 H 0 0 0 0 0 0 2.0894 3.5506 2.5398 H 0 0 0 0 0 0 2.1403 1.7892 2.5477 H 0 0 0 0 0 0 -3.5780 3.3090 0.2267 H 0 0 0 0 0 0 -5.4349 3.0749 0.5395 H 0 0 0 0 0 0 -7.2039 5.6812 -1.3122 H 0 0 0 0 0 0 -9.6697 5.7644 -1.3854 H 0 0 0 0 0 0 -11.0151 4.2557 0.0663 H 0 0 0 0 0 0 -9.9078 2.6626 1.5670 H 0 0 0 0 0 0 -8.5608 0.8748 2.2121 H 0 0 0 0 0 0 -7.2053 0.9783 3.3286 H 0 0 0 0 0 0 -8.4886 2.1779 3.4233 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 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 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 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00328742 > 11.7178 > 0.000112519 > 1 > ZINC00328742-137 $$$$ ZINC00328753 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 2.1537 -10.1986 0.1929 C 0 0 0 0 0 0 2.7831 -8.8324 -0.0132 C 0 0 0 0 0 0 2.0280 -7.8066 -0.6179 C 0 0 0 0 0 0 2.5908 -6.5327 -0.8227 C 0 0 0 0 0 0 3.9180 -6.2654 -0.4139 C 0 0 0 0 0 0 4.6773 -7.3006 0.1718 C 0 0 0 0 0 0 4.1183 -8.5791 0.3803 C 0 0 0 0 0 0 4.9659 -9.6651 1.0183 C 0 0 0 0 0 0 4.5391 -4.9140 -0.6264 C 0 0 0 0 0 0 5.7292 -4.8305 -0.9233 O 0 0 0 0 0 0 3.6849 -3.8982 -0.3770 N 0 0 0 0 0 0 3.8141 -2.5461 -0.4895 C 0 0 0 0 0 0 5.1174 -1.6761 -1.0886 S 0 0 0 0 0 0 2.6677 -1.9875 -0.0071 N 0 0 0 0 0 0 2.2636 -0.6249 -0.0202 C 0 0 0 0 0 0 2.2310 0.1381 -1.2073 C 0 0 0 0 0 0 1.7665 1.4667 -1.1852 C 0 0 0 0 0 0 1.3057 2.0573 0.0154 C 0 0 0 0 0 0 1.3206 1.2738 1.1939 C 0 0 0 0 0 0 1.7867 -0.0547 1.1757 C 0 0 0 0 0 0 0.8565 3.3393 0.0348 N 0 0 0 0 0 0 1.1249 4.2864 -1.0452 C 0 0 0 0 0 0 0.0896 3.8975 1.1460 C 0 0 0 0 0 0 2.1546 -10.4646 1.2501 H 0 0 0 0 0 0 1.1211 -10.2198 -0.1560 H 0 0 0 0 0 0 2.7074 -10.9598 -0.3571 H 0 0 0 0 0 0 1.0134 -7.9963 -0.9384 H 0 0 0 0 0 0 1.9981 -5.7744 -1.3138 H 0 0 0 0 0 0 5.7006 -7.1034 0.4626 H 0 0 0 0 0 0 4.5103 -10.0110 1.9462 H 0 0 0 0 0 0 5.0689 -10.5148 0.3432 H 0 0 0 0 0 0 5.9675 -9.3033 1.2525 H 0 0 0 0 0 0 2.7966 -4.2413 -0.0620 H 0 0 0 0 0 0 2.0541 -2.5848 0.5211 H 0 0 0 0 0 0 2.5669 -0.2862 -2.1423 H 0 0 0 0 0 0 1.7625 2.0167 -2.1132 H 0 0 0 0 0 0 0.9860 1.6821 2.1347 H 0 0 0 0 0 0 1.7879 -0.6230 2.0938 H 0 0 0 0 0 0 0.4670 4.0946 -1.8937 H 0 0 0 0 0 0 0.9758 5.3200 -0.7306 H 0 0 0 0 0 0 2.1583 4.2041 -1.3851 H 0 0 0 0 0 0 0.7478 4.1320 1.9835 H 0 0 0 0 0 0 -0.4335 4.8118 0.8629 H 0 0 0 0 0 0 -0.6678 3.1913 1.4888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00328753 > 12.3018 > 5.70882e-05 > 1 > ZINC00328753-138 $$$$ ZINC00337438 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.4088 6.6510 -4.9664 C 0 0 0 0 0 0 2.6899 7.5117 -5.0188 C 0 0 0 0 0 0 2.2994 8.9574 -5.3708 C 0 0 0 0 0 0 3.6840 6.9942 -6.0802 C 0 0 0 0 0 0 3.3020 7.6236 -3.7265 O 0 0 0 0 0 0 3.7865 6.5766 -3.0223 C 0 0 0 0 0 0 3.8208 5.4083 -3.4006 O 0 0 0 0 0 0 4.2088 7.0491 -1.7969 N 0 0 0 0 0 0 4.6642 6.1777 -0.7215 C 0 0 1 0 0 0 5.0910 5.2590 -1.1322 H 0 0 0 0 0 0 5.7491 6.8689 0.1257 C 0 0 0 0 0 0 5.1073 7.1553 1.4843 C 0 0 0 0 0 0 4.0856 6.0349 1.6536 C 0 0 0 0 0 0 3.5044 5.8547 0.2462 C 0 0 2 0 0 0 2.7395 6.6263 0.1417 H 0 0 0 0 0 0 2.8707 4.5166 -0.0135 C 0 0 0 0 0 0 3.3174 3.2847 0.4001 C 0 0 0 0 0 0 2.4538 2.3101 -0.0724 N 0 0 0 0 0 0 2.5645 1.3186 0.0819 H 0 0 0 0 0 0 1.4367 2.8748 -0.8133 C 0 0 0 0 0 0 1.6803 4.2783 -0.7902 C 0 0 0 0 0 0 0.7680 5.1024 -1.4924 C 0 0 0 0 0 0 -0.3342 4.5546 -2.1825 C 0 0 0 0 0 0 -0.5489 3.1619 -2.1836 C 0 0 0 0 0 0 0.3402 2.3164 -1.4955 C 0 0 0 0 0 0 0.0886 0.6082 -1.4882 Cl 0 0 0 0 0 0 0.7189 7.0120 -4.2033 H 0 0 0 0 0 0 0.8831 6.6679 -5.9213 H 0 0 0 0 0 0 1.6244 5.6058 -4.7421 H 0 0 0 0 0 0 3.1740 9.6083 -5.4010 H 0 0 0 0 0 0 1.8142 9.0136 -6.3458 H 0 0 0 0 0 0 1.6088 9.3722 -4.6357 H 0 0 0 0 0 0 3.9705 5.9574 -5.9031 H 0 0 0 0 0 0 3.2499 7.0358 -7.0794 H 0 0 0 0 0 0 4.5972 7.5897 -6.0920 H 0 0 0 0 0 0 4.1080 8.0389 -1.6440 H 0 0 0 0 0 0 6.1552 7.7702 -0.3356 H 0 0 0 0 0 0 6.5852 6.1812 0.2626 H 0 0 0 0 0 0 4.5961 8.1186 1.4563 H 0 0 0 0 0 0 5.8360 7.1877 2.2950 H 0 0 0 0 0 0 3.3215 6.2580 2.3990 H 0 0 0 0 0 0 4.6100 5.1358 1.9771 H 0 0 0 0 0 0 4.1874 3.0250 0.9874 H 0 0 0 0 0 0 0.9324 6.1692 -1.5038 H 0 0 0 0 0 0 -1.0144 5.2034 -2.7158 H 0 0 0 0 0 0 -1.3913 2.7397 -2.7122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 M END > ZINC00337438 > 9_S_8_14_11_10 > 14_R_9_16_13_15 > 8.12905 > 0.000130665 > 1 > 9_S_8_14_11_10 > 14_R_9_16_13_15 > 9_S_8_14_11_10 > 14_R_9_16_13_15 > ZINC00337438-139 $$$$ ZINC00342164 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 6.3430 1.7752 -2.1985 C 0 0 0 0 0 0 6.0017 0.7405 -1.1347 C 0 0 0 0 0 0 6.6783 -0.4985 -1.1684 C 0 0 0 0 0 0 6.4030 -1.4934 -0.2132 C 0 0 0 0 0 0 5.4501 -1.2563 0.7920 C 0 0 0 0 0 0 4.7697 -0.0252 0.8359 C 0 0 0 0 0 0 5.0271 0.9824 -0.1254 C 0 0 0 0 0 0 4.2754 2.2849 -0.0346 C 0 0 0 0 0 0 4.8784 3.3543 -0.0984 O 0 0 0 0 0 0 2.9423 2.1002 0.0765 N 0 0 0 0 0 0 1.9028 2.9746 0.1887 C 0 0 0 0 0 0 1.9647 4.6479 0.2965 S 0 0 0 0 0 0 0.7569 2.2375 0.2414 N 0 0 0 0 0 0 -0.5932 2.6821 0.2589 C 0 0 0 0 0 0 -1.4633 2.1383 1.2267 C 0 0 0 0 0 0 -2.8255 2.5017 1.2451 C 0 0 0 0 0 0 -3.3251 3.3982 0.2789 C 0 0 0 0 0 0 -2.4669 3.9299 -0.7046 C 0 0 0 0 0 0 -1.1063 3.5625 -0.7206 C 0 0 0 0 0 0 -3.0028 4.8915 -1.7451 C 0 0 0 0 0 0 -3.7521 1.9285 2.2977 C 0 0 0 0 0 0 6.8695 2.6197 -1.7517 H 0 0 0 0 0 0 6.9859 1.3567 -2.9732 H 0 0 0 0 0 0 5.4428 2.1506 -2.6862 H 0 0 0 0 0 0 7.4204 -0.6933 -1.9297 H 0 0 0 0 0 0 6.9316 -2.4353 -0.2473 H 0 0 0 0 0 0 5.2506 -2.0153 1.5351 H 0 0 0 0 0 0 4.0605 0.1477 1.6330 H 0 0 0 0 0 0 2.7099 1.1251 0.0382 H 0 0 0 0 0 0 0.8512 1.2434 0.3604 H 0 0 0 0 0 0 -1.0865 1.4490 1.9680 H 0 0 0 0 0 0 -4.3690 3.6781 0.2908 H 0 0 0 0 0 0 -0.4545 3.9642 -1.4834 H 0 0 0 0 0 0 -3.2957 4.3497 -2.6445 H 0 0 0 0 0 0 -3.8722 5.4312 -1.3688 H 0 0 0 0 0 0 -2.2448 5.6269 -2.0174 H 0 0 0 0 0 0 -4.2005 1.0012 1.9407 H 0 0 0 0 0 0 -3.2114 1.7176 3.2208 H 0 0 0 0 0 0 -4.5537 2.6294 2.5329 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 28 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 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 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 21 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00342164 > 26.9193 > 0.00012067 > 1 > ZINC00342164-140 $$$$ ZINC00342217 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 10.6081 -6.6393 -0.6127 C 0 0 0 0 0 0 10.0620 -5.7193 0.4842 C 0 0 0 0 0 0 8.5681 -5.4981 0.3466 C 0 0 0 0 0 0 7.6626 -6.3647 0.9911 C 0 0 0 0 0 0 6.2750 -6.1657 0.8556 C 0 0 0 0 0 0 5.7765 -5.0929 0.0846 C 0 0 0 0 0 0 6.6903 -4.2385 -0.5782 C 0 0 0 0 0 0 8.0782 -4.4386 -0.4433 C 0 0 0 0 0 0 4.2926 -4.8999 -0.0523 C 0 0 0 0 0 0 3.5547 -5.8817 -0.1033 O 0 0 0 0 0 0 3.9260 -3.6001 -0.0287 N 0 0 0 0 0 0 2.7119 -2.9908 -0.1431 C 0 0 0 0 0 0 1.2258 -3.6968 -0.4711 S 0 0 0 0 0 0 2.9116 -1.6505 0.0100 N 0 0 0 0 0 0 1.9493 -0.6042 0.0572 C 0 0 0 0 0 0 0.8643 -0.6241 0.9631 C 0 0 0 0 0 0 -0.0302 0.4615 1.0215 C 0 0 0 0 0 0 0.1602 1.5841 0.1946 C 0 0 0 0 0 0 1.2489 1.6099 -0.7156 C 0 0 0 0 0 0 2.1467 0.5263 -0.7630 C 0 0 0 0 0 0 1.4566 2.6831 -1.5520 O 0 0 0 0 0 0 0.3273 3.5372 -1.6989 C 0 0 0 0 0 0 -0.2658 3.8431 -0.3147 C 0 0 0 0 0 0 -0.7218 2.6363 0.2864 O 0 0 0 0 0 0 11.6818 -6.7887 -0.4986 H 0 0 0 0 0 0 10.1296 -7.6186 -0.5779 H 0 0 0 0 0 0 10.4330 -6.2182 -1.6031 H 0 0 0 0 0 0 10.5741 -4.7567 0.4520 H 0 0 0 0 0 0 10.2746 -6.1447 1.4659 H 0 0 0 0 0 0 8.0278 -7.1906 1.5851 H 0 0 0 0 0 0 5.5870 -6.8413 1.3461 H 0 0 0 0 0 0 6.3397 -3.4371 -1.2122 H 0 0 0 0 0 0 8.7680 -3.7849 -0.9582 H 0 0 0 0 0 0 4.7178 -3.0046 0.1267 H 0 0 0 0 0 0 3.8627 -1.3224 0.0139 H 0 0 0 0 0 0 0.7077 -1.4721 1.6147 H 0 0 0 0 0 0 -0.8619 0.4375 1.7098 H 0 0 0 0 0 0 2.9757 0.5660 -1.4535 H 0 0 0 0 0 0 0.6419 4.4581 -2.1901 H 0 0 0 0 0 0 -0.4150 3.0638 -2.3433 H 0 0 0 0 0 0 0.4755 4.3198 0.3282 H 0 0 0 0 0 0 -1.1061 4.5315 -0.4049 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 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 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00342217 > 24.7824 > 0.0001077 > 1 > ZINC00342217-141 $$$$ ZINC00353372 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 4.2178 -0.0952 0.8381 C 0 0 0 0 0 0 2.9078 0.4210 0.8675 C 0 0 0 0 0 0 2.5183 1.4484 -0.0267 C 0 0 0 0 0 0 3.4718 1.9456 -0.9497 C 0 0 0 0 0 0 4.7814 1.4286 -0.9772 C 0 0 0 0 0 0 5.1548 0.4084 -0.0835 C 0 0 0 0 0 0 5.9277 2.0443 -2.1093 Cl 0 0 0 0 0 0 1.1848 1.9735 0.0019 N 0 0 0 0 0 0 0.0713 1.2191 0.0152 C 0 0 0 0 0 0 0.0185 -0.0112 0.0012 O 0 0 0 0 0 0 -1.1896 2.0779 0.0442 C 0 0 2 0 0 0 -1.6746 1.9151 1.0072 H 0 0 0 0 0 0 -2.1919 1.7345 -1.0931 C 0 0 1 0 0 0 -1.6503 1.4757 -2.0056 H 0 0 0 0 0 0 -3.1926 0.6097 -0.7901 C 0 0 0 0 0 0 -4.4222 0.9418 -1.6498 C 0 0 0 0 0 0 -4.4804 2.4748 -1.7090 C 0 0 0 0 0 0 -3.0620 2.9136 -1.4439 C 0 0 0 0 0 0 -2.5685 4.1591 -1.4583 C 0 0 0 0 0 0 -3.3034 5.4448 -1.7436 C 0 0 0 0 0 0 -2.2104 6.5225 -1.7160 C 0 0 0 0 0 0 -1.0802 5.9399 -0.8529 C 0 0 0 0 0 0 -1.1244 4.4289 -1.1238 C 0 0 1 0 0 0 -0.5589 4.2264 -2.0359 H 0 0 0 0 0 0 -0.6233 3.5163 0.0302 C 0 0 2 0 0 0 -0.8653 3.9844 0.9849 H 0 0 0 0 0 0 0.8843 3.2845 0.0019 C 0 0 0 0 0 0 1.6846 4.2202 -0.0093 O 0 0 0 0 0 0 4.5033 -0.8806 1.5226 H 0 0 0 0 0 0 2.2044 0.0158 1.5818 H 0 0 0 0 0 0 3.2109 2.7303 -1.6452 H 0 0 0 0 0 0 6.1596 0.0130 -0.1079 H 0 0 0 0 0 0 -2.7860 -0.3804 -1.0026 H 0 0 0 0 0 0 -3.4788 0.6263 0.2625 H 0 0 0 0 0 0 -4.2754 0.5459 -2.6560 H 0 0 0 0 0 0 -5.3399 0.5022 -1.2572 H 0 0 0 0 0 0 -4.8464 2.8420 -2.6685 H 0 0 0 0 0 0 -5.1235 2.8684 -0.9210 H 0 0 0 0 0 0 -3.8300 5.4086 -2.6979 H 0 0 0 0 0 0 -4.0346 5.6150 -0.9524 H 0 0 0 0 0 0 -1.8404 6.6891 -2.7289 H 0 0 0 0 0 0 -2.5744 7.4795 -1.3403 H 0 0 0 0 0 0 -0.1074 6.3779 -1.0823 H 0 0 0 0 0 0 -1.2915 6.1461 0.1973 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 8 27 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 25 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC00353372 > 11_R_9_25_13_12 > 13_R_18_11_15_14 > 23_S_19_25_22_24 > 25_S_27_11_23_26 > 72.1463 > 9.64632e-05 > 1 > 11_R_9_25_13_12 > 13_R_18_11_15_14 > 23_S_19_25_22_24 > 25_S_27_11_23_26 > 11_R_9_25_13_12 > 13_R_18_11_15_14 > 23_S_19_25_22_24 > 25_S_27_11_23_26 > ZINC00353372-142 $$$$ ZINC00354847 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.4233 9.5965 6.7106 C 0 0 0 0 0 0 -0.6121 8.7143 5.4940 C 0 0 0 0 0 0 -1.0716 9.2671 4.2831 C 0 0 0 0 0 0 -1.2482 8.4452 3.1549 C 0 0 0 0 0 0 -0.9629 7.0643 3.2201 C 0 0 0 0 0 0 -0.5088 6.5061 4.4402 C 0 0 0 0 0 0 -0.3353 7.3349 5.5690 C 0 0 0 0 0 0 -0.1960 5.0238 4.5563 C 0 0 0 0 0 0 -1.1541 6.2647 2.1522 N 0 0 0 0 0 0 -0.8783 6.3208 0.8356 C 0 0 0 0 0 0 -1.0073 5.1767 0.0085 C 0 0 0 0 0 0 -1.4261 3.8009 0.2444 C 0 0 0 0 0 0 -1.3607 3.0608 -0.9154 C 0 0 0 0 0 0 -0.8126 3.9433 -2.3103 S 0 0 0 0 0 0 -0.6478 5.4052 -1.3556 C 0 0 0 0 0 0 -0.2192 6.5798 -1.8937 N 0 0 0 0 0 0 -0.1595 7.5474 -0.9848 C 0 0 0 0 0 0 -0.4540 7.4855 0.3099 N 0 0 0 0 0 0 -1.7179 1.6137 -1.0216 C 0 0 0 0 0 0 -1.7790 0.9337 0.3565 C 0 0 0 0 0 0 -2.5209 1.8116 1.3811 C 0 0 0 0 0 0 -1.8621 3.1948 1.5541 C 0 0 0 0 0 0 -1.3330 9.6085 7.3111 H 0 0 0 0 0 0 0.3953 9.2320 7.3319 H 0 0 0 0 0 0 -0.1912 10.6207 6.4172 H 0 0 0 0 0 0 -1.2928 10.3217 4.2105 H 0 0 0 0 0 0 -1.6065 8.8842 2.2354 H 0 0 0 0 0 0 0.0132 6.9118 6.4998 H 0 0 0 0 0 0 0.4987 4.7187 3.7730 H 0 0 0 0 0 0 0.2629 4.7885 5.5166 H 0 0 0 0 0 0 -1.1093 4.4362 4.4656 H 0 0 0 0 0 0 -1.3336 5.3125 2.4190 H 0 0 0 0 0 0 0.1744 8.5097 -1.3440 H 0 0 0 0 0 0 -1.0045 1.0938 -1.6622 H 0 0 0 0 0 0 -2.6888 1.5279 -1.5110 H 0 0 0 0 0 0 -2.2470 -0.0476 0.2725 H 0 0 0 0 0 0 -0.7633 0.7625 0.7157 H 0 0 0 0 0 0 -3.5458 1.9502 1.0335 H 0 0 0 0 0 0 -2.5926 1.3061 2.3448 H 0 0 0 0 0 0 -0.9932 3.0879 2.2046 H 0 0 0 0 0 0 -2.5595 3.8525 2.0743 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00354847 > -40.6897 > 9.9234e-05 > 1 > ZINC00354847-143 $$$$ ZINC00358804 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -3.3719 2.9988 9.4262 C 0 0 0 0 0 0 -4.3445 2.0706 8.6721 C 0 0 0 0 0 0 -5.5253 2.9332 8.1757 C 0 0 0 0 0 0 -4.9094 1.0196 9.6478 C 0 0 0 0 0 0 -3.5967 1.3608 7.5285 C 0 0 0 0 0 0 -2.4853 0.5392 7.8295 C 0 0 0 0 0 0 -1.7775 -0.1275 6.8113 C 0 0 0 0 0 0 -2.1571 0.0209 5.4619 C 0 0 0 0 0 0 -3.2797 0.8221 5.1525 C 0 0 0 0 0 0 -3.9867 1.4878 6.1729 C 0 0 0 0 0 0 -1.3924 -0.6962 4.3859 C 0 0 0 0 0 0 -0.9238 -1.8108 4.6085 O 0 0 0 0 0 0 -1.2305 0.0427 3.2731 N 0 0 0 0 0 0 -0.6497 -0.2165 2.0705 C 0 0 0 0 0 0 -0.1488 -1.7076 1.4790 S 0 0 0 0 0 0 -0.6804 0.9325 1.3176 N 0 0 0 0 0 0 -0.6826 0.8822 -0.1578 C 0 0 0 0 0 0 -1.2157 2.1425 -0.8689 C 0 0 0 0 0 0 -2.5135 2.7170 -0.2750 C 0 0 0 0 0 0 -2.2591 3.7024 0.8764 C 0 0 0 0 0 0 -1.6987 3.0594 2.1525 C 0 0 0 0 0 0 -0.4072 2.2510 1.9238 C 0 0 0 0 0 0 -2.9396 3.7427 8.7560 H 0 0 0 0 0 0 -3.8760 3.5360 10.2303 H 0 0 0 0 0 0 -2.5464 2.4502 9.8793 H 0 0 0 0 0 0 -6.2757 2.3320 7.6610 H 0 0 0 0 0 0 -6.0315 3.4262 9.0064 H 0 0 0 0 0 0 -5.1934 3.7187 7.4957 H 0 0 0 0 0 0 -4.1241 0.4179 10.1051 H 0 0 0 0 0 0 -5.4665 1.4874 10.4602 H 0 0 0 0 0 0 -5.5875 0.3347 9.1373 H 0 0 0 0 0 0 -2.1657 0.4076 8.8527 H 0 0 0 0 0 0 -0.9357 -0.7564 7.0683 H 0 0 0 0 0 0 -3.6236 0.9217 4.1331 H 0 0 0 0 0 0 -4.8370 2.0867 5.8858 H 0 0 0 0 0 0 -1.5881 0.9777 3.3557 H 0 0 0 0 0 0 -1.3114 0.0494 -0.4782 H 0 0 0 0 0 0 0.3246 0.6572 -0.5125 H 0 0 0 0 0 0 -0.4455 2.9139 -0.9044 H 0 0 0 0 0 0 -1.3960 1.8774 -1.9116 H 0 0 0 0 0 0 -3.0388 3.2566 -1.0644 H 0 0 0 0 0 0 -3.1854 1.9154 0.0349 H 0 0 0 0 0 0 -1.5825 4.4881 0.5369 H 0 0 0 0 0 0 -3.1942 4.2075 1.1225 H 0 0 0 0 0 0 -1.4904 3.8562 2.8682 H 0 0 0 0 0 0 -2.4688 2.4423 2.6136 H 0 0 0 0 0 0 0.2818 2.8130 1.2920 H 0 0 0 0 0 0 0.1294 2.1342 2.8674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 M END > ZINC00358804 > 16.4801 > 0.000123455 > 1 > ZINC00358804-144 $$$$ ZINC00358805 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 6.9352 -6.6740 1.3937 C 0 0 0 0 0 0 6.0046 -5.8582 0.4859 C 0 0 0 0 0 0 4.7665 -6.6689 0.0685 C 0 0 0 0 0 0 3.8086 -5.8228 -0.7880 C 0 0 0 0 0 0 3.4230 -4.5844 -0.0880 N 0 0 0 0 0 0 4.5877 -3.7507 0.2712 C 0 0 0 0 0 0 5.5713 -4.5417 1.1529 C 0 0 0 0 0 0 2.1838 -4.3885 0.4661 C 0 0 0 0 0 0 1.1576 -5.6358 0.9268 S 0 0 0 0 0 0 1.9112 -3.0556 0.4294 N 0 0 0 0 0 0 0.8541 -2.3288 0.8385 C 0 0 0 0 0 0 -0.1893 -2.7492 1.3343 O 0 0 0 0 0 0 1.0064 -0.8586 0.5677 C 0 0 0 0 0 0 -0.1120 -0.1010 0.1646 C 0 0 0 0 0 0 0.0124 1.2783 -0.0881 C 0 0 0 0 0 0 1.2529 1.9398 0.0665 C 0 0 0 0 0 0 2.3683 1.1777 0.4921 C 0 0 0 0 0 0 2.2464 -0.2029 0.7446 C 0 0 0 0 0 0 1.3456 3.4502 -0.2179 C 0 0 0 0 0 0 0.3948 4.2110 0.7270 C 0 0 0 0 0 0 2.7670 4.0166 -0.0097 C 0 0 0 0 0 0 0.9422 3.7252 -1.6801 C 0 0 0 0 0 0 7.2640 -7.5885 0.8991 H 0 0 0 0 0 0 7.8273 -6.1052 1.6577 H 0 0 0 0 0 0 6.4366 -6.9599 2.3206 H 0 0 0 0 0 0 6.5611 -5.6085 -0.4191 H 0 0 0 0 0 0 4.2387 -7.0287 0.9535 H 0 0 0 0 0 0 5.0688 -7.5565 -0.4886 H 0 0 0 0 0 0 2.9464 -6.4170 -1.0931 H 0 0 0 0 0 0 4.3068 -5.5447 -1.7173 H 0 0 0 0 0 0 5.0869 -3.4393 -0.6475 H 0 0 0 0 0 0 4.3198 -2.8362 0.7995 H 0 0 0 0 0 0 5.1020 -4.7551 2.1149 H 0 0 0 0 0 0 6.4469 -3.9280 1.3687 H 0 0 0 0 0 0 2.6369 -2.5018 0.0122 H 0 0 0 0 0 0 -1.0740 -0.5815 0.0468 H 0 0 0 0 0 0 -0.8636 1.8279 -0.3997 H 0 0 0 0 0 0 3.3351 1.6324 0.6427 H 0 0 0 0 0 0 3.1145 -0.7430 1.0927 H 0 0 0 0 0 0 0.6437 4.0200 1.7716 H 0 0 0 0 0 0 0.4517 5.2884 0.5684 H 0 0 0 0 0 0 -0.6464 3.9225 0.5836 H 0 0 0 0 0 0 3.4924 3.5385 -0.6689 H 0 0 0 0 0 0 2.8017 5.0856 -0.2226 H 0 0 0 0 0 0 3.1056 3.8886 1.0192 H 0 0 0 0 0 0 -0.0849 3.4254 -1.8876 H 0 0 0 0 0 0 1.0190 4.7856 -1.9225 H 0 0 0 0 0 0 1.5859 3.1831 -2.3738 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 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 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 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 M END > ZINC00358805 > 16.4129 > 8.53772e-05 > 1 > ZINC00358805-145 $$$$ ZINC00358806 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 6.9803 -0.7680 0.7443 C 0 0 0 0 0 0 5.8144 -1.2943 -0.1157 C 0 0 0 0 0 0 5.5746 -2.7700 0.2710 C 0 0 0 0 0 0 6.2193 -1.2604 -1.6027 C 0 0 0 0 0 0 4.5746 -0.4073 0.1009 C 0 0 0 0 0 0 4.6413 0.9696 -0.2158 C 0 0 0 0 0 0 3.5295 1.8128 -0.0291 C 0 0 0 0 0 0 2.3159 1.2970 0.4690 C 0 0 0 0 0 0 2.2449 -0.0739 0.8076 C 0 0 0 0 0 0 3.3591 -0.9155 0.6209 C 0 0 0 0 0 0 1.1399 2.2116 0.6660 C 0 0 0 0 0 0 1.3259 3.3759 1.0138 O 0 0 0 0 0 0 -0.0362 1.6324 0.3602 N 0 0 0 0 0 0 -1.3225 2.0761 0.3989 C 0 0 0 0 0 0 -1.8785 3.5883 0.8705 S 0 0 0 0 0 0 -2.1557 1.0813 -0.0484 N 0 0 0 0 0 0 -1.7594 -0.3079 -0.3295 C 0 0 0 0 0 0 -3.0628 -1.0891 -0.4970 C 0 0 0 0 0 0 -4.0707 -0.0397 -0.9417 C 0 0 0 0 0 0 -3.5997 1.2417 -0.2549 C 0 0 0 0 0 0 6.7158 -0.7617 1.8024 H 0 0 0 0 0 0 7.8705 -1.3879 0.6327 H 0 0 0 0 0 0 7.2645 0.2491 0.4748 H 0 0 0 0 0 0 4.7744 -3.2171 -0.3200 H 0 0 0 0 0 0 6.4676 -3.3729 0.1025 H 0 0 0 0 0 0 5.3179 -2.8741 1.3259 H 0 0 0 0 0 0 6.4849 -0.2568 -1.9347 H 0 0 0 0 0 0 7.0825 -1.8980 -1.7958 H 0 0 0 0 0 0 5.4054 -1.6091 -2.2395 H 0 0 0 0 0 0 5.5547 1.3964 -0.6032 H 0 0 0 0 0 0 3.6092 2.8641 -0.2715 H 0 0 0 0 0 0 1.3442 -0.4946 1.2305 H 0 0 0 0 0 0 3.2558 -1.9538 0.8955 H 0 0 0 0 0 0 0.0609 0.6899 0.0297 H 0 0 0 0 0 0 -1.1831 -0.3375 -1.2558 H 0 0 0 0 0 0 -1.1582 -0.7419 0.4711 H 0 0 0 0 0 0 -3.3693 -1.5037 0.4647 H 0 0 0 0 0 0 -2.9744 -1.9164 -1.2024 H 0 0 0 0 0 0 -5.0981 -0.3016 -0.6858 H 0 0 0 0 0 0 -4.0196 0.0854 -2.0245 H 0 0 0 0 0 0 -4.0885 1.3597 0.7137 H 0 0 0 0 0 0 -3.8342 2.1194 -0.8599 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 M END > ZINC00358806 > 20.2357 > 0.000115036 > 1 > ZINC00358806-146 $$$$ ZINC00358811 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -0.0233 3.1421 -0.5125 C 0 0 0 0 0 0 0.6147 1.7738 -0.3900 C 0 0 0 0 0 0 1.8632 1.5195 -0.9925 C 0 0 0 0 0 0 2.4589 0.2490 -0.8773 C 0 0 0 0 0 0 1.8176 -0.7740 -0.1424 C 0 0 0 0 0 0 0.5565 -0.5236 0.4374 C 0 0 0 0 0 0 -0.0391 0.7472 0.3212 C 0 0 0 0 0 0 2.3530 -2.0877 -0.0528 N 0 0 0 0 0 0 3.5978 -2.4808 0.3413 C 0 0 0 0 0 0 4.7607 -1.4550 0.9818 S 0 0 0 0 0 0 3.6760 -3.8294 0.1578 N 0 0 0 0 0 0 4.6828 -4.7113 0.3390 C 0 0 0 0 0 0 5.8474 -4.4620 0.6435 O 0 0 0 0 0 0 4.2851 -6.1259 0.0255 C 0 0 0 0 0 0 3.0219 -6.6339 0.4056 C 0 0 0 0 0 0 2.6672 -7.9647 0.1088 C 0 0 0 0 0 0 3.5687 -8.8237 -0.5662 C 0 0 0 0 0 0 4.8376 -8.3114 -0.9242 C 0 0 0 0 0 0 5.1948 -6.9824 -0.6272 C 0 0 0 0 0 0 3.2193 -10.2842 -0.9062 C 0 0 0 0 0 0 4.2158 -11.2282 -0.2049 C 0 0 0 0 0 0 1.7973 -10.6841 -0.4561 C 0 0 0 0 0 0 3.3032 -10.4930 -2.4312 C 0 0 0 0 0 0 -0.6348 3.1936 -1.4135 H 0 0 0 0 0 0 -0.6584 3.3554 0.3478 H 0 0 0 0 0 0 0.7375 3.9214 -0.5681 H 0 0 0 0 0 0 2.3719 2.2960 -1.5454 H 0 0 0 0 0 0 3.4137 0.0686 -1.3503 H 0 0 0 0 0 0 0.0420 -1.2978 0.9871 H 0 0 0 0 0 0 -0.9992 0.9306 0.7816 H 0 0 0 0 0 0 1.6781 -2.8084 -0.2437 H 0 0 0 0 0 0 2.8573 -4.2842 -0.2007 H 0 0 0 0 0 0 2.3183 -6.0177 0.9464 H 0 0 0 0 0 0 1.6929 -8.3068 0.4219 H 0 0 0 0 0 0 5.5570 -8.9395 -1.4286 H 0 0 0 0 0 0 6.1748 -6.6169 -0.9035 H 0 0 0 0 0 0 4.1934 -11.0891 0.8767 H 0 0 0 0 0 0 3.9838 -12.2746 -0.4056 H 0 0 0 0 0 0 5.2418 -11.0608 -0.5322 H 0 0 0 0 0 0 1.0345 -10.0697 -0.9356 H 0 0 0 0 0 0 1.5778 -11.7207 -0.7144 H 0 0 0 0 0 0 1.6764 -10.5958 0.6243 H 0 0 0 0 0 0 4.3052 -10.3080 -2.8180 H 0 0 0 0 0 0 3.0386 -11.5138 -2.7092 H 0 0 0 0 0 0 2.6223 -9.8231 -2.9575 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 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 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 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC00358811 > 14.3654 > 6.75872e-05 > 1 > ZINC00358811-147 $$$$ ZINC00371765 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.1505 0.0996 -0.4158 C 0 0 0 0 0 0 -4.8854 0.5740 -1.7126 C 0 0 0 0 0 0 -3.6204 1.1089 -2.0196 C 0 0 0 0 0 0 -2.6048 1.1716 -1.0376 C 0 0 0 0 0 0 -2.8822 0.7034 0.2734 C 0 0 0 0 0 0 -4.1519 0.1662 0.5730 C 0 0 0 0 0 0 -1.8341 0.7507 1.3739 C 0 0 0 0 0 0 -0.6967 1.7336 1.0787 C 0 0 0 0 0 0 -0.1572 1.5368 -0.3397 C 0 0 0 0 0 0 -1.2450 1.7678 -1.4074 C 0 0 1 0 0 0 -1.4130 2.8440 -1.4927 H 0 0 0 0 0 0 -0.7941 1.2576 -2.6944 N 0 0 0 0 0 0 -0.0140 1.9105 -3.5620 C 0 0 0 0 0 0 0.4225 3.0394 -3.3505 O 0 0 0 0 0 0 0.2223 1.1622 -4.8315 C 0 0 0 0 0 0 0.3949 -0.2026 -4.8553 C 0 0 0 0 0 0 0.6368 -0.8064 -6.4682 S 0 0 0 0 0 0 0.5370 0.8053 -7.1160 C 0 0 0 0 0 0 0.3254 1.7472 -6.1385 C 0 0 0 0 0 0 0.1867 3.2115 -6.4763 C 0 0 0 0 0 0 0.6136 3.5393 -7.9235 C 0 0 0 0 0 0 0.1358 2.4811 -8.9363 C 0 0 0 0 0 0 0.6675 1.0833 -8.5767 C 0 0 0 0 0 0 -6.1212 -0.3107 -0.1777 H 0 0 0 0 0 0 -5.6536 0.5319 -2.4713 H 0 0 0 0 0 0 -3.4368 1.4823 -3.0169 H 0 0 0 0 0 0 -4.3662 -0.1978 1.5676 H 0 0 0 0 0 0 -2.3085 1.0111 2.3211 H 0 0 0 0 0 0 -1.4298 -0.2552 1.4938 H 0 0 0 0 0 0 0.1007 1.6164 1.8129 H 0 0 0 0 0 0 -1.0644 2.7557 1.1796 H 0 0 0 0 0 0 0.2257 0.5184 -0.4193 H 0 0 0 0 0 0 0.6908 2.1989 -0.5213 H 0 0 0 0 0 0 -1.1631 0.3692 -2.9904 H 0 0 0 0 0 0 0.4083 -0.8919 -4.0245 H 0 0 0 0 0 0 -0.8520 3.5113 -6.3353 H 0 0 0 0 0 0 0.7719 3.8252 -5.7909 H 0 0 0 0 0 0 0.2606 4.5324 -8.2023 H 0 0 0 0 0 0 1.7029 3.5805 -7.9641 H 0 0 0 0 0 0 -0.9549 2.4610 -8.9292 H 0 0 0 0 0 0 0.4340 2.7492 -9.9502 H 0 0 0 0 0 0 0.1429 0.3221 -9.1551 H 0 0 0 0 0 0 1.7197 1.0117 -8.8540 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 10 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 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00371765 > 10_R_12_4_9_11 > -4.25798 > 0.000125312 > 1 > 10_R_12_4_9_11 > 10_R_12_4_9_11 > ZINC00371765-148 $$$$ ZINC00371766 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.0667 4.5101 -4.1259 C 0 0 0 0 0 0 5.1999 4.3721 -3.0274 C 0 0 0 0 0 0 4.3346 3.2649 -2.9507 C 0 0 0 0 0 0 4.3210 2.2863 -3.9714 C 0 0 0 0 0 0 5.2075 2.4239 -5.0714 C 0 0 0 0 0 0 6.0704 3.5379 -5.1427 C 0 0 0 0 0 0 5.2449 1.4014 -6.1962 C 0 0 0 0 0 0 4.6274 0.0551 -5.8052 C 0 0 0 0 0 0 3.2655 0.2511 -5.1356 C 0 0 0 0 0 0 3.3719 1.0924 -3.8482 C 0 0 2 0 0 0 3.7989 0.4614 -3.0652 H 0 0 0 0 0 0 2.0478 1.5310 -3.4305 N 0 0 0 0 0 0 1.1798 0.8122 -2.7114 C 0 0 0 0 0 0 1.4145 -0.3301 -2.3235 O 0 0 0 0 0 0 -0.0712 1.5504 -2.3706 C 0 0 0 0 0 0 -0.6727 2.4257 -3.2452 C 0 0 0 0 0 0 -2.1285 3.1142 -2.5870 S 0 0 0 0 0 0 -1.9287 2.2033 -1.1180 C 0 0 0 0 0 0 -0.8075 1.4106 -1.1473 C 0 0 0 0 0 0 -0.4558 0.5036 0.0049 C 0 0 0 0 0 0 -1.2515 0.8294 1.2869 C 0 0 0 0 0 0 -2.7366 1.1221 0.9972 C 0 0 0 0 0 0 -2.8985 2.2944 0.0136 C 0 0 0 0 0 0 6.7325 5.3589 -4.1865 H 0 0 0 0 0 0 5.2016 5.1129 -2.2409 H 0 0 0 0 0 0 3.6845 3.1656 -2.0931 H 0 0 0 0 0 0 6.7425 3.6508 -5.9813 H 0 0 0 0 0 0 4.7061 1.8207 -7.0469 H 0 0 0 0 0 0 6.2752 1.2526 -6.5224 H 0 0 0 0 0 0 4.5355 -0.5848 -6.6832 H 0 0 0 0 0 0 5.2924 -0.4620 -5.1120 H 0 0 0 0 0 0 2.8061 -0.7135 -4.9143 H 0 0 0 0 0 0 2.6057 0.7495 -5.8470 H 0 0 0 0 0 0 1.7947 2.4835 -3.6345 H 0 0 0 0 0 0 -0.3674 2.6912 -4.2461 H 0 0 0 0 0 0 -0.6569 -0.5285 -0.2849 H 0 0 0 0 0 0 0.6121 0.5489 0.2212 H 0 0 0 0 0 0 -1.1494 0.0170 2.0068 H 0 0 0 0 0 0 -0.8144 1.7115 1.7566 H 0 0 0 0 0 0 -3.2822 1.3243 1.9194 H 0 0 0 0 0 0 -3.1860 0.2284 0.5619 H 0 0 0 0 0 0 -2.7344 3.2353 0.5397 H 0 0 0 0 0 0 -3.9203 2.3267 -0.3659 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 10 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 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00371766 > 10_S_12_4_9_11 > -4.4759 > 8.07183e-05 > 1 > 10_S_12_4_9_11 > 10_S_12_4_9_11 > ZINC00371766-149 $$$$ ZINC00374198 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.6182 8.7578 2.7429 C 0 0 0 0 0 0 -2.1342 7.3403 2.8765 C 0 0 0 0 0 0 -1.3359 6.3472 3.4760 C 0 0 0 0 0 0 -1.8168 5.0290 3.5920 C 0 0 0 0 0 0 -3.0980 4.6789 3.1115 C 0 0 0 0 0 0 -3.8936 5.6865 2.5174 C 0 0 0 0 0 0 -3.4152 7.0049 2.3970 C 0 0 0 0 0 0 -3.5609 3.2479 3.2316 C 0 0 1 0 0 0 -2.9209 2.6993 3.9199 H 0 0 0 0 0 0 -5.0207 2.8625 3.2294 C 0 0 0 0 0 0 -4.1348 2.4578 2.0680 C 0 0 1 0 0 0 -3.8832 1.4026 1.9889 H 0 0 0 0 0 0 -4.3374 3.0452 0.7055 C 0 0 0 0 0 0 -5.5334 3.2531 0.1439 N 0 0 0 0 0 0 -5.2775 3.7976 -1.1105 N 0 0 0 0 0 0 -3.9471 3.8606 -1.2223 C 0 0 0 0 0 0 -3.3393 3.3918 -0.1225 N 0 0 0 0 0 0 -1.9528 3.2946 0.1178 C 0 0 0 0 0 0 -1.3381 2.0299 0.2101 C 0 0 0 0 0 0 0.0422 1.9381 0.4717 C 0 0 0 0 0 0 0.8244 3.0977 0.6443 C 0 0 0 0 0 0 0.2001 4.3659 0.5443 C 0 0 0 0 0 0 -1.1794 4.4613 0.2803 C 0 0 0 0 0 0 2.1636 2.9114 0.9051 O 0 0 0 0 0 0 2.9777 4.0619 1.0798 C 0 0 0 0 0 0 -3.0804 4.4831 -2.6849 S 0 0 0 0 0 0 -1.1112 8.8849 1.7862 H 0 0 0 0 0 0 -2.4373 9.4756 2.7962 H 0 0 0 0 0 0 -0.9135 8.9934 3.5408 H 0 0 0 0 0 0 -0.3504 6.5893 3.8467 H 0 0 0 0 0 0 -1.1843 4.2797 4.0456 H 0 0 0 0 0 0 -4.8759 5.4596 2.1291 H 0 0 0 0 0 0 -4.0384 7.7553 1.9319 H 0 0 0 0 0 0 -5.7710 3.6268 3.0408 H 0 0 0 0 0 0 -5.3360 2.0656 3.8989 H 0 0 0 0 0 0 -1.9194 1.1289 0.0793 H 0 0 0 0 0 0 0.5105 0.9672 0.5421 H 0 0 0 0 0 0 0.7525 5.2835 0.6740 H 0 0 0 0 0 0 -1.6470 5.4344 0.2257 H 0 0 0 0 0 0 2.9868 4.6837 0.1836 H 0 0 0 0 0 0 2.6472 4.6584 1.9312 H 0 0 0 0 0 0 4.0038 3.7503 1.2747 H 0 0 0 0 0 0 -4.2000 4.7441 -3.3649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00374198 > 8_S_5_11_10_9 > 11_R_13_8_10_12 > 15.2172 > 9.76554e-05 > 1 > 8_S_5_11_10_9 > 11_R_13_8_10_12 > 8_S_5_11_10_9 > 11_R_13_8_10_12 > ZINC00374198-150 $$$$ ZINC00374199 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.8505 6.9766 5.6855 C 0 0 0 0 0 0 -2.3965 5.8273 4.8642 C 0 0 0 0 0 0 -1.5479 5.1081 3.9991 C 0 0 0 0 0 0 -2.0585 4.0412 3.2361 C 0 0 0 0 0 0 -3.4198 3.6818 3.3246 C 0 0 0 0 0 0 -4.2653 4.4083 4.1885 C 0 0 0 0 0 0 -3.7580 5.4749 4.9557 C 0 0 0 0 0 0 -3.9675 2.5569 2.5026 C 0 0 2 0 0 0 -4.3879 2.9272 1.5695 H 0 0 0 0 0 0 -4.6586 1.3893 3.1589 C 0 0 0 0 0 0 -3.3146 1.1910 2.4910 C 0 0 1 0 0 0 -2.4514 1.0193 3.1307 H 0 0 0 0 0 0 -3.2053 0.4043 1.2239 C 0 0 0 0 0 0 -3.8631 -0.7317 0.9687 N 0 0 0 0 0 0 -3.4499 -1.1367 -0.2981 N 0 0 0 0 0 0 -2.5617 -0.2255 -0.7066 C 0 0 0 0 0 0 -2.3881 0.7337 0.2131 N 0 0 0 0 0 0 -1.5218 1.8411 0.1435 C 0 0 0 0 0 0 -0.1940 1.7243 0.5986 C 0 0 0 0 0 0 0.6603 2.8426 0.5587 C 0 0 0 0 0 0 0.2036 4.0840 0.0720 C 0 0 0 0 0 0 -1.1309 4.1887 -0.3950 C 0 0 0 0 0 0 -1.9873 3.0713 -0.3611 C 0 0 0 0 0 0 1.1032 5.1261 0.0880 O 0 0 0 0 0 0 0.6497 6.4082 -0.3211 C 0 0 0 0 0 0 -1.6981 -0.2783 -2.2959 S 0 0 0 0 0 0 -2.3842 7.0659 6.6321 H 0 0 0 0 0 0 -0.7935 6.8288 5.9089 H 0 0 0 0 0 0 -1.9590 7.9138 5.1393 H 0 0 0 0 0 0 -0.5029 5.3702 3.9148 H 0 0 0 0 0 0 -1.3947 3.5015 2.5781 H 0 0 0 0 0 0 -5.3115 4.1488 4.2649 H 0 0 0 0 0 0 -4.4195 6.0213 5.6125 H 0 0 0 0 0 0 -5.5247 0.9613 2.6577 H 0 0 0 0 0 0 -4.6795 1.3496 4.2459 H 0 0 0 0 0 0 0.1715 0.7828 0.9828 H 0 0 0 0 0 0 1.6772 2.7524 0.9119 H 0 0 0 0 0 0 -1.5241 5.1169 -0.7800 H 0 0 0 0 0 0 -3.0041 3.1651 -0.7144 H 0 0 0 0 0 0 0.3420 6.4068 -1.3676 H 0 0 0 0 0 0 -0.1775 6.7556 0.2996 H 0 0 0 0 0 0 1.4627 7.1269 -0.2183 H 0 0 0 0 0 0 -2.2774 -1.4149 -2.6921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00374199 > 8_R_5_11_10_9 > 11_R_13_8_10_12 > 17.35 > 7.96723e-05 > 1 > 8_R_5_11_10_9 > 11_R_13_8_10_12 > 8_R_5_11_10_9 > 11_R_13_8_10_12 > ZINC00374199-151 $$$$ ZINC00374203 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.6682 1.4294 5.4788 C 0 0 0 0 0 0 2.2818 1.4796 4.0952 C 0 0 0 0 0 0 3.4237 0.7116 3.7963 C 0 0 0 0 0 0 3.9903 0.7604 2.5083 C 0 0 0 0 0 0 3.4300 1.5743 1.4992 C 0 0 0 0 0 0 2.2897 2.3498 1.8145 C 0 0 0 0 0 0 1.7184 2.3015 3.1002 C 0 0 0 0 0 0 4.0538 1.5738 0.1253 C 0 0 2 0 0 0 5.0393 1.1134 0.1570 H 0 0 0 0 0 0 3.8845 2.7180 -0.8451 C 0 0 0 0 0 0 3.2557 1.3733 -1.1516 C 0 0 2 0 0 0 3.7063 0.7938 -1.9542 H 0 0 0 0 0 0 1.7677 1.2054 -1.1643 C 0 0 0 0 0 0 0.9131 2.0903 -1.6895 N 0 0 0 0 0 0 -0.3566 1.5531 -1.5026 N 0 0 0 0 0 0 -0.1750 0.3759 -0.8965 C 0 0 0 0 0 0 1.1262 0.1278 -0.6857 N 0 0 0 0 0 0 1.6968 -1.0119 -0.0818 C 0 0 0 0 0 0 1.5065 -1.2542 1.2933 C 0 0 0 0 0 0 2.0953 -2.3782 1.9030 C 0 0 0 0 0 0 2.8801 -3.2783 1.1399 C 0 0 0 0 0 0 3.0566 -3.0300 -0.2361 C 0 0 0 0 0 0 2.4712 -1.9055 -0.8483 C 0 0 0 0 0 0 3.4967 -4.3970 1.6542 O 0 0 0 0 0 0 3.3329 -4.6752 3.0372 C 0 0 0 0 0 0 -1.5191 -0.7471 -0.4382 S 0 0 0 0 0 0 2.1004 2.2069 6.1092 H 0 0 0 0 0 0 0.5900 1.5850 5.4316 H 0 0 0 0 0 0 1.8482 0.4635 5.9513 H 0 0 0 0 0 0 3.8695 0.0799 4.5509 H 0 0 0 0 0 0 4.8593 0.1545 2.2962 H 0 0 0 0 0 0 1.8258 2.9808 1.0702 H 0 0 0 0 0 0 0.8443 2.8993 3.3154 H 0 0 0 0 0 0 4.7425 3.0009 -1.4506 H 0 0 0 0 0 0 3.2136 3.5351 -0.5903 H 0 0 0 0 0 0 0.9262 -0.5650 1.8906 H 0 0 0 0 0 0 1.9343 -2.5195 2.9604 H 0 0 0 0 0 0 3.6499 -3.7130 -0.8263 H 0 0 0 0 0 0 2.6173 -1.7342 -1.9048 H 0 0 0 0 0 0 3.7364 -3.8724 3.6557 H 0 0 0 0 0 0 2.2839 -4.8352 3.2902 H 0 0 0 0 0 0 3.8745 -5.5874 3.2872 H 0 0 0 0 0 0 -2.4821 0.0422 -0.9213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00374203 > 8_R_5_11_10_9 > 11_S_13_8_10_12 > 15.2162 > 8.79004e-05 > 1 > 8_R_5_11_10_9 > 11_S_13_8_10_12 > 8_R_5_11_10_9 > 11_S_13_8_10_12 > ZINC00374203-152 $$$$ ZINC00374277 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.0465 1.0115 9.4278 C 0 0 0 0 0 0 -1.1133 0.7808 8.4819 C 0 0 0 0 0 0 -1.0212 -0.1940 7.4698 C 0 0 0 0 0 0 -2.0986 -0.3998 6.5872 C 0 0 0 0 0 0 -3.2825 0.3624 6.6966 C 0 0 0 0 0 0 -3.3658 1.3343 7.7212 C 0 0 0 0 0 0 -2.2898 1.5449 8.6040 C 0 0 0 0 0 0 -4.4007 0.1274 5.7111 C 0 0 1 0 0 0 -4.2428 -0.8058 5.1741 H 0 0 0 0 0 0 -5.8358 0.4914 6.0073 C 0 0 0 0 0 0 -5.0744 1.2466 4.9361 C 0 0 1 0 0 0 -5.3615 1.0575 3.9043 H 0 0 0 0 0 0 -4.7130 2.6881 5.1180 C 0 0 0 0 0 0 -5.5130 3.6049 5.6741 N 0 0 0 0 0 0 -4.8021 4.8007 5.6440 N 0 0 0 0 0 0 -3.6350 4.5228 5.0545 C 0 0 0 0 0 0 -3.5567 3.2302 4.7066 N 0 0 0 0 0 0 -2.4889 2.5794 4.0549 C 0 0 0 0 0 0 -1.2767 2.3508 4.7378 C 0 0 0 0 0 0 -0.2176 1.6863 4.0910 C 0 0 0 0 0 0 -0.3632 1.2530 2.7570 C 0 0 0 0 0 0 -1.5750 1.4846 2.0736 C 0 0 0 0 0 0 -2.6363 2.1468 2.7206 C 0 0 0 0 0 0 0.7767 0.5362 2.0637 C 0 0 0 0 0 0 -2.3356 5.7455 4.7481 S 0 0 0 0 0 0 0.7108 1.7778 9.0280 H 0 0 0 0 0 0 -0.3087 1.3397 10.4051 H 0 0 0 0 0 0 0.6219 0.0963 9.5699 H 0 0 0 0 0 0 -0.1233 -0.7851 7.3618 H 0 0 0 0 0 0 -2.0031 -1.1443 5.8102 H 0 0 0 0 0 0 -4.2492 1.9459 7.8343 H 0 0 0 0 0 0 -2.3740 2.2996 9.3729 H 0 0 0 0 0 0 -6.0689 1.0271 6.9246 H 0 0 0 0 0 0 -6.6127 -0.1870 5.6623 H 0 0 0 0 0 0 -1.1636 2.6668 5.7655 H 0 0 0 0 0 0 0.7026 1.5077 4.6284 H 0 0 0 0 0 0 -1.6954 1.1569 1.0511 H 0 0 0 0 0 0 -3.5603 2.3246 2.1897 H 0 0 0 0 0 0 0.7118 -0.5369 2.2442 H 0 0 0 0 0 0 1.7399 0.8893 2.4334 H 0 0 0 0 0 0 0.7484 0.7066 0.9871 H 0 0 0 0 0 0 -3.0155 6.7571 5.2942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00374277 > 8_S_5_11_10_9 > 11_R_13_8_10_12 > 15.3184 > 0.0001166 > 1 > 8_S_5_11_10_9 > 11_R_13_8_10_12 > 8_S_5_11_10_9 > 11_R_13_8_10_12 > ZINC00374277-153 $$$$ ZINC00374278 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.7685 7.1154 -5.5898 C 0 0 0 0 0 0 2.3324 5.9761 -4.7665 C 0 0 0 0 0 0 1.4998 5.2588 -3.8846 C 0 0 0 0 0 0 2.0271 4.2017 -3.1189 C 0 0 0 0 0 0 3.3888 3.8493 -3.2233 C 0 0 0 0 0 0 4.2188 4.5749 -4.1032 C 0 0 0 0 0 0 3.6950 5.6321 -4.8721 C 0 0 0 0 0 0 3.9509 2.7302 -2.4028 C 0 0 2 0 0 0 4.3240 3.0968 -1.4484 H 0 0 0 0 0 0 4.7061 1.6025 -3.0590 C 0 0 0 0 0 0 3.3499 1.3409 -2.4398 C 0 0 1 0 0 0 2.5133 1.1532 -3.1096 H 0 0 0 0 0 0 3.2359 0.5149 -1.1985 C 0 0 0 0 0 0 3.9232 -0.6079 -0.9620 N 0 0 0 0 0 0 3.4959 -1.0633 0.2825 N 0 0 0 0 0 0 2.5710 -0.1924 0.6975 C 0 0 0 0 0 0 2.3868 0.7880 -0.1974 N 0 0 0 0 0 0 1.4840 1.8647 -0.1135 C 0 0 0 0 0 0 0.1829 1.7328 -0.6402 C 0 0 0 0 0 0 -0.7136 2.8169 -0.5768 C 0 0 0 0 0 0 -0.3118 4.0339 0.0121 C 0 0 0 0 0 0 0.9891 4.1612 0.5418 C 0 0 0 0 0 0 1.8861 3.0776 0.4821 C 0 0 0 0 0 0 -1.2697 5.2057 0.0689 C 0 0 0 0 0 0 1.6751 -0.3211 2.2646 S 0 0 0 0 0 0 2.2988 7.2098 -6.5379 H 0 0 0 0 0 0 0.7133 6.9519 -5.8103 H 0 0 0 0 0 0 1.8653 8.0554 -5.0463 H 0 0 0 0 0 0 0.4547 5.5153 -3.7889 H 0 0 0 0 0 0 1.3770 3.6639 -2.4456 H 0 0 0 0 0 0 5.2656 4.3217 -4.1909 H 0 0 0 0 0 0 4.3449 6.1777 -5.5410 H 0 0 0 0 0 0 5.5713 1.1972 -2.5378 H 0 0 0 0 0 0 4.7626 1.5837 -4.1452 H 0 0 0 0 0 0 -0.1290 0.8034 -1.0950 H 0 0 0 0 0 0 -1.7084 2.7100 -0.9853 H 0 0 0 0 0 0 1.3058 5.0910 0.9923 H 0 0 0 0 0 0 2.8822 3.1823 0.8876 H 0 0 0 0 0 0 -1.1001 5.8707 -0.7783 H 0 0 0 0 0 0 -2.3061 4.8681 0.0391 H 0 0 0 0 0 0 -1.1292 5.7765 0.9874 H 0 0 0 0 0 0 2.2876 -1.4462 2.6427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00374278 > 8_R_5_11_10_9 > 11_R_13_8_10_12 > 17.1397 > 5.84995e-05 > 1 > 8_R_5_11_10_9 > 11_R_13_8_10_12 > 8_R_5_11_10_9 > 11_R_13_8_10_12 > ZINC00374278-154 $$$$ ZINC00374283 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.4027 1.7061 5.4622 C 0 0 0 0 0 0 2.0905 1.6711 4.1135 C 0 0 0 0 0 0 3.2067 0.8378 3.9070 C 0 0 0 0 0 0 3.8420 0.8063 2.6509 C 0 0 0 0 0 0 3.3768 1.6033 1.5819 C 0 0 0 0 0 0 2.2612 2.4444 1.8045 C 0 0 0 0 0 0 1.6217 2.4768 3.0580 C 0 0 0 0 0 0 4.0708 1.5163 0.2449 C 0 0 2 0 0 0 5.0304 1.0134 0.3481 H 0 0 0 0 0 0 4.0053 2.6238 -0.7792 C 0 0 0 0 0 0 3.3306 1.2966 -1.0630 C 0 0 2 0 0 0 3.7931 0.6620 -1.8155 H 0 0 0 0 0 0 1.8392 1.1905 -1.1405 C 0 0 0 0 0 0 1.0438 2.1028 -1.7104 N 0 0 0 0 0 0 -0.2535 1.6195 -1.5699 N 0 0 0 0 0 0 -0.1445 0.4431 -0.9444 C 0 0 0 0 0 0 1.1356 0.1455 -0.6789 N 0 0 0 0 0 0 1.6351 -1.0118 -0.0467 C 0 0 0 0 0 0 1.4224 -1.2126 1.3326 C 0 0 0 0 0 0 1.9358 -2.3604 1.9654 C 0 0 0 0 0 0 2.6608 -3.3142 1.2217 C 0 0 0 0 0 0 2.8669 -3.1163 -0.1595 C 0 0 0 0 0 0 2.3563 -1.9669 -0.7930 C 0 0 0 0 0 0 3.2091 -4.5504 1.9036 C 0 0 0 0 0 0 -1.5497 -0.6201 -0.5292 S 0 0 0 0 0 0 1.8465 2.4793 6.0897 H 0 0 0 0 0 0 0.3397 1.9217 5.3510 H 0 0 0 0 0 0 1.4997 0.7487 5.9746 H 0 0 0 0 0 0 3.5791 0.2163 4.7084 H 0 0 0 0 0 0 4.6887 0.1504 2.5096 H 0 0 0 0 0 0 1.8681 3.0646 1.0120 H 0 0 0 0 0 0 0.7676 3.1231 3.2015 H 0 0 0 0 0 0 4.9055 2.8413 -1.3493 H 0 0 0 0 0 0 3.3617 3.4806 -0.5938 H 0 0 0 0 0 0 0.8815 -0.4774 1.9121 H 0 0 0 0 0 0 1.7724 -2.4993 3.0243 H 0 0 0 0 0 0 3.4150 -3.8453 -0.7388 H 0 0 0 0 0 0 2.5153 -1.8231 -1.8519 H 0 0 0 0 0 0 4.1078 -4.9086 1.4006 H 0 0 0 0 0 0 3.4670 -4.3398 2.9419 H 0 0 0 0 0 0 2.4660 -5.3482 1.8893 H 0 0 0 0 0 0 -2.4615 0.2087 -1.0441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00374283 > 8_R_5_11_10_9 > 11_S_13_8_10_12 > 15.3149 > 7.21429e-05 > 1 > 8_R_5_11_10_9 > 11_S_13_8_10_12 > 8_R_5_11_10_9 > 11_S_13_8_10_12 > ZINC00374283-155 $$$$ ZINC00374322 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.4287 2.5103 0.9771 C 0 0 0 0 0 0 0.1622 1.1238 0.8296 C 0 0 0 0 0 0 -0.6681 -0.0120 0.8882 C 0 0 0 0 0 0 -0.1138 -1.2998 0.7581 C 0 0 0 0 0 0 1.2746 -1.4766 0.5696 C 0 0 0 0 0 0 2.0978 -0.3279 0.5055 C 0 0 0 0 0 0 1.5478 0.9611 0.6383 C 0 0 0 0 0 0 1.8287 -2.8760 0.4633 C 0 0 1 0 0 0 1.0253 -3.5900 0.2925 H 0 0 0 0 0 0 3.1453 -3.1809 -0.2101 C 0 0 0 0 0 0 3.0056 -3.3686 1.2874 C 0 0 1 0 0 0 2.9853 -4.3928 1.6530 H 0 0 0 0 0 0 3.7494 -2.4907 2.2458 C 0 0 0 0 0 0 5.0192 -2.1025 2.0839 N 0 0 0 0 0 0 5.3215 -1.3134 3.1890 N 0 0 0 0 0 0 4.2201 -1.2988 3.9460 C 0 0 0 0 0 0 3.2360 -2.0253 3.3956 N 0 0 0 0 0 0 1.9401 -2.2477 3.9088 C 0 0 0 0 0 0 1.0228 -1.1817 4.0005 C 0 0 0 0 0 0 -0.2730 -1.4130 4.4964 C 0 0 0 0 0 0 -0.6559 -2.7062 4.9030 C 0 0 0 0 0 0 0.2594 -3.7853 4.8169 C 0 0 0 0 0 0 1.5549 -3.5412 4.3187 C 0 0 0 0 0 0 -0.0302 -5.0801 5.1875 O 0 0 0 0 0 0 -1.3158 -5.3512 5.7267 C 0 0 0 0 0 0 4.0876 -0.4229 5.5251 S 0 0 0 0 0 0 -0.4236 2.8117 2.0247 H 0 0 0 0 0 0 0.1462 3.2402 0.4062 H 0 0 0 0 0 0 -1.4571 2.5365 0.6156 H 0 0 0 0 0 0 -1.7326 0.0975 1.0370 H 0 0 0 0 0 0 -0.7666 -2.1586 0.8164 H 0 0 0 0 0 0 3.1660 -0.4186 0.3717 H 0 0 0 0 0 0 2.1984 1.8228 0.5945 H 0 0 0 0 0 0 3.2116 -4.0873 -0.8075 H 0 0 0 0 0 0 3.7691 -2.3588 -0.5531 H 0 0 0 0 0 0 1.3044 -0.1905 3.6727 H 0 0 0 0 0 0 -0.9764 -0.5956 4.5571 H 0 0 0 0 0 0 -1.6594 -2.8438 5.2756 H 0 0 0 0 0 0 2.2570 -4.3595 4.2551 H 0 0 0 0 0 0 -1.3820 -6.4080 5.9848 H 0 0 0 0 0 0 -1.4956 -4.7779 6.6372 H 0 0 0 0 0 0 -2.1042 -5.1389 5.0033 H 0 0 0 0 0 0 5.3431 0.0318 5.4960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00374322 > 8_S_5_11_10_9 > 11_R_13_8_10_12 > 19.1084 > 7.74669e-05 > 1 > 8_S_5_11_10_9 > 11_R_13_8_10_12 > 8_S_5_11_10_9 > 11_R_13_8_10_12 > ZINC00374322-156 $$$$ ZINC00374327 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.5589 4.7266 0.9736 C 0 0 0 0 0 0 0.9982 3.3261 0.8416 C 0 0 0 0 0 0 1.8571 2.2107 0.8791 C 0 0 0 0 0 0 1.3316 0.9102 0.7575 C 0 0 0 0 0 0 -0.0556 0.7000 0.5960 C 0 0 0 0 0 0 -0.9071 1.8286 0.5486 C 0 0 0 0 0 0 -0.3860 3.1304 0.6729 C 0 0 0 0 0 0 -0.5777 -0.7123 0.4981 C 0 0 2 0 0 0 0.2393 -1.4066 0.3118 H 0 0 0 0 0 0 -1.8987 -1.0483 -0.1513 C 0 0 0 0 0 0 -1.7270 -1.2337 1.3431 C 0 0 2 0 0 0 -1.6753 -2.2574 1.7070 H 0 0 0 0 0 0 -2.4737 -0.3747 2.3162 C 0 0 0 0 0 0 -3.7552 -0.0166 2.1781 N 0 0 0 0 0 0 -4.0558 0.7640 3.2897 N 0 0 0 0 0 0 -2.9413 0.8041 4.0264 C 0 0 0 0 0 0 -1.9506 0.1017 3.4570 N 0 0 0 0 0 0 -0.6405 -0.0903 3.9459 C 0 0 0 0 0 0 0.2529 0.9970 4.0218 C 0 0 0 0 0 0 1.5628 0.7960 4.4936 C 0 0 0 0 0 0 1.9835 -0.4880 4.8918 C 0 0 0 0 0 0 1.0924 -1.5883 4.8214 C 0 0 0 0 0 0 -0.2174 -1.3746 4.3474 C 0 0 0 0 0 0 1.4192 -2.8762 5.1854 O 0 0 0 0 0 0 2.7206 -3.1172 5.7006 C 0 0 0 0 0 0 -2.8007 1.6814 5.6040 S 0 0 0 0 0 0 1.7960 5.1302 -0.0110 H 0 0 0 0 0 0 0.8385 5.3902 1.4528 H 0 0 0 0 0 0 2.4687 4.7279 1.5745 H 0 0 0 0 0 0 2.9217 2.3460 1.0039 H 0 0 0 0 0 0 2.0061 0.0674 0.8005 H 0 0 0 0 0 0 -1.9751 1.7124 0.4335 H 0 0 0 0 0 0 -1.0575 3.9764 0.6390 H 0 0 0 0 0 0 -2.5484 -0.2411 -0.4817 H 0 0 0 0 0 0 -1.9543 -1.9554 -0.7486 H 0 0 0 0 0 0 -0.0579 1.9815 3.7003 H 0 0 0 0 0 0 2.2476 1.6298 4.5422 H 0 0 0 0 0 0 2.9966 -0.6021 5.2457 H 0 0 0 0 0 0 -0.9011 -2.2092 4.2960 H 0 0 0 0 0 0 2.9034 -2.5403 6.6082 H 0 0 0 0 0 0 2.8164 -4.1723 5.9564 H 0 0 0 0 0 0 3.4903 -2.8859 4.9631 H 0 0 0 0 0 0 -4.0669 2.1061 5.5986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00374327 > 8_R_5_11_10_9 > 11_S_13_8_10_12 > 19.1071 > 6.91528e-05 > 1 > 8_R_5_11_10_9 > 11_S_13_8_10_12 > 8_R_5_11_10_9 > 11_S_13_8_10_12 > ZINC00374327-157 $$$$ ZINC00374402 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.2443 2.6759 0.8099 C 0 0 0 0 0 0 0.2953 1.2655 0.6971 C 0 0 0 0 0 0 -0.5820 0.1646 0.7327 C 0 0 0 0 0 0 -0.0757 -1.1456 0.6355 C 0 0 0 0 0 0 1.3107 -1.3802 0.5039 C 0 0 0 0 0 0 2.1816 -0.2661 0.4628 C 0 0 0 0 0 0 1.6796 1.0453 0.5623 C 0 0 0 0 0 0 1.8112 -2.8018 0.4315 C 0 0 1 0 0 0 0.9866 -3.4846 0.2364 H 0 0 0 0 0 0 3.1392 -3.1659 -0.1881 C 0 0 0 0 0 0 2.9350 -3.3327 1.3045 C 0 0 1 0 0 0 2.8582 -4.3510 1.6788 H 0 0 0 0 0 0 3.6720 -2.4739 2.2847 C 0 0 0 0 0 0 4.9522 -2.1070 2.1575 N 0 0 0 0 0 0 5.2384 -1.3270 3.2738 N 0 0 0 0 0 0 4.1177 -1.2972 4.0019 C 0 0 0 0 0 0 3.1381 -2.0068 3.4235 N 0 0 0 0 0 0 1.8292 -2.2156 3.9048 C 0 0 0 0 0 0 0.9002 -1.1548 3.9128 C 0 0 0 0 0 0 -0.4096 -1.3706 4.3808 C 0 0 0 0 0 0 -0.7926 -2.6441 4.8447 C 0 0 0 0 0 0 0.1338 -3.7075 4.8403 C 0 0 0 0 0 0 1.4459 -3.4908 4.3710 C 0 0 0 0 0 0 -0.2772 -5.0748 5.3468 C 0 0 0 0 0 0 3.9548 -0.4248 5.5798 S 0 0 0 0 0 0 -0.2716 2.9854 1.8548 H 0 0 0 0 0 0 0.3836 3.3773 0.2596 H 0 0 0 0 0 0 -1.2545 2.7406 0.4046 H 0 0 0 0 0 0 -1.6461 0.3182 0.8392 H 0 0 0 0 0 0 -0.7647 -1.9767 0.6766 H 0 0 0 0 0 0 3.2497 -0.4008 0.3727 H 0 0 0 0 0 0 2.3659 1.8796 0.5376 H 0 0 0 0 0 0 3.1914 -4.0799 -0.7751 H 0 0 0 0 0 0 3.8078 -2.3726 -0.5142 H 0 0 0 0 0 0 1.1849 -0.1794 3.5433 H 0 0 0 0 0 0 -1.1205 -0.5573 4.3787 H 0 0 0 0 0 0 -1.7999 -2.7990 5.2046 H 0 0 0 0 0 0 2.1620 -4.3001 4.3724 H 0 0 0 0 0 0 -0.0990 -5.1469 6.4201 H 0 0 0 0 0 0 -1.3363 -5.2565 5.1619 H 0 0 0 0 0 0 0.2901 -5.8630 4.8509 H 0 0 0 0 0 0 5.2101 0.0310 5.5754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00374402 > 8_S_5_11_10_9 > 11_R_13_8_10_12 > 17.1477 > 0.000116072 > 1 > 8_S_5_11_10_9 > 11_R_13_8_10_12 > 8_S_5_11_10_9 > 11_R_13_8_10_12 > ZINC00374402-158 $$$$ ZINC00374404 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.3337 7.3441 -1.3379 C 0 0 0 0 0 0 -0.1457 5.9287 -1.0919 C 0 0 0 0 0 0 -1.5243 5.6449 -1.0478 C 0 0 0 0 0 0 -1.9668 4.3279 -0.8214 C 0 0 0 0 0 0 -1.0446 3.2753 -0.6364 C 0 0 0 0 0 0 0.3371 3.5702 -0.6828 C 0 0 0 0 0 0 0.7839 4.8861 -0.9110 C 0 0 0 0 0 0 -1.5591 1.8873 -0.3658 C 0 0 1 0 0 0 -2.6179 1.8096 -0.6072 H 0 0 0 0 0 0 -0.7372 0.6347 -0.5609 C 0 0 0 0 0 0 -1.0631 1.1174 0.8375 C 0 0 2 0 0 0 -0.2499 1.5371 1.4258 H 0 0 0 0 0 0 -2.0030 0.3523 1.7130 C 0 0 0 0 0 0 -1.8631 -0.9409 2.0210 N 0 0 0 0 0 0 -2.9169 -1.2455 2.8767 N 0 0 0 0 0 0 -3.6082 -0.1123 3.0332 C 0 0 0 0 0 0 -3.0683 0.8936 2.3268 N 0 0 0 0 0 0 -3.5177 2.2304 2.2410 C 0 0 0 0 0 0 -4.7844 2.5179 1.6891 C 0 0 0 0 0 0 -5.2139 3.8532 1.5673 C 0 0 0 0 0 0 -4.3768 4.9052 1.9864 C 0 0 0 0 0 0 -3.1089 4.6238 2.5355 C 0 0 0 0 0 0 -2.6846 3.2862 2.6693 C 0 0 0 0 0 0 -2.1909 5.7523 2.9570 C 0 0 0 0 0 0 -5.0758 0.0388 4.0831 S 0 0 0 0 0 0 -0.3792 8.0703 -0.9464 H 0 0 0 0 0 0 1.2939 7.5204 -0.8524 H 0 0 0 0 0 0 0.4515 7.5198 -2.4074 H 0 0 0 0 0 0 -2.2495 6.4340 -1.1839 H 0 0 0 0 0 0 -3.0287 4.1319 -0.7763 H 0 0 0 0 0 0 1.0726 2.7936 -0.5373 H 0 0 0 0 0 0 1.8445 5.0902 -0.9446 H 0 0 0 0 0 0 -1.2535 -0.2636 -0.8941 H 0 0 0 0 0 0 0.2926 0.7242 -0.8964 H 0 0 0 0 0 0 -5.4278 1.7167 1.3546 H 0 0 0 0 0 0 -6.1843 4.0712 1.1454 H 0 0 0 0 0 0 -4.7097 5.9277 1.8779 H 0 0 0 0 0 0 -1.7100 3.0718 3.0838 H 0 0 0 0 0 0 -2.7483 6.6738 3.1263 H 0 0 0 0 0 0 -1.6671 5.5006 3.8796 H 0 0 0 0 0 0 -1.4485 5.9381 2.1797 H 0 0 0 0 0 0 -5.0330 -1.2282 4.5039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00374404 > 8_S_5_11_10_9 > 11_S_13_8_10_12 > 19.6805 > 6.36732e-05 > 1 > 8_S_5_11_10_9 > 11_S_13_8_10_12 > 8_S_5_11_10_9 > 11_S_13_8_10_12 > ZINC00374404-159 $$$$ ZINC00374405 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.3656 4.8887 0.8103 C 0 0 0 0 0 0 0.8580 3.4653 0.7118 C 0 0 0 0 0 0 1.7627 2.3863 0.7248 C 0 0 0 0 0 0 1.2867 1.0643 0.6351 C 0 0 0 0 0 0 -0.0960 0.7961 0.5308 C 0 0 0 0 0 0 -0.9943 1.8886 0.5079 C 0 0 0 0 0 0 -0.5226 3.2117 0.6000 C 0 0 0 0 0 0 -0.5631 -0.6373 0.4657 C 0 0 2 0 0 0 0.2741 -1.2996 0.2541 H 0 0 0 0 0 0 -1.8932 -1.0330 -0.1294 C 0 0 0 0 0 0 -1.6569 -1.1963 1.3589 C 0 0 2 0 0 0 -1.5483 -2.2128 1.7302 H 0 0 0 0 0 0 -2.3958 -0.3567 2.3541 C 0 0 0 0 0 0 -3.6866 -0.0205 2.2517 N 0 0 0 0 0 0 -3.9704 0.7510 3.3745 N 0 0 0 0 0 0 -2.8372 0.8069 4.0814 C 0 0 0 0 0 0 -1.8519 0.1218 3.4835 N 0 0 0 0 0 0 -0.5295 -0.0560 3.9397 C 0 0 0 0 0 0 0.3738 1.0267 3.9315 C 0 0 0 0 0 0 1.6971 0.8419 4.3744 C 0 0 0 0 0 0 2.1191 -0.4224 4.8294 C 0 0 0 0 0 0 1.2184 -1.5078 4.8411 C 0 0 0 0 0 0 -0.1072 -1.3221 4.3970 C 0 0 0 0 0 0 1.6714 -2.8652 5.3381 C 0 0 0 0 0 0 -2.6656 1.6811 5.6573 S 0 0 0 0 0 0 1.5506 5.2909 -0.1860 H 0 0 0 0 0 0 0.6366 5.5278 1.3093 H 0 0 0 0 0 0 2.2955 4.9329 1.3777 H 0 0 0 0 0 0 2.8248 2.5659 0.8069 H 0 0 0 0 0 0 1.9965 0.2502 0.6597 H 0 0 0 0 0 0 -2.0603 1.7281 0.4369 H 0 0 0 0 0 0 -1.2292 4.0292 0.5863 H 0 0 0 0 0 0 -2.5870 -0.2558 -0.4416 H 0 0 0 0 0 0 -1.9342 -1.9473 -0.7166 H 0 0 0 0 0 0 0.0590 1.9954 3.5687 H 0 0 0 0 0 0 2.3881 1.6720 4.3600 H 0 0 0 0 0 0 3.1364 -0.5536 5.1701 H 0 0 0 0 0 0 -0.8036 -2.1482 4.4108 H 0 0 0 0 0 0 1.5154 -2.9424 6.4144 H 0 0 0 0 0 0 1.1138 -3.6663 4.8520 H 0 0 0 0 0 0 2.7309 -3.0214 5.1329 H 0 0 0 0 0 0 -3.9314 2.1065 5.6773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00374405 > 8_R_5_11_10_9 > 11_S_13_8_10_12 > 17.1471 > 8.97451e-05 > 1 > 8_R_5_11_10_9 > 11_S_13_8_10_12 > 8_R_5_11_10_9 > 11_S_13_8_10_12 > ZINC00374405-160 $$$$ ZINC00374704 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.4093 4.0468 2.6368 C 0 0 0 0 0 0 -2.8357 3.5482 1.3263 C 0 0 0 0 0 0 -3.4348 3.9157 0.1049 C 0 0 0 0 0 0 -2.9014 3.4532 -1.1133 C 0 0 0 0 0 0 -1.7666 2.6159 -1.1236 C 0 0 0 0 0 0 -1.1691 2.2415 0.1044 C 0 0 0 0 0 0 -1.7029 2.7104 1.3233 C 0 0 0 0 0 0 -0.0501 1.3844 0.1340 N 0 0 0 0 0 0 -0.0326 0.0373 0.0773 C 0 0 0 0 0 0 1.2361 -0.4019 0.1182 N 0 0 0 0 0 0 2.0548 0.7165 0.2064 N 0 0 0 0 0 0 1.2323 1.7644 0.2118 C 0 0 0 0 0 0 1.7824 3.4872 0.3025 S 0 0 0 0 0 0 -1.1911 -0.8719 -0.0229 C 0 0 0 0 0 0 -0.9896 -2.2703 -0.2578 C 0 0 0 0 0 0 -2.1471 -3.0020 -0.3372 C 0 0 0 0 0 0 -3.5419 -1.9795 -0.1218 S 0 0 0 0 0 0 -2.5312 -0.5769 0.0731 C 0 0 0 0 0 0 -2.2734 -4.4754 -0.5733 C 0 0 0 0 0 0 -2.9205 -5.1972 0.6170 C 0 0 0 0 0 0 -3.0059 -4.7889 -1.8855 C 0 0 0 0 0 0 -1.2089 2.1244 -2.4484 C 0 0 0 0 0 0 -4.1381 3.3349 3.0249 H 0 0 0 0 0 0 -2.6235 4.1750 3.3821 H 0 0 0 0 0 0 -3.9054 5.0089 2.5052 H 0 0 0 0 0 0 -4.3051 4.5569 0.0958 H 0 0 0 0 0 0 -3.3710 3.7469 -2.0411 H 0 0 0 0 0 0 -1.2425 2.4215 2.2577 H 0 0 0 0 0 0 3.0814 3.1808 0.3559 H 0 0 0 0 0 0 0.0008 -2.6909 -0.3612 H 0 0 0 0 0 0 -2.9985 0.3807 0.2469 H 0 0 0 0 0 0 -1.2654 -4.8812 -0.6737 H 0 0 0 0 0 0 -3.9426 -4.8563 0.7842 H 0 0 0 0 0 0 -2.9527 -6.2749 0.4553 H 0 0 0 0 0 0 -2.3575 -5.0186 1.5337 H 0 0 0 0 0 0 -4.0330 -4.4236 -1.8675 H 0 0 0 0 0 0 -2.5030 -4.3228 -2.7334 H 0 0 0 0 0 0 -3.0392 -5.8625 -2.0722 H 0 0 0 0 0 0 -1.3180 1.0424 -2.5290 H 0 0 0 0 0 0 -1.7263 2.5790 -3.2934 H 0 0 0 0 0 0 -0.1500 2.3708 -2.5331 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 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 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 13 29 1 0 0 0 14 18 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 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00374704 > 5.93128 > 0.000122357 > 1 > ZINC00374704-161 $$$$ ZINC00376745 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.0280 -4.4372 -1.9096 C 0 0 0 0 0 0 2.0232 -3.2097 -0.9890 C 0 0 0 0 0 0 1.3564 -3.5273 0.3575 C 0 0 0 0 0 0 3.7228 -2.6043 -0.7486 S 0 0 0 0 0 0 3.4567 -0.8514 -0.3480 C 0 0 0 0 0 0 4.6747 -0.2162 -0.1361 N 0 0 0 0 0 0 5.5265 -0.7435 -0.2296 H 0 0 0 0 0 0 4.8021 1.0851 0.1796 C 0 0 0 0 0 0 5.9233 1.5685 0.3254 O 0 0 0 0 0 0 3.5373 1.8230 0.3171 C 0 0 0 0 0 0 2.3678 1.1686 0.0808 C 0 0 0 0 0 0 2.3479 -0.1932 -0.2512 N 0 0 0 0 0 0 1.0888 1.9099 0.0724 C 0 0 0 0 0 0 -0.1534 1.2461 0.1867 C 0 0 0 0 0 0 -1.3576 1.9768 0.1907 C 0 0 0 0 0 0 -1.3305 3.3799 0.0826 C 0 0 0 0 0 0 -0.0989 4.0522 -0.0285 C 0 0 0 0 0 0 1.1069 3.3209 -0.0316 C 0 0 0 0 0 0 2.4400 4.0409 -0.1551 C 0 0 0 0 0 0 3.5687 3.3249 0.6230 C 0 0 1 0 0 0 4.5166 3.7359 0.2713 H 0 0 0 0 0 0 3.4636 3.5953 2.1497 C 0 0 0 0 0 0 3.5736 5.0754 2.5474 C 0 0 0 0 0 0 4.0245 5.0951 4.0148 C 0 0 0 0 0 0 4.4919 3.6719 4.3432 C 0 0 0 0 0 0 4.5560 2.9401 3.0029 C 0 0 0 0 0 0 2.5941 -5.2601 -1.4719 H 0 0 0 0 0 0 1.0145 -4.7922 -2.0981 H 0 0 0 0 0 0 2.4775 -4.2008 -2.8746 H 0 0 0 0 0 0 1.4529 -2.4253 -1.4890 H 0 0 0 0 0 0 0.3327 -3.8749 0.2167 H 0 0 0 0 0 0 1.9010 -4.3019 0.8981 H 0 0 0 0 0 0 1.3144 -2.6438 0.9953 H 0 0 0 0 0 0 -0.1861 0.1702 0.2750 H 0 0 0 0 0 0 -2.3016 1.4593 0.2782 H 0 0 0 0 0 0 -2.2540 3.9405 0.0859 H 0 0 0 0 0 0 -0.0835 5.1292 -0.1109 H 0 0 0 0 0 0 2.6950 4.0594 -1.2154 H 0 0 0 0 0 0 2.3426 5.0838 0.1446 H 0 0 0 0 0 0 2.5008 3.2237 2.5067 H 0 0 0 0 0 0 4.3270 5.5711 1.9332 H 0 0 0 0 0 0 2.6342 5.6117 2.4088 H 0 0 0 0 0 0 3.2050 5.3862 4.6733 H 0 0 0 0 0 0 4.8282 5.8185 4.1581 H 0 0 0 0 0 0 3.7593 3.1866 4.9899 H 0 0 0 0 0 0 5.4494 3.6571 4.8653 H 0 0 0 0 0 0 4.4168 1.8645 3.1167 H 0 0 0 0 0 0 5.5344 3.1015 2.5472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 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 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00376745 > 20_S_10_22_19_21 > 8.77303 > 9.94689e-05 > 1 > 20_S_10_22_19_21 > 20_S_10_22_19_21 > ZINC00376745-162 $$$$ ZINC00376745 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.7862 -4.2287 -1.9565 C 0 0 0 0 0 0 1.9198 -2.9969 -1.0525 C 0 0 0 0 0 0 1.1370 -3.1937 0.2559 C 0 0 0 0 0 0 3.6830 -2.6679 -0.7224 S 0 0 0 0 0 0 3.8079 -0.8888 -0.3054 C 0 0 0 0 0 0 4.9334 -0.2730 -0.1064 N 0 0 0 0 0 0 1.7052 -0.7221 -0.4070 H 0 0 0 0 0 0 4.9534 1.0955 0.2013 C 0 0 0 0 0 0 6.0215 1.6885 0.3456 O 0 0 0 0 0 0 3.6559 1.7864 0.3447 C 0 0 0 0 0 0 2.5263 1.0771 0.1252 C 0 0 0 0 0 0 2.5769 -0.2595 -0.2183 N 0 0 0 0 0 0 1.1994 1.7254 0.1174 C 0 0 0 0 0 0 -0.0014 0.9949 0.2772 C 0 0 0 0 0 0 -1.2443 1.6577 0.2735 C 0 0 0 0 0 0 -1.2984 3.0554 0.1179 C 0 0 0 0 0 0 -0.1086 3.7931 -0.0255 C 0 0 0 0 0 0 1.1367 3.1320 -0.0199 C 0 0 0 0 0 0 2.4278 3.9261 -0.1598 C 0 0 0 0 0 0 3.6023 3.2923 0.6265 C 0 0 1 0 0 0 4.5205 3.7555 0.2622 H 0 0 0 0 0 0 3.4873 3.5800 2.1489 C 0 0 0 0 0 0 3.5068 5.0699 2.5238 C 0 0 0 0 0 0 3.9633 5.1395 3.9882 C 0 0 0 0 0 0 4.5134 3.7510 4.3366 C 0 0 0 0 0 0 4.6211 3.0062 3.0064 C 0 0 0 0 0 0 2.1958 -5.1189 -1.4774 H 0 0 0 0 0 0 0.7431 -4.4312 -2.2008 H 0 0 0 0 0 0 2.3218 -4.0844 -2.8955 H 0 0 0 0 0 0 1.5057 -2.1568 -1.6100 H 0 0 0 0 0 0 0.0763 -3.3543 0.0607 H 0 0 0 0 0 0 1.5060 -4.0624 0.8029 H 0 0 0 0 0 0 1.2239 -2.3358 0.9219 H 0 0 0 0 0 0 0.0133 -0.0739 0.4215 H 0 0 0 0 0 0 -2.1583 1.0950 0.3975 H 0 0 0 0 0 0 -2.2520 3.5638 0.1172 H 0 0 0 0 0 0 -0.1551 4.8670 -0.1352 H 0 0 0 0 0 0 2.6791 3.9417 -1.2211 H 0 0 0 0 0 0 2.2707 4.9666 0.1225 H 0 0 0 0 0 0 2.5511 3.1549 2.5165 H 0 0 0 0 0 0 4.2244 5.6027 1.8980 H 0 0 0 0 0 0 2.5349 5.5443 2.3832 H 0 0 0 0 0 0 3.1325 5.3946 4.6474 H 0 0 0 0 0 0 4.7254 5.9096 4.1145 H 0 0 0 0 0 0 3.8103 3.2320 4.9897 H 0 0 0 0 0 0 5.4697 3.7995 4.8590 H 0 0 0 0 0 0 4.5508 1.9252 3.1340 H 0 0 0 0 0 0 5.5865 3.2237 2.5469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00376745 > 20_S_10_22_19_21 > 29.2927 > 5.48021e-05 > 1 > 20_S_10_22_19_21 > 20_S_10_22_19_21 > ZINC00376745-163 $$$$ ZINC00376745 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.8210 -4.3080 -1.5664 C 0 0 0 0 0 0 2.0084 -2.9724 -0.8331 C 0 0 0 0 0 0 1.6657 -3.1168 0.6585 C 0 0 0 0 0 0 3.7140 -2.3726 -1.0702 S 0 0 0 0 0 0 3.6484 -0.6502 -0.5980 C 0 0 0 0 0 0 4.8220 -0.0787 -0.3771 N 0 0 0 0 0 0 5.9011 2.6551 0.6038 H 0 0 0 0 0 0 4.8073 1.2094 -0.0228 C 0 0 0 0 0 0 6.0077 1.8108 0.2029 O 0 0 0 0 0 0 3.6058 1.9276 0.1173 C 0 0 0 0 0 0 2.4241 1.2191 -0.1741 C 0 0 0 0 0 0 2.4554 -0.0780 -0.5245 N 0 0 0 0 0 0 1.1092 1.8932 -0.1465 C 0 0 0 0 0 0 -0.1058 1.1709 -0.1158 C 0 0 0 0 0 0 -1.3444 1.8404 -0.0814 C 0 0 0 0 0 0 -1.3828 3.2466 -0.0778 C 0 0 0 0 0 0 -0.1828 3.9808 -0.1092 C 0 0 0 0 0 0 1.0575 3.3089 -0.1422 C 0 0 0 0 0 0 2.3534 4.1083 -0.1833 C 0 0 0 0 0 0 3.5273 3.3977 0.5338 C 0 0 1 0 0 0 4.4449 3.8897 0.2109 H 0 0 0 0 0 0 3.4077 3.5611 2.0737 C 0 0 0 0 0 0 3.6854 4.9806 2.5899 C 0 0 0 0 0 0 4.0706 4.8294 4.0696 C 0 0 0 0 0 0 4.2727 3.3285 4.3145 C 0 0 0 0 0 0 4.3444 2.6959 2.9255 C 0 0 0 0 0 0 2.4847 -5.0757 -1.1675 H 0 0 0 0 0 0 0.7966 -4.6694 -1.4740 H 0 0 0 0 0 0 2.0380 -4.2024 -2.6298 H 0 0 0 0 0 0 1.3283 -2.2510 -1.2873 H 0 0 0 0 0 0 0.6440 -3.4719 0.7939 H 0 0 0 0 0 0 2.3337 -3.8239 1.1511 H 0 0 0 0 0 0 1.7492 -2.1632 1.1799 H 0 0 0 0 0 0 -0.0839 0.0906 -0.1185 H 0 0 0 0 0 0 -2.2635 1.2729 -0.0591 H 0 0 0 0 0 0 -2.3326 3.7615 -0.0531 H 0 0 0 0 0 0 -0.2200 5.0607 -0.1096 H 0 0 0 0 0 0 2.6057 4.2386 -1.2367 H 0 0 0 0 0 0 2.1977 5.1122 0.2128 H 0 0 0 0 0 0 2.3916 3.2891 2.3689 H 0 0 0 0 0 0 4.5181 5.4281 2.0455 H 0 0 0 0 0 0 2.8247 5.6386 2.4636 H 0 0 0 0 0 0 3.2911 5.2214 4.7246 H 0 0 0 0 0 0 4.9828 5.3880 4.2841 H 0 0 0 0 0 0 3.4130 2.9272 4.8537 H 0 0 0 0 0 0 5.1597 3.1175 4.9135 H 0 0 0 0 0 0 4.0574 1.6431 2.9381 H 0 0 0 0 0 0 5.3700 2.7618 2.5643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00376745 > 20_S_10_22_19_21 > -59.9579 > 6.91337e-05 > 1 > 20_S_10_22_19_21 > 20_S_10_22_19_21 > ZINC00376745-164 $$$$ ZINC00386506 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 1.4898 8.5467 3.8646 C 0 0 0 0 0 0 0.3307 9.3459 3.8067 C 0 0 0 0 0 0 -0.7937 8.8997 3.0877 C 0 0 0 0 0 0 -0.7401 7.6557 2.4350 C 0 0 0 0 0 0 0.4155 6.8238 2.4744 C 0 0 0 0 0 0 1.5292 7.3004 3.2051 C 0 0 0 0 0 0 0.1275 5.6235 1.7008 C 0 0 0 0 0 0 -1.1341 5.7358 1.2256 C 0 0 0 0 0 0 -1.6397 6.9444 1.6679 N 0 0 0 0 0 0 -2.5759 7.2542 1.4484 H 0 0 0 0 0 0 -1.8247 4.6841 0.3782 C 0 0 0 0 0 0 -0.9847 3.4852 0.2099 N 0 0 0 0 0 0 0.4655 3.6040 0.2107 C 0 0 1 0 0 0 0.7804 4.0533 -0.7320 H 0 0 0 0 0 0 0.9848 4.4361 1.4036 C 0 0 0 0 0 0 0.8136 2.1383 0.2120 C 0 0 0 0 0 0 1.9696 1.7275 0.3119 O 0 0 0 0 0 0 -0.3085 1.4131 0.0757 N 0 0 0 0 0 0 -1.4239 2.2076 0.0294 C 0 0 0 0 0 0 -3.0289 1.7656 -0.1729 S 0 0 0 0 0 0 -0.2671 -0.0738 0.0036 C 0 0 0 0 0 0 -0.7059 -0.6596 -1.3594 C 0 0 0 0 0 0 -0.4585 -2.1765 -1.4016 C 0 0 0 0 0 0 -1.1505 -2.8878 -0.2257 C 0 0 0 0 0 0 -0.7036 -2.3057 1.1267 C 0 0 0 0 0 0 -0.9531 -0.7899 1.1912 C 0 0 0 0 0 0 2.3528 8.8895 4.4170 H 0 0 0 0 0 0 0.3047 10.2994 4.3135 H 0 0 0 0 0 0 -1.6848 9.5075 3.0400 H 0 0 0 0 0 0 2.4230 6.6969 3.2575 H 0 0 0 0 0 0 -2.7702 4.4487 0.8687 H 0 0 0 0 0 0 -2.0596 5.1015 -0.6017 H 0 0 0 0 0 0 1.0295 3.8294 2.3090 H 0 0 0 0 0 0 2.0029 4.7701 1.2023 H 0 0 0 0 0 0 0.7806 -0.3692 0.0906 H 0 0 0 0 0 0 -1.7626 -0.4788 -1.5510 H 0 0 0 0 0 0 -0.1572 -0.1796 -2.1708 H 0 0 0 0 0 0 0.6136 -2.3758 -1.3702 H 0 0 0 0 0 0 -0.8187 -2.5849 -2.3465 H 0 0 0 0 0 0 -0.9340 -3.9563 -0.2592 H 0 0 0 0 0 0 -2.2326 -2.7905 -0.3256 H 0 0 0 0 0 0 0.3565 -2.5112 1.2816 H 0 0 0 0 0 0 -1.2343 -2.8036 1.9391 H 0 0 0 0 0 0 -0.5746 -0.3994 2.1368 H 0 0 0 0 0 0 -2.0286 -0.6188 1.1944 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 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00386506 > 13_S_12_16_15_14 > 23.3268 > 0.000169606 > 1 > 13_S_12_16_15_14 > 13_S_12_16_15_14 > ZINC00386506-165 $$$$ ZINC00392165 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.4564 0.9569 -1.0476 C 0 0 0 0 0 0 0.1690 -0.0640 -0.1017 O 0 0 0 0 0 0 -1.0781 -0.6441 -0.1220 C 0 0 0 0 0 0 -2.1043 -0.3023 -1.0378 C 0 0 0 0 0 0 -3.3536 -0.9515 -0.9834 C 0 0 0 0 0 0 -3.5846 -1.9506 -0.0157 C 0 0 0 0 0 0 -2.5709 -2.2958 0.9010 C 0 0 0 0 0 0 -1.3261 -1.6418 0.8416 C 0 0 0 0 0 0 -4.8682 -2.6143 0.0556 N 0 3 0 0 0 0 -5.0187 -3.9465 -0.0770 C 0 0 0 0 0 0 -3.9036 -4.9382 -0.3139 C 0 0 0 0 0 0 -4.4779 -6.2894 -0.7702 C 0 0 0 0 0 0 -5.7042 -6.6718 0.0686 C 0 0 0 0 0 0 -6.8367 -5.6572 -0.1236 C 0 0 0 0 0 0 -6.3115 -4.2943 0.0202 N 0 0 0 0 0 0 -7.1656 -3.1237 0.2191 C 0 0 0 0 0 0 -6.1778 -1.9359 0.2077 C 0 0 1 0 0 0 -6.3298 -1.1161 1.4967 C 0 0 0 0 0 0 -5.5522 -1.3996 2.6470 C 0 0 0 0 0 0 -5.7121 -0.6464 3.8272 C 0 0 0 0 0 0 -6.6604 0.3896 3.8824 C 0 0 0 0 0 0 -7.4561 0.6671 2.7575 C 0 0 0 0 0 0 -7.2979 -0.0831 1.5752 C 0 0 0 0 0 0 -6.8134 1.1086 5.0165 F 0 0 0 0 0 0 -6.5332 -1.1594 -0.9172 O 0 0 0 0 0 0 1.4752 1.3130 -0.8938 H 0 0 0 0 0 0 0.3899 0.5840 -2.0706 H 0 0 0 0 0 0 -0.2115 1.8111 -0.9292 H 0 0 0 0 0 0 -1.9536 0.4546 -1.7935 H 0 0 0 0 0 0 -4.1152 -0.6825 -1.7009 H 0 0 0 0 0 0 -2.7338 -3.0463 1.6601 H 0 0 0 0 0 0 -0.5457 -1.9001 1.5442 H 0 0 0 0 0 0 -3.2019 -4.5561 -1.0576 H 0 0 0 0 0 0 -3.3491 -5.0767 0.6151 H 0 0 0 0 0 0 -4.7572 -6.2356 -1.8238 H 0 0 0 0 0 0 -3.7110 -7.0625 -0.6976 H 0 0 0 0 0 0 -6.0530 -7.6624 -0.2281 H 0 0 0 0 0 0 -5.4366 -6.7472 1.1238 H 0 0 0 0 0 0 -7.6414 -5.8339 0.5918 H 0 0 0 0 0 0 -7.2657 -5.7609 -1.1215 H 0 0 0 0 0 0 -7.6873 -3.2117 1.1732 H 0 0 0 0 0 0 -7.9157 -3.0610 -0.5709 H 0 0 0 0 0 0 -4.8256 -2.1972 2.6550 H 0 0 0 0 0 0 -5.1126 -0.8597 4.7012 H 0 0 0 0 0 0 -8.1930 1.4563 2.8119 H 0 0 0 0 0 0 -7.9451 0.1456 0.7398 H 0 0 0 0 0 0 -6.4971 -0.2449 -0.6688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 9 1 M END > ZINC00392165 > 17_S_25_9_16_18 > 67.4628 > 9.86621e-05 > 1 > 17_S_25_9_16_18 > 17_S_25_9_16_18 > ZINC00392165-166 $$$$ ZINC00392166 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.9667 -6.2570 2.8423 C 0 0 0 0 0 0 4.3067 -6.1907 1.5858 O 0 0 0 0 0 0 3.4704 -5.1266 1.3392 C 0 0 0 0 0 0 2.8112 -5.1165 0.0933 C 0 0 0 0 0 0 1.9335 -4.0715 -0.2517 C 0 0 0 0 0 0 1.7204 -3.0167 0.6563 C 0 0 0 0 0 0 2.3622 -3.0147 1.9111 C 0 0 0 0 0 0 3.2373 -4.0656 2.2503 C 0 0 0 0 0 0 0.8034 -1.9551 0.3193 N 0 3 0 0 0 0 1.1625 -0.6649 0.1854 C 0 0 0 0 0 0 2.5734 -0.1329 0.2860 C 0 0 0 0 0 0 2.5708 1.4054 0.3053 C 0 0 0 0 0 0 1.5533 1.9705 -0.6937 C 0 0 0 0 0 0 0.1288 1.5484 -0.3192 C 0 0 0 0 0 0 0.0933 0.1000 -0.0878 N 0 0 0 0 0 0 -1.1321 -0.6988 -0.1673 C 0 0 0 0 0 0 -0.6454 -2.1420 0.1123 C 0 0 2 0 0 0 -1.2882 -2.7558 1.3626 C 0 0 0 0 0 0 -1.3363 -2.0214 2.5730 C 0 0 0 0 0 0 -1.9015 -2.5853 3.7340 C 0 0 0 0 0 0 -2.4153 -3.8937 3.7059 C 0 0 0 0 0 0 -2.3589 -4.6405 2.5163 C 0 0 0 0 0 0 -1.7957 -4.0795 1.3527 C 0 0 0 0 0 0 -2.9537 -4.4333 4.8220 F 0 0 0 0 0 0 -0.9639 -2.8798 -1.0506 O 0 0 0 0 0 0 5.6312 -5.4047 2.9900 H 0 0 0 0 0 0 4.2535 -6.3078 3.6661 H 0 0 0 0 0 0 5.5770 -7.1595 2.8805 H 0 0 0 0 0 0 2.9824 -5.9269 -0.6017 H 0 0 0 0 0 0 1.4350 -4.0888 -1.2109 H 0 0 0 0 0 0 2.1811 -2.2248 2.6252 H 0 0 0 0 0 0 3.7154 -4.0424 3.2185 H 0 0 0 0 0 0 3.0749 -0.5090 1.1774 H 0 0 0 0 0 0 3.1400 -0.4926 -0.5749 H 0 0 0 0 0 0 2.3313 1.7612 1.3087 H 0 0 0 0 0 0 3.5713 1.7801 0.0816 H 0 0 0 0 0 0 1.7922 1.6422 -1.7068 H 0 0 0 0 0 0 1.6178 3.0598 -0.7037 H 0 0 0 0 0 0 -0.5755 1.8269 -1.1048 H 0 0 0 0 0 0 -0.1867 2.0585 0.5922 H 0 0 0 0 0 0 -1.8662 -0.3470 0.5579 H 0 0 0 0 0 0 -1.5694 -0.5891 -1.1608 H 0 0 0 0 0 0 -0.9384 -1.0190 2.6331 H 0 0 0 0 0 0 -1.9424 -2.0225 4.6560 H 0 0 0 0 0 0 -2.7441 -5.6506 2.5057 H 0 0 0 0 0 0 -1.7473 -4.6967 0.4666 H 0 0 0 0 0 0 -1.8767 -3.1328 -1.0108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 9 1 M END > ZINC00392166 > 17_R_25_9_16_18 > 67.9964 > 0.000117598 > 1 > 17_R_25_9_16_18 > 17_R_25_9_16_18 > ZINC00392166-167 $$$$ ZINC00397707 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.7052 -6.4885 0.7755 C 0 0 0 0 0 0 3.9468 -5.9223 0.1082 C 0 0 0 0 0 0 5.0774 -6.7486 -0.0544 C 0 0 0 0 0 0 6.2409 -6.2468 -0.6635 C 0 0 0 0 0 0 6.2758 -4.9188 -1.1245 C 0 0 0 0 0 0 5.1522 -4.0797 -0.9758 C 0 0 0 0 0 0 3.9871 -4.5770 -0.3339 C 0 0 0 0 0 0 2.8255 -3.7826 -0.1811 N 0 0 0 0 0 0 2.7225 -2.6735 0.6381 C 0 0 0 0 0 0 3.6446 -2.0753 1.1914 O 0 0 0 0 0 0 1.4175 -2.3402 0.7169 O 0 0 0 0 0 0 1.0128 -1.2452 1.4426 C 0 0 0 0 0 0 1.4301 0.0629 1.1075 C 0 0 0 0 0 0 0.9753 1.1712 1.8517 C 0 0 0 0 0 0 0.0867 0.9746 2.9312 C 0 0 0 0 0 0 -0.3460 -0.3283 3.2618 C 0 0 0 0 0 0 0.1152 -1.4313 2.5132 C 0 0 0 0 0 0 -1.3035 -0.5440 4.4180 C 0 0 0 0 0 0 -0.5727 2.5610 4.0008 Br 0 0 0 0 0 0 1.4435 2.5682 1.4920 C 0 0 0 0 0 0 5.2256 -2.6663 -1.5290 C 0 0 0 0 0 0 1.8650 -6.4843 0.0814 H 0 0 0 0 0 0 2.8632 -7.5147 1.1075 H 0 0 0 0 0 0 2.4395 -5.8920 1.6488 H 0 0 0 0 0 0 5.0608 -7.7723 0.2899 H 0 0 0 0 0 0 7.1062 -6.8826 -0.7831 H 0 0 0 0 0 0 7.1715 -4.5477 -1.6007 H 0 0 0 0 0 0 1.9431 -4.1792 -0.4575 H 0 0 0 0 0 0 2.1110 0.2099 0.2816 H 0 0 0 0 0 0 -0.2145 -2.4298 2.7598 H 0 0 0 0 0 0 -0.8631 -0.1780 5.3461 H 0 0 0 0 0 0 -2.2343 -0.0032 4.2445 H 0 0 0 0 0 0 -1.5438 -1.5990 4.5506 H 0 0 0 0 0 0 0.5923 3.1979 1.2320 H 0 0 0 0 0 0 1.9601 3.0224 2.3382 H 0 0 0 0 0 0 2.1291 2.5567 0.6446 H 0 0 0 0 0 0 5.4707 -1.9629 -0.7332 H 0 0 0 0 0 0 5.9929 -2.5851 -2.2987 H 0 0 0 0 0 0 4.2780 -2.3686 -1.9773 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 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 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 18 32 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00397707 > -0.601192 > 0.000117342 > 1 > ZINC00397707-168 $$$$ ZINC00397735 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.4561 4.5970 -0.2924 C 0 0 0 0 0 0 -1.3483 3.5737 -0.1522 C 0 0 0 0 0 0 -1.5415 2.2548 -0.6039 C 0 0 0 0 0 0 -0.5119 1.3043 -0.4764 C 0 0 0 0 0 0 0.7274 1.6596 0.1090 C 0 0 0 0 0 0 0.9215 2.9908 0.5548 C 0 0 0 0 0 0 -0.1159 3.9380 0.4230 C 0 0 0 0 0 0 2.2369 3.4217 1.1813 C 0 0 0 0 0 0 1.8076 0.7467 0.2561 N 0 0 0 0 0 0 1.8274 -0.6281 0.0862 C 0 0 0 0 0 0 0.8983 -1.3595 -0.2537 O 0 0 0 0 0 0 3.0751 -1.0503 0.3715 O 0 0 0 0 0 0 3.3888 -2.3849 0.2800 C 0 0 0 0 0 0 3.5769 -2.9866 -0.9843 C 0 0 0 0 0 0 3.9371 -4.3465 -1.0854 C 0 0 0 0 0 0 4.1244 -5.1058 0.0889 C 0 0 0 0 0 0 3.9553 -4.5057 1.3508 C 0 0 0 0 0 0 3.5939 -3.1461 1.4540 C 0 0 0 0 0 0 3.4166 -2.5118 2.8212 C 0 0 0 0 0 0 4.6447 -7.0559 -0.0170 Br 0 0 0 0 0 0 4.1198 -4.9866 -2.4478 C 0 0 0 0 0 0 -2.3539 5.1347 -1.2352 H 0 0 0 0 0 0 -3.4350 4.1170 -0.2747 H 0 0 0 0 0 0 -2.4225 5.3207 0.5225 H 0 0 0 0 0 0 -2.4792 1.9626 -1.0536 H 0 0 0 0 0 0 -0.7024 0.3082 -0.8444 H 0 0 0 0 0 0 0.0326 4.9522 0.7641 H 0 0 0 0 0 0 3.0534 3.3061 0.4683 H 0 0 0 0 0 0 2.2080 4.4670 1.4897 H 0 0 0 0 0 0 2.4529 2.8197 2.0643 H 0 0 0 0 0 0 2.6845 1.1285 0.5670 H 0 0 0 0 0 0 3.4323 -2.3978 -1.8784 H 0 0 0 0 0 0 4.1064 -5.1020 2.2383 H 0 0 0 0 0 0 2.3877 -2.1732 2.9478 H 0 0 0 0 0 0 3.6427 -3.2153 3.6227 H 0 0 0 0 0 0 4.0773 -1.6513 2.9291 H 0 0 0 0 0 0 5.1364 -5.3661 -2.5547 H 0 0 0 0 0 0 3.4284 -5.8212 -2.5681 H 0 0 0 0 0 0 3.9356 -4.2760 -3.2537 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 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00397735 > -1.53993 > 7.82406e-05 > 1 > ZINC00397735-169 $$$$ ZINC00398408 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.8213 4.8391 -3.3978 C 0 0 0 0 0 0 -3.4842 5.4827 -3.7029 C 0 0 0 0 0 0 -3.0969 5.7089 -5.0384 C 0 0 0 0 0 0 -1.8535 6.3057 -5.3171 C 0 0 0 0 0 0 -0.9919 6.6758 -4.2667 C 0 0 0 0 0 0 -1.3685 6.4470 -2.9211 C 0 0 0 0 0 0 -2.6198 5.8516 -2.6517 C 0 0 0 0 0 0 -0.5646 6.7930 -1.8023 N 0 0 0 0 0 0 0.7333 7.2771 -1.7724 C 0 0 0 0 0 0 1.4724 7.5108 -2.7279 O 0 0 0 0 0 0 1.0654 7.4605 -0.4790 O 0 0 0 0 0 0 2.3110 7.9419 -0.1574 C 0 0 0 0 0 0 3.3696 7.0244 0.0177 C 0 0 0 0 0 0 4.6590 7.4686 0.3743 C 0 0 0 0 0 0 4.8871 8.8476 0.5693 C 0 0 0 0 0 0 3.8298 9.7632 0.4162 C 0 0 0 0 0 0 2.5326 9.3256 0.0674 C 0 0 0 0 0 0 1.4095 10.3509 -0.0874 C 0 0 0 0 0 0 1.2430 11.2225 1.1685 C 0 0 0 0 0 0 1.6161 11.2049 -1.3466 C 0 0 0 0 0 0 6.4526 9.4360 1.0018 Cl 0 0 0 0 0 0 5.7862 6.4661 0.5397 C 0 0 0 0 0 0 -4.7056 3.7593 -3.3022 H 0 0 0 0 0 0 -5.2354 5.2251 -2.4659 H 0 0 0 0 0 0 -5.5413 5.0381 -4.1922 H 0 0 0 0 0 0 -3.7488 5.4276 -5.8532 H 0 0 0 0 0 0 -1.5566 6.4821 -6.3405 H 0 0 0 0 0 0 -0.0506 7.1352 -4.5256 H 0 0 0 0 0 0 -2.9241 5.6710 -1.6311 H 0 0 0 0 0 0 -0.9660 6.6584 -0.8892 H 0 0 0 0 0 0 3.1859 5.9713 -0.1371 H 0 0 0 0 0 0 4.0265 10.8136 0.5676 H 0 0 0 0 0 0 0.4644 9.8239 -0.2145 H 0 0 0 0 0 0 1.0688 10.6056 2.0507 H 0 0 0 0 0 0 2.1206 11.8392 1.3615 H 0 0 0 0 0 0 0.3904 11.8944 1.0661 H 0 0 0 0 0 0 1.6689 10.5763 -2.2369 H 0 0 0 0 0 0 0.7929 11.9054 -1.4886 H 0 0 0 0 0 0 2.5393 11.7827 -1.2951 H 0 0 0 0 0 0 6.5928 6.6860 -0.1603 H 0 0 0 0 0 0 6.1886 6.5116 1.5521 H 0 0 0 0 0 0 5.4476 5.4465 0.3551 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 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 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 31 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00398408 > 5.02333 > 0.000110209 > 1 > ZINC00398408-170 $$$$ ZINC00399307 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 3.2138 3.2518 6.6186 C 0 0 0 0 0 0 3.5917 2.8407 5.2104 C 0 0 0 0 0 0 4.0687 1.5411 4.9557 C 0 0 0 0 0 0 4.4104 1.1627 3.6450 C 0 0 0 0 0 0 4.2818 2.0779 2.5793 C 0 0 0 0 0 0 3.8087 3.3903 2.8275 C 0 0 0 0 0 0 3.4581 3.7585 4.1493 C 0 0 0 0 0 0 3.6827 4.2722 1.7198 N 0 0 0 0 0 0 3.5110 5.6466 1.7103 C 0 0 0 0 0 0 3.4006 6.3991 2.6777 O 0 0 0 0 0 0 3.4980 6.0415 0.4216 O 0 0 0 0 0 0 3.3493 7.3730 0.1192 C 0 0 0 0 0 0 2.0458 7.8919 -0.0382 C 0 0 0 0 0 0 1.8429 9.2455 -0.3750 C 0 0 0 0 0 0 2.9600 10.0862 -0.5678 C 0 0 0 0 0 0 4.2610 9.5678 -0.4326 C 0 0 0 0 0 0 4.4733 8.2103 -0.1039 C 0 0 0 0 0 0 5.9021 7.6841 0.0318 C 0 0 0 0 0 0 6.7422 7.9559 -1.2272 C 0 0 0 0 0 0 6.5750 8.2428 1.2937 C 0 0 0 0 0 0 2.7572 11.7523 -0.9763 Cl 0 0 0 0 0 0 0.4324 9.7859 -0.5215 C 0 0 0 0 0 0 4.6608 1.6348 1.1764 C 0 0 0 0 0 0 2.1459 3.1031 6.7798 H 0 0 0 0 0 0 3.7591 2.6655 7.3585 H 0 0 0 0 0 0 3.4436 4.3042 6.7886 H 0 0 0 0 0 0 4.1715 0.8290 5.7619 H 0 0 0 0 0 0 4.7728 0.1614 3.4642 H 0 0 0 0 0 0 3.0752 4.7421 4.3740 H 0 0 0 0 0 0 3.7894 3.8703 0.8040 H 0 0 0 0 0 0 1.1972 7.2412 0.1148 H 0 0 0 0 0 0 5.1013 10.2285 -0.5820 H 0 0 0 0 0 0 5.8708 6.6008 0.1436 H 0 0 0 0 0 0 6.8837 9.0216 -1.4060 H 0 0 0 0 0 0 7.7321 7.5074 -1.1392 H 0 0 0 0 0 0 6.2678 7.5298 -2.1118 H 0 0 0 0 0 0 6.6616 9.3290 1.2574 H 0 0 0 0 0 0 6.0001 7.9868 2.1852 H 0 0 0 0 0 0 7.5772 7.8333 1.4217 H 0 0 0 0 0 0 0.2616 10.5936 0.1910 H 0 0 0 0 0 0 0.2791 10.1777 -1.5275 H 0 0 0 0 0 0 -0.3149 9.0130 -0.3413 H 0 0 0 0 0 0 3.7936 1.6772 0.5171 H 0 0 0 0 0 0 5.4417 2.2794 0.7719 H 0 0 0 0 0 0 5.0367 0.6115 1.1696 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 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 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 31 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC00399307 > 0.25346 > 0.000114368 > 1 > ZINC00399307-171 $$$$ ZINC00400249 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.9655 2.8408 -0.8862 C 0 0 0 0 0 0 -1.5425 2.5144 -0.4821 C 0 0 0 0 0 0 -1.1953 1.2023 -0.1088 C 0 0 0 0 0 0 0.1293 0.9034 0.2571 C 0 0 0 0 0 0 1.1167 1.9108 0.2564 C 0 0 0 0 0 0 0.7745 3.2359 -0.1107 C 0 0 0 0 0 0 -0.5598 3.5245 -0.4875 C 0 0 0 0 0 0 1.8060 4.2141 -0.1119 N 0 0 0 0 0 0 1.7010 5.5950 -0.1449 C 0 0 0 0 0 0 0.6736 6.2698 -0.2029 O 0 0 0 0 0 0 2.9534 6.0955 -0.0938 O 0 0 0 0 0 0 3.1710 7.4528 -0.0830 C 0 0 0 0 0 0 3.9299 8.0294 -1.1207 C 0 0 0 0 0 0 4.2021 9.4134 -1.1279 C 0 0 0 0 0 0 3.7181 10.2301 -0.0798 C 0 0 0 0 0 0 2.9675 9.6562 0.9721 C 0 0 0 0 0 0 2.7031 8.2708 0.9694 C 0 0 0 0 0 0 2.4401 10.5178 2.1051 C 0 0 0 0 0 0 4.0488 11.9292 -0.0820 Cl 0 0 0 0 0 0 5.0127 10.0130 -2.2627 C 0 0 0 0 0 0 2.5374 1.5521 0.6577 C 0 0 0 0 0 0 -3.0732 2.7750 -1.9690 H 0 0 0 0 0 0 -3.6725 2.1495 -0.4268 H 0 0 0 0 0 0 -3.2335 3.8510 -0.5750 H 0 0 0 0 0 0 -1.9407 0.4200 -0.1046 H 0 0 0 0 0 0 0.3818 -0.1084 0.5386 H 0 0 0 0 0 0 -0.8525 4.5170 -0.7941 H 0 0 0 0 0 0 2.7500 3.8805 -0.0163 H 0 0 0 0 0 0 4.2994 7.4001 -1.9170 H 0 0 0 0 0 0 2.1291 7.8294 1.7713 H 0 0 0 0 0 0 3.2645 11.0023 2.6291 H 0 0 0 0 0 0 1.7785 11.2919 1.7150 H 0 0 0 0 0 0 1.8779 9.9287 2.8299 H 0 0 0 0 0 0 5.9169 10.4835 -1.8754 H 0 0 0 0 0 0 5.3099 9.2562 -2.9888 H 0 0 0 0 0 0 4.4285 10.7709 -2.7855 H 0 0 0 0 0 0 3.2220 1.7240 -0.1731 H 0 0 0 0 0 0 2.8569 2.1565 1.5072 H 0 0 0 0 0 0 2.6173 0.5037 0.9459 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 21 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 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 18 32 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00400249 > 1.75533 > 5.86248e-05 > 1 > ZINC00400249-172 $$$$ ZINC00400454 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -7.3223 -0.2875 7.4983 C 0 0 0 0 0 0 -6.5251 0.3292 6.3678 C 0 0 0 0 0 0 -7.0500 0.3554 5.0609 C 0 0 0 0 0 0 -6.3057 0.9271 4.0113 C 0 0 0 0 0 0 -5.0303 1.4809 4.2523 C 0 0 0 0 0 0 -4.5046 1.4461 5.5665 C 0 0 0 0 0 0 -5.2498 0.8740 6.6155 C 0 0 0 0 0 0 -4.3444 2.0316 3.1370 N 0 0 0 0 0 0 -3.1514 2.7355 3.1034 C 0 0 0 0 0 0 -2.4265 3.0350 4.0513 O 0 0 0 0 0 0 -2.9035 3.0471 1.8156 O 0 0 0 0 0 0 -1.7692 3.7507 1.4915 C 0 0 0 0 0 0 -1.8176 5.1616 1.5053 C 0 0 0 0 0 0 -0.6870 5.9267 1.1543 C 0 0 0 0 0 0 0.5027 5.2700 0.7735 C 0 0 0 0 0 0 0.5487 3.8642 0.7381 C 0 0 0 0 0 0 -0.5824 3.0899 1.0802 C 0 0 0 0 0 0 -0.4936 1.5648 1.0273 C 0 0 0 0 0 0 -0.0292 1.0585 -0.3485 C 0 0 0 0 0 0 0.3950 1.0276 2.1584 C 0 0 0 0 0 0 1.9132 6.1683 0.3406 Cl 0 0 0 0 0 0 -0.7566 7.4422 1.1935 C 0 0 0 0 0 0 -7.0801 -1.3461 7.5953 H 0 0 0 0 0 0 -7.0986 0.2045 8.4453 H 0 0 0 0 0 0 -8.3934 -0.1945 7.3168 H 0 0 0 0 0 0 -8.0249 -0.0629 4.8568 H 0 0 0 0 0 0 -6.7280 0.9369 3.0174 H 0 0 0 0 0 0 -3.5307 1.8466 5.8016 H 0 0 0 0 0 0 -4.8327 0.8558 7.6120 H 0 0 0 0 0 0 -4.7762 1.9264 2.2339 H 0 0 0 0 0 0 -2.7317 5.6551 1.8015 H 0 0 0 0 0 0 1.4692 3.3819 0.4464 H 0 0 0 0 0 0 -1.4880 1.1470 1.1809 H 0 0 0 0 0 0 -0.0449 -0.0310 -0.3882 H 0 0 0 0 0 0 0.9861 1.3770 -0.5837 H 0 0 0 0 0 0 -0.6847 1.4237 -1.1398 H 0 0 0 0 0 0 1.4206 1.3870 2.0709 H 0 0 0 0 0 0 0.0161 1.3428 3.1319 H 0 0 0 0 0 0 0.4231 -0.0622 2.1552 H 0 0 0 0 0 0 -0.5475 7.8571 0.2071 H 0 0 0 0 0 0 -1.7407 7.7915 1.5064 H 0 0 0 0 0 0 -0.0199 7.8360 1.8945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00400454 > 3.2232 > 6.88047e-05 > 1 > ZINC00400454-173 $$$$ ZINC00401772 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 3.0819 1.4324 -0.1096 C 0 0 0 0 0 0 1.6251 1.8550 -0.0494 C 0 0 0 0 0 0 0.6242 0.9476 -0.4516 C 0 0 0 0 0 0 -0.7343 1.3116 -0.4051 C 0 0 0 0 0 0 -1.1121 2.5959 0.0508 C 0 0 0 0 0 0 -0.1075 3.5033 0.4474 C 0 0 0 0 0 0 1.2561 3.1433 0.4029 C 0 0 0 0 0 0 2.3072 4.1468 0.8432 C 0 0 0 0 0 0 -2.4568 3.0481 0.1217 N 0 0 0 0 0 0 -3.6297 2.3309 -0.0472 C 0 0 0 0 0 0 -3.7528 1.1349 -0.3103 O 0 0 0 0 0 0 -4.6553 3.1849 0.1225 O 0 0 0 0 0 0 -5.9404 2.7072 0.0554 C 0 0 0 0 0 0 -6.6179 2.7106 -1.1795 C 0 0 0 0 0 0 -7.9486 2.2577 -1.2640 C 0 0 0 0 0 0 -8.6113 1.8035 -0.1008 C 0 0 0 0 0 0 -7.9414 1.8027 1.1480 C 0 0 0 0 0 0 -6.6067 2.2745 1.2241 C 0 0 0 0 0 0 -5.7776 2.3545 2.7437 Cl 0 0 0 0 0 0 -8.6639 1.3149 2.3990 C 0 0 0 0 0 0 -10.2551 1.2694 -0.2150 Cl 0 0 0 0 0 0 -8.6566 2.2636 -2.6073 C 0 0 0 0 0 0 3.6425 2.0877 -0.7763 H 0 0 0 0 0 0 3.5331 1.4754 0.8818 H 0 0 0 0 0 0 3.1854 0.4120 -0.4794 H 0 0 0 0 0 0 0.8899 -0.0392 -0.8013 H 0 0 0 0 0 0 -1.4627 0.5848 -0.7292 H 0 0 0 0 0 0 -0.3829 4.4882 0.7945 H 0 0 0 0 0 0 2.9924 4.3658 0.0241 H 0 0 0 0 0 0 1.8549 5.0865 1.1607 H 0 0 0 0 0 0 2.8822 3.7532 1.6816 H 0 0 0 0 0 0 -2.6041 4.0128 0.3683 H 0 0 0 0 0 0 -6.1044 3.0587 -2.0638 H 0 0 0 0 0 0 -9.3268 0.4793 2.1762 H 0 0 0 0 0 0 -7.9763 0.9578 3.1643 H 0 0 0 0 0 0 -9.2607 2.1215 2.8246 H 0 0 0 0 0 0 -8.9748 1.2547 -2.8725 H 0 0 0 0 0 0 -9.5393 2.9028 -2.5692 H 0 0 0 0 0 0 -8.0082 2.6310 -3.4029 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 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 22 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 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00401772 > -2.58831 > 0.000104504 > 1 > ZINC00401772-174 $$$$ ZINC00401776 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.4569 4.5906 -0.2978 C 0 0 0 0 0 0 -1.3490 3.5676 -0.1557 C 0 0 0 0 0 0 -1.5405 2.2489 -0.6084 C 0 0 0 0 0 0 -0.5108 1.2987 -0.4791 C 0 0 0 0 0 0 0.7271 1.6544 0.1093 C 0 0 0 0 0 0 0.9195 2.9854 0.5561 C 0 0 0 0 0 0 -0.1179 3.9322 0.4224 C 0 0 0 0 0 0 2.2334 3.4165 1.1857 C 0 0 0 0 0 0 1.8073 0.7418 0.2583 N 0 0 0 0 0 0 1.8284 -0.6328 0.0872 C 0 0 0 0 0 0 0.9005 -1.3643 -0.2558 O 0 0 0 0 0 0 3.0758 -1.0542 0.3753 O 0 0 0 0 0 0 3.3916 -2.3883 0.2837 C 0 0 0 0 0 0 3.5778 -2.9906 -0.9803 C 0 0 0 0 0 0 3.9408 -4.3498 -1.0830 C 0 0 0 0 0 0 4.1332 -5.1090 0.0925 C 0 0 0 0 0 0 3.9655 -4.5069 1.3541 C 0 0 0 0 0 0 3.6012 -3.1481 1.4574 C 0 0 0 0 0 0 3.4260 -2.5132 2.8245 C 0 0 0 0 0 0 4.5810 -6.7754 0.0095 Cl 0 0 0 0 0 0 4.1194 -4.9828 -2.4507 C 0 0 0 0 0 0 -2.3528 5.1287 -1.2402 H 0 0 0 0 0 0 -3.4356 4.1102 -0.2824 H 0 0 0 0 0 0 -2.4253 5.3138 0.5175 H 0 0 0 0 0 0 -2.4772 1.9565 -1.0602 H 0 0 0 0 0 0 -0.7001 0.3028 -0.8479 H 0 0 0 0 0 0 0.0294 4.9463 0.7644 H 0 0 0 0 0 0 3.0516 3.3014 0.4745 H 0 0 0 0 0 0 2.2035 4.4617 1.4944 H 0 0 0 0 0 0 2.4477 2.8142 2.0689 H 0 0 0 0 0 0 2.6833 1.1237 0.5716 H 0 0 0 0 0 0 3.4296 -2.4022 -1.8740 H 0 0 0 0 0 0 4.1195 -5.0999 2.2435 H 0 0 0 0 0 0 2.3971 -2.1753 2.9528 H 0 0 0 0 0 0 3.6540 -3.2162 3.6259 H 0 0 0 0 0 0 4.0864 -1.6523 2.9306 H 0 0 0 0 0 0 5.1363 -5.3593 -2.5646 H 0 0 0 0 0 0 3.4286 -5.8175 -2.5736 H 0 0 0 0 0 0 3.9306 -4.2681 -3.2519 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 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00401776 > -1.21499 > 0.000137179 > 1 > ZINC00401776-175 $$$$ ZINC00407759 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -7.1997 4.4438 1.7756 C 0 0 0 0 0 0 -5.9583 3.6420 1.4284 C 0 0 0 0 0 0 -5.9005 2.2745 1.7694 C 0 0 0 0 0 0 -4.7614 1.5087 1.4581 C 0 0 0 0 0 0 -3.6631 2.1070 0.8064 C 0 0 0 0 0 0 -3.7215 3.4733 0.4585 C 0 0 0 0 0 0 -4.8620 4.2450 0.7667 C 0 0 0 0 0 0 -4.8952 5.7122 0.3775 C 0 0 0 0 0 0 -2.4683 1.3159 0.4634 C 0 0 0 0 0 0 -2.5333 0.0183 0.0874 C 0 0 0 0 0 0 -1.2935 -0.8247 -0.2085 C 0 0 2 0 0 0 -1.2686 -1.6165 0.5404 H 0 0 0 0 0 0 -0.0946 -0.0200 -0.0183 N 0 0 0 0 0 0 -0.0362 1.2498 0.3809 C 0 0 0 0 0 0 1.1935 1.7185 0.5084 N 0 0 0 0 0 0 1.8930 0.5952 0.1546 C 0 0 0 0 0 0 1.1706 -0.4840 -0.1516 N 0 0 0 0 0 0 3.3796 0.5505 0.1187 C 0 0 0 0 0 0 -1.2258 1.9197 0.6268 N 0 0 0 0 0 0 -1.3233 -1.4598 -1.5952 C 0 0 0 0 0 0 -1.6827 -0.6948 -2.7279 C 0 0 0 0 0 0 -1.7043 -1.2861 -4.0064 C 0 0 0 0 0 0 -1.3639 -2.6426 -4.1616 C 0 0 0 0 0 0 -0.9997 -3.4083 -3.0385 C 0 0 0 0 0 0 -0.9780 -2.8191 -1.7588 C 0 0 0 0 0 0 -1.3850 -3.2100 -5.3903 F 0 0 0 0 0 0 -6.9458 5.2744 2.4344 H 0 0 0 0 0 0 -7.6604 4.8442 0.8724 H 0 0 0 0 0 0 -7.9421 3.8289 2.2847 H 0 0 0 0 0 0 -6.7309 1.8028 2.2745 H 0 0 0 0 0 0 -4.7345 0.4658 1.7363 H 0 0 0 0 0 0 -2.8914 3.9289 -0.0610 H 0 0 0 0 0 0 -5.0126 6.3390 1.2616 H 0 0 0 0 0 0 -3.9759 6.0130 -0.1255 H 0 0 0 0 0 0 -5.7259 5.9082 -0.3007 H 0 0 0 0 0 0 -3.4861 -0.4795 -0.0217 H 0 0 0 0 0 0 3.7217 0.2279 -0.8646 H 0 0 0 0 0 0 3.7987 1.5350 0.3264 H 0 0 0 0 0 0 3.7516 -0.1508 0.8652 H 0 0 0 0 0 0 -1.1601 2.8654 0.9704 H 0 0 0 0 0 0 -1.9380 0.3499 -2.6205 H 0 0 0 0 0 0 -1.9786 -0.7014 -4.8718 H 0 0 0 0 0 0 -0.7330 -4.4470 -3.1639 H 0 0 0 0 0 0 -0.6852 -3.4127 -0.9049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00407759 > 11_S_13_20_10_12 > -4.2731 > 9.87142e-05 > 1 > 11_S_13_20_10_12 > 11_S_13_20_10_12 > ZINC00407759-176 $$$$ ZINC00411207 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.7877 -0.7394 0.1118 C 0 0 0 0 0 0 2.4660 -0.0017 0.0607 C 0 0 0 0 0 0 1.2538 -0.7216 0.0398 C 0 0 0 0 0 0 0.0248 -0.0355 -0.0086 C 0 0 0 0 0 0 0.0002 1.3742 -0.0412 C 0 0 0 0 0 0 1.2131 2.0935 -0.0166 C 0 0 0 0 0 0 2.4423 1.4077 0.0318 C 0 0 0 0 0 0 -1.3236 2.1129 -0.0906 C 0 0 0 0 0 0 -1.9007 2.4391 1.6006 S 0 0 0 0 0 0 -3.4374 3.2944 1.3207 C 0 0 0 0 0 0 -4.0775 3.6511 2.4405 N 0 0 0 0 0 0 -5.2382 4.2971 2.1357 C 0 0 0 0 0 0 -5.6885 4.5472 0.8121 C 0 0 0 0 0 0 -6.9429 5.2456 0.9357 C 0 0 0 0 0 0 -7.8888 5.7718 0.0270 C 0 0 0 0 0 0 -9.0535 6.4216 0.4836 C 0 0 0 0 0 0 -9.2895 6.5506 1.8665 C 0 0 0 0 0 0 -8.3639 6.0357 2.7957 C 0 0 0 0 0 0 -7.1991 5.3883 2.3344 C 0 0 0 0 0 0 -6.1518 4.8058 3.0463 N 0 0 0 0 0 0 -6.0617 4.7559 4.0489 H 0 0 0 0 0 0 -8.6195 6.1765 4.2831 C 0 0 0 0 0 0 -10.0532 6.9743 -0.5113 C 0 0 0 0 0 0 -4.9527 4.1373 -0.2306 N 0 0 0 0 0 0 -3.8016 3.4966 0.0414 N 0 0 0 0 0 0 4.1420 -0.9458 -0.8983 H 0 0 0 0 0 0 4.5442 -0.1477 0.6279 H 0 0 0 0 0 0 3.6843 -1.6871 0.6410 H 0 0 0 0 0 0 1.2605 -1.8017 0.0634 H 0 0 0 0 0 0 -0.8996 -0.5947 -0.0170 H 0 0 0 0 0 0 1.2037 3.1737 -0.0311 H 0 0 0 0 0 0 3.3652 1.9692 0.0492 H 0 0 0 0 0 0 -1.2068 3.0532 -0.6308 H 0 0 0 0 0 0 -2.0637 1.5176 -0.6269 H 0 0 0 0 0 0 -7.7053 5.6676 -1.0328 H 0 0 0 0 0 0 -10.1851 7.0465 2.2130 H 0 0 0 0 0 0 -7.8150 6.7417 4.7541 H 0 0 0 0 0 0 -9.5570 6.6978 4.4787 H 0 0 0 0 0 0 -8.6758 5.1941 4.7526 H 0 0 0 0 0 0 -10.8149 6.2267 -0.7336 H 0 0 0 0 0 0 -10.5472 7.8618 -0.1147 H 0 0 0 0 0 0 -9.5626 7.2527 -1.4445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 25 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 24 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 M END > ZINC00411207 > 12.2993 > 0.000147685 > 1 > ZINC00411207-177 $$$$ ZINC00413727 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.0294 1.6016 1.5776 C 0 0 0 0 0 0 5.1833 0.8329 0.5597 C 0 0 0 0 0 0 6.0304 0.3261 -0.6122 C 0 0 0 0 0 0 4.4879 -0.2639 1.2216 N 0 0 0 0 0 0 3.2652 -0.7057 0.6916 C 0 0 0 0 0 0 2.8704 -1.9199 0.1651 C 0 0 0 0 0 0 1.5378 -1.8445 -0.2385 N 0 0 0 0 0 0 1.1111 -0.6245 0.0584 C 0 0 0 0 0 0 2.1477 0.1231 0.6636 N 0 0 0 0 0 0 1.9558 1.3978 1.1089 C 0 0 0 0 0 0 0.7327 2.0005 0.9423 C 0 0 0 0 0 0 -0.3284 1.3013 0.3200 C 0 0 0 0 0 0 -0.1489 0.0068 -0.1129 C 0 0 0 0 0 0 0.4900 3.6134 1.4973 Cl 0 0 0 0 0 0 3.6066 -3.1845 -0.0138 C 0 0 0 0 0 0 5.0146 -3.2150 -0.0884 C 0 0 0 0 0 0 5.7057 -4.4316 -0.2509 C 0 0 0 0 0 0 5.0081 -5.6587 -0.3419 C 0 0 0 0 0 0 3.5960 -5.6259 -0.2678 C 0 0 0 0 0 0 2.9075 -4.4076 -0.1072 C 0 0 0 0 0 0 5.6746 -6.8329 -0.4967 N 0 0 0 0 0 0 5.0429 -8.1345 -0.2926 C 0 0 0 0 0 0 7.0810 -6.9013 -0.8865 C 0 0 0 0 0 0 6.5296 2.4506 1.1105 H 0 0 0 0 0 0 5.4122 1.9918 2.3875 H 0 0 0 0 0 0 6.7979 0.9681 2.0217 H 0 0 0 0 0 0 4.4554 1.5289 0.1425 H 0 0 0 0 0 0 5.4200 -0.2076 -1.3418 H 0 0 0 0 0 0 6.5036 1.1574 -1.1357 H 0 0 0 0 0 0 6.8246 -0.3421 -0.2788 H 0 0 0 0 0 0 5.1056 -1.0199 1.4916 H 0 0 0 0 0 0 2.7996 1.8703 1.5955 H 0 0 0 0 0 0 -1.2924 1.7857 0.1930 H 0 0 0 0 0 0 -0.9514 -0.5525 -0.5794 H 0 0 0 0 0 0 5.5805 -2.3017 -0.0320 H 0 0 0 0 0 0 6.7831 -4.4015 -0.2961 H 0 0 0 0 0 0 3.0134 -6.5307 -0.3432 H 0 0 0 0 0 0 1.8286 -4.4150 -0.0559 H 0 0 0 0 0 0 4.4122 -8.3899 -1.1451 H 0 0 0 0 0 0 5.7767 -8.9314 -0.1660 H 0 0 0 0 0 0 4.4230 -8.1279 0.6050 H 0 0 0 0 0 0 7.2944 -6.1975 -1.6923 H 0 0 0 0 0 0 7.7238 -6.6606 -0.0388 H 0 0 0 0 0 0 7.3585 -7.8920 -1.2485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00413727 > 11.3458 > 7.62235e-05 > 1 > ZINC00413727-178 $$$$ ZINC00413727 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.9511 1.6789 1.6916 C 0 0 0 0 0 0 5.1774 0.8762 0.6414 C 0 0 0 0 0 0 6.1043 0.3693 -0.4686 C 0 0 0 0 0 0 4.4658 -0.2236 1.2852 N 0 0 0 0 0 0 3.2839 -0.7010 0.7139 C 0 0 0 0 0 0 2.9065 -1.9176 0.1717 C 0 0 0 0 0 0 1.1401 -0.5859 0.0204 C 0 0 0 0 0 0 2.1314 0.0541 0.6171 N 0 0 0 0 0 0 1.9610 1.3292 1.1096 C 0 0 0 0 0 0 0.7424 1.9451 0.9242 C 0 0 0 0 0 0 -0.3042 1.2586 0.2503 C 0 0 0 0 0 0 -0.1111 -0.0330 -0.2070 C 0 0 0 0 0 0 0.4861 3.5415 1.5141 Cl 0 0 0 0 0 0 3.6113 -3.1924 -0.0046 C 0 0 0 0 0 0 4.9901 -3.2178 -0.2950 C 0 0 0 0 0 0 5.6654 -4.4404 -0.4740 C 0 0 0 0 0 0 4.9807 -5.6728 -0.3620 C 0 0 0 0 0 0 3.5985 -5.6418 -0.0633 C 0 0 0 0 0 0 2.9215 -4.4192 0.1122 C 0 0 0 0 0 0 5.6308 -6.8510 -0.5343 N 0 0 0 0 0 0 5.0799 -8.1361 -0.1075 C 0 0 0 0 0 0 6.9527 -6.9485 -1.1510 C 0 0 0 0 0 0 6.4607 2.5305 1.2384 H 0 0 0 0 0 0 5.2892 2.0717 2.4640 H 0 0 0 0 0 0 6.7101 1.0707 2.1855 H 0 0 0 0 0 0 4.4640 1.5515 0.1684 H 0 0 0 0 0 0 5.5485 -0.1407 -1.2556 H 0 0 0 0 0 0 6.6309 1.1998 -0.9415 H 0 0 0 0 0 0 6.8627 -0.3141 -0.0845 H 0 0 0 0 0 0 5.1021 -0.9482 1.6043 H 0 0 0 0 0 0 2.8029 1.7690 1.6375 H 0 0 0 0 0 0 -1.2615 1.7560 0.1110 H 0 0 0 0 0 0 -0.8923 -0.5956 -0.7101 H 0 0 0 0 0 0 5.5475 -2.3003 -0.3890 H 0 0 0 0 0 0 6.7233 -4.4137 -0.6886 H 0 0 0 0 0 0 3.0356 -6.5585 0.0301 H 0 0 0 0 0 0 1.8705 -4.4459 0.3562 H 0 0 0 0 0 0 4.3315 -8.4876 -0.8190 H 0 0 0 0 0 0 5.8504 -8.9043 -0.0262 H 0 0 0 0 0 0 4.6120 -8.0540 0.8744 H 0 0 0 0 0 0 7.0264 -6.2980 -2.0235 H 0 0 0 0 0 0 7.7289 -6.6619 -0.4401 H 0 0 0 0 0 0 7.1704 -7.9613 -1.4934 H 0 0 0 0 0 0 1.5862 -1.8052 -0.2778 N 0 3 0 0 0 0 1.0887 -2.5474 -0.7496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 6 14 1 0 0 0 6 44 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 44 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC00413727 > 26.7429 > 0.000110781 > 1 > ZINC00413727-179 $$$$ ZINC00413896 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 7.0127 4.5300 -0.1622 C 0 0 0 0 0 0 5.8374 3.5865 -0.0319 C 0 0 0 0 0 0 4.6398 4.1188 -0.2479 N 0 0 0 0 0 0 3.6310 3.2133 -0.1044 C 0 0 0 0 0 0 3.7718 1.8360 0.2420 C 0 0 0 0 0 0 2.4839 1.1573 0.3152 C 0 0 0 0 0 0 1.4525 2.0177 0.0140 C 0 0 0 0 0 0 1.9490 3.6434 -0.3504 S 0 0 0 0 0 0 0.0070 1.6390 -0.0195 C 0 0 0 0 0 0 -0.2033 0.1109 -0.0506 C 0 0 1 0 0 0 0.0551 -0.2366 -1.0523 H 0 0 0 0 0 0 0.7549 -0.5932 0.9330 C 0 0 0 0 0 0 2.2381 -0.2920 0.6420 C 0 0 0 0 0 0 -1.6679 -0.2661 0.2170 C 0 0 0 0 0 0 5.1227 1.4479 0.4297 C 0 0 0 0 0 0 6.1322 2.3315 0.2908 N 0 0 0 0 0 0 5.6000 -0.2069 0.8410 S 0 0 0 0 0 0 7.4041 -0.2004 1.0337 C 0 0 0 0 0 0 7.8923 -1.5907 1.4011 C 0 0 0 0 0 0 7.9336 -2.6180 0.4409 C 0 0 0 0 0 0 8.4012 -3.8849 0.8290 C 0 0 0 0 0 0 8.8061 -4.0719 2.1616 C 0 0 0 0 0 0 8.7703 -3.0938 3.0864 N 0 0 0 0 0 0 8.3184 -1.8819 2.7106 C 0 0 0 0 0 0 7.2192 5.0019 0.7980 H 0 0 0 0 0 0 7.9079 3.9977 -0.4845 H 0 0 0 0 0 0 6.8048 5.3128 -0.8921 H 0 0 0 0 0 0 -0.4800 2.0985 -0.8805 H 0 0 0 0 0 0 -0.4772 2.0572 0.8638 H 0 0 0 0 0 0 0.5226 -0.2540 1.9437 H 0 0 0 0 0 0 0.5933 -1.6719 0.9306 H 0 0 0 0 0 0 2.8317 -0.6021 1.5024 H 0 0 0 0 0 0 2.5695 -0.9102 -0.1933 H 0 0 0 0 0 0 -2.3338 0.2085 -0.5045 H 0 0 0 0 0 0 -1.8170 -1.3436 0.1406 H 0 0 0 0 0 0 -1.9833 0.0427 1.2142 H 0 0 0 0 0 0 7.8692 0.1233 0.1019 H 0 0 0 0 0 0 7.6831 0.5211 1.8027 H 0 0 0 0 0 0 7.6114 -2.4386 -0.5745 H 0 0 0 0 0 0 8.4470 -4.7001 0.1226 H 0 0 0 0 0 0 9.1702 -5.0330 2.4935 H 0 0 0 0 0 0 8.3016 -1.1222 3.4783 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 16 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 15 2 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 M END > ZINC00413896 > 10_R_9_12_14_11 > -59.2488 > 0.000202943 > 1 > 10_R_9_12_14_11 > 10_R_9_12_14_11 > ZINC00413896-180 $$$$ ZINC00419073 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.5670 1.5822 3.2010 C 0 0 0 0 0 0 -1.9286 1.5292 2.5588 C 0 0 0 0 0 0 -3.0110 0.9496 3.1777 C 0 0 0 0 0 0 -4.4548 1.0750 2.2103 S 0 0 0 0 0 0 -3.6188 1.9508 0.9618 C 0 0 0 0 0 0 -2.2761 2.0555 1.2635 C 0 0 0 0 0 0 -1.2872 2.6580 0.3100 C 0 0 0 0 0 0 -1.5526 3.6952 -0.3899 N 0 0 0 0 0 0 -2.8238 4.3958 -0.2965 C 0 0 0 0 0 0 -4.0100 3.5383 -0.7799 C 0 0 0 0 0 0 -4.7023 3.9075 -1.7222 O 0 0 0 0 0 0 -4.2944 2.4099 -0.1182 N 0 0 0 0 0 0 0.0399 2.0187 0.1125 C 0 0 0 0 0 0 1.1989 2.8075 -0.0462 C 0 0 0 0 0 0 2.4566 2.1997 -0.2279 C 0 0 0 0 0 0 2.5832 0.7890 -0.2631 C 0 0 0 0 0 0 1.4118 0.0088 -0.1184 C 0 0 0 0 0 0 0.1532 0.6133 0.0628 C 0 0 0 0 0 0 3.9398 0.0883 -0.4605 C 0 0 0 0 0 0 3.8963 -0.7654 -1.7431 C 0 0 0 0 0 0 5.1155 1.0802 -0.5963 C 0 0 0 0 0 0 4.2314 -0.8203 0.7501 C 0 0 0 0 0 0 -3.0581 0.2739 4.5096 C 0 0 0 0 0 0 -0.0156 2.4773 2.9127 H 0 0 0 0 0 0 -0.6331 1.5991 4.2887 H 0 0 0 0 0 0 0.0358 0.7168 2.9255 H 0 0 0 0 0 0 -3.0130 4.7430 0.7208 H 0 0 0 0 0 0 -2.7796 5.2942 -0.9131 H 0 0 0 0 0 0 -5.1452 1.9409 -0.3855 H 0 0 0 0 0 0 1.1248 3.8859 -0.0284 H 0 0 0 0 0 0 3.3112 2.8478 -0.3426 H 0 0 0 0 0 0 1.4686 -1.0690 -0.1500 H 0 0 0 0 0 0 -0.7243 -0.0094 0.1636 H 0 0 0 0 0 0 3.6714 -0.1505 -2.6156 H 0 0 0 0 0 0 4.8513 -1.2583 -1.9273 H 0 0 0 0 0 0 3.1384 -1.5469 -1.6928 H 0 0 0 0 0 0 5.2224 1.7032 0.2924 H 0 0 0 0 0 0 6.0622 0.5560 -0.7320 H 0 0 0 0 0 0 4.9914 1.7367 -1.4584 H 0 0 0 0 0 0 3.4833 -1.6042 0.8668 H 0 0 0 0 0 0 5.1984 -1.3149 0.6534 H 0 0 0 0 0 0 4.2487 -0.2454 1.6767 H 0 0 0 0 0 0 -2.9323 0.9972 5.3155 H 0 0 0 0 0 0 -4.0114 -0.2328 4.6626 H 0 0 0 0 0 0 -2.2685 -0.4728 4.5964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 29 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 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC00419073 > 24.7511 > 5.86858e-05 > 1 > ZINC00419073-181 $$$$ ZINC00419074 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.9953 5.8459 -7.5674 C 0 0 0 0 0 0 1.7631 6.8289 -6.4032 C 0 0 0 0 0 0 0.6283 7.7899 -6.8193 C 0 0 0 0 0 0 3.0342 7.6728 -6.1840 C 0 0 0 0 0 0 1.4417 6.0399 -5.1208 C 0 0 0 0 0 0 2.3913 5.1218 -4.6129 C 0 0 0 0 0 0 2.1336 4.3814 -3.4433 C 0 0 0 0 0 0 0.9177 4.5512 -2.7496 C 0 0 0 0 0 0 -0.0441 5.4512 -3.2545 C 0 0 0 0 0 0 0.2168 6.1907 -4.4246 C 0 0 0 0 0 0 0.6447 3.7794 -1.5120 C 0 0 0 0 0 0 0.9251 2.5319 -1.5146 N 0 0 0 0 0 0 0.7379 1.6855 -0.3458 C 0 0 0 0 0 0 -0.7401 1.5359 0.0653 C 0 0 0 0 0 0 -1.2760 0.4330 0.0678 O 0 0 0 0 0 0 -1.4087 2.6243 0.4653 N 0 0 0 0 0 0 -0.9058 3.8803 0.5024 C 0 0 0 0 0 0 0.0344 4.4639 -0.3323 C 0 0 0 0 0 0 0.3492 5.8029 0.0554 C 0 0 0 0 0 0 -0.3635 6.2222 1.1179 C 0 0 0 0 0 0 -1.4587 5.0213 1.7213 S 0 0 0 0 0 0 -0.0708 7.5952 1.5691 C 0 0 0 0 0 0 1.1375 7.9796 0.6761 C 0 0 0 0 0 0 1.2809 6.8724 -0.4084 C 0 0 0 0 0 0 1.1176 5.2198 -7.7330 H 0 0 0 0 0 0 2.2029 6.3723 -8.4995 H 0 0 0 0 0 0 2.8382 5.1801 -7.3827 H 0 0 0 0 0 0 0.4268 8.5343 -6.0480 H 0 0 0 0 0 0 0.8854 8.3360 -7.7276 H 0 0 0 0 0 0 -0.2990 7.2536 -7.0249 H 0 0 0 0 0 0 3.9053 7.0560 -5.9637 H 0 0 0 0 0 0 3.2779 8.2636 -7.0676 H 0 0 0 0 0 0 2.9067 8.3656 -5.3514 H 0 0 0 0 0 0 3.3316 4.9720 -5.1220 H 0 0 0 0 0 0 2.8716 3.6811 -3.0778 H 0 0 0 0 0 0 -0.9886 5.5800 -2.7453 H 0 0 0 0 0 0 -0.5491 6.8676 -4.7691 H 0 0 0 0 0 0 1.3161 2.0524 0.5041 H 0 0 0 0 0 0 1.1314 0.6918 -0.5630 H 0 0 0 0 0 0 -2.3278 2.4662 0.8468 H 0 0 0 0 0 0 0.1735 7.6286 2.6315 H 0 0 0 0 0 0 -0.9263 8.2465 1.3868 H 0 0 0 0 0 0 2.0382 7.9834 1.2915 H 0 0 0 0 0 0 1.0411 8.9773 0.2466 H 0 0 0 0 0 0 2.3080 6.5146 -0.4888 H 0 0 0 0 0 0 0.9828 7.2556 -1.3844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00419074 > 42.9647 > 8.46985e-05 > 1 > ZINC00419074-182 $$$$ ZINC00419103 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.7094 3.6585 -1.5868 C 0 0 0 0 0 0 0.6519 2.2382 -1.1344 C 0 0 0 0 0 0 -0.4584 1.4934 -0.8350 C 0 0 0 0 0 0 -0.1396 0.1635 -0.4227 C 0 0 0 0 0 0 1.2112 -0.1135 -0.4439 C 0 0 0 0 0 0 2.1100 1.3075 -0.9123 S 0 0 0 0 0 0 1.8532 -1.2660 -0.1422 N 0 0 0 0 0 0 1.3617 -2.4967 -0.3273 C 0 0 0 0 0 0 2.0131 -3.4875 -0.0155 O 0 0 0 0 0 0 -0.0187 -2.6473 -0.9945 C 0 0 0 0 0 0 -1.1012 -2.0628 -0.2175 N 0 0 0 0 0 0 -1.1893 -0.8076 0.0112 C 0 0 0 0 0 0 -2.3809 -0.3199 0.7560 C 0 0 0 0 0 0 -2.2539 0.6938 1.7301 C 0 0 0 0 0 0 -3.3838 1.1544 2.4341 C 0 0 0 0 0 0 -4.6668 0.6072 2.1865 C 0 0 0 0 0 0 -4.7805 -0.4176 1.2178 C 0 0 0 0 0 0 -3.6529 -0.8799 0.5124 C 0 0 0 0 0 0 -5.9245 1.0819 2.9372 C 0 0 0 0 0 0 -6.5384 -0.1009 3.7117 C 0 0 0 0 0 0 -5.6307 2.2068 3.9534 C 0 0 0 0 0 0 -6.9552 1.6220 1.9261 C 0 0 0 0 0 0 1.2819 4.2655 -0.8849 H 0 0 0 0 0 0 1.1868 3.7340 -2.5641 H 0 0 0 0 0 0 -0.2889 4.0895 -1.6668 H 0 0 0 0 0 0 -1.4761 1.8546 -0.8846 H 0 0 0 0 0 0 2.8078 -1.2121 0.1762 H 0 0 0 0 0 0 0.0169 -2.2254 -2.0004 H 0 0 0 0 0 0 -0.2155 -3.7116 -1.1285 H 0 0 0 0 0 0 -1.2865 1.1222 1.9501 H 0 0 0 0 0 0 -3.2333 1.9305 3.1680 H 0 0 0 0 0 0 -5.7401 -0.8658 1.0079 H 0 0 0 0 0 0 -3.7670 -1.6687 -0.2180 H 0 0 0 0 0 0 -5.8235 -0.5177 4.4223 H 0 0 0 0 0 0 -7.4203 0.2052 4.2753 H 0 0 0 0 0 0 -6.8477 -0.9102 3.0505 H 0 0 0 0 0 0 -5.2159 3.0909 3.4679 H 0 0 0 0 0 0 -6.5393 2.5237 4.4665 H 0 0 0 0 0 0 -4.9301 1.8815 4.7235 H 0 0 0 0 0 0 -7.2769 0.8585 1.2181 H 0 0 0 0 0 0 -7.8513 1.9889 2.4276 H 0 0 0 0 0 0 -6.5414 2.4489 1.3477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00419103 > 21.2928 > 8.61689e-05 > 1 > ZINC00419103-183 $$$$ ZINC00419867 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.5282 4.4181 0.0377 C 0 0 0 0 0 0 3.3473 3.4696 0.0015 C 0 0 0 0 0 0 3.5549 2.0858 -0.1570 C 0 0 0 0 0 0 2.4527 1.2124 -0.1921 C 0 0 0 0 0 0 1.1424 1.7212 -0.0704 C 0 0 0 0 0 0 0.0392 0.8466 -0.1058 C 0 0 0 0 0 0 -1.2745 1.3453 0.0133 C 0 0 0 0 0 0 -2.5746 0.7094 0.0127 C 0 0 0 0 0 0 -3.5910 1.6241 0.1536 C 0 0 0 0 0 0 -3.0363 3.2741 0.3156 S 0 0 0 0 0 0 -1.3659 2.7580 0.1687 C 0 0 0 0 0 0 -0.3258 3.6368 0.2070 N 0 0 0 0 0 0 0.9139 3.1135 0.0880 C 0 0 0 0 0 0 2.0338 3.9700 0.1204 C 0 0 0 0 0 0 -5.0450 1.3679 0.2107 C 0 0 0 0 0 0 -5.4581 0.2186 0.3466 O 0 0 0 0 0 0 -5.8662 2.4179 0.0665 N 0 0 0 0 0 0 -7.3227 2.3551 0.0789 C 0 0 0 0 0 0 -7.8612 2.0426 -1.3320 C 0 0 0 0 0 0 -9.3982 2.0506 -1.3623 C 0 0 0 0 0 0 -9.9615 3.3818 -0.8402 C 0 0 0 0 0 0 -9.4309 3.6912 0.5686 C 0 0 0 0 0 0 -7.8939 3.6881 0.5991 C 0 0 0 0 0 0 4.7526 4.7782 -0.9666 H 0 0 0 0 0 0 4.3153 5.2797 0.6715 H 0 0 0 0 0 0 5.4160 3.9230 0.4322 H 0 0 0 0 0 0 4.5565 1.6905 -0.2522 H 0 0 0 0 0 0 2.6195 0.1519 -0.3132 H 0 0 0 0 0 0 0.1929 -0.2153 -0.2256 H 0 0 0 0 0 0 -2.7319 -0.3548 -0.0872 H 0 0 0 0 0 0 1.8712 5.0313 0.2391 H 0 0 0 0 0 0 -5.4411 3.3232 -0.0568 H 0 0 0 0 0 0 -7.6395 1.5607 0.7591 H 0 0 0 0 0 0 -7.4812 2.7734 -2.0470 H 0 0 0 0 0 0 -7.4961 1.0688 -1.6625 H 0 0 0 0 0 0 -9.7774 1.2283 -0.7538 H 0 0 0 0 0 0 -9.7506 1.8688 -2.3782 H 0 0 0 0 0 0 -11.0517 3.3451 -0.8280 H 0 0 0 0 0 0 -9.6887 4.1888 -1.5218 H 0 0 0 0 0 0 -9.8112 2.9504 1.2736 H 0 0 0 0 0 0 -9.8081 4.6577 0.9048 H 0 0 0 0 0 0 -7.5494 3.8699 1.6182 H 0 0 0 0 0 0 -7.5228 4.5161 -0.0066 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 14 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 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 15 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 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 23 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00419867 > -8.21199 > 0.00012108 > 1 > ZINC00419867-184 $$$$ ZINC00422717 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 9.5785 2.8796 -0.0614 C 0 0 0 0 0 0 8.1718 3.4417 -0.0526 C 0 0 0 0 0 0 7.9677 4.8360 -0.0525 C 0 0 0 0 0 0 6.6615 5.3586 -0.0472 C 0 0 0 0 0 0 5.5559 4.4861 -0.0434 C 0 0 0 0 0 0 5.7407 3.0693 -0.0455 C 0 0 0 0 0 0 7.0634 2.5697 -0.0509 C 0 0 0 0 0 0 4.4254 2.4802 -0.0418 C 0 0 0 0 0 0 3.5032 3.5608 -0.0370 C 0 0 0 0 0 0 4.1908 4.7656 -0.0380 N 0 0 0 0 0 0 3.7616 5.6781 -0.0356 H 0 0 0 0 0 0 2.1487 3.4115 -0.0322 N 0 0 0 0 0 0 1.8257 2.1130 -0.0324 C 0 0 0 0 0 0 2.6399 1.0419 -0.0374 N 0 0 0 0 0 0 3.9735 1.2184 -0.0419 N 0 0 0 0 0 0 0.0704 1.7991 -0.0279 S 0 0 0 0 0 0 -0.0131 -0.0180 0.0362 C 0 0 0 0 0 0 -1.4633 -0.5370 0.0629 C 0 0 0 0 0 0 -2.1941 -0.1621 1.3711 C 0 0 0 0 0 0 -3.6334 -0.7026 1.3948 C 0 0 0 0 0 0 -3.6623 -2.2228 1.1772 C 0 0 0 0 0 0 -2.9435 -2.6056 -0.1250 C 0 0 0 0 0 0 -1.5044 -2.0648 -0.1455 C 0 0 0 0 0 0 9.9185 2.7330 -1.0868 H 0 0 0 0 0 0 10.2727 3.5562 0.4378 H 0 0 0 0 0 0 9.6174 1.9193 0.4539 H 0 0 0 0 0 0 8.8122 5.5102 -0.0570 H 0 0 0 0 0 0 6.5141 6.4288 -0.0466 H 0 0 0 0 0 0 7.2146 1.4997 -0.0543 H 0 0 0 0 0 0 0.5028 -0.4071 -0.8426 H 0 0 0 0 0 0 0.5341 -0.3749 0.9097 H 0 0 0 0 0 0 -1.9967 -0.0754 -0.7700 H 0 0 0 0 0 0 -1.6437 -0.5548 2.2271 H 0 0 0 0 0 0 -2.2186 0.9210 1.4954 H 0 0 0 0 0 0 -4.2210 -0.2097 0.6189 H 0 0 0 0 0 0 -4.1081 -0.4535 2.3446 H 0 0 0 0 0 0 -4.6938 -2.5764 1.1521 H 0 0 0 0 0 0 -3.1851 -2.7233 2.0210 H 0 0 0 0 0 0 -3.4958 -2.2098 -0.9786 H 0 0 0 0 0 0 -2.9352 -3.6902 -0.2401 H 0 0 0 0 0 0 -1.0339 -2.3253 -1.0945 H 0 0 0 0 0 0 -0.9198 -2.5590 0.6320 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 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00422717 > 24.2038 > 0.000103878 > 1 > ZINC00422717-185 $$$$ ZINC00422999 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.4588 -4.6376 12.5910 C 0 0 0 0 0 0 1.6024 -3.8331 11.3155 C 0 0 0 0 0 0 2.8506 -3.2809 10.9638 C 0 0 0 0 0 0 2.9843 -2.5302 9.7797 C 0 0 0 0 0 0 1.8683 -2.3223 8.9398 C 0 0 0 0 0 0 0.6198 -2.8798 9.2926 C 0 0 0 0 0 0 0.4875 -3.6297 10.4774 C 0 0 0 0 0 0 2.0127 -1.5440 7.6966 C 0 0 0 0 0 0 1.1580 -1.3990 6.6826 C 0 0 0 0 0 0 1.7193 -0.5371 5.7551 N 0 0 0 0 0 0 2.8967 -0.0950 6.2412 C 0 0 0 0 0 0 3.6483 0.7503 5.7653 O 0 0 0 0 0 0 3.0869 -0.7277 7.4016 N 0 0 0 0 0 0 3.8699 -0.5801 8.0149 H 0 0 0 0 0 0 1.0462 -0.0892 4.5860 C 0 0 0 0 0 0 -0.2969 0.3323 4.6787 C 0 0 0 0 0 0 -0.9799 0.8001 3.5420 C 0 0 0 0 0 0 -0.3377 0.8455 2.2858 C 0 0 0 0 0 0 1.0051 0.4016 2.1916 C 0 0 0 0 0 0 1.7002 -0.0675 3.3306 C 0 0 0 0 0 0 2.9776 -0.5671 3.2340 O 0 0 0 0 0 0 3.8883 0.1950 2.4558 C 0 0 0 0 0 0 -1.0693 1.3120 1.2127 O 0 0 0 0 0 0 -0.4326 1.4065 -0.0527 C 0 0 0 0 0 0 -2.6194 1.3187 3.7058 Cl 0 0 0 0 0 0 1.1938 -3.9823 13.4211 H 0 0 0 0 0 0 0.6810 -5.3950 12.4890 H 0 0 0 0 0 0 2.3911 -5.1459 12.8384 H 0 0 0 0 0 0 3.7114 -3.4319 11.5995 H 0 0 0 0 0 0 3.9509 -2.1233 9.5233 H 0 0 0 0 0 0 -0.2470 -2.7349 8.6654 H 0 0 0 0 0 0 -0.4740 -4.0475 10.7397 H 0 0 0 0 0 0 0.1841 -1.8307 6.5045 H 0 0 0 0 0 0 -0.8096 0.3232 5.6284 H 0 0 0 0 0 0 1.5114 0.3912 1.2410 H 0 0 0 0 0 0 4.9072 -0.0939 2.7130 H 0 0 0 0 0 0 3.7520 0.0133 1.3897 H 0 0 0 0 0 0 3.7897 1.2638 2.6533 H 0 0 0 0 0 0 -0.1223 0.4263 -0.4169 H 0 0 0 0 0 0 0.4317 2.0711 -0.0169 H 0 0 0 0 0 0 -1.1346 1.8190 -0.7774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00422999 > 37.9631 > 8.38907e-05 > 1 > ZINC00422999-186 $$$$ ZINC00423008 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.8390 1.2662 -0.1032 C 0 0 0 0 0 0 -3.7394 2.3257 -0.1888 C 0 0 0 0 0 0 -2.4992 1.7027 0.1090 O 0 0 0 0 0 0 -1.3513 2.4675 0.0898 C 0 0 0 0 0 0 -1.3318 3.8540 -0.2055 C 0 0 0 0 0 0 -0.1189 4.5703 -0.2061 C 0 0 0 0 0 0 1.0956 3.9140 0.0839 C 0 0 0 0 0 0 1.0815 2.5360 0.3833 C 0 0 0 0 0 0 -0.1305 1.8198 0.3848 C 0 0 0 0 0 0 -0.1037 0.1331 0.7553 Cl 0 0 0 0 0 0 2.3662 4.6603 0.0934 C 0 0 0 0 0 0 2.5784 5.9757 0.0404 C 0 0 0 0 0 0 3.9469 6.2102 0.0072 N 0 0 0 0 0 0 4.5719 5.0119 0.0363 C 0 0 0 0 0 0 5.7752 4.7763 0.0272 O 0 0 0 0 0 0 3.6168 4.0801 0.0797 N 0 0 0 0 0 0 3.7852 3.0884 0.0937 H 0 0 0 0 0 0 4.5302 7.5169 0.0110 C 0 0 0 0 0 0 3.8250 8.6124 0.5668 C 0 0 0 0 0 0 4.3833 9.9052 0.5644 C 0 0 0 0 0 0 5.6567 10.1266 0.0056 C 0 0 0 0 0 0 6.3668 9.0463 -0.5524 C 0 0 0 0 0 0 5.8090 7.7537 -0.5493 C 0 0 0 0 0 0 6.2583 11.5166 0.0017 C 0 0 0 0 0 0 -4.8821 0.8293 0.8947 H 0 0 0 0 0 0 -5.8158 1.6962 -0.3245 H 0 0 0 0 0 0 -4.6582 0.4590 -0.8133 H 0 0 0 0 0 0 -3.9454 3.1260 0.5237 H 0 0 0 0 0 0 -3.7204 2.7540 -1.1921 H 0 0 0 0 0 0 -2.2371 4.3937 -0.4363 H 0 0 0 0 0 0 -0.1343 5.6251 -0.4378 H 0 0 0 0 0 0 1.9945 2.0118 0.6203 H 0 0 0 0 0 0 1.8794 6.7965 -0.0077 H 0 0 0 0 0 0 2.8560 8.4790 1.0219 H 0 0 0 0 0 0 3.8301 10.7253 0.9987 H 0 0 0 0 0 0 7.3440 9.2003 -0.9866 H 0 0 0 0 0 0 6.3791 6.9496 -0.9916 H 0 0 0 0 0 0 5.9903 12.0400 -0.9163 H 0 0 0 0 0 0 5.8979 12.1005 0.8491 H 0 0 0 0 0 0 7.3458 11.4693 0.0656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00423008 > 34.823 > 0.000139455 > 1 > ZINC00423008-187 $$$$ ZINC00423009 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.8133 1.2314 -0.3682 C 0 0 0 0 0 0 -3.7055 2.2830 -0.4460 C 0 0 0 0 0 0 -2.5092 1.7046 0.0532 O 0 0 0 0 0 0 -1.3623 2.4708 0.0779 C 0 0 0 0 0 0 -1.3032 3.8172 -0.3620 C 0 0 0 0 0 0 -0.0940 4.5376 -0.3063 C 0 0 0 0 0 0 1.0776 3.9248 0.1852 C 0 0 0 0 0 0 1.0235 2.5873 0.6288 C 0 0 0 0 0 0 -0.1849 1.8672 0.5742 C 0 0 0 0 0 0 -0.2079 0.2308 1.1261 Cl 0 0 0 0 0 0 2.3432 4.6765 0.2539 C 0 0 0 0 0 0 2.5661 5.9804 0.0856 C 0 0 0 0 0 0 3.9311 6.2190 0.1758 N 0 0 0 0 0 0 4.5440 5.0349 0.3982 C 0 0 0 0 0 0 5.7401 4.8069 0.5432 O 0 0 0 0 0 0 3.5852 4.1064 0.4364 N 0 0 0 0 0 0 3.7465 3.1229 0.5726 H 0 0 0 0 0 0 4.5161 7.5230 0.1052 C 0 0 0 0 0 0 3.7621 8.6643 0.4729 C 0 0 0 0 0 0 4.3206 9.9563 0.3929 C 0 0 0 0 0 0 5.6453 10.1215 -0.0553 C 0 0 0 0 0 0 6.4099 8.9975 -0.4223 C 0 0 0 0 0 0 5.8458 7.7082 -0.3446 C 0 0 0 0 0 0 7.8355 9.1709 -0.9044 C 0 0 0 0 0 0 3.5022 11.1641 0.8010 C 0 0 0 0 0 0 -4.9690 0.9050 0.6603 H 0 0 0 0 0 0 -5.7573 1.6281 -0.7417 H 0 0 0 0 0 0 -4.5590 0.3532 -0.9621 H 0 0 0 0 0 0 -3.9851 3.1544 0.1482 H 0 0 0 0 0 0 -3.5733 2.6001 -1.4816 H 0 0 0 0 0 0 -2.1746 4.3226 -0.7483 H 0 0 0 0 0 0 -0.0780 5.5610 -0.6512 H 0 0 0 0 0 0 1.9022 2.0983 1.0206 H 0 0 0 0 0 0 1.8809 6.7872 -0.1245 H 0 0 0 0 0 0 2.7531 8.5627 0.8413 H 0 0 0 0 0 0 6.0775 11.1103 -0.1141 H 0 0 0 0 0 0 6.4474 6.8614 -0.6416 H 0 0 0 0 0 0 7.8582 9.2488 -1.9915 H 0 0 0 0 0 0 8.2845 10.0712 -0.4843 H 0 0 0 0 0 0 8.4500 8.3201 -0.6077 H 0 0 0 0 0 0 2.4467 11.0149 0.5720 H 0 0 0 0 0 0 3.6010 11.3396 1.8725 H 0 0 0 0 0 0 3.8364 12.0585 0.2745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00423009 > 36.0236 > 0.000112111 > 1 > ZINC00423009-188 $$$$ ZINC00423012 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.0138 5.7637 -0.2806 C 0 0 0 0 0 0 2.3729 4.2777 -0.3266 C 0 0 0 0 0 0 1.2144 3.5308 0.0122 O 0 0 0 0 0 0 1.2959 2.1539 0.0339 C 0 0 0 0 0 0 2.4787 1.4288 -0.2581 C 0 0 0 0 0 0 2.4858 0.0208 -0.2157 C 0 0 0 0 0 0 1.3115 -0.6874 0.1148 C 0 0 0 0 0 0 0.1334 0.0290 0.4111 C 0 0 0 0 0 0 0.1260 1.4361 0.3696 C 0 0 0 0 0 0 -1.3382 2.2749 0.7378 Cl 0 0 0 0 0 0 1.3155 -2.1600 0.1693 C 0 0 0 0 0 0 2.3435 -3.0082 0.1250 C 0 0 0 0 0 0 1.8555 -4.3083 0.1399 N 0 0 0 0 0 0 0.5063 -4.2425 0.1901 C 0 0 0 0 0 0 -0.3043 -5.1621 0.2232 O 0 0 0 0 0 0 0.1839 -2.9469 0.1991 N 0 0 0 0 0 0 -0.7570 -2.5917 0.2184 H 0 0 0 0 0 0 2.6903 -5.4704 0.1654 C 0 0 0 0 0 0 3.9995 -5.3971 0.7010 C 0 0 0 0 0 0 4.8332 -6.5316 0.7200 C 0 0 0 0 0 0 4.3740 -7.7559 0.2020 C 0 0 0 0 0 0 3.0760 -7.8466 -0.3366 C 0 0 0 0 0 0 2.2417 -6.7102 -0.3525 C 0 0 0 0 0 0 2.5696 -9.1623 -0.8911 C 0 0 0 0 0 0 1.2145 5.9931 -0.9857 H 0 0 0 0 0 0 1.6739 6.0516 0.7144 H 0 0 0 0 0 0 2.8740 6.3830 -0.5344 H 0 0 0 0 0 0 3.1790 4.0736 0.3799 H 0 0 0 0 0 0 2.7175 4.0148 -1.3279 H 0 0 0 0 0 0 3.3974 1.9308 -0.5190 H 0 0 0 0 0 0 3.4007 -0.5050 -0.4459 H 0 0 0 0 0 0 -0.7758 -0.4873 0.6785 H 0 0 0 0 0 0 3.4038 -2.8206 0.0532 H 0 0 0 0 0 0 4.3786 -4.4803 1.1248 H 0 0 0 0 0 0 5.8264 -6.4640 1.1390 H 0 0 0 0 0 0 5.0191 -8.6227 0.2240 H 0 0 0 0 0 0 1.2513 -6.8026 -0.7746 H 0 0 0 0 0 0 1.9556 -8.9964 -1.7769 H 0 0 0 0 0 0 3.3952 -9.8168 -1.1715 H 0 0 0 0 0 0 1.9623 -9.6746 -0.1445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00423012 > 36.4028 > 9.21287e-05 > 1 > ZINC00423012-189 $$$$ ZINC00423014 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.8014 4.0803 -0.2137 C 0 0 0 0 0 0 -3.6708 3.0630 -0.0523 C 0 0 0 0 0 0 -2.4360 3.7400 -0.2310 O 0 0 0 0 0 0 -1.2640 3.0204 -0.1245 C 0 0 0 0 0 0 -1.2137 1.6298 0.1467 C 0 0 0 0 0 0 0.0228 0.9616 0.2406 C 0 0 0 0 0 0 1.2303 1.6705 0.0684 C 0 0 0 0 0 0 1.1858 3.0531 -0.2057 C 0 0 0 0 0 0 -0.0496 3.7213 -0.2998 C 0 0 0 0 0 0 -0.0590 5.4156 -0.6349 Cl 0 0 0 0 0 0 2.5239 0.9699 0.1567 C 0 0 0 0 0 0 3.7495 1.4124 -0.1292 C 0 0 0 0 0 0 4.6590 0.4068 0.1546 N 0 0 0 0 0 0 3.9846 -0.6496 0.6493 C 0 0 0 0 0 0 4.4332 -1.7215 1.0402 O 0 0 0 0 0 0 2.6923 -0.3122 0.6414 N 0 0 0 0 0 0 1.9459 -0.8989 0.9725 H 0 0 0 0 0 0 6.0662 0.5333 -0.0283 C 0 0 0 0 0 0 6.9130 0.2394 1.0639 C 0 0 0 0 0 0 8.3033 0.4071 0.9592 C 0 0 0 0 0 0 8.8628 0.8770 -0.2399 C 0 0 0 0 0 0 8.0395 1.1623 -1.3481 C 0 0 0 0 0 0 6.6346 0.9749 -1.2583 C 0 0 0 0 0 0 5.7639 1.2093 -2.4891 C 0 0 0 0 0 0 8.6948 1.6618 -2.6250 C 0 0 0 0 0 0 -5.7751 3.6078 -0.0850 H 0 0 0 0 0 0 -4.7150 4.8788 0.5234 H 0 0 0 0 0 0 -4.7770 4.5359 -1.2039 H 0 0 0 0 0 0 -3.7825 2.2704 -0.7938 H 0 0 0 0 0 0 -3.7203 2.6148 0.9413 H 0 0 0 0 0 0 -2.1127 1.0496 0.2852 H 0 0 0 0 0 0 0.0303 -0.0995 0.4411 H 0 0 0 0 0 0 2.0938 3.6203 -0.3428 H 0 0 0 0 0 0 4.0977 2.3653 -0.4994 H 0 0 0 0 0 0 6.4965 -0.1114 1.9974 H 0 0 0 0 0 0 8.9388 0.1807 1.8026 H 0 0 0 0 0 0 9.9333 1.0083 -0.3054 H 0 0 0 0 0 0 5.4581 2.2536 -2.5452 H 0 0 0 0 0 0 6.2889 0.9567 -3.4092 H 0 0 0 0 0 0 4.8725 0.5829 -2.4758 H 0 0 0 0 0 0 8.6803 0.8841 -3.3887 H 0 0 0 0 0 0 8.1769 2.5410 -3.0089 H 0 0 0 0 0 0 9.7343 1.9427 -2.4541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00423014 > 35.5647 > 0.000112033 > 1 > ZINC00423014-190 $$$$ ZINC00423015 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.9251 3.9491 -0.2886 C 0 0 0 0 0 0 -3.7615 2.9735 -0.1053 C 0 0 0 0 0 0 -2.5491 3.6927 -0.2723 O 0 0 0 0 0 0 -1.3539 3.0156 -0.1459 C 0 0 0 0 0 0 -1.2582 1.6295 0.1357 C 0 0 0 0 0 0 -0.0002 1.0060 0.2500 C 0 0 0 0 0 0 1.1835 1.7561 0.0882 C 0 0 0 0 0 0 1.0941 3.1343 -0.1966 C 0 0 0 0 0 0 -0.1628 3.7578 -0.3109 C 0 0 0 0 0 0 -0.2276 5.4485 -0.6581 Cl 0 0 0 0 0 0 2.4994 1.1018 0.1974 C 0 0 0 0 0 0 3.7111 1.5800 -0.0902 C 0 0 0 0 0 0 4.6535 0.6151 0.2260 N 0 0 0 0 0 0 4.0118 -0.4517 0.7421 C 0 0 0 0 0 0 4.4936 -1.4972 1.1642 O 0 0 0 0 0 0 2.7086 -0.1605 0.7161 N 0 0 0 0 0 0 1.9806 -0.7641 1.0576 H 0 0 0 0 0 0 6.0564 0.7781 0.0387 C 0 0 0 0 0 0 6.9240 0.5063 1.1221 C 0 0 0 0 0 0 8.3146 0.6939 1.0012 C 0 0 0 0 0 0 8.8516 1.1541 -0.2155 C 0 0 0 0 0 0 8.0013 1.4137 -1.3054 C 0 0 0 0 0 0 6.6073 1.2234 -1.1949 C 0 0 0 0 0 0 5.7540 1.4587 -2.4307 C 0 0 0 0 0 0 9.2241 0.3928 2.1743 C 0 0 0 0 0 0 -5.8831 3.4432 -0.1695 H 0 0 0 0 0 0 -4.8768 4.7548 0.4443 H 0 0 0 0 0 0 -4.9034 4.3991 -1.2813 H 0 0 0 0 0 0 -3.8351 2.1728 -0.8429 H 0 0 0 0 0 0 -3.8085 2.5301 0.8905 H 0 0 0 0 0 0 -2.1380 1.0188 0.2668 H 0 0 0 0 0 0 0.0424 -0.0529 0.4576 H 0 0 0 0 0 0 1.9833 3.7322 -0.3262 H 0 0 0 0 0 0 4.0268 2.5377 -0.4758 H 0 0 0 0 0 0 6.5187 0.1528 2.0597 H 0 0 0 0 0 0 9.9171 1.2982 -0.3229 H 0 0 0 0 0 0 8.4314 1.7493 -2.2377 H 0 0 0 0 0 0 5.3297 2.4620 -2.4190 H 0 0 0 0 0 0 6.3491 1.3571 -3.3385 H 0 0 0 0 0 0 4.9445 0.7313 -2.4943 H 0 0 0 0 0 0 9.4334 -0.6762 2.2209 H 0 0 0 0 0 0 10.1713 0.9254 2.0862 H 0 0 0 0 0 0 8.7553 0.6919 3.1123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00423015 > 35.7695 > 0.000109889 > 1 > ZINC00423015-191 $$$$ ZINC00423762 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.1461 1.4156 -6.6439 C 0 0 0 0 0 0 0.6087 1.4905 -5.2293 C 0 0 0 0 0 0 1.0102 0.5511 -4.2595 C 0 0 0 0 0 0 0.5084 0.6294 -2.9462 C 0 0 0 0 0 0 -0.4093 1.6446 -2.5783 C 0 0 0 0 0 0 -0.7973 2.5877 -3.5639 C 0 0 0 0 0 0 -0.2955 2.5106 -4.8762 C 0 0 0 0 0 0 -0.6789 3.4254 -5.7981 F 0 0 0 0 0 0 -0.8913 1.7287 -1.2254 N 0 0 0 0 0 0 -0.0464 1.2924 -0.0993 C 0 0 2 0 0 0 0.0255 0.2045 -0.1309 H 0 0 0 0 0 0 -0.8955 1.7282 1.4408 S 0 0 0 0 0 0 -2.4483 2.0388 0.5991 C 0 0 0 0 0 0 -2.1556 2.0735 -0.8896 C 0 0 0 0 0 0 -3.0505 2.3807 -1.6771 O 0 0 0 0 0 0 1.3521 1.9017 -0.0547 C 0 0 0 0 0 0 1.5953 3.2204 -0.4952 C 0 0 0 0 0 0 2.8935 3.7631 -0.4456 C 0 0 0 0 0 0 3.9794 3.0043 0.0553 C 0 0 0 0 0 0 3.7210 1.6898 0.5092 C 0 0 0 0 0 0 2.4240 1.1451 0.4589 C 0 0 0 0 0 0 5.4125 3.5623 0.1245 C 0 0 0 0 0 0 6.3515 2.6757 -0.7171 C 0 0 0 0 0 0 5.5233 5.0054 -0.4136 C 0 0 0 0 0 0 5.8917 3.5701 1.5894 C 0 0 0 0 0 0 0.3231 1.3298 -7.3539 H 0 0 0 0 0 0 1.7063 2.3206 -6.8801 H 0 0 0 0 0 0 1.8058 0.5585 -6.7795 H 0 0 0 0 0 0 1.7083 -0.2323 -4.5165 H 0 0 0 0 0 0 0.8446 -0.1070 -2.2315 H 0 0 0 0 0 0 -1.4782 3.3928 -3.3303 H 0 0 0 0 0 0 -2.8796 2.9841 0.9279 H 0 0 0 0 0 0 -3.1585 1.2401 0.8121 H 0 0 0 0 0 0 0.7878 3.8273 -0.8780 H 0 0 0 0 0 0 3.0259 4.7731 -0.8004 H 0 0 0 0 0 0 4.5222 1.0844 0.9058 H 0 0 0 0 0 0 2.2565 0.1409 0.8202 H 0 0 0 0 0 0 6.0239 2.6349 -1.7567 H 0 0 0 0 0 0 7.3730 3.0570 -0.7100 H 0 0 0 0 0 0 6.3910 1.6510 -0.3481 H 0 0 0 0 0 0 4.9054 5.6977 0.1595 H 0 0 0 0 0 0 6.5484 5.3727 -0.3545 H 0 0 0 0 0 0 5.2234 5.0692 -1.4603 H 0 0 0 0 0 0 5.9181 2.5691 2.0195 H 0 0 0 0 0 0 6.8972 3.9826 1.6785 H 0 0 0 0 0 0 5.2327 4.1748 2.2137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00423762 > 10_R_12_9_16_11 > 29.6386 > 9.01797e-05 > 1 > 10_R_12_9_16_11 > 10_R_12_9_16_11 > ZINC00423762-192 $$$$ ZINC00424826 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.5924 0.2336 -1.1643 C 0 0 0 0 0 0 3.7154 -0.3324 -0.0383 C 0 0 0 0 0 0 2.2745 0.1666 -0.0918 C 0 0 0 0 0 0 2.0440 1.5603 -0.0766 C 0 0 0 0 0 0 0.7385 2.0781 -0.1624 C 0 0 0 0 0 0 -0.3576 1.2042 -0.2634 C 0 0 0 0 0 0 -0.1460 -0.1860 -0.2630 C 0 0 0 0 0 0 1.1608 -0.7170 -0.1663 C 0 0 0 0 0 0 1.2972 -2.1413 -0.1118 N 0 0 0 0 0 0 1.4312 -2.8661 -1.2802 C 0 0 0 0 0 0 1.6357 -2.2874 -2.8315 S 0 0 0 0 0 0 1.1342 -4.1808 -1.1403 N 0 0 0 0 0 0 1.4227 -4.9336 0.0702 C 0 0 2 0 0 0 1.0180 -5.9423 -0.0137 H 0 0 0 0 0 0 0.7570 -4.1818 1.2151 C 0 0 0 0 0 0 1.4111 -2.7816 1.2287 C 0 0 1 0 0 0 2.7670 -2.9078 1.5957 O 0 0 0 0 0 0 3.5109 -3.9488 1.0779 C 0 0 0 0 0 0 2.9146 -4.9885 0.3310 C 0 0 0 0 0 0 3.7017 -6.0350 -0.1895 C 0 0 0 0 0 0 5.0914 -6.0546 0.0470 C 0 0 0 0 0 0 5.6872 -5.0222 0.8005 C 0 0 0 0 0 0 4.8982 -3.9751 1.3145 C 0 0 0 0 0 0 5.9428 -7.1741 -0.5150 C 0 0 0 0 0 0 0.7560 -1.9356 2.3441 C 0 0 0 0 0 0 5.5989 -0.1815 -1.1139 H 0 0 0 0 0 0 4.1787 -0.0214 -2.1409 H 0 0 0 0 0 0 4.6814 1.3179 -1.1104 H 0 0 0 0 0 0 4.1362 -0.0776 0.9344 H 0 0 0 0 0 0 3.7575 -1.4152 -0.1131 H 0 0 0 0 0 0 2.8754 2.2456 -0.0069 H 0 0 0 0 0 0 0.5802 3.1468 -0.1587 H 0 0 0 0 0 0 -1.3603 1.5988 -0.3373 H 0 0 0 0 0 0 -0.9944 -0.8507 -0.3308 H 0 0 0 0 0 0 1.0848 -4.6990 -2.0040 H 0 0 0 0 0 0 -0.3193 -4.0882 1.0626 H 0 0 0 0 0 0 0.9200 -4.6775 2.1735 H 0 0 0 0 0 0 3.2406 -6.8183 -0.7732 H 0 0 0 0 0 0 6.7518 -5.0251 0.9848 H 0 0 0 0 0 0 5.3576 -3.1840 1.8885 H 0 0 0 0 0 0 6.2903 -6.9153 -1.5155 H 0 0 0 0 0 0 6.8142 -7.3553 0.1149 H 0 0 0 0 0 0 5.3749 -8.1027 -0.5773 H 0 0 0 0 0 0 -0.2974 -1.7609 2.1255 H 0 0 0 0 0 0 0.8302 -2.4615 3.2961 H 0 0 0 0 0 0 1.2665 -0.9784 2.4559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00424826 > 13_R_12_19_15_14 > 16_R_17_9_15_25 > 26.837 > 5.05198e-05 > 1 > 13_R_12_19_15_14 > 16_R_17_9_15_25 > 13_R_12_19_15_14 > 16_R_17_9_15_25 > ZINC00424826-193 $$$$ ZINC00424827 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.5906 -2.2160 -0.3899 C 0 0 0 0 0 0 3.7293 -0.7983 0.1747 C 0 0 0 0 0 0 2.4101 -0.0516 0.1583 C 0 0 0 0 0 0 1.5380 -0.1303 1.2637 C 0 0 0 0 0 0 0.3078 0.5544 1.2453 C 0 0 0 0 0 0 -0.0620 1.3188 0.1164 C 0 0 0 0 0 0 0.8137 1.3985 -0.9888 C 0 0 0 0 0 0 2.0435 0.7136 -0.9680 C 0 0 0 0 0 0 -1.2988 2.0344 0.1066 N 0 0 0 0 0 0 -2.4771 1.3683 -0.1750 C 0 0 0 0 0 0 -2.6898 -0.2495 -0.5243 S 0 0 0 0 0 0 -3.5895 2.1028 0.0664 N 0 0 0 0 0 0 -3.6466 3.5377 -0.1622 C 0 0 1 0 0 0 -4.6136 3.9278 0.1557 H 0 0 0 0 0 0 -2.5245 4.1391 0.6703 C 0 0 0 0 0 0 -1.2205 3.5194 0.1177 C 0 0 2 0 0 0 -1.0012 3.9968 -1.1907 O 0 0 0 0 0 0 -2.0705 4.0687 -2.0605 C 0 0 0 0 0 0 -3.3997 3.8715 -1.6216 C 0 0 0 0 0 0 -4.4704 3.9502 -2.5344 C 0 0 0 0 0 0 -4.2193 4.2418 -3.8907 C 0 0 0 0 0 0 -2.8948 4.4489 -4.3280 C 0 0 0 0 0 0 -1.8261 4.3641 -3.4147 C 0 0 0 0 0 0 -5.3664 4.3215 -4.8765 C 0 0 0 0 0 0 -0.0345 4.0242 0.9714 C 0 0 0 0 0 0 2.8770 -2.8014 0.1907 H 0 0 0 0 0 0 3.2405 -2.1945 -1.4224 H 0 0 0 0 0 0 4.5463 -2.7397 -0.3716 H 0 0 0 0 0 0 4.4673 -0.2385 -0.4013 H 0 0 0 0 0 0 4.1074 -0.8397 1.1970 H 0 0 0 0 0 0 1.8060 -0.7211 2.1273 H 0 0 0 0 0 0 -0.3551 0.4861 2.0951 H 0 0 0 0 0 0 0.5394 1.9809 -1.8565 H 0 0 0 0 0 0 2.7007 0.7744 -1.8230 H 0 0 0 0 0 0 -4.4568 1.5924 0.0015 H 0 0 0 0 0 0 -2.6340 3.8962 1.7284 H 0 0 0 0 0 0 -2.4881 5.2257 0.5758 H 0 0 0 0 0 0 -5.4821 3.7823 -2.1951 H 0 0 0 0 0 0 -2.6904 4.6694 -5.3657 H 0 0 0 0 0 0 -0.8126 4.5205 -3.7534 H 0 0 0 0 0 0 -5.5644 3.3375 -5.3021 H 0 0 0 0 0 0 -6.2756 4.6753 -4.3895 H 0 0 0 0 0 0 -5.1334 5.0076 -5.6914 H 0 0 0 0 0 0 0.9196 3.7381 0.5287 H 0 0 0 0 0 0 -0.0561 5.1127 1.0265 H 0 0 0 0 0 0 -0.0953 3.6206 1.9824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00424827 > 13_S_12_19_15_14 > 16_S_17_9_15_25 > 24.8469 > 6.8446e-05 > 1 > 13_S_12_19_15_14 > 16_S_17_9_15_25 > 13_S_12_19_15_14 > 16_S_17_9_15_25 > ZINC00424827-194 $$$$ ZINC00424828 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 7.8817 5.8938 -4.6287 C 0 0 0 0 0 0 6.6202 5.3163 -5.2792 C 0 0 0 0 0 0 5.4260 5.3714 -4.3470 C 0 0 0 0 0 0 4.5838 6.5025 -4.3407 C 0 0 0 0 0 0 3.4747 6.5547 -3.4751 C 0 0 0 0 0 0 3.1979 5.4725 -2.6104 C 0 0 0 0 0 0 4.0459 4.3432 -2.6134 C 0 0 0 0 0 0 5.1548 4.2934 -3.4793 C 0 0 0 0 0 0 2.0887 5.5361 -1.7118 N 0 0 0 0 0 0 0.8133 5.2663 -2.1723 C 0 0 0 0 0 0 0.3405 4.8545 -3.7187 S 0 0 0 0 0 0 -0.1632 5.5773 -1.2865 N 0 0 0 0 0 0 -0.0008 5.4139 0.1493 C 0 0 2 0 0 0 -0.8857 5.7814 0.6690 H 0 0 0 0 0 0 1.2238 6.2332 0.5279 C 0 0 0 0 0 0 2.3992 5.6097 -0.2593 C 0 0 1 0 0 0 2.6553 4.3169 0.2414 O 0 0 0 0 0 0 1.5876 3.4881 0.5210 C 0 0 0 0 0 0 0.2561 3.9629 0.5111 C 0 0 0 0 0 0 -0.8131 3.0916 0.7999 C 0 0 0 0 0 0 -0.5561 1.7412 1.1129 C 0 0 0 0 0 0 0.7727 1.2696 1.1374 C 0 0 0 0 0 0 1.8390 2.1412 0.8427 C 0 0 0 0 0 0 -1.7022 0.8013 1.4245 C 0 0 0 0 0 0 3.6722 6.4439 0.0130 C 0 0 0 0 0 0 7.7362 6.9375 -4.3487 H 0 0 0 0 0 0 8.1469 5.3403 -3.7275 H 0 0 0 0 0 0 8.7298 5.8462 -5.3119 H 0 0 0 0 0 0 6.7951 4.2822 -5.5789 H 0 0 0 0 0 0 6.3883 5.8632 -6.1940 H 0 0 0 0 0 0 4.7841 7.3337 -5.0007 H 0 0 0 0 0 0 2.8336 7.4238 -3.4788 H 0 0 0 0 0 0 3.8443 3.5122 -1.9529 H 0 0 0 0 0 0 5.7950 3.4235 -3.4743 H 0 0 0 0 0 0 -1.1013 5.5200 -1.6522 H 0 0 0 0 0 0 1.4275 6.1853 1.5988 H 0 0 0 0 0 0 1.1060 7.2827 0.2537 H 0 0 0 0 0 0 -1.8289 3.4582 0.7778 H 0 0 0 0 0 0 0.9816 0.2375 1.3788 H 0 0 0 0 0 0 2.8552 1.7759 0.8586 H 0 0 0 0 0 0 -1.9321 0.8280 2.4898 H 0 0 0 0 0 0 -2.5984 1.0832 0.8711 H 0 0 0 0 0 0 -1.4499 -0.2242 1.1528 H 0 0 0 0 0 0 4.5574 5.9568 -0.3961 H 0 0 0 0 0 0 3.5759 7.4377 -0.4250 H 0 0 0 0 0 0 3.8229 6.5473 1.0876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00424828 > 13_R_12_19_15_14 > 16_R_17_9_15_25 > 24.829 > 7.13844e-05 > 1 > 13_R_12_19_15_14 > 16_R_17_9_15_25 > 13_R_12_19_15_14 > 16_R_17_9_15_25 > ZINC00424828-195 $$$$ ZINC00425066 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.0659 0.9571 0.0591 C 0 0 0 0 0 0 -1.3055 1.6223 -0.0054 C 0 0 0 0 0 0 -1.3508 3.0296 -0.0439 C 0 0 0 0 0 0 -0.1546 3.7764 -0.0180 C 0 0 0 0 0 0 -0.1942 5.1857 -0.0561 C 0 0 0 0 0 0 1.0118 5.9147 -0.0296 C 0 0 0 0 0 0 2.2485 5.2599 0.0342 C 0 0 0 0 0 0 2.2923 3.8494 0.0731 C 0 0 0 0 0 0 1.0939 3.1060 0.0469 C 0 0 0 0 0 0 1.1322 1.6972 0.0853 C 0 0 0 0 0 0 3.4955 6.0940 0.0608 C 0 0 0 0 0 0 4.5885 5.5254 0.1401 O 0 0 0 0 0 0 3.3429 7.4541 -0.0043 N 0 0 0 0 0 0 2.1195 8.1079 -0.0469 C 0 0 0 0 0 0 1.8390 9.7538 -0.0715 S 0 0 0 0 0 0 1.0141 7.3194 -0.0641 N 0 0 0 0 0 0 0.1266 7.8001 -0.0987 H 0 0 0 0 0 0 4.6020 8.2479 -0.0087 C 0 0 0 0 0 0 5.0619 8.6173 1.4181 C 0 0 0 0 0 0 6.3055 9.4876 1.4191 C 0 0 0 0 0 0 6.2481 10.8072 1.6825 C 0 0 0 0 0 0 7.4604 11.7202 1.7330 C 0 0 0 0 0 0 8.7803 10.9350 1.8136 C 0 0 0 0 0 0 8.7783 9.7505 0.8393 C 0 0 0 0 0 0 7.6246 8.7767 1.1403 C 0 0 0 0 0 0 -0.0331 -0.1226 0.0886 H 0 0 0 0 0 0 -2.2231 1.0520 -0.0253 H 0 0 0 0 0 0 -2.3075 3.5291 -0.0932 H 0 0 0 0 0 0 -1.1444 5.6976 -0.1051 H 0 0 0 0 0 0 3.2460 3.3423 0.1230 H 0 0 0 0 0 0 2.0785 1.1779 0.1349 H 0 0 0 0 0 0 5.3999 7.7069 -0.5202 H 0 0 0 0 0 0 4.5159 9.1504 -0.6143 H 0 0 0 0 0 0 4.2630 9.1466 1.9392 H 0 0 0 0 0 0 5.2646 7.7196 2.0039 H 0 0 0 0 0 0 5.2910 11.2773 1.8605 H 0 0 0 0 0 0 7.4468 12.3468 0.8405 H 0 0 0 0 0 0 7.3726 12.3880 2.5905 H 0 0 0 0 0 0 9.6222 11.5972 1.6079 H 0 0 0 0 0 0 8.9222 10.5628 2.8294 H 0 0 0 0 0 0 8.6785 10.1265 -0.1800 H 0 0 0 0 0 0 9.7315 9.2223 0.8802 H 0 0 0 0 0 0 7.8679 8.1706 2.0136 H 0 0 0 0 0 0 7.5110 8.0856 0.3053 H 0 0 0 0 0 0 1 10 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 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 16 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 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00425066 > 17.4721 > 7.93529e-05 > 1 > ZINC00425066-196 $$$$ ZINC00426716 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -10.9861 3.9525 -1.2056 C 0 0 0 0 0 0 -10.4211 4.3752 0.1546 C 0 0 0 0 0 0 -8.9113 4.5129 0.1233 C 0 0 0 0 0 0 -8.3195 5.7476 -0.2122 C 0 0 0 0 0 0 -6.9172 5.8754 -0.2455 C 0 0 0 0 0 0 -6.0950 4.7682 0.0583 C 0 0 0 0 0 0 -6.6900 3.5302 0.3864 C 0 0 0 0 0 0 -8.0924 3.4045 0.4199 C 0 0 0 0 0 0 -4.6279 4.9015 0.0121 C 0 0 0 0 0 0 -3.6877 3.9571 0.0610 C 0 0 0 0 0 0 -2.4380 4.5642 0.0518 N 0 0 0 0 0 0 -2.6305 5.9015 -0.0003 C 0 0 0 0 0 0 -1.7884 6.7925 -0.0317 O 0 0 0 0 0 0 -3.9499 6.1016 -0.0144 N 0 0 0 0 0 0 -4.3958 7.0027 -0.0350 H 0 0 0 0 0 0 -1.2016 3.8422 0.0304 C 0 0 0 0 0 0 -0.0082 4.4099 0.5384 C 0 0 0 0 0 0 1.1985 3.6852 0.5233 C 0 0 0 0 0 0 1.2380 2.3769 0.0013 C 0 0 0 0 0 0 0.0551 1.7990 -0.5083 C 0 0 0 0 0 0 -1.1504 2.5267 -0.4913 C 0 0 0 0 0 0 0.0596 0.1990 -1.1607 Cl 0 0 0 0 0 0 2.5452 1.6065 -0.0107 C 0 0 0 0 0 0 -12.0714 3.8584 -1.1652 H 0 0 0 0 0 0 -10.7430 4.6842 -1.9766 H 0 0 0 0 0 0 -10.5791 2.9905 -1.5185 H 0 0 0 0 0 0 -10.7010 3.6467 0.9167 H 0 0 0 0 0 0 -10.8634 5.3234 0.4630 H 0 0 0 0 0 0 -8.9395 6.6002 -0.4494 H 0 0 0 0 0 0 -6.4843 6.8276 -0.5127 H 0 0 0 0 0 0 -6.0820 2.6691 0.6196 H 0 0 0 0 0 0 -8.5378 2.4529 0.6723 H 0 0 0 0 0 0 -3.7793 2.8842 0.1317 H 0 0 0 0 0 0 -0.0003 5.4075 0.9541 H 0 0 0 0 0 0 2.0935 4.1446 0.9170 H 0 0 0 0 0 0 -2.0281 2.0569 -0.9064 H 0 0 0 0 0 0 2.8192 1.3423 -1.0325 H 0 0 0 0 0 0 3.3594 2.1915 0.4171 H 0 0 0 0 0 0 2.4485 0.6872 0.5676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00426716 > 32.2782 > 0.000163317 > 1 > ZINC00426716-197 $$$$ ZINC00426748 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -12.4204 3.1626 0.2525 C 0 0 0 0 0 0 -10.9034 2.9811 0.3260 C 0 0 0 0 0 0 -10.2897 4.2252 0.0222 O 0 0 0 0 0 0 -8.9140 4.2963 0.0305 C 0 0 0 0 0 0 -8.3402 5.5460 -0.2744 C 0 0 0 0 0 0 -6.9425 5.7161 -0.2901 C 0 0 0 0 0 0 -6.0930 4.6288 0.0044 C 0 0 0 0 0 0 -6.6589 3.3716 0.3056 C 0 0 0 0 0 0 -8.0579 3.2053 0.3211 C 0 0 0 0 0 0 -4.6295 4.8033 -0.0215 C 0 0 0 0 0 0 -3.6640 3.8851 0.0311 C 0 0 0 0 0 0 -2.4318 4.5269 0.0422 N 0 0 0 0 0 0 -2.6608 5.8586 -0.0019 C 0 0 0 0 0 0 -1.8437 6.7729 -0.0161 O 0 0 0 0 0 0 -3.9851 6.0220 -0.0306 N 0 0 0 0 0 0 -4.4548 6.9111 -0.0506 H 0 0 0 0 0 0 -1.1754 3.8399 0.0305 C 0 0 0 0 0 0 -0.0048 4.4364 0.5582 C 0 0 0 0 0 0 1.2218 3.7457 0.5525 C 0 0 0 0 0 0 1.3045 2.4435 0.0206 C 0 0 0 0 0 0 0.1447 1.8372 -0.5086 C 0 0 0 0 0 0 -1.0809 2.5308 -0.5011 C 0 0 0 0 0 0 0.2019 0.2433 -1.1736 Cl 0 0 0 0 0 0 2.6328 1.7100 0.0190 C 0 0 0 0 0 0 -12.9374 2.2302 0.4792 H 0 0 0 0 0 0 -12.7576 3.9157 0.9650 H 0 0 0 0 0 0 -12.7266 3.4831 -0.7435 H 0 0 0 0 0 0 -10.5905 2.2174 -0.3877 H 0 0 0 0 0 0 -10.6217 2.6516 1.3274 H 0 0 0 0 0 0 -8.9844 6.3832 -0.5008 H 0 0 0 0 0 0 -6.5363 6.6856 -0.5356 H 0 0 0 0 0 0 -6.0301 2.5240 0.5334 H 0 0 0 0 0 0 -8.4499 2.2287 0.5597 H 0 0 0 0 0 0 -3.7257 2.8094 0.0916 H 0 0 0 0 0 0 -0.0298 5.4303 0.9819 H 0 0 0 0 0 0 2.0987 4.2266 0.9612 H 0 0 0 0 0 0 -1.9397 2.0401 -0.9312 H 0 0 0 0 0 0 2.9268 1.4621 -1.0014 H 0 0 0 0 0 0 3.4249 2.3140 0.4617 H 0 0 0 0 0 0 2.5548 0.7836 0.5887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 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 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00426748 > 33.0671 > 0.000129219 > 1 > ZINC00426748-198 $$$$ ZINC00426749 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 12.3535 2.4568 0.0170 C 0 0 0 0 0 0 10.8374 2.6305 0.1213 C 0 0 0 0 0 0 10.2232 1.3890 -0.1920 O 0 0 0 0 0 0 8.8481 1.3118 -0.1597 C 0 0 0 0 0 0 8.2739 0.0649 -0.4747 C 0 0 0 0 0 0 6.8769 -0.1110 -0.4677 C 0 0 0 0 0 0 6.0285 0.9677 -0.1397 C 0 0 0 0 0 0 6.5948 2.2222 0.1720 C 0 0 0 0 0 0 7.9932 2.3942 0.1646 C 0 0 0 0 0 0 4.5655 0.7873 -0.1417 C 0 0 0 0 0 0 3.5973 1.7003 -0.0565 C 0 0 0 0 0 0 2.3681 1.0531 -0.0332 N 0 0 0 0 0 0 2.6018 -0.2768 -0.1031 C 0 0 0 0 0 0 1.7884 -1.1943 -0.1174 O 0 0 0 0 0 0 3.9260 -0.4339 -0.1586 N 0 0 0 0 0 0 4.3989 -1.3205 -0.2017 H 0 0 0 0 0 0 1.1088 1.7351 -0.0105 C 0 0 0 0 0 0 -0.0507 1.1233 0.5261 C 0 0 0 0 0 0 -1.2809 1.8081 0.5546 C 0 0 0 0 0 0 -1.3744 3.1193 0.0479 C 0 0 0 0 0 0 -0.2291 3.7390 -0.4881 C 0 0 0 0 0 0 1.0002 3.0540 -0.5159 C 0 0 0 0 0 0 -0.3061 4.9983 -0.9807 F 0 0 0 0 0 0 -2.6944 3.8628 0.0732 C 0 0 0 0 0 0 12.6427 2.1542 -0.9896 H 0 0 0 0 0 0 12.8708 3.3876 0.2498 H 0 0 0 0 0 0 12.7067 1.6935 0.7106 H 0 0 0 0 0 0 10.5084 3.4046 -0.5738 H 0 0 0 0 0 0 10.5728 2.9421 1.1329 H 0 0 0 0 0 0 8.9172 -0.7656 -0.7268 H 0 0 0 0 0 0 6.4700 -1.0780 -0.7217 H 0 0 0 0 0 0 5.9669 3.0631 0.4253 H 0 0 0 0 0 0 8.3855 3.3684 0.4121 H 0 0 0 0 0 0 3.6559 2.7752 0.0201 H 0 0 0 0 0 0 -0.0142 0.1218 0.9307 H 0 0 0 0 0 0 -2.1498 1.3176 0.9685 H 0 0 0 0 0 0 1.8466 3.5604 -0.9518 H 0 0 0 0 0 0 -2.9972 4.1240 -0.9412 H 0 0 0 0 0 0 -3.4855 3.2624 0.5226 H 0 0 0 0 0 0 -2.5957 4.7844 0.6474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 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 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00426749 > 32.8234 > 0.000117376 > 1 > ZINC00426749-199 $$$$ ZINC00427425 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.7477 -1.0714 -3.1587 C 0 0 0 0 0 0 -3.5239 -0.5412 -1.7577 C 0 0 0 0 0 0 -4.2714 -1.0507 -0.6786 C 0 0 0 0 0 0 -4.0548 -0.5614 0.6230 C 0 0 0 0 0 0 -3.0947 0.4439 0.8623 C 0 0 0 0 0 0 -2.3497 0.9702 -0.2254 C 0 0 0 0 0 0 -2.5676 0.4672 -1.5279 C 0 0 0 0 0 0 -1.3917 2.0135 -0.0533 N 0 0 0 0 0 0 -0.0783 1.6693 0.0903 C 0 0 0 0 0 0 0.3341 0.5188 0.2099 O 0 0 0 0 0 0 0.8018 2.6612 -0.1023 N 0 0 0 0 0 0 0.5177 4.0555 0.1929 C 0 0 1 0 0 0 1.3266 4.6885 -0.1728 H 0 0 0 0 0 0 -0.7924 4.3886 -0.5166 C 0 0 0 0 0 0 -1.8475 3.4214 0.0754 C 0 0 2 0 0 0 -2.0582 3.7457 1.4326 O 0 0 0 0 0 0 -0.9755 4.0662 2.2256 C 0 0 0 0 0 0 0.3162 4.2530 1.6824 C 0 0 0 0 0 0 1.4001 4.5796 2.5219 C 0 0 0 0 0 0 1.1931 4.7349 3.9056 C 0 0 0 0 0 0 -0.0939 4.5605 4.4494 C 0 0 0 0 0 0 -1.1753 4.2277 3.6102 C 0 0 0 0 0 0 2.5170 5.1392 4.9334 Cl 0 0 0 0 0 0 -3.2023 3.6521 -0.6300 C 0 0 0 0 0 0 -2.8797 0.9230 2.2869 C 0 0 0 0 0 0 -4.4669 -0.4459 -3.6877 H 0 0 0 0 0 0 -2.8148 -1.0781 -3.7232 H 0 0 0 0 0 0 -4.1312 -2.0918 -3.1339 H 0 0 0 0 0 0 -5.0087 -1.8237 -0.8413 H 0 0 0 0 0 0 -4.6286 -0.9691 1.4422 H 0 0 0 0 0 0 -1.9958 0.8609 -2.3554 H 0 0 0 0 0 0 1.7649 2.3656 -0.1146 H 0 0 0 0 0 0 -1.0970 5.4221 -0.3426 H 0 0 0 0 0 0 -0.7149 4.2391 -1.5948 H 0 0 0 0 0 0 2.3909 4.7089 2.1124 H 0 0 0 0 0 0 -0.2500 4.6805 5.5113 H 0 0 0 0 0 0 -2.1618 4.0922 4.0286 H 0 0 0 0 0 0 -3.1356 3.3813 -1.6840 H 0 0 0 0 0 0 -3.9895 3.0636 -0.1574 H 0 0 0 0 0 0 -3.4832 4.7027 -0.5561 H 0 0 0 0 0 0 -3.4452 1.8367 2.4666 H 0 0 0 0 0 0 -3.2097 0.1731 3.0055 H 0 0 0 0 0 0 -1.8257 1.1194 2.4831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 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 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00427425 > 12_S_11_18_14_13 > 15_S_16_8_14_24 > 15.617 > 0.000111711 > 1 > 12_S_11_18_14_13 > 15_S_16_8_14_24 > 12_S_11_18_14_13 > 15_S_16_8_14_24 > ZINC00427425-200 $$$$ ZINC00427426 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 7.7131 0.3937 -4.0484 C 0 0 0 0 0 0 6.2427 0.2368 -3.7207 C 0 0 0 0 0 0 5.5069 -0.8370 -4.2576 C 0 0 0 0 0 0 4.1377 -0.9716 -3.9620 C 0 0 0 0 0 0 3.4876 -0.0391 -3.1267 C 0 0 0 0 0 0 4.2286 1.0389 -2.5756 C 0 0 0 0 0 0 5.6014 1.1714 -2.8843 C 0 0 0 0 0 0 3.6365 1.9944 -1.6969 N 0 0 0 0 0 0 3.1850 3.1689 -2.2269 C 0 0 0 0 0 0 3.1330 3.4199 -3.4279 O 0 0 0 0 0 0 2.9680 4.1537 -1.3445 N 0 0 0 0 0 0 2.5534 3.9241 0.0293 C 0 0 2 0 0 0 2.5756 4.8596 0.5889 H 0 0 0 0 0 0 3.5417 2.9193 0.6162 C 0 0 0 0 0 0 3.4255 1.6521 -0.2669 C 0 0 1 0 0 0 2.1488 1.0795 -0.0837 O 0 0 0 0 0 0 1.0446 1.9033 -0.0075 C 0 0 0 0 0 0 1.1683 3.3094 0.0706 C 0 0 0 0 0 0 0.0187 4.1210 0.1470 C 0 0 0 0 0 0 -1.2582 3.5286 0.1603 C 0 0 0 0 0 0 -1.3857 2.1279 0.0938 C 0 0 0 0 0 0 -0.2361 1.3179 0.0109 C 0 0 0 0 0 0 -2.6655 4.5197 0.2587 Cl 0 0 0 0 0 0 4.4383 0.5943 0.2246 C 0 0 0 0 0 0 2.0039 -0.2127 -2.8557 C 0 0 0 0 0 0 7.8369 1.0580 -4.9040 H 0 0 0 0 0 0 8.2563 0.8164 -3.2029 H 0 0 0 0 0 0 8.1650 -0.5682 -4.2919 H 0 0 0 0 0 0 5.9855 -1.5576 -4.9051 H 0 0 0 0 0 0 3.5844 -1.7955 -4.3884 H 0 0 0 0 0 0 6.1640 1.9973 -2.4747 H 0 0 0 0 0 0 2.7551 5.0458 -1.7615 H 0 0 0 0 0 0 4.5646 3.2988 0.5889 H 0 0 0 0 0 0 3.3032 2.6731 1.6523 H 0 0 0 0 0 0 0.1090 5.1962 0.1923 H 0 0 0 0 0 0 -2.3665 1.6759 0.1044 H 0 0 0 0 0 0 -0.3350 0.2437 -0.0421 H 0 0 0 0 0 0 4.2853 0.4017 1.2866 H 0 0 0 0 0 0 4.3018 -0.3481 -0.3070 H 0 0 0 0 0 0 5.4598 0.9451 0.0766 H 0 0 0 0 0 0 1.4924 0.7492 -2.8257 H 0 0 0 0 0 0 1.5308 -0.8081 -3.6363 H 0 0 0 0 0 0 1.8516 -0.7197 -1.9035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 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 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00427426 > 12_R_11_18_14_13 > 15_R_16_8_14_24 > 15.6164 > 0.000121549 > 1 > 12_R_11_18_14_13 > 15_R_16_8_14_24 > 12_R_11_18_14_13 > 15_R_16_8_14_24 > ZINC00427426-201 $$$$ ZINC00427428 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.4855 0.9088 -0.1436 C 0 0 0 0 0 0 1.1702 1.6664 -0.1530 C 0 0 0 0 0 0 0.2602 1.4859 0.9090 C 0 0 0 0 0 0 -0.9635 2.1798 0.9263 C 0 0 0 0 0 0 -1.2956 3.0650 -0.1228 C 0 0 0 0 0 0 -0.3811 3.2473 -1.1846 C 0 0 0 0 0 0 0.8481 2.5553 -1.2059 C 0 0 0 0 0 0 1.8093 2.7832 -2.3586 C 0 0 0 0 0 0 -2.5471 3.7560 -0.1248 N 0 0 0 0 0 0 -2.5363 5.1158 0.0293 C 0 0 0 0 0 0 -1.5220 5.8057 0.0925 O 0 0 0 0 0 0 -3.7237 5.7269 -0.0770 N 0 0 0 0 0 0 -4.9864 5.0970 0.2641 C 0 0 1 0 0 0 -5.8171 5.7426 -0.0223 H 0 0 0 0 0 0 -5.0218 3.7906 -0.5197 C 0 0 0 0 0 0 -3.8053 2.9709 -0.0211 C 0 0 2 0 0 0 -4.0334 2.5928 1.3186 O 0 0 0 0 0 0 -4.5449 3.5280 2.1947 C 0 0 0 0 0 0 -5.0468 4.7719 1.7453 C 0 0 0 0 0 0 -5.5624 5.7044 2.6677 C 0 0 0 0 0 0 -5.5927 5.3910 4.0397 C 0 0 0 0 0 0 -5.1056 4.1489 4.4897 C 0 0 0 0 0 0 -4.5840 3.2197 3.5682 C 0 0 0 0 0 0 -6.2286 6.5289 5.1683 Cl 0 0 0 0 0 0 -3.7188 1.6648 -0.8428 C 0 0 0 0 0 0 2.5713 0.2811 -1.0306 H 0 0 0 0 0 0 3.3249 1.6041 -0.1264 H 0 0 0 0 0 0 2.5678 0.2640 0.7316 H 0 0 0 0 0 0 0.4960 0.8156 1.7224 H 0 0 0 0 0 0 -1.6418 2.0316 1.7531 H 0 0 0 0 0 0 -0.6262 3.9312 -1.9842 H 0 0 0 0 0 0 1.9972 1.8503 -2.8902 H 0 0 0 0 0 0 1.4098 3.5023 -3.0741 H 0 0 0 0 0 0 2.7588 3.1725 -1.9909 H 0 0 0 0 0 0 -3.6772 6.7333 -0.0725 H 0 0 0 0 0 0 -4.9408 3.9636 -1.5943 H 0 0 0 0 0 0 -5.9431 3.2341 -0.3389 H 0 0 0 0 0 0 -5.9333 6.6609 2.3304 H 0 0 0 0 0 0 -5.1303 3.9108 5.5428 H 0 0 0 0 0 0 -4.2082 2.2683 3.9150 H 0 0 0 0 0 0 -2.9740 0.9854 -0.4296 H 0 0 0 0 0 0 -4.6796 1.1504 -0.8221 H 0 0 0 0 0 0 -3.4612 1.8861 -1.8789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00427428 > 13_S_12_19_15_14 > 16_S_17_9_15_25 > 15.1253 > 0.000106217 > 1 > 13_S_12_19_15_14 > 16_S_17_9_15_25 > 13_S_12_19_15_14 > 16_S_17_9_15_25 > ZINC00427428-202 $$$$ ZINC00427429 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 5.2886 -1.7704 -5.6071 C 0 0 0 0 0 0 4.8961 -0.7122 -4.5921 C 0 0 0 0 0 0 3.9952 -1.0446 -3.5594 C 0 0 0 0 0 0 3.6118 -0.0807 -2.6090 C 0 0 0 0 0 0 4.1276 1.2322 -2.6774 C 0 0 0 0 0 0 5.0277 1.5645 -3.7149 C 0 0 0 0 0 0 5.4140 0.6022 -4.6716 C 0 0 0 0 0 0 6.3762 0.9981 -5.7770 C 0 0 0 0 0 0 3.7615 2.2110 -1.7018 N 0 0 0 0 0 0 3.0057 3.2777 -2.1066 C 0 0 0 0 0 0 2.6785 3.5037 -3.2688 O 0 0 0 0 0 0 2.7716 4.2154 -1.1791 N 0 0 0 0 0 0 2.7013 3.9394 0.2444 C 0 0 2 0 0 0 2.6268 4.8721 0.8042 H 0 0 0 0 0 0 3.9918 3.2048 0.5873 C 0 0 0 0 0 0 3.9733 1.9090 -0.2616 C 0 0 1 0 0 0 2.9444 1.0704 0.2157 O 0 0 0 0 0 0 1.7177 1.6277 0.5131 C 0 0 0 0 0 0 1.5296 3.0289 0.5625 C 0 0 0 0 0 0 0.2627 3.5647 0.8697 C 0 0 0 0 0 0 -0.8159 2.7027 1.1437 C 0 0 0 0 0 0 -0.6298 1.3076 1.1077 C 0 0 0 0 0 0 0.6349 0.7722 0.7940 C 0 0 0 0 0 0 -2.3647 3.3574 1.5251 Cl 0 0 0 0 0 0 5.3024 1.1525 -0.0385 C 0 0 0 0 0 0 6.3669 -1.9296 -5.5957 H 0 0 0 0 0 0 4.8074 -2.7251 -5.3939 H 0 0 0 0 0 0 4.9924 -1.4637 -6.6104 H 0 0 0 0 0 0 3.5870 -2.0422 -3.4906 H 0 0 0 0 0 0 2.9151 -0.3555 -1.8311 H 0 0 0 0 0 0 5.4170 2.5702 -3.7775 H 0 0 0 0 0 0 7.2817 0.3931 -5.7310 H 0 0 0 0 0 0 5.9123 0.8579 -6.7535 H 0 0 0 0 0 0 6.6681 2.0454 -5.6949 H 0 0 0 0 0 0 2.3113 5.0412 -1.5272 H 0 0 0 0 0 0 4.8721 3.8009 0.3404 H 0 0 0 0 0 0 4.0452 2.9525 1.6478 H 0 0 0 0 0 0 0.1115 4.6336 0.8943 H 0 0 0 0 0 0 -1.4589 0.6485 1.3186 H 0 0 0 0 0 0 0.7757 -0.2983 0.7642 H 0 0 0 0 0 0 5.4774 1.0192 1.0292 H 0 0 0 0 0 0 5.2760 0.1626 -0.4927 H 0 0 0 0 0 0 6.1340 1.7157 -0.4629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00427429 > 13_R_12_19_15_14 > 16_R_17_9_15_25 > 15.1253 > 5.61331e-05 > 1 > 13_R_12_19_15_14 > 16_R_17_9_15_25 > 13_R_12_19_15_14 > 16_R_17_9_15_25 > ZINC00427429-203 $$$$ ZINC00427430 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.3633 0.1828 -6.4123 C 0 0 0 0 0 0 3.3173 1.2364 -5.3253 C 0 0 0 0 0 0 4.2106 2.3259 -5.3579 C 0 0 0 0 0 0 4.1752 3.3014 -4.3412 C 0 0 0 0 0 0 3.2429 3.1853 -3.2904 C 0 0 0 0 0 0 2.3414 2.0971 -3.2486 C 0 0 0 0 0 0 2.3879 1.1226 -4.2718 C 0 0 0 0 0 0 1.3842 1.9973 -2.1916 N 0 0 0 0 0 0 1.8414 1.7548 -0.9247 C 0 0 0 0 0 0 3.0265 1.6917 -0.6075 O 0 0 0 0 0 0 0.9166 1.7680 0.0443 N 0 0 0 0 0 0 -0.4751 1.4125 -0.1668 C 0 0 1 0 0 0 -1.0555 1.6186 0.7329 H 0 0 0 0 0 0 -0.9514 2.2778 -1.3274 C 0 0 0 0 0 0 -0.0588 1.8888 -2.5325 C 0 0 2 0 0 0 -0.3698 0.5678 -2.9174 O 0 0 0 0 0 0 -0.5291 -0.3896 -1.9367 C 0 0 0 0 0 0 -0.6069 -0.0454 -0.5668 C 0 0 0 0 0 0 -0.7700 -1.0491 0.4091 C 0 0 0 0 0 0 -0.8715 -2.3977 0.0184 C 0 0 0 0 0 0 -0.8070 -2.7432 -1.3450 C 0 0 0 0 0 0 -0.6372 -1.7405 -2.3198 C 0 0 0 0 0 0 -1.0767 -3.6256 1.2112 Cl 0 0 0 0 0 0 -0.4204 2.7968 -3.7296 C 0 0 0 0 0 0 5.1449 4.4644 -4.3674 C 0 0 0 0 0 0 4.0431 -0.6204 -6.1268 H 0 0 0 0 0 0 2.3751 -0.2462 -6.5803 H 0 0 0 0 0 0 3.7097 0.6087 -7.3543 H 0 0 0 0 0 0 4.9299 2.4092 -6.1601 H 0 0 0 0 0 0 3.2233 3.9285 -2.5066 H 0 0 0 0 0 0 1.7133 0.2797 -4.2464 H 0 0 0 0 0 0 1.2891 1.6998 0.9779 H 0 0 0 0 0 0 -1.9998 2.0927 -1.5676 H 0 0 0 0 0 0 -0.8410 3.3413 -1.1084 H 0 0 0 0 0 0 -0.8153 -0.7920 1.4569 H 0 0 0 0 0 0 -0.8855 -3.7785 -1.6419 H 0 0 0 0 0 0 -0.5852 -2.0070 -3.3652 H 0 0 0 0 0 0 -1.4958 2.7668 -3.9052 H 0 0 0 0 0 0 -0.1266 3.8268 -3.5254 H 0 0 0 0 0 0 0.0706 2.4625 -4.6430 H 0 0 0 0 0 0 6.0238 4.2316 -3.7657 H 0 0 0 0 0 0 5.4715 4.6805 -5.3849 H 0 0 0 0 0 0 4.6811 5.3649 -3.9640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 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 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00427430 > 12_S_11_18_14_13 > 15_S_16_8_14_24 > 17.6442 > 9.11033e-05 > 1 > 12_S_11_18_14_13 > 15_S_16_8_14_24 > 12_S_11_18_14_13 > 15_S_16_8_14_24 > ZINC00427430-204 $$$$ ZINC00427431 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.2586 2.1041 -3.2451 C 0 0 0 0 0 0 0.5822 2.1430 -1.8905 C 0 0 0 0 0 0 1.2298 2.7428 -0.7918 C 0 0 0 0 0 0 0.6058 2.7661 0.4716 C 0 0 0 0 0 0 -0.6683 2.1862 0.6354 C 0 0 0 0 0 0 -1.3284 1.5848 -0.4607 C 0 0 0 0 0 0 -0.6928 1.5659 -1.7233 C 0 0 0 0 0 0 -2.6308 1.0168 -0.3033 N 0 0 0 0 0 0 -2.7648 -0.3396 -0.4261 C 0 0 0 0 0 0 -1.8590 -1.1077 -0.7398 O 0 0 0 0 0 0 -4.0170 -0.8120 -0.3682 N 0 0 0 0 0 0 -5.0851 -0.1713 0.3775 C 0 0 2 0 0 0 -6.0347 -0.6668 0.1735 H 0 0 0 0 0 0 -5.1156 1.2745 -0.1036 C 0 0 0 0 0 0 -3.7246 1.8606 0.2460 C 0 0 1 0 0 0 -3.6118 1.9507 1.6491 O 0 0 0 0 0 0 -4.0426 0.8902 2.4195 C 0 0 0 0 0 0 -4.7864 -0.1779 1.8653 C 0 0 0 0 0 0 -5.2109 -1.2458 2.6813 C 0 0 0 0 0 0 -4.9073 -1.2421 4.0559 C 0 0 0 0 0 0 -4.1780 -0.1747 4.6137 C 0 0 0 0 0 0 -3.7478 0.8892 3.7966 C 0 0 0 0 0 0 -5.4312 -2.5453 5.0560 Cl 0 0 0 0 0 0 -3.6448 3.3044 -0.2995 C 0 0 0 0 0 0 1.3070 3.4012 1.6543 C 0 0 0 0 0 0 1.7944 1.1626 -3.3683 H 0 0 0 0 0 0 0.5251 2.1896 -4.0472 H 0 0 0 0 0 0 1.9713 2.9223 -3.3516 H 0 0 0 0 0 0 2.2107 3.1789 -0.9165 H 0 0 0 0 0 0 -1.1367 2.1974 1.6084 H 0 0 0 0 0 0 -1.1839 1.0978 -2.5641 H 0 0 0 0 0 0 -4.1023 -1.7949 -0.5727 H 0 0 0 0 0 0 -5.8967 1.8513 0.3947 H 0 0 0 0 0 0 -5.2880 1.3372 -1.1795 H 0 0 0 0 0 0 -5.7664 -2.0701 2.2595 H 0 0 0 0 0 0 -3.9468 -0.1743 5.6686 H 0 0 0 0 0 0 -3.1862 1.7062 4.2251 H 0 0 0 0 0 0 -3.6443 3.2974 -1.3898 H 0 0 0 0 0 0 -4.5036 3.8791 0.0475 H 0 0 0 0 0 0 -2.7469 3.8116 0.0522 H 0 0 0 0 0 0 1.9023 2.6554 2.1815 H 0 0 0 0 0 0 1.9694 4.2043 1.3301 H 0 0 0 0 0 0 0.5849 3.8226 2.3542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 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 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00427431 > 12_R_11_18_14_13 > 15_R_16_8_14_24 > 17.6442 > 9.39795e-05 > 1 > 12_R_11_18_14_13 > 15_R_16_8_14_24 > 12_R_11_18_14_13 > 15_R_16_8_14_24 > ZINC00427431-205 $$$$ ZINC00427437 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.5695 3.1768 -7.7350 C 0 0 0 0 0 0 5.1271 2.3130 -6.5988 C 0 0 0 0 0 0 4.1584 2.2100 -5.4372 C 0 0 0 0 0 0 3.2000 1.1769 -5.4031 C 0 0 0 0 0 0 2.3002 1.0804 -4.3247 C 0 0 0 0 0 0 2.3466 2.0191 -3.2684 C 0 0 0 0 0 0 3.3103 3.0527 -3.3074 C 0 0 0 0 0 0 4.2102 3.1476 -4.3859 C 0 0 0 0 0 0 1.4212 1.9396 -2.1817 N 0 0 0 0 0 0 1.9058 1.6257 -0.9410 C 0 0 0 0 0 0 3.0952 1.4814 -0.6703 O 0 0 0 0 0 0 1.0171 1.6589 0.0608 N 0 0 0 0 0 0 -0.3998 1.3938 -0.1115 C 0 0 1 0 0 0 -0.9358 1.6017 0.8150 H 0 0 0 0 0 0 -0.8626 2.3261 -1.2247 C 0 0 0 0 0 0 -0.0365 1.9282 -2.4735 C 0 0 2 0 0 0 -0.4385 0.6423 -2.8909 O 0 0 0 0 0 0 -0.6224 -0.3382 -1.9376 C 0 0 0 0 0 0 -0.6328 -0.0387 -0.5550 C 0 0 0 0 0 0 -0.8233 -1.0649 0.3921 C 0 0 0 0 0 0 -1.0195 -2.3904 -0.0393 C 0 0 0 0 0 0 -1.0223 -2.6905 -1.4149 C 0 0 0 0 0 0 -0.8251 -1.6658 -2.3613 C 0 0 0 0 0 0 -1.2583 -3.6454 1.1185 Cl 0 0 0 0 0 0 -0.3836 2.8979 -3.6258 C 0 0 0 0 0 0 4.3643 4.1913 -7.3921 H 0 0 0 0 0 0 5.2781 3.2401 -8.5609 H 0 0 0 0 0 0 3.6393 2.7613 -8.1237 H 0 0 0 0 0 0 6.0717 2.7277 -6.2441 H 0 0 0 0 0 0 5.3540 1.3120 -6.9681 H 0 0 0 0 0 0 3.1522 0.4525 -6.2029 H 0 0 0 0 0 0 1.5779 0.2778 -4.3121 H 0 0 0 0 0 0 3.3659 3.7735 -2.5047 H 0 0 0 0 0 0 4.9422 3.9418 -4.4000 H 0 0 0 0 0 0 1.4163 1.5359 0.9777 H 0 0 0 0 0 0 -1.9278 2.2115 -1.4329 H 0 0 0 0 0 0 -0.6813 3.3728 -0.9744 H 0 0 0 0 0 0 -0.8176 -0.8428 1.4489 H 0 0 0 0 0 0 -1.1735 -3.7082 -1.7432 H 0 0 0 0 0 0 -0.8250 -1.8979 -3.4161 H 0 0 0 0 0 0 -1.4643 2.9368 -3.7635 H 0 0 0 0 0 0 -0.0226 3.9012 -3.3978 H 0 0 0 0 0 0 0.0552 2.5683 -4.5670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00427437 > 13_S_12_19_15_14 > 16_S_17_9_15_25 > 15.3719 > 8.1545e-05 > 1 > 13_S_12_19_15_14 > 16_S_17_9_15_25 > 13_S_12_19_15_14 > 16_S_17_9_15_25 > ZINC00427437-206 $$$$ ZINC00427438 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.4413 -1.5396 -0.9847 C 0 0 0 0 0 0 5.4035 -1.8195 0.1073 C 0 0 0 0 0 0 4.2266 -0.8670 0.0284 C 0 0 0 0 0 0 3.0986 -1.1972 -0.7496 C 0 0 0 0 0 0 2.0059 -0.3125 -0.8238 C 0 0 0 0 0 0 2.0293 0.9140 -0.1212 C 0 0 0 0 0 0 3.1625 1.2394 0.6590 C 0 0 0 0 0 0 4.2551 0.3543 0.7316 C 0 0 0 0 0 0 0.9263 1.8183 -0.2168 N 0 0 0 0 0 0 -0.2665 1.4451 0.3407 C 0 0 0 0 0 0 -0.4872 0.3511 0.8537 O 0 0 0 0 0 0 -1.2939 2.2812 0.1408 N 0 0 0 0 0 0 -1.1418 3.7135 -0.0407 C 0 0 2 0 0 0 -2.0989 4.1613 -0.3098 H 0 0 0 0 0 0 -0.1301 3.8825 -1.1678 C 0 0 0 0 0 0 1.1736 3.2148 -0.6628 C 0 0 1 0 0 0 1.6907 3.9809 0.4026 O 0 0 0 0 0 0 0.8227 4.4443 1.3700 C 0 0 0 0 0 0 -0.5806 4.3617 1.2114 C 0 0 0 0 0 0 -1.4385 4.8450 2.2197 C 0 0 0 0 0 0 -0.8976 5.4264 3.3821 C 0 0 0 0 0 0 0.4984 5.5218 3.5381 C 0 0 0 0 0 0 1.3559 5.0325 2.5332 C 0 0 0 0 0 0 -1.9466 6.0230 4.6135 Cl 0 0 0 0 0 0 2.2245 3.2623 -1.7950 C 0 0 0 0 0 0 6.0039 -1.6452 -1.9779 H 0 0 0 0 0 0 6.8368 -0.5271 -0.9001 H 0 0 0 0 0 0 7.2794 -2.2329 -0.9133 H 0 0 0 0 0 0 5.8666 -1.7385 1.0916 H 0 0 0 0 0 0 5.0423 -2.8455 0.0245 H 0 0 0 0 0 0 3.0646 -2.1315 -1.2905 H 0 0 0 0 0 0 1.1446 -0.5814 -1.4178 H 0 0 0 0 0 0 3.1991 2.1670 1.2106 H 0 0 0 0 0 0 5.1140 0.6169 1.3316 H 0 0 0 0 0 0 -2.1837 1.9339 0.4612 H 0 0 0 0 0 0 0.0550 4.9344 -1.3923 H 0 0 0 0 0 0 -0.4664 3.3985 -2.0865 H 0 0 0 0 0 0 -2.5101 4.7709 2.1090 H 0 0 0 0 0 0 0.9107 5.9686 4.4306 H 0 0 0 0 0 0 2.4267 5.1041 2.6553 H 0 0 0 0 0 0 1.9196 2.6196 -2.6214 H 0 0 0 0 0 0 2.3253 4.2833 -2.1634 H 0 0 0 0 0 0 3.2040 2.9434 -1.4402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00427438 > 13_R_12_19_15_14 > 16_R_17_9_15_25 > 15.3719 > 4.38387e-05 > 1 > 13_R_12_19_15_14 > 16_R_17_9_15_25 > 13_R_12_19_15_14 > 16_R_17_9_15_25 > ZINC00427438-207 $$$$ ZINC00427454 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.0871 9.6919 5.4823 C 0 0 0 0 0 0 -0.5904 8.6912 4.4623 C 0 0 0 0 0 0 -1.9101 8.1998 4.5329 C 0 0 0 0 0 0 -2.3691 7.2677 3.5824 C 0 0 0 0 0 0 -1.5138 6.8153 2.5510 C 0 0 0 0 0 0 -0.1900 7.3110 2.4881 C 0 0 0 0 0 0 0.2682 8.2427 3.4381 C 0 0 0 0 0 0 1.5376 8.7101 3.3659 F 0 0 0 0 0 0 -1.9933 5.8794 1.5803 N 0 0 0 0 0 0 -2.2780 4.6066 1.9960 C 0 0 0 0 0 0 -2.2709 4.2383 3.1682 O 0 0 0 0 0 0 -2.7636 3.7781 1.0624 N 0 0 0 0 0 0 -2.4525 3.8930 -0.3513 C 0 0 1 0 0 0 -3.0482 3.1834 -0.9259 H 0 0 0 0 0 0 -2.8042 5.3260 -0.7307 C 0 0 0 0 0 0 -1.8866 6.2216 0.1371 C 0 0 2 0 0 0 -0.5612 6.0563 -0.3022 O 0 0 0 0 0 0 -0.0919 4.7788 -0.5384 C 0 0 0 0 0 0 -0.9708 3.6715 -0.5991 C 0 0 0 0 0 0 -0.4691 2.3788 -0.8428 C 0 0 0 0 0 0 0.9110 2.1923 -1.0395 C 0 0 0 0 0 0 1.7885 3.2926 -0.9865 C 0 0 0 0 0 0 1.2941 4.5970 -0.7338 C 0 0 0 0 0 0 2.0887 5.7215 -0.6602 O 0 0 0 0 0 0 3.4953 5.5596 -0.7536 C 0 0 0 0 0 0 -2.2544 7.7016 -0.1096 C 0 0 0 0 0 0 0.7523 9.2710 6.0365 H 0 0 0 0 0 0 0.2553 10.5982 4.9821 H 0 0 0 0 0 0 -0.8650 9.9665 6.1947 H 0 0 0 0 0 0 -2.5756 8.5293 5.3172 H 0 0 0 0 0 0 -3.3800 6.8923 3.6520 H 0 0 0 0 0 0 0.4899 6.9783 1.7178 H 0 0 0 0 0 0 -3.0638 2.8823 1.4117 H 0 0 0 0 0 0 -3.8519 5.5525 -0.5261 H 0 0 0 0 0 0 -2.6189 5.5222 -1.7883 H 0 0 0 0 0 0 -1.1369 1.5302 -0.8747 H 0 0 0 0 0 0 1.3006 1.2021 -1.2272 H 0 0 0 0 0 0 2.8402 3.1095 -1.1412 H 0 0 0 0 0 0 3.9765 6.5302 -0.6335 H 0 0 0 0 0 0 3.8746 4.9045 0.0317 H 0 0 0 0 0 0 3.7869 5.1656 -1.7279 H 0 0 0 0 0 0 -2.2466 7.9102 -1.1796 H 0 0 0 0 0 0 -3.2488 7.9155 0.2830 H 0 0 0 0 0 0 -1.5342 8.3711 0.3597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00427454 > 13_S_12_19_15_14 > 16_S_17_9_15_26 > 24.0249 > 8.76375e-05 > 1 > 13_S_12_19_15_14 > 16_S_17_9_15_26 > 13_S_12_19_15_14 > 16_S_17_9_15_26 > ZINC00427454-208 $$$$ ZINC00427455 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.4547 -3.8860 -1.0170 C 0 0 0 0 0 0 -3.1075 -2.5216 -0.4574 C 0 0 0 0 0 0 -2.0048 -2.3621 0.4069 C 0 0 0 0 0 0 -1.6889 -1.0911 0.9240 C 0 0 0 0 0 0 -2.4732 0.0353 0.5825 C 0 0 0 0 0 0 -3.5795 -0.1326 -0.2823 C 0 0 0 0 0 0 -3.8945 -1.4031 -0.7993 C 0 0 0 0 0 0 -4.9532 -1.5478 -1.6319 F 0 0 0 0 0 0 -2.1464 1.3316 1.0916 N 0 0 0 0 0 0 -3.0053 1.9076 1.9878 C 0 0 0 0 0 0 -4.0965 1.4410 2.3050 O 0 0 0 0 0 0 -2.6884 3.1444 2.3927 N 0 0 0 0 0 0 -1.3249 3.6384 2.4661 C 0 0 2 0 0 0 -1.3232 4.7008 2.7114 H 0 0 0 0 0 0 -0.7286 3.4021 1.0842 C 0 0 0 0 0 0 -0.7787 1.8699 0.8675 C 0 0 1 0 0 0 0.1309 1.2646 1.7534 O 0 0 0 0 0 0 0.1567 1.6806 3.0705 C 0 0 0 0 0 0 -0.5188 2.8529 3.4854 C 0 0 0 0 0 0 -0.4763 3.2587 4.8327 C 0 0 0 0 0 0 0.2531 2.5008 5.7663 C 0 0 0 0 0 0 0.9330 1.3376 5.3565 C 0 0 0 0 0 0 0.8901 0.9161 4.0035 C 0 0 0 0 0 0 1.5230 -0.2133 3.5279 O 0 0 0 0 0 0 2.2331 -1.0257 4.4497 C 0 0 0 0 0 0 -0.2847 1.5512 -0.5613 C 0 0 0 0 0 0 -3.4378 -3.8604 -2.1069 H 0 0 0 0 0 0 -2.7529 -4.6493 -0.6810 H 0 0 0 0 0 0 -4.4561 -4.1771 -0.6986 H 0 0 0 0 0 0 -1.3964 -3.2114 0.6812 H 0 0 0 0 0 0 -0.8442 -0.9902 1.5910 H 0 0 0 0 0 0 -4.1969 0.7116 -0.5502 H 0 0 0 0 0 0 -3.3871 3.5899 2.9654 H 0 0 0 0 0 0 0.3039 3.7506 1.0232 H 0 0 0 0 0 0 -1.3005 3.9098 0.3056 H 0 0 0 0 0 0 -1.0038 4.1452 5.1536 H 0 0 0 0 0 0 0.2886 2.8085 6.8014 H 0 0 0 0 0 0 1.4797 0.7824 6.1025 H 0 0 0 0 0 0 3.0583 -0.4797 4.9087 H 0 0 0 0 0 0 1.5754 -1.4128 5.2291 H 0 0 0 0 0 0 2.6568 -1.8802 3.9222 H 0 0 0 0 0 0 -0.1577 0.4786 -0.7050 H 0 0 0 0 0 0 0.6841 2.0216 -0.7302 H 0 0 0 0 0 0 -0.9923 1.9288 -1.2999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00427455 > 13_R_12_19_15_14 > 16_R_17_9_15_26 > 23.9457 > 6.12586e-05 > 1 > 13_R_12_19_15_14 > 16_R_17_9_15_26 > 13_R_12_19_15_14 > 16_R_17_9_15_26 > ZINC00427455-209 $$$$ ZINC00427673 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.0681 -0.3937 0.0327 C 0 0 0 0 0 0 2.6576 1.0602 0.0159 C 0 0 0 0 0 0 3.5325 2.1995 -0.0067 C 0 0 0 0 0 0 2.7628 3.3305 -0.0302 C 0 0 0 0 0 0 1.4489 2.9244 -0.0002 N 0 0 0 0 0 0 0.6283 3.5162 -0.0039 H 0 0 0 0 0 0 1.3701 1.5475 0.0188 C 0 0 0 0 0 0 0.0533 0.8973 0.0333 C 0 0 0 0 0 0 -0.0917 -0.3247 0.0414 O 0 0 0 0 0 0 -0.9657 1.7918 0.0410 O 0 0 0 0 0 0 -2.3166 1.3490 0.0429 C 0 0 0 0 0 0 -2.8264 1.2656 1.4891 C 0 0 0 0 0 0 -3.1345 2.3366 -0.7980 C 0 0 0 0 0 0 3.1982 4.7558 -0.0745 C 0 0 0 0 0 0 4.6739 4.8483 -0.5197 C 0 0 2 0 0 0 4.6853 4.6262 -1.5886 H 0 0 0 0 0 0 5.5667 3.7670 0.1388 C 0 0 0 0 0 0 5.0139 2.3437 -0.0297 C 0 0 0 0 0 0 5.7830 1.3920 -0.1457 O 0 0 0 0 0 0 5.2366 6.2524 -0.3449 C 0 0 0 0 0 0 5.4570 6.7801 0.9469 C 0 0 0 0 0 0 5.9759 8.0802 1.1038 C 0 0 0 0 0 0 6.2777 8.8607 -0.0279 C 0 0 0 0 0 0 6.0604 8.3401 -1.3174 C 0 0 0 0 0 0 5.5414 7.0401 -1.4765 C 0 0 0 0 0 0 6.9115 10.4528 0.1652 Cl 0 0 0 0 0 0 2.9788 -0.8209 -0.9660 H 0 0 0 0 0 0 4.0982 -0.5143 0.3662 H 0 0 0 0 0 0 2.4341 -0.9668 0.7092 H 0 0 0 0 0 0 -2.3966 0.3650 -0.4227 H 0 0 0 0 0 0 -2.7607 2.2310 1.9913 H 0 0 0 0 0 0 -3.8668 0.9416 1.5193 H 0 0 0 0 0 0 -2.2438 0.5480 2.0679 H 0 0 0 0 0 0 -2.7614 2.3780 -1.8217 H 0 0 0 0 0 0 -4.1825 2.0392 -0.8417 H 0 0 0 0 0 0 -3.0895 3.3446 -0.3847 H 0 0 0 0 0 0 2.5639 5.3365 -0.7455 H 0 0 0 0 0 0 3.0784 5.1862 0.9204 H 0 0 0 0 0 0 6.5703 3.8015 -0.2845 H 0 0 0 0 0 0 5.6661 3.9545 1.2069 H 0 0 0 0 0 0 5.2299 6.1928 1.8250 H 0 0 0 0 0 0 6.1443 8.4816 2.0924 H 0 0 0 0 0 0 6.2937 8.9406 -2.1845 H 0 0 0 0 0 0 5.3813 6.6549 -2.4733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00427673 > 15_R_20_17_14_16 > 26.3096 > 4.87395e-05 > 1 > 15_R_20_17_14_16 > 15_R_20_17_14_16 > ZINC00427673-210 $$$$ ZINC00428317 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.4959 4.4907 -0.0224 C 0 0 0 0 0 0 3.3326 3.5199 -0.0262 C 0 0 0 0 0 0 3.5658 2.1353 -0.1335 C 0 0 0 0 0 0 2.4799 1.2411 -0.1388 C 0 0 0 0 0 0 1.1602 1.7299 -0.0384 C 0 0 0 0 0 0 0.0733 0.8345 -0.0439 C 0 0 0 0 0 0 -1.2497 1.3130 0.0542 C 0 0 0 0 0 0 -2.5379 0.6538 0.0742 C 0 0 0 0 0 0 -3.5712 1.5542 0.1793 C 0 0 0 0 0 0 -3.0472 3.2189 0.2825 S 0 0 0 0 0 0 -1.3672 2.7285 0.1577 C 0 0 0 0 0 0 -0.3434 3.6271 0.1658 N 0 0 0 0 0 0 0.9059 3.1226 0.0685 C 0 0 0 0 0 0 2.0099 4.0002 0.0717 C 0 0 0 0 0 0 -5.0204 1.2740 0.2433 C 0 0 0 0 0 0 -5.4124 0.1242 0.4281 O 0 0 0 0 0 0 -5.8596 2.3019 0.0488 N 0 0 0 0 0 0 -7.3166 2.2218 0.0597 C 0 0 0 0 0 0 -7.8303 1.9265 -1.3666 C 0 0 0 0 0 0 -9.3085 1.5043 -1.4014 C 0 0 0 0 0 0 -10.3265 2.6544 -1.4966 C 0 0 0 0 0 0 -10.0344 3.9013 -0.6438 C 0 0 0 0 0 0 -9.4011 3.6245 0.7296 C 0 0 0 0 0 0 -7.8670 3.5250 0.6694 C 0 0 0 0 0 0 4.7163 4.8178 -1.0388 H 0 0 0 0 0 0 4.2656 5.3708 0.5790 H 0 0 0 0 0 0 5.3915 4.0267 0.3918 H 0 0 0 0 0 0 4.5748 1.7552 -0.2122 H 0 0 0 0 0 0 2.6664 0.1801 -0.2207 H 0 0 0 0 0 0 0.2467 -0.2281 -0.1245 H 0 0 0 0 0 0 -2.6755 -0.4161 0.0132 H 0 0 0 0 0 0 1.8276 5.0619 0.1512 H 0 0 0 0 0 0 -5.4474 3.2066 -0.1161 H 0 0 0 0 0 0 -7.6113 1.3976 0.7137 H 0 0 0 0 0 0 -7.6501 2.7679 -2.0365 H 0 0 0 0 0 0 -7.2495 1.0952 -1.7700 H 0 0 0 0 0 0 -9.5296 0.8873 -0.5294 H 0 0 0 0 0 0 -9.4664 0.8476 -2.2578 H 0 0 0 0 0 0 -11.3067 2.2592 -1.2258 H 0 0 0 0 0 0 -10.4192 2.9671 -2.5377 H 0 0 0 0 0 0 -10.9738 4.4375 -0.5012 H 0 0 0 0 0 0 -9.3991 4.5875 -1.2055 H 0 0 0 0 0 0 -9.8372 2.7397 1.1953 H 0 0 0 0 0 0 -9.6509 4.4578 1.3875 H 0 0 0 0 0 0 -7.4844 3.6110 1.6877 H 0 0 0 0 0 0 -7.4710 4.3885 0.1332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 15 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 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00428317 > -2.70908 > 9.31533e-05 > 1 > ZINC00428317-211 $$$$ ZINC00428334 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 4.4399 4.4533 -0.0441 C 0 0 0 0 0 0 3.2625 3.4999 -0.0574 C 0 0 0 0 0 0 3.4733 2.1160 -0.2099 C 0 0 0 0 0 0 2.3743 1.2380 -0.2237 C 0 0 0 0 0 0 1.0638 1.7424 -0.0866 C 0 0 0 0 0 0 -0.0362 0.8633 -0.1006 C 0 0 0 0 0 0 -1.3502 1.3575 0.0340 C 0 0 0 0 0 0 -2.6475 0.7165 0.0560 C 0 0 0 0 0 0 -3.6656 1.6280 0.2059 C 0 0 0 0 0 0 -3.1153 3.2814 0.3481 S 0 0 0 0 0 0 -1.4450 2.7708 0.1813 C 0 0 0 0 0 0 -0.4080 3.6540 0.1992 N 0 0 0 0 0 0 0.8320 3.1348 0.0660 C 0 0 0 0 0 0 1.9488 3.9960 0.0769 C 0 0 0 0 0 0 -5.1177 1.3663 0.2844 C 0 0 0 0 0 0 -5.5252 0.2146 0.4176 O 0 0 0 0 0 0 -5.9446 2.4141 0.1636 N 0 0 0 0 0 0 -7.4008 2.3415 0.1885 C 0 0 0 0 0 0 -7.9698 2.1286 -1.2299 C 0 0 0 0 0 0 -8.8266 3.3595 -1.5497 C 0 0 0 0 0 0 -8.3418 4.4446 -0.5912 C 0 0 0 0 0 0 -7.9834 3.6755 0.6786 C 0 0 0 0 0 0 4.6486 4.8077 -1.0539 H 0 0 0 0 0 0 4.2326 5.3181 0.5870 H 0 0 0 0 0 0 5.3352 3.9643 0.3409 H 0 0 0 0 0 0 4.4751 1.7239 -0.3168 H 0 0 0 0 0 0 2.5436 0.1774 -0.3403 H 0 0 0 0 0 0 0.1200 -0.1988 -0.2157 H 0 0 0 0 0 0 -2.8019 -0.3489 -0.0351 H 0 0 0 0 0 0 1.7836 5.0573 0.1910 H 0 0 0 0 0 0 -5.5290 3.3232 0.0357 H 0 0 0 0 0 0 -7.7168 1.5373 0.8573 H 0 0 0 0 0 0 -7.1710 2.0260 -1.9662 H 0 0 0 0 0 0 -8.5629 1.2147 -1.2849 H 0 0 0 0 0 0 -9.8751 3.1363 -1.3463 H 0 0 0 0 0 0 -8.7524 3.6606 -2.5953 H 0 0 0 0 0 0 -9.0909 5.2181 -0.4179 H 0 0 0 0 0 0 -7.4514 4.9270 -0.9972 H 0 0 0 0 0 0 -8.8950 3.4802 1.2458 H 0 0 0 0 0 0 -7.3133 4.2314 1.3361 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 14 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 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 15 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 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 22 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00428334 > -0.159089 > 0.000119119 > 1 > ZINC00428334-212 $$$$ ZINC00428787 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.8343 1.3007 -7.8297 C 0 0 0 0 0 0 -3.0054 2.5928 -7.3313 S 0 0 0 0 0 0 -2.7403 2.9611 -5.6219 C 0 0 0 0 0 0 -3.4476 4.0299 -5.0416 C 0 0 0 0 0 0 -3.2597 4.3493 -3.6825 C 0 0 0 0 0 0 -2.3645 3.6044 -2.8811 C 0 0 0 0 0 0 -1.6597 2.5342 -3.4746 C 0 0 0 0 0 0 -1.8429 2.2114 -4.8341 C 0 0 0 0 0 0 -2.1869 3.9450 -1.4586 C 0 0 0 0 0 0 -1.7864 3.1731 -0.3860 C 0 0 0 0 0 0 -1.8428 3.9989 0.7318 N 0 0 0 0 0 0 -1.6194 3.7848 2.0601 C 0 0 0 0 0 0 -1.7576 4.8448 2.9295 C 0 0 0 0 0 0 -2.1351 6.0984 2.3984 C 0 0 0 0 0 0 -2.3742 6.3203 1.1147 N 0 0 0 0 0 0 -2.2377 5.2781 0.2769 C 0 0 0 0 0 0 -2.4466 5.2464 -1.0345 N 0 0 0 0 0 0 -1.4117 1.8233 -0.2854 N 0 0 0 0 0 0 -0.0702 1.4999 0.1829 C 0 0 0 0 0 0 0.9435 1.4844 -0.9742 C 0 0 0 0 0 0 2.3521 1.1303 -0.4720 C 0 0 0 0 0 0 2.3556 -0.2133 0.2750 C 0 0 0 0 0 0 1.3334 -0.2115 1.4233 C 0 0 0 0 0 0 -0.0729 0.1505 0.9190 C 0 0 0 0 0 0 -0.8082 1.6249 -7.6553 H 0 0 0 0 0 0 -2.0168 0.3806 -7.2744 H 0 0 0 0 0 0 -1.9491 1.0856 -8.8921 H 0 0 0 0 0 0 -4.1356 4.6090 -5.6400 H 0 0 0 0 0 0 -3.8090 5.1742 -3.2516 H 0 0 0 0 0 0 -0.9609 1.9590 -2.8923 H 0 0 0 0 0 0 -1.2867 1.3886 -5.2535 H 0 0 0 0 0 0 -1.3552 2.7749 2.3523 H 0 0 0 0 0 0 -1.5881 4.7197 3.9953 H 0 0 0 0 0 0 -2.2529 6.9514 3.0603 H 0 0 0 0 0 0 -1.6992 1.2569 -1.0748 H 0 0 0 0 0 0 0.2626 2.2638 0.8856 H 0 0 0 0 0 0 0.6426 0.7566 -1.7285 H 0 0 0 0 0 0 0.9685 2.4582 -1.4656 H 0 0 0 0 0 0 2.7125 1.9192 0.1898 H 0 0 0 0 0 0 3.0472 1.0917 -1.3114 H 0 0 0 0 0 0 3.3532 -0.4216 0.6637 H 0 0 0 0 0 0 2.1225 -1.0202 -0.4214 H 0 0 0 0 0 0 1.6424 0.5036 2.1868 H 0 0 0 0 0 0 1.3145 -1.1890 1.9065 H 0 0 0 0 0 0 -0.7654 0.1845 1.7609 H 0 0 0 0 0 0 -0.4340 -0.6366 0.2556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00428787 > 16.428 > 6.88298e-05 > 1 > ZINC00428787-213 $$$$ ZINC00428787 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.8342 1.3611 -7.8674 C 0 0 0 0 0 0 -3.0204 2.6269 -7.3352 S 0 0 0 0 0 0 -2.7539 2.9760 -5.6246 C 0 0 0 0 0 0 -3.5914 3.9112 -4.9896 C 0 0 0 0 0 0 -3.4099 4.2189 -3.6273 C 0 0 0 0 0 0 -2.3848 3.5923 -2.8817 C 0 0 0 0 0 0 -1.5515 2.6522 -3.5253 C 0 0 0 0 0 0 -1.7308 2.3444 -4.8886 C 0 0 0 0 0 0 -2.1918 3.9169 -1.4638 C 0 0 0 0 0 0 -1.7935 3.1539 -0.3704 C 0 0 0 0 0 0 -1.8684 4.0481 0.6854 N 0 0 0 0 0 0 -1.6622 3.7792 2.0189 C 0 0 0 0 0 0 -1.7952 4.8317 2.9014 C 0 0 0 0 0 0 -2.1457 6.0954 2.3718 C 0 0 0 0 0 0 -2.3625 6.3062 1.0754 N 0 0 0 0 0 0 -2.2210 5.2519 0.2692 C 0 0 0 0 0 0 -1.4232 1.8118 -0.2243 N 0 0 0 0 0 0 -0.0736 1.4880 0.2268 C 0 0 0 0 0 0 0.9280 1.4738 -0.9415 C 0 0 0 0 0 0 2.3407 1.1103 -0.4577 C 0 0 0 0 0 0 2.3474 -0.2347 0.2856 C 0 0 0 0 0 0 1.3396 -0.2327 1.4458 C 0 0 0 0 0 0 -0.0706 0.1350 0.9578 C 0 0 0 0 0 0 -0.8105 1.7165 -7.7492 H 0 0 0 0 0 0 -1.9628 0.4447 -7.2912 H 0 0 0 0 0 0 -1.9919 1.1251 -8.9201 H 0 0 0 0 0 0 -4.3797 4.3892 -5.5546 H 0 0 0 0 0 0 -4.0822 4.9275 -3.1672 H 0 0 0 0 0 0 -0.7593 2.1618 -2.9839 H 0 0 0 0 0 0 -1.0758 1.6247 -5.3549 H 0 0 0 0 0 0 -1.4271 2.7493 2.2748 H 0 0 0 0 0 0 -1.6448 4.6956 3.9717 H 0 0 0 0 0 0 -2.2630 6.9532 3.0306 H 0 0 0 0 0 0 -1.7157 1.2003 -0.9827 H 0 0 0 0 0 0 0.2732 2.2464 0.9284 H 0 0 0 0 0 0 0.6171 0.7501 -1.6967 H 0 0 0 0 0 0 0.9612 2.4485 -1.4294 H 0 0 0 0 0 0 2.7195 1.8937 0.2002 H 0 0 0 0 0 0 3.0252 1.0663 -1.3061 H 0 0 0 0 0 0 3.3491 -0.4488 0.6617 H 0 0 0 0 0 0 2.1050 -1.0402 -0.4096 H 0 0 0 0 0 0 1.6632 0.4744 2.2106 H 0 0 0 0 0 0 1.3239 -1.2138 1.9227 H 0 0 0 0 0 0 -0.7534 0.1578 1.8079 H 0 0 0 0 0 0 -0.4352 -0.6513 0.2944 H 0 0 0 0 0 0 -2.4241 5.2301 -1.0372 N 0 3 0 0 0 0 -2.6942 6.0162 -1.6113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 46 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC00428787 > 28.2737 > 0.000118963 > 1 > ZINC00428787-214 $$$$ ZINC00429170 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.0754 3.6449 0.0975 C 0 0 0 0 0 0 -1.1952 2.7970 0.0176 C 0 0 0 0 0 0 -1.0139 1.4085 -0.1111 C 0 0 0 0 0 0 0.2853 0.8686 -0.1599 C 0 0 0 0 0 0 1.4266 1.6937 -0.0822 C 0 0 0 0 0 0 1.2264 3.1027 0.0485 C 0 0 0 0 0 0 2.3461 3.9606 0.1293 C 0 0 0 0 0 0 3.6249 3.3797 0.0766 C 0 0 0 0 0 0 4.9023 3.9820 0.1339 C 0 0 0 0 0 0 5.7345 2.8882 0.0331 C 0 0 0 0 0 0 5.0431 1.6854 -0.0793 O 0 0 0 0 0 0 3.6978 1.9929 -0.0521 C 0 0 0 0 0 0 2.6568 1.1247 -0.1337 N 0 0 0 0 0 0 7.2062 2.8443 0.0304 C 0 0 0 0 0 0 7.8720 3.8730 0.1285 O 0 0 0 0 0 0 7.7419 1.6235 -0.0877 N 0 0 0 0 0 0 9.1669 1.3132 -0.1098 C 0 0 0 0 0 0 9.6793 1.3326 -1.5667 C 0 0 0 0 0 0 11.2136 1.3434 -1.6676 C 0 0 0 0 0 0 11.8897 -0.0390 -1.6674 C 0 0 0 0 0 0 11.3168 -1.0825 -0.6924 C 0 0 0 0 0 0 10.8368 -0.5263 0.6581 C 0 0 0 0 0 0 9.3813 -0.0294 0.6146 C 0 0 0 0 0 0 -2.3872 0.3691 -0.2090 Cl 0 0 0 0 0 0 -0.2225 4.7107 0.1963 H 0 0 0 0 0 0 -2.1940 3.2078 0.0548 H 0 0 0 0 0 0 0.4114 -0.1993 -0.2590 H 0 0 0 0 0 0 2.2300 5.0297 0.2285 H 0 0 0 0 0 0 5.1234 5.0346 0.2319 H 0 0 0 0 0 0 7.0852 0.8608 -0.1648 H 0 0 0 0 0 0 9.6949 2.0853 0.4549 H 0 0 0 0 0 0 9.2573 0.5115 -2.1476 H 0 0 0 0 0 0 9.3200 2.2475 -2.0409 H 0 0 0 0 0 0 11.6258 1.9554 -0.8641 H 0 0 0 0 0 0 11.5020 1.8548 -2.5869 H 0 0 0 0 0 0 12.9497 0.1048 -1.4528 H 0 0 0 0 0 0 11.8534 -0.4571 -2.6744 H 0 0 0 0 0 0 12.0876 -1.8337 -0.5144 H 0 0 0 0 0 0 10.5006 -1.6229 -1.1739 H 0 0 0 0 0 0 11.5091 0.2488 1.0284 H 0 0 0 0 0 0 10.8864 -1.3342 1.3893 H 0 0 0 0 0 0 9.0325 0.0798 1.6429 H 0 0 0 0 0 0 8.7503 -0.8013 0.1717 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 13 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 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 23 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00429170 > -6.54739 > 7.15344e-05 > 1 > ZINC00429170-215 $$$$ ZINC00439499 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.5464 6.8813 0.6134 C 0 0 0 0 0 0 4.5067 5.8001 0.4037 C 0 0 0 0 0 0 3.4596 5.9915 -0.5195 C 0 0 0 0 0 0 2.4929 4.9857 -0.7122 C 0 0 0 0 0 0 2.5636 3.7754 0.0100 C 0 0 0 0 0 0 3.6087 3.5940 0.9435 C 0 0 0 0 0 0 4.5760 4.5988 1.1369 C 0 0 0 0 0 0 1.6060 2.8467 -0.1901 N 0 0 0 0 0 0 1.5696 1.4717 -0.2481 C 0 0 0 0 0 0 0.4031 0.9933 -0.6205 N 0 0 0 0 0 0 0.3837 -0.3315 -0.6746 C 0 0 0 0 0 0 1.3917 -1.1442 -0.4121 N 0 0 0 0 0 0 2.4952 -0.5069 -0.0560 C 0 0 0 0 0 0 2.6620 0.8010 0.0493 N 0 0 0 0 0 0 3.8643 -1.4888 0.3113 Cl 0 0 0 0 0 0 -0.8244 -0.9301 -1.0593 N 0 0 0 0 0 0 -1.9956 -0.1600 -1.5050 C 0 0 0 0 0 0 -3.3118 -0.6959 -0.9145 C 0 0 0 0 0 0 -3.4968 -2.1893 -1.2165 C 0 0 0 0 0 0 -2.2643 -2.9461 -0.7029 C 0 0 0 0 0 0 -0.9642 -2.3753 -1.2966 C 0 0 0 0 0 0 -4.7981 -2.7385 -0.6135 C 0 0 0 0 0 0 5.2321 7.5561 1.4098 H 0 0 0 0 0 0 6.5081 6.4476 0.8896 H 0 0 0 0 0 0 5.6908 7.4654 -0.2959 H 0 0 0 0 0 0 3.3921 6.9098 -1.0844 H 0 0 0 0 0 0 1.7007 5.1541 -1.4269 H 0 0 0 0 0 0 3.6792 2.6846 1.5219 H 0 0 0 0 0 0 5.3692 4.4398 1.8527 H 0 0 0 0 0 0 0.7389 3.2266 -0.5298 H 0 0 0 0 0 0 -1.9162 0.8956 -1.2461 H 0 0 0 0 0 0 -2.0331 -0.1984 -2.5940 H 0 0 0 0 0 0 -4.1497 -0.1249 -1.3164 H 0 0 0 0 0 0 -3.3164 -0.5300 0.1640 H 0 0 0 0 0 0 -3.5484 -2.3152 -2.2991 H 0 0 0 0 0 0 -2.3430 -4.0051 -0.9517 H 0 0 0 0 0 0 -2.2181 -2.8892 0.3858 H 0 0 0 0 0 0 -0.9398 -2.5468 -2.3731 H 0 0 0 0 0 0 -0.1294 -2.9429 -0.8857 H 0 0 0 0 0 0 -4.8064 -2.6402 0.4726 H 0 0 0 0 0 0 -5.6670 -2.2061 -1.0017 H 0 0 0 0 0 0 -4.9272 -3.7946 -0.8523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00439499 > -188.312 > 0.000113631 > 1 > ZINC00439499-216 $$$$ ZINC00441229 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 7.3490 -0.4756 -0.2725 C 0 0 0 0 0 0 6.0715 -1.1413 -0.0283 N 0 0 0 0 0 0 6.1764 -2.5810 0.1974 C 0 0 0 0 0 0 4.8855 -0.4778 -0.0132 C 0 0 0 0 0 0 4.8411 0.9335 0.0663 C 0 0 0 0 0 0 3.6118 1.6216 0.0826 C 0 0 0 0 0 0 2.3827 0.9227 0.0190 C 0 0 0 0 0 0 2.4287 -0.4895 -0.0610 C 0 0 0 0 0 0 3.6581 -1.1774 -0.0763 C 0 0 0 0 0 0 1.0846 1.6478 0.0357 C 0 0 0 0 0 0 -0.0250 0.9065 -0.0238 N 0 0 0 0 0 0 -3.1152 1.2460 -0.1054 H 0 0 0 0 0 0 -1.2333 1.4910 -0.0113 C 0 0 0 0 0 0 -2.3429 0.7069 -0.0835 O 0 0 0 0 0 0 -1.3490 2.8964 0.0683 C 0 0 0 0 0 0 -2.4743 3.8185 0.1055 C 0 0 0 0 0 0 -2.0354 5.1225 0.1720 C 0 0 0 0 0 0 -0.3051 5.3065 0.1960 S 0 0 0 0 0 0 -0.0925 3.5676 0.1198 C 0 0 0 0 0 0 1.1342 2.9807 0.1067 N 0 0 0 0 0 0 -2.9301 6.3185 0.2179 C 0 0 0 0 0 0 -4.3643 5.9797 -0.2224 C 0 0 0 0 0 0 -4.8486 4.6628 0.4123 C 0 0 0 0 0 0 -3.9399 3.4690 0.0553 C 0 0 0 0 0 0 7.6731 0.0653 0.6174 H 0 0 0 0 0 0 8.1350 -1.1822 -0.5417 H 0 0 0 0 0 0 7.2645 0.2346 -1.0962 H 0 0 0 0 0 0 5.5430 -2.8897 1.0303 H 0 0 0 0 0 0 5.8668 -3.1299 -0.6928 H 0 0 0 0 0 0 7.1946 -2.8848 0.4431 H 0 0 0 0 0 0 5.7477 1.5152 0.1268 H 0 0 0 0 0 0 3.6235 2.6995 0.1471 H 0 0 0 0 0 0 1.5141 -1.0617 -0.1137 H 0 0 0 0 0 0 3.6345 -2.2536 -0.1481 H 0 0 0 0 0 0 -2.9459 6.7054 1.2375 H 0 0 0 0 0 0 -2.5274 7.1166 -0.4070 H 0 0 0 0 0 0 -5.0379 6.8014 0.0228 H 0 0 0 0 0 0 -4.3890 5.8729 -1.3077 H 0 0 0 0 0 0 -4.8558 4.7895 1.4960 H 0 0 0 0 0 0 -5.8790 4.4505 0.1246 H 0 0 0 0 0 0 -4.1673 2.6435 0.7306 H 0 0 0 0 0 0 -4.1928 3.1267 -0.9493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 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 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 2 0 0 0 16 24 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 19 20 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00441229 > -31.2738 > 4.55779e-05 > 1 > ZINC00441229-217 $$$$ ZINC00441229 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 7.3735 -0.4537 0.0940 C 0 0 0 0 0 0 6.0967 -1.1452 -0.0669 N 0 0 0 0 0 0 6.2166 -2.5855 -0.2823 C 0 0 0 0 0 0 4.8982 -0.5067 -0.0135 C 0 0 0 0 0 0 4.7973 0.8076 0.5034 C 0 0 0 0 0 0 3.5564 1.4724 0.5588 C 0 0 0 0 0 0 2.3876 0.8343 0.0951 C 0 0 0 0 0 0 2.4739 -0.4763 -0.4167 C 0 0 0 0 0 0 3.7163 -1.1379 -0.4707 C 0 0 0 0 0 0 1.0755 1.5408 0.1437 C 0 0 0 0 0 0 -0.0106 0.8639 0.4119 N 0 0 0 0 0 0 1.8726 3.4046 -0.3984 H 0 0 0 0 0 0 -1.2686 1.4920 0.4524 C 0 0 0 0 0 0 -2.3019 0.8724 0.7003 O 0 0 0 0 0 0 -1.3272 2.9712 0.1747 C 0 0 0 0 0 0 -2.4451 3.8678 0.1482 C 0 0 0 0 0 0 -2.0620 5.1521 -0.1690 C 0 0 0 0 0 0 -0.3403 5.2887 -0.4403 S 0 0 0 0 0 0 -0.1517 3.5949 -0.1123 C 0 0 0 0 0 0 1.0392 2.9022 -0.1333 N 0 0 0 0 0 0 -2.9812 6.3228 -0.2870 C 0 0 0 0 0 0 -4.4494 5.8798 -0.4132 C 0 0 0 0 0 0 -4.7865 4.7521 0.5822 C 0 0 0 0 0 0 -3.8878 3.5105 0.3972 C 0 0 0 0 0 0 7.5572 -0.2324 1.1462 H 0 0 0 0 0 0 8.2102 -1.0476 -0.2758 H 0 0 0 0 0 0 7.3796 0.4845 -0.4624 H 0 0 0 0 0 0 5.4826 -3.1290 0.3144 H 0 0 0 0 0 0 6.0546 -2.8289 -1.3331 H 0 0 0 0 0 0 7.1995 -2.9626 0.0028 H 0 0 0 0 0 0 5.6671 1.3224 0.8807 H 0 0 0 0 0 0 3.5087 2.4669 0.9763 H 0 0 0 0 0 0 1.5854 -0.9779 -0.7726 H 0 0 0 0 0 0 3.7408 -2.1362 -0.8791 H 0 0 0 0 0 0 -2.8659 6.9499 0.5977 H 0 0 0 0 0 0 -2.7015 6.9398 -1.1416 H 0 0 0 0 0 0 -5.1142 6.7331 -0.2748 H 0 0 0 0 0 0 -4.6256 5.5125 -1.4252 H 0 0 0 0 0 0 -4.6470 5.1376 1.5931 H 0 0 0 0 0 0 -5.8367 4.4686 0.5066 H 0 0 0 0 0 0 -3.9813 2.8686 1.2737 H 0 0 0 0 0 0 -4.2587 2.9252 -0.4449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 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 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 2 0 0 0 16 24 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 19 20 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00441229 > 0.995377 > 7.09228e-05 > 1 > ZINC00441229-218 $$$$ ZINC00441229 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 7.3490 -0.4756 -0.2725 C 0 0 0 0 0 0 6.0715 -1.1413 -0.0283 N 0 0 0 0 0 0 6.1764 -2.5810 0.1974 C 0 0 0 0 0 0 4.8855 -0.4778 -0.0132 C 0 0 0 0 0 0 4.8411 0.9335 0.0663 C 0 0 0 0 0 0 3.6118 1.6216 0.0826 C 0 0 0 0 0 0 2.3827 0.9227 0.0190 C 0 0 0 0 0 0 2.4287 -0.4895 -0.0610 C 0 0 0 0 0 0 3.6581 -1.1774 -0.0763 C 0 0 0 0 0 0 1.0846 1.6478 0.0357 C 0 0 0 0 0 0 -0.0250 0.9065 -0.0238 N 0 0 0 0 0 0 -3.1152 1.2460 -0.1054 H 0 0 0 0 0 0 -1.2333 1.4910 -0.0113 C 0 0 0 0 0 0 -2.3429 0.7069 -0.0835 O 0 0 0 0 0 0 -1.3490 2.8964 0.0683 C 0 0 0 0 0 0 -2.4743 3.8185 0.1055 C 0 0 0 0 0 0 -2.0354 5.1225 0.1720 C 0 0 0 0 0 0 -0.3051 5.3065 0.1960 S 0 0 0 0 0 0 -0.0925 3.5676 0.1198 C 0 0 0 0 0 0 1.1342 2.9807 0.1067 N 0 0 0 0 0 0 -2.9301 6.3185 0.2179 C 0 0 0 0 0 0 -4.3643 5.9797 -0.2224 C 0 0 0 0 0 0 -4.8486 4.6628 0.4123 C 0 0 0 0 0 0 -3.9399 3.4690 0.0553 C 0 0 0 0 0 0 7.6731 0.0653 0.6174 H 0 0 0 0 0 0 8.1350 -1.1822 -0.5417 H 0 0 0 0 0 0 7.2645 0.2346 -1.0962 H 0 0 0 0 0 0 5.5430 -2.8897 1.0303 H 0 0 0 0 0 0 5.8668 -3.1299 -0.6928 H 0 0 0 0 0 0 7.1946 -2.8848 0.4431 H 0 0 0 0 0 0 5.7477 1.5152 0.1268 H 0 0 0 0 0 0 3.6235 2.6995 0.1471 H 0 0 0 0 0 0 1.5141 -1.0617 -0.1137 H 0 0 0 0 0 0 3.6345 -2.2536 -0.1481 H 0 0 0 0 0 0 -2.9459 6.7054 1.2375 H 0 0 0 0 0 0 -2.5274 7.1166 -0.4070 H 0 0 0 0 0 0 -5.0379 6.8014 0.0228 H 0 0 0 0 0 0 -4.3890 5.8729 -1.3077 H 0 0 0 0 0 0 -4.8558 4.7895 1.4960 H 0 0 0 0 0 0 -5.8790 4.4505 0.1246 H 0 0 0 0 0 0 -4.1673 2.6435 0.7306 H 0 0 0 0 0 0 -4.1928 3.1267 -0.9493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 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 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 2 0 0 0 16 24 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 19 20 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00441229 > -31.2738 > 4.55779e-05 > 1 > ZINC00441229-219 $$$$ ZINC00442463 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.4414 -3.0767 -2.1456 C 0 0 0 0 0 0 0.7667 -2.2830 -1.0140 C 0 0 1 0 0 0 1.5825 -2.4228 0.2924 C 0 0 0 0 0 0 0.9066 -1.6229 1.4227 C 0 0 0 0 0 0 0.8342 -0.1336 1.0327 C 0 0 0 0 0 0 0.0075 0.0329 -0.2637 C 0 0 1 0 0 0 0.6802 -0.7848 -1.3921 C 0 0 0 0 0 0 -1.4151 -0.5260 -0.0211 C 0 0 0 0 0 0 -1.3671 -2.0253 0.3752 C 0 0 0 0 0 0 -0.5167 -2.1632 1.6648 C 0 0 0 0 0 0 -0.6643 -2.8167 -0.7681 C 0 0 0 0 0 0 -2.8066 -2.5171 0.6620 C 0 0 0 0 0 0 -3.4532 -1.9787 1.5585 O 0 0 0 0 0 0 -3.2741 -3.5325 -0.0866 N 0 0 0 0 0 0 -4.5387 -4.1802 -0.0517 C 0 0 0 0 0 0 -4.6300 -5.4505 -0.6610 C 0 0 0 0 0 0 -5.8541 -6.1470 -0.6823 C 0 0 0 0 0 0 -7.0010 -5.5755 -0.1017 C 0 0 0 0 0 0 -6.9238 -4.3049 0.4970 C 0 0 0 0 0 0 -5.7009 -3.6062 0.5198 C 0 0 0 0 0 0 -8.4990 -6.4290 -0.1301 Cl 0 0 0 0 0 0 -0.0671 1.5180 -0.6565 C 0 0 0 0 0 0 0.8843 -2.9920 -3.0792 H 0 0 0 0 0 0 2.4526 -2.7144 -2.3346 H 0 0 0 0 0 0 1.5148 -4.1368 -1.9004 H 0 0 0 0 0 0 2.6021 -2.0638 0.1441 H 0 0 0 0 0 0 1.6685 -3.4718 0.5796 H 0 0 0 0 0 0 1.4912 -1.7267 2.3377 H 0 0 0 0 0 0 1.8408 0.2645 0.8965 H 0 0 0 0 0 0 0.3870 0.4413 1.8452 H 0 0 0 0 0 0 0.1219 -0.6652 -2.3220 H 0 0 0 0 0 0 1.6795 -0.3928 -1.5886 H 0 0 0 0 0 0 -1.9088 0.0533 0.7620 H 0 0 0 0 0 0 -2.0259 -0.3973 -0.9162 H 0 0 0 0 0 0 -0.4724 -3.2063 1.9814 H 0 0 0 0 0 0 -0.9801 -1.6183 2.4897 H 0 0 0 0 0 0 -0.6130 -3.8778 -0.5175 H 0 0 0 0 0 0 -1.2400 -2.7375 -1.6920 H 0 0 0 0 0 0 -2.6016 -3.9104 -0.7331 H 0 0 0 0 0 0 -3.7616 -5.9078 -1.1118 H 0 0 0 0 0 0 -5.9163 -7.1213 -1.1442 H 0 0 0 0 0 0 -7.8049 -3.8628 0.9380 H 0 0 0 0 0 0 -5.6826 -2.6278 0.9761 H 0 0 0 0 0 0 0.9260 1.9336 -0.8303 H 0 0 0 0 0 0 -0.6470 1.6596 -1.5691 H 0 0 0 0 0 0 -0.5387 2.1122 0.1270 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 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 M END > ZINC00442463 > 2_R_11_7_3_1 > 6_S_8_7_5_22 > 27.1708 > 0.000110118 > 1 > 2_R_11_7_3_1 > 6_S_8_7_5_22 > 2_R_11_7_3_1 > 6_S_8_7_5_22 > ZINC00442463-220 $$$$ ZINC00452175 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.8988 -9.4192 1.5054 C 0 0 0 0 0 0 2.8394 -8.3870 0.9186 C 0 0 0 0 0 0 4.2002 -8.6940 0.7245 C 0 0 0 0 0 0 5.0698 -7.7308 0.1796 C 0 0 0 0 0 0 4.5882 -6.4547 -0.1811 C 0 0 0 0 0 0 3.2178 -6.1475 -0.0024 C 0 0 0 0 0 0 2.3547 -7.1120 0.5663 C 0 0 0 0 0 0 2.7545 -4.8365 -0.3007 N 0 0 0 0 0 0 1.7136 -4.4596 -1.0961 C 0 0 0 0 0 0 0.8145 -5.5112 -2.0449 S 0 0 0 0 0 0 1.5954 -3.1051 -0.9978 N 0 0 0 0 0 0 0.7135 -2.2328 -1.5323 C 0 0 0 0 0 0 -0.2899 -2.4953 -2.1917 O 0 0 0 0 0 0 1.0032 -0.8047 -1.1635 C 0 0 0 0 0 0 -0.0612 0.0739 -0.8708 C 0 0 0 0 0 0 0.1943 1.4162 -0.5300 C 0 0 0 0 0 0 1.5114 1.9130 -0.4886 C 0 0 0 0 0 0 2.5805 1.0377 -0.8023 C 0 0 0 0 0 0 2.3273 -0.3070 -1.1407 C 0 0 0 0 0 0 1.6670 3.2378 -0.1460 O 0 0 0 0 0 0 2.9792 3.7803 -0.1372 C 0 0 0 0 0 0 5.5476 -5.4381 -0.7744 C 0 0 0 0 0 0 1.8044 -9.2755 2.5818 H 0 0 0 0 0 0 0.9076 -9.3349 1.0583 H 0 0 0 0 0 0 2.2629 -10.4306 1.3230 H 0 0 0 0 0 0 4.5830 -9.6687 0.9918 H 0 0 0 0 0 0 6.1107 -7.9823 0.0374 H 0 0 0 0 0 0 1.3120 -6.8764 0.7258 H 0 0 0 0 0 0 3.3389 -4.1127 0.0798 H 0 0 0 0 0 0 2.2563 -2.6386 -0.4056 H 0 0 0 0 0 0 -1.0815 -0.2837 -0.9069 H 0 0 0 0 0 0 -0.6303 2.0768 -0.3032 H 0 0 0 0 0 0 3.6046 1.3784 -0.7986 H 0 0 0 0 0 0 3.1606 -0.9429 -1.4020 H 0 0 0 0 0 0 2.9305 4.8339 0.1376 H 0 0 0 0 0 0 3.6133 3.2781 0.5946 H 0 0 0 0 0 0 3.4430 3.7181 -1.1225 H 0 0 0 0 0 0 5.6791 -4.5951 -0.0965 H 0 0 0 0 0 0 6.5277 -5.8786 -0.9592 H 0 0 0 0 0 0 5.1664 -5.0679 -1.7269 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 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 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 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00452175 > 18.8572 > 9.19815e-05 > 1 > ZINC00452175-221 $$$$ ZINC00452522 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.6834 4.4812 1.5323 C 0 0 0 0 0 0 0.3338 3.5948 0.3469 C 0 0 0 0 0 0 -1.0215 3.3596 0.0459 C 0 0 0 0 0 0 -1.3448 2.5627 -1.0613 C 0 0 0 0 0 0 -0.2971 2.0359 -1.8293 C 0 0 0 0 0 0 1.0009 2.2614 -1.5523 N 0 0 0 0 0 0 1.3253 2.9799 -0.4602 C 0 0 0 0 0 0 2.6970 3.2290 -0.2110 N 0 0 0 0 0 0 3.5050 2.6278 0.7077 C 0 0 0 0 0 0 2.9739 1.5303 1.8625 S 0 0 0 0 0 0 4.7730 3.0927 0.5104 N 0 0 0 0 0 0 5.9487 2.8010 1.1078 C 0 0 0 0 0 0 6.1590 1.9401 1.9596 O 0 0 0 0 0 0 7.0968 3.6002 0.5599 C 0 0 0 0 0 0 6.9506 4.9721 0.2490 C 0 0 0 0 0 0 8.0398 5.7046 -0.2597 C 0 0 0 0 0 0 9.2900 5.0826 -0.4552 C 0 0 0 0 0 0 9.4500 3.7155 -0.1277 C 0 0 0 0 0 0 8.3550 2.9868 0.3826 C 0 0 0 0 0 0 10.7860 3.0178 -0.3102 C 0 0 0 0 0 0 10.4494 5.8955 -1.0028 C 0 0 0 0 0 0 1.5220 5.1386 1.3036 H 0 0 0 0 0 0 -0.1608 5.1106 1.8148 H 0 0 0 0 0 0 0.9481 3.8707 2.3960 H 0 0 0 0 0 0 -1.8065 3.7893 0.6511 H 0 0 0 0 0 0 -2.3732 2.3602 -1.3206 H 0 0 0 0 0 0 -0.5051 1.4284 -2.6977 H 0 0 0 0 0 0 3.1362 3.7467 -0.9508 H 0 0 0 0 0 0 4.8979 3.7756 -0.2138 H 0 0 0 0 0 0 6.0125 5.4818 0.4140 H 0 0 0 0 0 0 7.9133 6.7528 -0.4907 H 0 0 0 0 0 0 8.4734 1.9431 0.6423 H 0 0 0 0 0 0 11.0925 3.0450 -1.3559 H 0 0 0 0 0 0 11.5553 3.5029 0.2909 H 0 0 0 0 0 0 10.7349 1.9724 -0.0043 H 0 0 0 0 0 0 10.8162 5.4601 -1.9325 H 0 0 0 0 0 0 10.1541 6.9243 -1.2097 H 0 0 0 0 0 0 11.2692 5.9215 -0.2846 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 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 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 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 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00452522 > -15.8296 > 6.51355e-05 > 1 > ZINC00452522-222 $$$$ ZINC00452575 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.5474 -10.1339 0.5385 C 0 0 0 0 0 0 3.9410 -8.7543 0.3556 C 0 0 0 0 0 0 3.7642 -7.9209 1.4796 C 0 0 0 0 0 0 3.1970 -6.6410 1.3368 C 0 0 0 0 0 0 2.7848 -6.1855 0.0690 C 0 0 0 0 0 0 2.9843 -7.0090 -1.0618 C 0 0 0 0 0 0 3.5500 -8.2940 -0.9242 C 0 0 0 0 0 0 3.7253 -9.1640 -2.1562 C 0 0 0 0 0 0 2.2746 -4.8630 -0.0390 N 0 0 0 0 0 0 1.1414 -4.4277 -0.6595 C 0 0 0 0 0 0 -0.0307 -5.4303 -1.3196 S 0 0 0 0 0 0 1.1599 -3.0653 -0.6259 N 0 0 0 0 0 0 0.2561 -2.1383 -1.0104 C 0 0 0 0 0 0 -0.9004 -2.3324 -1.3784 O 0 0 0 0 0 0 0.7557 -0.7296 -0.8512 C 0 0 0 0 0 0 -0.1203 0.2785 -0.3962 C 0 0 0 0 0 0 0.3321 1.6039 -0.2481 C 0 0 0 0 0 0 1.6592 1.9538 -0.5638 C 0 0 0 0 0 0 2.5349 0.9471 -1.0404 C 0 0 0 0 0 0 2.0851 -0.3807 -1.1865 C 0 0 0 0 0 0 2.0142 3.2730 -0.3887 O 0 0 0 0 0 0 3.3320 3.6669 -0.7418 C 0 0 0 0 0 0 5.4617 -10.2307 -0.0472 H 0 0 0 0 0 0 4.7969 -10.3253 1.5823 H 0 0 0 0 0 0 3.8455 -10.9036 0.2168 H 0 0 0 0 0 0 4.0606 -8.2607 2.4613 H 0 0 0 0 0 0 3.0696 -6.0208 2.2117 H 0 0 0 0 0 0 2.6935 -6.6562 -2.0409 H 0 0 0 0 0 0 4.7774 -9.4039 -2.3096 H 0 0 0 0 0 0 3.1676 -10.0944 -2.0477 H 0 0 0 0 0 0 3.3613 -8.6624 -3.0533 H 0 0 0 0 0 0 2.7851 -4.1915 0.5089 H 0 0 0 0 0 0 1.9921 -2.6380 -0.2648 H 0 0 0 0 0 0 -1.1469 0.0343 -0.1582 H 0 0 0 0 0 0 -0.3483 2.3651 0.1060 H 0 0 0 0 0 0 3.5558 1.1717 -1.3093 H 0 0 0 0 0 0 2.7682 -1.1206 -1.5782 H 0 0 0 0 0 0 3.5317 3.4885 -1.7993 H 0 0 0 0 0 0 3.4482 4.7354 -0.5607 H 0 0 0 0 0 0 4.0783 3.1477 -0.1391 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 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00452575 > 19.3118 > 4.6966e-05 > 1 > ZINC00452575-223 $$$$ ZINC00452847 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.2785 12.5607 -1.6031 C 0 0 0 0 0 0 1.2874 11.5890 -1.0265 C 0 0 0 0 0 0 2.6447 11.9509 -0.9234 C 0 0 0 0 0 0 3.5778 11.0437 -0.3876 C 0 0 0 0 0 0 3.1641 9.7695 0.0548 C 0 0 0 0 0 0 1.7981 9.4078 -0.0324 C 0 0 0 0 0 0 0.8701 10.3153 -0.5924 C 0 0 0 0 0 0 1.4004 8.0965 0.3483 N 0 0 0 0 0 0 0.4192 7.7204 1.2166 C 0 0 0 0 0 0 -0.4648 8.7823 2.1681 S 0 0 0 0 0 0 0.3463 6.3596 1.1840 N 0 0 0 0 0 0 -0.4724 5.4822 1.8037 C 0 0 0 0 0 0 -1.4475 5.7391 2.5062 O 0 0 0 0 0 0 -0.1466 4.0520 1.4836 C 0 0 0 0 0 0 1.1930 3.6021 1.4262 C 0 0 0 0 0 0 1.4725 2.2539 1.1331 C 0 0 0 0 0 0 0.4211 1.3459 0.9039 C 0 0 0 0 0 0 -0.9263 1.7775 0.9763 C 0 0 0 0 0 0 -1.1927 3.1285 1.2721 C 0 0 0 0 0 0 -2.0151 0.9590 0.7741 O 0 0 0 0 0 0 -1.7822 -0.4186 0.5209 C 0 0 0 0 0 0 4.1914 8.8142 0.6362 C 0 0 0 0 0 0 0.1298 12.3649 -2.6650 H 0 0 0 0 0 0 -0.6826 12.4630 -1.0968 H 0 0 0 0 0 0 0.6149 13.5912 -1.4860 H 0 0 0 0 0 0 2.9760 12.9250 -1.2540 H 0 0 0 0 0 0 4.6150 11.3368 -0.3157 H 0 0 0 0 0 0 -0.1705 10.0371 -0.6821 H 0 0 0 0 0 0 1.9892 7.3766 -0.0327 H 0 0 0 0 0 0 0.9915 5.8896 0.5775 H 0 0 0 0 0 0 2.0137 4.2762 1.6260 H 0 0 0 0 0 0 2.4959 1.9092 1.0925 H 0 0 0 0 0 0 0.6739 0.3202 0.6833 H 0 0 0 0 0 0 -2.2202 3.4606 1.3365 H 0 0 0 0 0 0 -2.7381 -0.9293 0.4053 H 0 0 0 0 0 0 -1.2174 -0.5644 -0.4008 H 0 0 0 0 0 0 -1.2536 -0.8926 1.3490 H 0 0 0 0 0 0 4.3159 7.9462 -0.0109 H 0 0 0 0 0 0 5.1634 9.2958 0.7456 H 0 0 0 0 0 0 3.8772 8.4748 1.6239 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 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 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 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 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00452847 > 13.6684 > 5.92743e-05 > 1 > ZINC00452847-224 $$$$ ZINC00452954 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.9506 0.7850 0.5664 C 0 0 0 0 0 0 -0.8390 1.7872 0.7995 C 0 0 0 0 0 0 0.5079 1.3968 0.6606 C 0 0 0 0 0 0 1.5392 2.3250 0.8969 C 0 0 0 0 0 0 1.2279 3.6489 1.2637 C 0 0 0 0 0 0 -0.1223 4.0563 1.3883 C 0 0 0 0 0 0 -1.1492 3.1120 1.1697 C 0 0 0 0 0 0 -0.4760 5.4616 1.7858 C 0 0 0 0 0 0 -1.4411 5.6600 2.5209 O 0 0 0 0 0 0 0.3116 6.3886 1.1989 N 0 0 0 0 0 0 0.3486 7.7480 1.2916 C 0 0 0 0 0 0 -0.5646 8.7445 2.2854 S 0 0 0 0 0 0 1.3206 8.1874 0.4431 N 0 0 0 0 0 0 1.6860 9.5243 0.1245 C 0 0 0 0 0 0 0.7394 10.4300 -0.4052 C 0 0 0 0 0 0 1.1286 11.7289 -0.7801 C 0 0 0 0 0 0 2.4725 12.1288 -0.6478 C 0 0 0 0 0 0 3.4240 11.2228 -0.1381 C 0 0 0 0 0 0 3.0402 9.9195 0.2428 C 0 0 0 0 0 0 4.0871 8.9679 0.7948 C 0 0 0 0 0 0 2.8913 13.5295 -1.0435 C 0 0 0 0 0 0 -2.2081 0.2859 1.5009 H 0 0 0 0 0 0 -2.8450 1.2774 0.1832 H 0 0 0 0 0 0 -1.6488 0.0268 -0.1567 H 0 0 0 0 0 0 0.7549 0.3812 0.3853 H 0 0 0 0 0 0 2.5705 2.0148 0.8065 H 0 0 0 0 0 0 2.0355 4.3368 1.4676 H 0 0 0 0 0 0 -2.1819 3.4123 1.2890 H 0 0 0 0 0 0 0.9611 5.9628 0.5647 H 0 0 0 0 0 0 1.9298 7.5003 0.0344 H 0 0 0 0 0 0 -0.2941 10.1356 -0.5190 H 0 0 0 0 0 0 0.3888 12.4143 -1.1675 H 0 0 0 0 0 0 4.4536 11.5341 -0.0358 H 0 0 0 0 0 0 4.2421 8.1324 0.1126 H 0 0 0 0 0 0 5.0445 9.4700 0.9366 H 0 0 0 0 0 0 3.7716 8.5777 1.7632 H 0 0 0 0 0 0 2.8244 14.1974 -0.1843 H 0 0 0 0 0 0 3.9183 13.5409 -1.4092 H 0 0 0 0 0 0 2.2490 13.9207 -1.8330 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 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 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00452954 > 14.0948 > 0.000114157 > 1 > ZINC00452954-225 $$$$ ZINC00453856 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.7180 4.3359 1.6256 C 0 0 0 0 0 0 0.3818 3.6056 0.3345 C 0 0 0 0 0 0 -0.9699 3.4261 -0.0168 C 0 0 0 0 0 0 -1.2804 2.7747 -1.2189 C 0 0 0 0 0 0 -0.2238 2.3326 -2.0270 C 0 0 0 0 0 0 1.0710 2.5061 -1.7016 N 0 0 0 0 0 0 1.3820 3.0815 -0.5242 C 0 0 0 0 0 0 2.7512 3.2807 -0.2224 N 0 0 0 0 0 0 3.5354 2.5612 0.6294 C 0 0 0 0 0 0 2.9709 1.3385 1.6324 S 0 0 0 0 0 0 4.8121 3.0295 0.5118 N 0 0 0 0 0 0 5.9730 2.6512 1.0893 C 0 0 0 0 0 0 6.1577 1.6903 1.8331 O 0 0 0 0 0 0 7.1412 3.4947 0.6634 C 0 0 0 0 0 0 7.0166 4.8964 0.5134 C 0 0 0 0 0 0 8.1247 5.6713 0.1186 C 0 0 0 0 0 0 9.3740 5.0605 -0.1217 C 0 0 0 0 0 0 9.5047 3.6661 0.0462 C 0 0 0 0 0 0 8.3976 2.8907 0.4419 C 0 0 0 0 0 0 10.5766 5.8930 -0.5453 C 0 0 0 0 0 0 10.3374 6.5809 -1.8977 C 0 0 0 0 0 0 10.9739 6.9011 0.5432 C 0 0 0 0 0 0 1.5679 5.0052 1.4942 H 0 0 0 0 0 0 -0.1247 4.9370 1.9678 H 0 0 0 0 0 0 0.9592 3.6209 2.4127 H 0 0 0 0 0 0 -1.7617 3.7884 0.6226 H 0 0 0 0 0 0 -2.3057 2.6184 -1.5191 H 0 0 0 0 0 0 -0.4215 1.8385 -2.9668 H 0 0 0 0 0 0 3.2095 3.8793 -0.8857 H 0 0 0 0 0 0 4.9575 3.7939 -0.1215 H 0 0 0 0 0 0 6.0802 5.3952 0.7172 H 0 0 0 0 0 0 8.0166 6.7409 0.0100 H 0 0 0 0 0 0 10.4561 3.1817 -0.1217 H 0 0 0 0 0 0 8.5125 1.8233 0.5757 H 0 0 0 0 0 0 11.4208 5.2140 -0.6764 H 0 0 0 0 0 0 10.1017 5.8483 -2.6703 H 0 0 0 0 0 0 9.5118 7.2911 -1.8505 H 0 0 0 0 0 0 11.2237 7.1264 -2.2225 H 0 0 0 0 0 0 11.1852 6.3931 1.4848 H 0 0 0 0 0 0 11.8706 7.4526 0.2597 H 0 0 0 0 0 0 10.1839 7.6286 0.7296 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 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 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 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00453856 > -15.4921 > 0.000121715 > 1 > ZINC00453856-226 $$$$ ZINC00454883 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.8869 2.2267 0.1140 C 0 0 0 0 0 0 1.3780 2.3662 0.0234 C 0 0 0 0 0 0 0.7412 2.1869 -1.2222 C 0 0 0 0 0 0 -0.6564 2.3044 -1.3323 C 0 0 0 0 0 0 -1.4367 2.5854 -0.1897 C 0 0 0 0 0 0 -0.7988 2.7878 1.0512 C 0 0 0 0 0 0 0.6028 2.6716 1.1675 C 0 0 0 0 0 0 1.2576 2.8724 2.5226 C 0 0 0 0 0 0 -2.8434 2.7759 -0.2638 N 0 0 0 0 0 0 -3.7926 1.9618 -0.8066 C 0 0 0 0 0 0 -3.5018 0.4166 -1.3919 S 0 0 0 0 0 0 -4.9746 2.6389 -0.7678 N 0 0 0 0 0 0 -6.2366 2.2792 -1.0883 C 0 0 0 0 0 0 -6.6317 1.1688 -1.4388 O 0 0 0 0 0 0 -7.2006 3.4265 -0.9718 C 0 0 0 0 0 0 -6.9579 4.6031 -1.7188 C 0 0 0 0 0 0 -7.8452 5.6921 -1.6505 C 0 0 0 0 0 0 -8.9850 5.6114 -0.8328 C 0 0 0 0 0 0 -9.2373 4.4455 -0.0862 C 0 0 0 0 0 0 -8.3520 3.3385 -0.1460 C 0 0 0 0 0 0 -8.5418 2.1916 0.5970 O 0 0 0 0 0 0 -9.8065 1.9792 1.2071 C 0 0 0 0 0 0 3.3370 3.1554 0.4646 H 0 0 0 0 0 0 3.1549 1.4270 0.8047 H 0 0 0 0 0 0 3.3238 1.9889 -0.8562 H 0 0 0 0 0 0 1.3199 1.9556 -2.1046 H 0 0 0 0 0 0 -1.1238 2.1694 -2.2971 H 0 0 0 0 0 0 -1.3887 3.0195 1.9257 H 0 0 0 0 0 0 1.9692 3.6973 2.4851 H 0 0 0 0 0 0 0.5212 3.1004 3.2934 H 0 0 0 0 0 0 1.7883 1.9696 2.8260 H 0 0 0 0 0 0 -3.1667 3.5786 0.2489 H 0 0 0 0 0 0 -4.9366 3.5908 -0.4540 H 0 0 0 0 0 0 -6.0971 4.6661 -2.3699 H 0 0 0 0 0 0 -7.6582 6.5844 -2.2316 H 0 0 0 0 0 0 -9.6710 6.4446 -0.7787 H 0 0 0 0 0 0 -10.1196 4.4285 0.5350 H 0 0 0 0 0 0 -9.9782 2.6828 2.0225 H 0 0 0 0 0 0 -10.6192 2.0562 0.4833 H 0 0 0 0 0 0 -9.8361 0.9745 1.6287 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 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00454883 > 29.3848 > 7.7954e-05 > 1 > ZINC00454883-227 $$$$ ZINC00454918 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.0622 13.3885 -0.7925 C 0 0 0 0 0 0 2.4901 12.0113 -0.5086 C 0 0 0 0 0 0 2.3939 11.0718 -1.5561 C 0 0 0 0 0 0 1.8599 9.7915 -1.3196 C 0 0 0 0 0 0 1.4006 9.4411 -0.0347 C 0 0 0 0 0 0 1.5194 10.3721 1.0215 C 0 0 0 0 0 0 2.0516 11.6579 0.7897 C 0 0 0 0 0 0 2.1398 12.6437 1.9410 C 0 0 0 0 0 0 0.9264 8.1172 0.1739 N 0 0 0 0 0 0 -0.2221 7.7018 0.7796 C 0 0 0 0 0 0 -1.4550 8.7196 1.2882 S 0 0 0 0 0 0 -0.1602 6.3436 0.8751 N 0 0 0 0 0 0 -1.0531 5.4246 1.3020 C 0 0 0 0 0 0 -2.2316 5.6111 1.5963 O 0 0 0 0 0 0 -0.5010 4.0284 1.3015 C 0 0 0 0 0 0 0.8150 3.7623 1.7461 C 0 0 0 0 0 0 1.3069 2.4435 1.7447 C 0 0 0 0 0 0 0.4898 1.3828 1.3093 C 0 0 0 0 0 0 -0.8367 1.6311 0.8786 C 0 0 0 0 0 0 -1.3177 2.9549 0.8861 C 0 0 0 0 0 0 -1.7067 0.6561 0.4438 O 0 0 0 0 0 0 -1.2701 -0.6947 0.4721 C 0 0 0 0 0 0 3.9434 13.5710 -0.1774 H 0 0 0 0 0 0 3.3563 13.4911 -1.8373 H 0 0 0 0 0 0 2.3222 14.1595 -0.5771 H 0 0 0 0 0 0 2.7271 11.3294 -2.5509 H 0 0 0 0 0 0 1.7942 9.0889 -2.1371 H 0 0 0 0 0 0 1.1921 10.1013 2.0151 H 0 0 0 0 0 0 3.1753 12.9336 2.1191 H 0 0 0 0 0 0 1.5598 13.5400 1.7202 H 0 0 0 0 0 0 1.7481 12.2148 2.8638 H 0 0 0 0 0 0 1.4834 7.4160 -0.2841 H 0 0 0 0 0 0 0.7019 5.9141 0.5957 H 0 0 0 0 0 0 1.4496 4.5581 2.1099 H 0 0 0 0 0 0 2.3114 2.2399 2.0876 H 0 0 0 0 0 0 0.9010 0.3850 1.3237 H 0 0 0 0 0 0 -2.3328 3.1480 0.5661 H 0 0 0 0 0 0 -0.4136 -0.8505 -0.1850 H 0 0 0 0 0 0 -1.0127 -1.0097 1.4843 H 0 0 0 0 0 0 -2.0755 -1.3400 0.1215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 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 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00454918 > 14.1387 > 7.34732e-05 > 1 > ZINC00454918-228 $$$$ ZINC00455040 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 5.1646 -9.3766 -1.7382 C 0 0 0 0 0 0 4.2842 -8.3916 -0.9972 C 0 0 0 0 0 0 2.9814 -8.7601 -0.6065 C 0 0 0 0 0 0 2.1726 -7.8497 0.0993 C 0 0 0 0 0 0 2.6597 -6.5647 0.4088 C 0 0 0 0 0 0 3.9603 -6.1780 0.0050 C 0 0 0 0 0 0 4.7716 -7.1060 -0.6840 C 0 0 0 0 0 0 4.5017 -4.8148 0.3314 C 0 0 0 0 0 0 5.6890 -4.6866 0.6231 O 0 0 0 0 0 0 3.5834 -3.8349 0.1867 N 0 0 0 0 0 0 3.6430 -2.4887 0.3931 C 0 0 0 0 0 0 4.9141 -1.5931 1.0228 S 0 0 0 0 0 0 2.4348 -1.9671 0.0355 N 0 0 0 0 0 0 2.0321 -0.6051 -0.0201 C 0 0 0 0 0 0 2.7529 0.3618 -0.7533 C 0 0 0 0 0 0 2.2850 1.6870 -0.8334 C 0 0 0 0 0 0 1.0799 2.0735 -0.1999 C 0 0 0 0 0 0 0.3548 1.0891 0.5130 C 0 0 0 0 0 0 0.8200 -0.2374 0.5949 C 0 0 0 0 0 0 0.6273 3.3522 -0.2782 N 0 0 0 0 0 0 1.1612 4.3253 -1.2287 C 0 0 0 0 0 0 -0.4098 3.8820 0.6042 C 0 0 0 0 0 0 5.7587 -9.9552 -1.0305 H 0 0 0 0 0 0 4.5654 -10.0685 -2.3307 H 0 0 0 0 0 0 5.8456 -8.8583 -2.4140 H 0 0 0 0 0 0 2.6026 -9.7463 -0.8350 H 0 0 0 0 0 0 1.1811 -8.1445 0.4123 H 0 0 0 0 0 0 2.0323 -5.8923 0.9759 H 0 0 0 0 0 0 5.7758 -6.8238 -0.9718 H 0 0 0 0 0 0 2.7173 -4.2007 -0.1621 H 0 0 0 0 0 0 1.6878 -2.6146 -0.1501 H 0 0 0 0 0 0 3.6744 0.0981 -1.2520 H 0 0 0 0 0 0 2.8788 2.3999 -1.3838 H 0 0 0 0 0 0 -0.5763 1.3322 1.0006 H 0 0 0 0 0 0 0.2404 -0.9636 1.1448 H 0 0 0 0 0 0 1.2849 3.8768 -2.2153 H 0 0 0 0 0 0 0.5004 5.1844 -1.3509 H 0 0 0 0 0 0 2.1319 4.6927 -0.8930 H 0 0 0 0 0 0 -0.2462 3.5575 1.6329 H 0 0 0 0 0 0 -0.4221 4.9726 0.6141 H 0 0 0 0 0 0 -1.3945 3.5376 0.2859 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 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00455040 > 15.578 > 8.40734e-05 > 1 > ZINC00455040-229 $$$$ ZINC00455110 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.1927 3.3179 1.9494 C 0 0 0 0 0 0 3.1204 3.1521 0.8925 C 0 0 0 0 0 0 2.8213 4.2092 0.0112 C 0 0 0 0 0 0 1.8240 4.0496 -0.9690 C 0 0 0 0 0 0 1.1198 2.8323 -1.0815 C 0 0 0 0 0 0 1.4280 1.7620 -0.2077 C 0 0 0 0 0 0 2.4154 1.9367 0.7889 C 0 0 0 0 0 0 0.6643 0.5645 -0.2805 N 0 0 0 0 0 0 1.0996 -0.7210 -0.4033 C 0 0 0 0 0 0 2.6998 -1.1655 -0.6407 S 0 0 0 0 0 0 0.0068 -1.5284 -0.3008 N 0 0 0 0 0 0 -0.1508 -2.8624 -0.4416 C 0 0 0 0 0 0 0.6965 -3.6830 -0.7890 O 0 0 0 0 0 0 -1.5516 -3.3047 -0.1235 C 0 0 0 0 0 0 -2.0897 -3.0097 1.1511 C 0 0 0 0 0 0 -3.3903 -3.4213 1.4934 C 0 0 0 0 0 0 -4.1635 -4.1332 0.5610 C 0 0 0 0 0 0 -3.6381 -4.4332 -0.7097 C 0 0 0 0 0 0 -2.3274 -4.0258 -1.0687 C 0 0 0 0 0 0 -1.7879 -4.2663 -2.3155 O 0 0 0 0 0 0 -2.4280 -5.2104 -3.1616 C 0 0 0 0 0 0 0.0551 2.6849 -2.1544 C 0 0 0 0 0 0 3.7460 3.6209 2.8964 H 0 0 0 0 0 0 4.7279 2.3804 2.1050 H 0 0 0 0 0 0 4.9211 4.0736 1.6540 H 0 0 0 0 0 0 3.3554 5.1460 0.0818 H 0 0 0 0 0 0 1.6069 4.8699 -1.6375 H 0 0 0 0 0 0 2.6406 1.1309 1.4730 H 0 0 0 0 0 0 -0.3248 0.7263 -0.3602 H 0 0 0 0 0 0 -0.8609 -1.0816 -0.0701 H 0 0 0 0 0 0 -1.4941 -2.4841 1.8844 H 0 0 0 0 0 0 -3.7912 -3.2007 2.4729 H 0 0 0 0 0 0 -5.1624 -4.4536 0.8201 H 0 0 0 0 0 0 -4.2685 -4.9745 -1.3984 H 0 0 0 0 0 0 -1.8021 -5.3894 -4.0358 H 0 0 0 0 0 0 -2.5717 -6.1676 -2.6583 H 0 0 0 0 0 0 -3.3898 -4.8386 -3.5166 H 0 0 0 0 0 0 -0.9318 2.5846 -1.7033 H 0 0 0 0 0 0 0.0370 3.5506 -2.8170 H 0 0 0 0 0 0 0.2528 1.8041 -2.7666 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 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 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 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 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00455110 > 28.61 > 7.92271e-05 > 1 > ZINC00455110-230 $$$$ ZINC00455594 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.3933 2.4519 2.8625 C 0 0 0 0 0 0 -2.8925 2.3535 1.4360 C 0 0 0 0 0 0 -3.8098 2.3421 0.3658 C 0 0 0 0 0 0 -3.3475 2.2472 -0.9622 C 0 0 0 0 0 0 -1.9642 2.1625 -1.2186 C 0 0 0 0 0 0 -1.0374 2.1958 -0.1519 C 0 0 0 0 0 0 -1.5094 2.2705 1.1751 C 0 0 0 0 0 0 0.3610 2.0509 -0.3619 N 0 0 0 0 0 0 1.1798 2.7437 -1.2034 C 0 0 0 0 0 0 0.7145 4.0853 -2.0972 S 0 0 0 0 0 0 2.4029 2.1442 -1.1596 N 0 0 0 0 0 0 3.5895 2.4628 -1.7209 C 0 0 0 0 0 0 3.8610 3.4662 -2.3778 O 0 0 0 0 0 0 4.6391 1.4190 -1.4598 C 0 0 0 0 0 0 4.3933 0.0854 -1.8625 C 0 0 0 0 0 0 5.3571 -0.9169 -1.6516 C 0 0 0 0 0 0 6.5771 -0.5913 -1.0355 C 0 0 0 0 0 0 6.8331 0.7324 -0.6318 C 0 0 0 0 0 0 5.8710 1.7543 -0.8391 C 0 0 0 0 0 0 6.0660 3.0562 -0.4261 O 0 0 0 0 0 0 7.3757 3.4626 -0.0565 C 0 0 0 0 0 0 -4.3322 2.2336 -2.1132 C 0 0 0 0 0 0 -3.5701 1.4562 3.2696 H 0 0 0 0 0 0 -2.6668 2.9604 3.4970 H 0 0 0 0 0 0 -4.3273 3.0128 2.9085 H 0 0 0 0 0 0 -4.8705 2.4057 0.5635 H 0 0 0 0 0 0 -1.6151 2.0794 -2.2380 H 0 0 0 0 0 0 -0.8108 2.2779 1.9989 H 0 0 0 0 0 0 0.7985 1.4126 0.2806 H 0 0 0 0 0 0 2.4694 1.2987 -0.6243 H 0 0 0 0 0 0 3.4681 -0.1709 -2.3597 H 0 0 0 0 0 0 5.1661 -1.9320 -1.9707 H 0 0 0 0 0 0 7.3218 -1.3574 -0.8733 H 0 0 0 0 0 0 7.7794 0.9376 -0.1552 H 0 0 0 0 0 0 7.3839 4.5407 0.1032 H 0 0 0 0 0 0 7.6911 2.9901 0.8744 H 0 0 0 0 0 0 8.1009 3.2407 -0.8407 H 0 0 0 0 0 0 -4.5800 1.2077 -2.3860 H 0 0 0 0 0 0 -5.2535 2.7519 -1.8464 H 0 0 0 0 0 0 -3.9102 2.7305 -2.9876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 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 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 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00455594 > 32.0821 > 0.000114807 > 1 > ZINC00455594-231 $$$$ ZINC00455687 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.1620 3.3063 -0.7936 C 0 0 0 0 0 0 1.6864 1.8683 -0.8167 C 0 0 0 0 0 0 0.4098 1.5386 -0.3193 C 0 0 0 0 0 0 -0.0365 0.2031 -0.3481 C 0 0 0 0 0 0 0.7909 -0.8186 -0.8632 C 0 0 0 0 0 0 2.0638 -0.4780 -1.3809 C 0 0 0 0 0 0 2.5097 0.8580 -1.3531 C 0 0 0 0 0 0 0.2953 -2.2370 -0.8896 C 0 0 0 0 0 0 -0.8956 -2.4607 -1.0968 O 0 0 0 0 0 0 1.2574 -3.1365 -0.5914 N 0 0 0 0 0 0 1.2558 -4.4989 -0.5537 C 0 0 0 0 0 0 0.0128 -5.5447 -0.9736 S 0 0 0 0 0 0 2.4766 -4.8917 -0.0910 N 0 0 0 0 0 0 3.0170 -6.2027 0.0088 C 0 0 0 0 0 0 3.6252 -6.5836 1.2230 C 0 0 0 0 0 0 4.2298 -7.8510 1.3507 C 0 0 0 0 0 0 4.2441 -8.7347 0.2527 C 0 0 0 0 0 0 3.6571 -8.3538 -0.9707 C 0 0 0 0 0 0 3.0554 -7.0853 -1.0946 C 0 0 0 0 0 0 3.6733 -9.3017 -2.1521 C 0 0 0 0 0 0 4.8656 -8.2622 2.6628 C 0 0 0 0 0 0 1.7403 3.8420 0.0574 H 0 0 0 0 0 0 3.2485 3.3581 -0.7178 H 0 0 0 0 0 0 1.8563 3.8177 -1.7066 H 0 0 0 0 0 0 -0.2361 2.3077 0.0802 H 0 0 0 0 0 0 -1.0214 -0.0402 0.0275 H 0 0 0 0 0 0 2.7018 -1.2301 -1.8224 H 0 0 0 0 0 0 3.4816 1.1072 -1.7555 H 0 0 0 0 0 0 2.1246 -2.6826 -0.3730 H 0 0 0 0 0 0 3.0555 -4.1871 0.3333 H 0 0 0 0 0 0 3.6189 -5.9096 2.0671 H 0 0 0 0 0 0 4.7071 -9.7067 0.3482 H 0 0 0 0 0 0 2.6162 -6.7938 -2.0380 H 0 0 0 0 0 0 4.5373 -9.1008 -2.7856 H 0 0 0 0 0 0 3.7222 -10.3394 -1.8209 H 0 0 0 0 0 0 2.7707 -9.1849 -2.7530 H 0 0 0 0 0 0 5.9163 -7.9720 2.6801 H 0 0 0 0 0 0 4.3625 -7.7881 3.5060 H 0 0 0 0 0 0 4.8051 -9.3421 2.8022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 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 21 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00455687 > 19.1222 > 7.53575e-05 > 1 > ZINC00455687-232 $$$$ ZINC00456224 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.2406 11.4191 -2.8630 C 0 0 0 0 0 0 2.6877 11.0606 -1.4989 C 0 0 0 0 0 0 2.7451 11.9967 -0.4466 C 0 0 0 0 0 0 2.2347 11.6654 0.8247 C 0 0 0 0 0 0 1.6669 10.3940 1.0426 C 0 0 0 0 0 0 1.5858 9.4583 -0.0137 C 0 0 0 0 0 0 2.1171 9.7904 -1.2772 C 0 0 0 0 0 0 1.0778 8.1446 0.1788 N 0 0 0 0 0 0 -0.1081 7.7543 0.7264 C 0 0 0 0 0 0 -1.3468 8.7976 1.1640 S 0 0 0 0 0 0 -0.0761 6.3959 0.8334 N 0 0 0 0 0 0 -1.0069 5.4962 1.2180 C 0 0 0 0 0 0 -2.1959 5.7056 1.4476 O 0 0 0 0 0 0 -0.4809 4.0904 1.2559 C 0 0 0 0 0 0 0.8045 3.8043 1.7718 C 0 0 0 0 0 0 1.2719 2.4769 1.8052 C 0 0 0 0 0 0 0.4601 1.4277 1.3335 C 0 0 0 0 0 0 -0.8369 1.6963 0.8310 C 0 0 0 0 0 0 -1.2936 3.0285 0.8043 C 0 0 0 0 0 0 -1.7000 0.7338 0.3566 O 0 0 0 0 0 0 -1.2903 -0.6244 0.4175 C 0 0 0 0 0 0 2.2969 12.6701 1.9567 C 0 0 0 0 0 0 4.2945 11.1474 -2.9262 H 0 0 0 0 0 0 2.7011 10.8956 -3.6529 H 0 0 0 0 0 0 3.1500 12.4896 -3.0498 H 0 0 0 0 0 0 3.1819 12.9711 -0.6143 H 0 0 0 0 0 0 1.2864 10.1411 2.0220 H 0 0 0 0 0 0 2.0774 9.0764 -2.0867 H 0 0 0 0 0 0 1.6449 7.4305 -0.2455 H 0 0 0 0 0 0 0.7917 5.9492 0.6028 H 0 0 0 0 0 0 1.4331 4.5914 2.1639 H 0 0 0 0 0 0 2.2528 2.2581 2.2025 H 0 0 0 0 0 0 0.8518 0.4230 1.3762 H 0 0 0 0 0 0 -2.2865 3.2372 0.4293 H 0 0 0 0 0 0 -0.4029 -0.8007 -0.1918 H 0 0 0 0 0 0 -1.0931 -0.9359 1.4441 H 0 0 0 0 0 0 -2.0876 -1.2579 0.0287 H 0 0 0 0 0 0 3.1990 12.5162 2.5490 H 0 0 0 0 0 0 2.3054 13.6910 1.5740 H 0 0 0 0 0 0 1.4318 12.5662 2.6127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 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 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 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00456224 > 16.9121 > 9.06087e-05 > 1 > ZINC00456224-233 $$$$ ZINC00456679 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.6365 -8.3700 2.7255 C 0 0 0 0 0 0 4.1120 -7.8938 1.3864 C 0 0 0 0 0 0 4.2330 -8.7170 0.2486 C 0 0 0 0 0 0 3.7493 -8.2758 -0.9996 C 0 0 0 0 0 0 3.1443 -7.0075 -1.1084 C 0 0 0 0 0 0 2.9994 -6.1858 0.0326 C 0 0 0 0 0 0 3.5044 -6.6265 1.2737 C 0 0 0 0 0 0 2.4519 -4.8762 -0.0447 N 0 0 0 0 0 0 1.2702 -4.4704 -0.5900 C 0 0 0 0 0 0 0.0820 -5.5030 -1.1702 S 0 0 0 0 0 0 1.2580 -3.1078 -0.5602 N 0 0 0 0 0 0 0.3085 -2.2041 -0.8853 C 0 0 0 0 0 0 -0.8650 -2.4271 -1.1746 O 0 0 0 0 0 0 0.7836 -0.7833 -0.7626 C 0 0 0 0 0 0 -0.0839 0.2052 -0.2520 C 0 0 0 0 0 0 0.3453 1.5416 -0.1371 C 0 0 0 0 0 0 1.6396 1.9219 -0.5415 C 0 0 0 0 0 0 2.5054 0.9347 -1.0737 C 0 0 0 0 0 0 2.0789 -0.4040 -1.1868 C 0 0 0 0 0 0 1.9737 3.2498 -0.3931 O 0 0 0 0 0 0 3.2547 3.6739 -0.8351 C 0 0 0 0 0 0 3.8800 -9.1590 -2.2233 C 0 0 0 0 0 0 5.6782 -8.0734 2.8497 H 0 0 0 0 0 0 4.0565 -7.9456 3.5454 H 0 0 0 0 0 0 4.5772 -9.4562 2.8019 H 0 0 0 0 0 0 4.6984 -9.6889 0.3327 H 0 0 0 0 0 0 2.7845 -6.6696 -2.0697 H 0 0 0 0 0 0 3.4159 -5.9992 2.1485 H 0 0 0 0 0 0 2.9809 -4.1911 0.4676 H 0 0 0 0 0 0 2.1019 -2.6596 -0.2560 H 0 0 0 0 0 0 -1.0861 -0.0625 0.0546 H 0 0 0 0 0 0 -0.3280 2.2875 0.2603 H 0 0 0 0 0 0 3.5003 1.1826 -1.4107 H 0 0 0 0 0 0 2.7519 -1.1287 -1.6219 H 0 0 0 0 0 0 3.3870 3.4965 -1.9033 H 0 0 0 0 0 0 3.3570 4.7456 -0.6645 H 0 0 0 0 0 0 4.0523 3.1750 -0.2830 H 0 0 0 0 0 0 4.7937 -8.9183 -2.7669 H 0 0 0 0 0 0 3.9119 -10.2125 -1.9441 H 0 0 0 0 0 0 3.0320 -9.0166 -2.8942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 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 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00456679 > 22.0851 > 0.000126883 > 1 > ZINC00456679-234 $$$$ ZINC00457077 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -6.6265 5.0658 -1.0231 C 0 0 0 0 0 0 -5.6104 3.9390 -1.0737 C 0 0 0 0 0 0 -4.2961 4.2110 -1.5058 C 0 0 0 0 0 0 -3.3372 3.1820 -1.5644 C 0 0 0 0 0 0 -3.6802 1.8650 -1.1800 C 0 0 0 0 0 0 -5.0020 1.5926 -0.7680 C 0 0 0 0 0 0 -5.9672 2.6199 -0.7066 C 0 0 0 0 0 0 -7.3775 2.2877 -0.2532 C 0 0 0 0 0 0 -2.6732 0.7514 -1.2387 C 0 0 0 0 0 0 -3.0317 -0.3767 -1.5708 O 0 0 0 0 0 0 -1.4455 1.1310 -0.8236 N 0 0 0 0 0 0 -0.2551 0.4702 -0.7633 C 0 0 0 0 0 0 0.0956 -1.0819 -1.2953 S 0 0 0 0 0 0 0.6410 1.3063 -0.1664 N 0 0 0 0 0 0 2.0410 1.1376 0.0135 C 0 0 0 0 0 0 2.5841 1.3814 1.2922 C 0 0 0 0 0 0 3.9747 1.2874 1.5058 C 0 0 0 0 0 0 4.8290 0.9673 0.4314 C 0 0 0 0 0 0 4.2966 0.7426 -0.8541 C 0 0 0 0 0 0 2.9062 0.8395 -1.0637 C 0 0 0 0 0 0 5.2137 0.4005 -2.0101 C 0 0 0 0 0 0 4.5510 1.5325 2.8853 C 0 0 0 0 0 0 -7.0132 5.1870 -0.0111 H 0 0 0 0 0 0 -6.1861 6.0153 -1.3282 H 0 0 0 0 0 0 -7.4620 4.8556 -1.6912 H 0 0 0 0 0 0 -4.0193 5.2118 -1.8055 H 0 0 0 0 0 0 -2.3458 3.4141 -1.9258 H 0 0 0 0 0 0 -5.2711 0.5804 -0.4969 H 0 0 0 0 0 0 -7.6369 2.8571 0.6394 H 0 0 0 0 0 0 -8.0962 2.5240 -1.0380 H 0 0 0 0 0 0 -7.4808 1.2286 -0.0155 H 0 0 0 0 0 0 -1.4447 2.0869 -0.5203 H 0 0 0 0 0 0 0.2717 2.1148 0.3044 H 0 0 0 0 0 0 1.9343 1.6291 2.1187 H 0 0 0 0 0 0 5.8953 0.8947 0.5928 H 0 0 0 0 0 0 2.5040 0.6770 -2.0536 H 0 0 0 0 0 0 5.4923 1.3046 -2.5514 H 0 0 0 0 0 0 6.1240 -0.0850 -1.6573 H 0 0 0 0 0 0 4.7203 -0.2794 -2.7057 H 0 0 0 0 0 0 4.7969 2.5873 3.0093 H 0 0 0 0 0 0 3.8392 1.2503 3.6616 H 0 0 0 0 0 0 5.4591 0.9479 3.0364 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 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00457077 > 15.923 > 0.000108707 > 1 > ZINC00457077-235 $$$$ ZINC00457243 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.6126 0.5438 0.3710 C 0 0 0 0 0 0 -0.7193 1.6813 0.8209 C 0 0 0 0 0 0 0.5994 1.4218 1.2447 C 0 0 0 0 0 0 1.4208 2.4781 1.6811 C 0 0 0 0 0 0 0.9303 3.7986 1.6868 C 0 0 0 0 0 0 -0.3869 4.0727 1.2460 C 0 0 0 0 0 0 -1.2100 3.0032 0.8299 C 0 0 0 0 0 0 -0.9318 5.4731 1.2509 C 0 0 0 0 0 0 -2.1126 5.6649 1.5342 O 0 0 0 0 0 0 -0.0271 6.3913 0.8482 N 0 0 0 0 0 0 -0.0821 7.7499 0.7550 C 0 0 0 0 0 0 -1.3312 8.7696 1.2185 S 0 0 0 0 0 0 1.0882 8.1638 0.1913 N 0 0 0 0 0 0 1.5711 9.4870 -0.0002 C 0 0 0 0 0 0 2.0791 9.8354 -1.2690 C 0 0 0 0 0 0 2.6258 11.1160 -1.4910 C 0 0 0 0 0 0 2.6831 12.0467 -0.4340 C 0 0 0 0 0 0 2.1968 11.6995 0.8425 C 0 0 0 0 0 0 1.6528 10.4177 1.0606 C 0 0 0 0 0 0 2.2594 12.6980 1.9798 C 0 0 0 0 0 0 3.1536 11.4912 -2.8606 C 0 0 0 0 0 0 -2.1741 0.1498 1.2185 H 0 0 0 0 0 0 -2.3235 0.8818 -0.3836 H 0 0 0 0 0 0 -1.0257 -0.2678 -0.0599 H 0 0 0 0 0 0 0.9811 0.4106 1.2492 H 0 0 0 0 0 0 2.4251 2.2708 2.0223 H 0 0 0 0 0 0 1.5688 4.5900 2.0522 H 0 0 0 0 0 0 -2.2259 3.2048 0.5167 H 0 0 0 0 0 0 0.8389 5.9582 0.5868 H 0 0 0 0 0 0 1.6623 7.4617 -0.2435 H 0 0 0 0 0 0 2.0397 9.1254 -2.0821 H 0 0 0 0 0 0 3.1018 13.0289 -0.6018 H 0 0 0 0 0 0 1.2911 10.1526 2.0439 H 0 0 0 0 0 0 3.1723 12.5548 2.5581 H 0 0 0 0 0 0 2.2462 13.7213 1.6036 H 0 0 0 0 0 0 1.4057 12.5763 2.6476 H 0 0 0 0 0 0 4.2106 11.2368 -2.9402 H 0 0 0 0 0 0 2.6113 10.9638 -3.6460 H 0 0 0 0 0 0 3.0434 12.5613 -3.0395 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 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 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00457243 > 19.0331 > 0.000145043 > 1 > ZINC00457243-236 $$$$ ZINC00460001 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.3419 2.1710 -0.1666 C 0 0 0 0 0 0 -0.0711 1.5702 -0.0011 C 0 0 0 0 0 0 -0.8798 1.9723 -1.2532 C 0 0 0 0 0 0 -0.7314 2.2146 1.2366 C 0 0 0 0 0 0 0.0138 0.0099 0.1143 C 0 0 1 0 0 0 0.5865 -0.3358 -0.7485 H 0 0 0 0 0 0 0.7926 -0.4978 1.3591 C 0 0 0 0 0 0 1.0244 -2.0222 1.3500 C 0 0 0 0 0 0 -0.2092 -2.7870 0.9616 C 0 0 0 0 0 0 -1.2752 -2.1647 0.3549 C 0 0 0 0 0 0 -2.5735 -3.2759 -0.0148 S 0 0 0 0 0 0 -1.6537 -4.5819 0.6635 C 0 0 0 0 0 0 -0.4366 -4.1918 1.1312 C 0 0 0 0 0 0 0.4456 -5.2603 1.7214 C 0 0 0 0 0 0 1.5631 -4.9691 2.1451 O 0 0 0 0 0 0 -0.0521 -6.5752 1.7626 N 0 0 0 0 0 0 -2.9568 -6.1304 0.3384 H 0 0 0 0 0 0 -1.2407 -6.8656 1.3017 C 0 0 0 0 0 0 -2.0627 -5.8956 0.7398 N 0 0 0 0 0 0 -1.7244 -8.2492 1.3506 C 0 0 0 0 0 0 -3.0221 -8.6975 1.3934 C 0 0 0 0 0 0 -3.1307 -10.1194 1.4441 C 0 0 0 0 0 0 -1.9121 -10.7446 1.4466 C 0 0 0 0 0 0 -0.6041 -9.5937 1.3944 S 0 0 0 0 0 0 -1.3580 -0.7118 0.0186 C 0 0 0 0 0 0 1.8786 1.7101 -0.9967 H 0 0 0 0 0 0 1.2974 3.2422 -0.3670 H 0 0 0 0 0 0 1.9522 2.0526 0.7279 H 0 0 0 0 0 0 -1.9309 1.6956 -1.1700 H 0 0 0 0 0 0 -0.8559 3.0507 -1.4148 H 0 0 0 0 0 0 -0.4825 1.5011 -2.1532 H 0 0 0 0 0 0 -0.1645 2.0241 2.1478 H 0 0 0 0 0 0 -0.7946 3.2979 1.1273 H 0 0 0 0 0 0 -1.7465 1.8541 1.3988 H 0 0 0 0 0 0 1.7577 -0.0060 1.4644 H 0 0 0 0 0 0 0.2230 -0.2489 2.2548 H 0 0 0 0 0 0 1.8275 -2.2591 0.6513 H 0 0 0 0 0 0 1.3780 -2.3331 2.3335 H 0 0 0 0 0 0 -3.8926 -8.0592 1.3981 H 0 0 0 0 0 0 -4.0853 -10.6247 1.4815 H 0 0 0 0 0 0 -1.6953 -11.8026 1.4839 H 0 0 0 0 0 0 -2.0762 -0.2509 0.6951 H 0 0 0 0 0 0 -1.7702 -0.6054 -0.9848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00460001 > 5_S_2_25_7_6 > 7.93076 > 0.000155051 > 1 > 5_S_2_25_7_6 > 5_S_2_25_7_6 > ZINC00460001-237 $$$$ ZINC00460367 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.4959 -8.3974 -0.1512 C 0 0 0 0 0 0 0.9471 -6.9909 -0.4325 C 0 0 1 0 0 0 0.7233 -6.9259 -1.4987 H 0 0 0 0 0 0 -0.3737 -6.7334 0.3235 C 0 0 0 0 0 0 -0.9875 -5.3573 0.0001 C 0 0 0 0 0 0 0.0420 -4.2589 -0.0231 C 0 0 0 0 0 0 1.3911 -4.5279 -0.0775 C 0 0 0 0 0 0 2.4109 -3.1183 -0.1140 S 0 0 0 0 0 0 1.0080 -2.0682 -0.0532 C 0 0 0 0 0 0 -0.1999 -2.8240 -0.0158 C 0 0 0 0 0 0 -1.3634 -2.0238 0.0170 C 0 0 0 0 0 0 -2.5981 -2.5950 0.0385 O 0 0 0 0 0 0 -1.2695 -0.6847 0.0199 N 0 0 0 0 0 0 -2.5187 -3.5326 -0.0092 H 0 0 0 0 0 0 -0.0732 -0.0917 -0.0113 C 0 0 0 0 0 0 1.1089 -0.7120 -0.0512 N 0 0 0 0 0 0 -0.0568 1.3955 -0.0033 C 0 0 0 0 0 0 -1.2644 2.1368 0.0380 C 0 0 0 0 0 0 -1.2534 3.5461 0.0457 C 0 0 0 0 0 0 -0.0283 4.2424 0.0121 C 0 0 0 0 0 0 1.1787 3.5214 -0.0291 C 0 0 0 0 0 0 1.1654 2.1124 -0.0367 C 0 0 0 0 0 0 0.0367 6.0099 0.0202 S 0 0 0 0 0 0 -1.6604 6.6473 0.0788 C 0 0 0 0 0 0 1.9877 -5.8982 -0.1093 C 0 0 0 0 0 0 1.7265 -8.5318 0.9063 H 0 0 0 0 0 0 0.7753 -9.1655 -0.4338 H 0 0 0 0 0 0 2.4099 -8.5826 -0.7165 H 0 0 0 0 0 0 -1.1009 -7.5188 0.1133 H 0 0 0 0 0 0 -0.1734 -6.7845 1.3950 H 0 0 0 0 0 0 -1.4780 -5.4125 -0.9729 H 0 0 0 0 0 0 -1.7686 -5.1448 0.7307 H 0 0 0 0 0 0 -2.2158 1.6253 0.0643 H 0 0 0 0 0 0 -2.1943 4.0714 0.0776 H 0 0 0 0 0 0 2.1199 4.0507 -0.0550 H 0 0 0 0 0 0 2.1077 1.5855 -0.0686 H 0 0 0 0 0 0 -2.2251 6.3178 -0.7935 H 0 0 0 0 0 0 -2.1681 6.3064 0.9812 H 0 0 0 0 0 0 -1.6478 7.7372 0.0853 H 0 0 0 0 0 0 2.8023 -5.9346 -0.8338 H 0 0 0 0 0 0 2.4377 -6.0977 0.8641 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00460367 > 2_S_25_4_1_3 > -31.7762 > 0.000106562 > 1 > 2_S_25_4_1_3 > 2_S_25_4_1_3 > ZINC00460367-238 $$$$ ZINC00460367 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.4424 -8.4181 -0.3099 C 0 0 0 0 0 0 0.8685 -7.0041 -0.4804 C 0 0 1 0 0 0 0.4347 -6.9371 -1.4796 H 0 0 0 0 0 0 -0.2715 -6.7276 0.5251 C 0 0 0 0 0 0 -0.9167 -5.3393 0.3347 C 0 0 0 0 0 0 0.1029 -4.2565 0.1044 C 0 0 0 0 0 0 1.4062 -4.5531 -0.2242 C 0 0 0 0 0 0 2.3776 -3.1193 -0.4634 S 0 0 0 0 0 0 1.0008 -2.1239 -0.1094 C 0 0 0 0 0 0 -0.1228 -2.8423 0.1634 C 0 0 0 0 0 0 -1.3777 -2.0650 0.4626 C 0 0 0 0 0 0 -2.4278 -2.6606 0.6982 O 0 0 0 0 0 0 -1.2994 -0.6605 0.4559 N 0 0 0 0 0 0 1.8403 -0.2667 -0.3510 H 0 0 0 0 0 0 -0.1738 -0.0465 0.1995 C 0 0 0 0 0 0 0.9896 -0.7461 -0.0979 N 0 0 0 0 0 0 -0.1385 1.4442 0.1870 C 0 0 0 0 0 0 -1.2412 2.1786 -0.3013 C 0 0 0 0 0 0 -1.2052 3.5872 -0.3213 C 0 0 0 0 0 0 -0.0645 4.2703 0.1510 C 0 0 0 0 0 0 1.0349 3.5395 0.6414 C 0 0 0 0 0 0 1.0003 2.1311 0.6618 C 0 0 0 0 0 0 0.0269 6.0362 0.1438 S 0 0 0 0 0 0 -1.6015 6.6916 -0.3133 C 0 0 0 0 0 0 1.9701 -5.9272 -0.3794 C 0 0 0 0 0 0 1.8792 -8.5544 0.6800 H 0 0 0 0 0 0 0.6681 -9.1752 -0.4381 H 0 0 0 0 0 0 2.2206 -8.6175 -1.0473 H 0 0 0 0 0 0 -1.0396 -7.4993 0.4649 H 0 0 0 0 0 0 0.1382 -6.7842 1.5347 H 0 0 0 0 0 0 -1.5973 -5.3752 -0.5166 H 0 0 0 0 0 0 -1.5334 -5.1115 1.2046 H 0 0 0 0 0 0 -2.1180 1.6603 -0.6631 H 0 0 0 0 0 0 -2.0597 4.1228 -0.7025 H 0 0 0 0 0 0 1.9053 4.0636 1.0086 H 0 0 0 0 0 0 1.8449 1.5870 1.0577 H 0 0 0 0 0 0 -1.8664 6.3931 -1.3276 H 0 0 0 0 0 0 -2.3667 6.3319 0.3748 H 0 0 0 0 0 0 -1.5887 7.7808 -0.2717 H 0 0 0 0 0 0 2.6161 -5.9702 -1.2572 H 0 0 0 0 0 0 2.6082 -6.1344 0.4805 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00460367 > 2_S_25_4_1_3 > -0.627551 > 7.62303e-05 > 1 > 2_S_25_4_1_3 > 2_S_25_4_1_3 > ZINC00460367-239 $$$$ ZINC00460367 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.4959 -8.3974 -0.1512 C 0 0 0 0 0 0 0.9471 -6.9909 -0.4325 C 0 0 1 0 0 0 0.7233 -6.9259 -1.4987 H 0 0 0 0 0 0 -0.3737 -6.7334 0.3235 C 0 0 0 0 0 0 -0.9875 -5.3573 0.0001 C 0 0 0 0 0 0 0.0420 -4.2589 -0.0231 C 0 0 0 0 0 0 1.3911 -4.5279 -0.0775 C 0 0 0 0 0 0 2.4109 -3.1183 -0.1140 S 0 0 0 0 0 0 1.0080 -2.0682 -0.0532 C 0 0 0 0 0 0 -0.1999 -2.8240 -0.0158 C 0 0 0 0 0 0 -1.3634 -2.0238 0.0170 C 0 0 0 0 0 0 -2.5981 -2.5950 0.0385 O 0 0 0 0 0 0 -1.2695 -0.6847 0.0199 N 0 0 0 0 0 0 -2.5187 -3.5326 -0.0092 H 0 0 0 0 0 0 -0.0732 -0.0917 -0.0113 C 0 0 0 0 0 0 1.1089 -0.7120 -0.0512 N 0 0 0 0 0 0 -0.0568 1.3955 -0.0033 C 0 0 0 0 0 0 -1.2644 2.1368 0.0380 C 0 0 0 0 0 0 -1.2534 3.5461 0.0457 C 0 0 0 0 0 0 -0.0283 4.2424 0.0121 C 0 0 0 0 0 0 1.1787 3.5214 -0.0291 C 0 0 0 0 0 0 1.1654 2.1124 -0.0367 C 0 0 0 0 0 0 0.0367 6.0099 0.0202 S 0 0 0 0 0 0 -1.6604 6.6473 0.0788 C 0 0 0 0 0 0 1.9877 -5.8982 -0.1093 C 0 0 0 0 0 0 1.7265 -8.5318 0.9063 H 0 0 0 0 0 0 0.7753 -9.1655 -0.4338 H 0 0 0 0 0 0 2.4099 -8.5826 -0.7165 H 0 0 0 0 0 0 -1.1009 -7.5188 0.1133 H 0 0 0 0 0 0 -0.1734 -6.7845 1.3950 H 0 0 0 0 0 0 -1.4780 -5.4125 -0.9729 H 0 0 0 0 0 0 -1.7686 -5.1448 0.7307 H 0 0 0 0 0 0 -2.2158 1.6253 0.0643 H 0 0 0 0 0 0 -2.1943 4.0714 0.0776 H 0 0 0 0 0 0 2.1199 4.0507 -0.0550 H 0 0 0 0 0 0 2.1077 1.5855 -0.0686 H 0 0 0 0 0 0 -2.2251 6.3178 -0.7935 H 0 0 0 0 0 0 -2.1681 6.3064 0.9812 H 0 0 0 0 0 0 -1.6478 7.7372 0.0853 H 0 0 0 0 0 0 2.8023 -5.9346 -0.8338 H 0 0 0 0 0 0 2.4377 -6.0977 0.8641 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00460367 > 2_S_25_4_1_3 > -31.7762 > 0.000106562 > 1 > 2_S_25_4_1_3 > 2_S_25_4_1_3 > ZINC00460367-240 $$$$ ZINC00460368 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 13.5709 6.8220 -0.0746 C 0 0 0 0 0 0 12.3433 5.9540 0.2391 C 0 0 2 0 0 0 12.3507 5.7378 1.3088 H 0 0 0 0 0 0 12.4015 4.5985 -0.4969 C 0 0 0 0 0 0 11.2197 3.6754 -0.1410 C 0 0 0 0 0 0 9.9055 4.4093 -0.1092 C 0 0 0 0 0 0 9.8410 5.7841 -0.0753 C 0 0 0 0 0 0 8.2273 6.4335 -0.0242 S 0 0 0 0 0 0 7.5469 4.8177 -0.0495 C 0 0 0 0 0 0 8.5717 3.8277 -0.0871 C 0 0 0 0 0 0 8.0763 2.5050 -0.0917 C 0 0 0 0 0 0 8.9288 1.4447 -0.1096 O 0 0 0 0 0 0 6.7543 2.2725 -0.0707 N 0 0 0 0 0 0 9.8200 1.7491 -0.0803 H 0 0 0 0 0 0 5.8901 3.2904 -0.0423 C 0 0 0 0 0 0 6.2067 4.5878 -0.0274 N 0 0 0 0 0 0 4.4432 2.9468 -0.0227 C 0 0 0 0 0 0 3.4526 3.9600 0.0098 C 0 0 0 0 0 0 2.0823 3.6322 0.0282 C 0 0 0 0 0 0 1.6740 2.2863 0.0146 C 0 0 0 0 0 0 2.6454 1.2654 -0.0178 C 0 0 0 0 0 0 4.0155 1.5953 -0.0362 C 0 0 0 0 0 0 -0.0566 1.9222 0.0387 S 0 0 0 0 0 0 -0.2654 0.1206 0.0141 C 0 0 0 0 0 0 11.0266 6.6946 -0.0758 C 0 0 0 0 0 0 13.6294 7.0616 -1.1369 H 0 0 0 0 0 0 13.5382 7.7623 0.4767 H 0 0 0 0 0 0 14.4947 6.3128 0.2020 H 0 0 0 0 0 0 13.3426 4.0860 -0.2929 H 0 0 0 0 0 0 12.3863 4.7885 -1.5713 H 0 0 0 0 0 0 11.4068 3.2281 0.8364 H 0 0 0 0 0 0 11.1914 2.8548 -0.8585 H 0 0 0 0 0 0 3.7364 5.0021 0.0209 H 0 0 0 0 0 0 1.3415 4.4180 0.0530 H 0 0 0 0 0 0 2.3628 0.2250 -0.0289 H 0 0 0 0 0 0 4.7414 0.7955 -0.0609 H 0 0 0 0 0 0 0.2045 -0.3327 0.8870 H 0 0 0 0 0 0 -1.3259 -0.1307 0.0283 H 0 0 0 0 0 0 0.1742 -0.3050 -0.8881 H 0 0 0 0 0 0 10.8759 7.5050 0.6386 H 0 0 0 0 0 0 11.0965 7.1642 -1.0578 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00460368 > 2_R_25_4_1_3 > -31.7762 > 0.000105327 > 1 > 2_R_25_4_1_3 > 2_R_25_4_1_3 > ZINC00460368-241 $$$$ ZINC00460368 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 13.6067 6.7745 0.1576 C 0 0 0 0 0 0 12.3756 5.8770 0.3492 C 0 0 2 0 0 0 12.4283 5.4457 1.3504 H 0 0 0 0 0 0 12.3701 4.6980 -0.6493 C 0 0 0 0 0 0 11.1814 3.7375 -0.4381 C 0 0 0 0 0 0 9.8873 4.4666 -0.1956 C 0 0 0 0 0 0 9.8643 5.8050 0.1254 C 0 0 0 0 0 0 8.2414 6.4025 0.3818 S 0 0 0 0 0 0 7.6038 4.8239 0.0452 C 0 0 0 0 0 0 8.5690 3.9056 -0.2344 C 0 0 0 0 0 0 8.1143 2.4982 -0.5196 C 0 0 0 0 0 0 8.9430 1.6218 -0.7605 O 0 0 0 0 0 0 6.7327 2.2349 -0.4936 N 0 0 0 0 0 0 5.6021 5.1911 0.3102 H 0 0 0 0 0 0 5.8682 3.1802 -0.2318 C 0 0 0 0 0 0 6.2695 4.4800 0.0528 N 0 0 0 0 0 0 4.4135 2.8544 -0.1988 C 0 0 0 0 0 0 3.4656 3.7906 -0.6671 C 0 0 0 0 0 0 2.0910 3.4840 -0.6273 C 0 0 0 0 0 0 1.6539 2.2435 -0.1240 C 0 0 0 0 0 0 2.5985 1.3044 0.3419 C 0 0 0 0 0 0 3.9737 1.6098 0.3026 C 0 0 0 0 0 0 -0.0815 1.9055 -0.0927 S 0 0 0 0 0 0 -0.3180 0.1697 0.3778 C 0 0 0 0 0 0 11.0632 6.6851 0.2602 C 0 0 0 0 0 0 13.6208 7.2254 -0.8352 H 0 0 0 0 0 0 13.6215 7.5822 0.8901 H 0 0 0 0 0 0 14.5301 6.2069 0.2775 H 0 0 0 0 0 0 13.3053 4.1395 -0.5978 H 0 0 0 0 0 0 12.3132 5.1032 -1.6607 H 0 0 0 0 0 0 11.3917 3.0909 0.4145 H 0 0 0 0 0 0 11.0984 3.0790 -1.3032 H 0 0 0 0 0 0 3.7844 4.7392 -1.0728 H 0 0 0 0 0 0 1.3675 4.1997 -0.9897 H 0 0 0 0 0 0 2.2902 0.3481 0.7327 H 0 0 0 0 0 0 4.6931 0.8864 0.6595 H 0 0 0 0 0 0 0.0487 -0.0092 1.3886 H 0 0 0 0 0 0 -1.3784 -0.0813 0.3512 H 0 0 0 0 0 0 0.2072 -0.4900 -0.3132 H 0 0 0 0 0 0 10.9600 7.3275 1.1355 H 0 0 0 0 0 0 11.0991 7.3492 -0.6043 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00460368 > 2_R_25_4_1_3 > -0.627551 > 4.22548e-05 > 1 > 2_R_25_4_1_3 > 2_R_25_4_1_3 > ZINC00460368-242 $$$$ ZINC00460368 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 13.5709 6.8220 -0.0746 C 0 0 0 0 0 0 12.3433 5.9540 0.2391 C 0 0 2 0 0 0 12.3507 5.7378 1.3088 H 0 0 0 0 0 0 12.4015 4.5985 -0.4969 C 0 0 0 0 0 0 11.2197 3.6754 -0.1410 C 0 0 0 0 0 0 9.9055 4.4093 -0.1092 C 0 0 0 0 0 0 9.8410 5.7841 -0.0753 C 0 0 0 0 0 0 8.2273 6.4335 -0.0242 S 0 0 0 0 0 0 7.5469 4.8177 -0.0495 C 0 0 0 0 0 0 8.5717 3.8277 -0.0871 C 0 0 0 0 0 0 8.0763 2.5050 -0.0917 C 0 0 0 0 0 0 8.9288 1.4447 -0.1096 O 0 0 0 0 0 0 6.7543 2.2725 -0.0707 N 0 0 0 0 0 0 9.8200 1.7491 -0.0803 H 0 0 0 0 0 0 5.8901 3.2904 -0.0423 C 0 0 0 0 0 0 6.2067 4.5878 -0.0274 N 0 0 0 0 0 0 4.4432 2.9468 -0.0227 C 0 0 0 0 0 0 3.4526 3.9600 0.0098 C 0 0 0 0 0 0 2.0823 3.6322 0.0282 C 0 0 0 0 0 0 1.6740 2.2863 0.0146 C 0 0 0 0 0 0 2.6454 1.2654 -0.0178 C 0 0 0 0 0 0 4.0155 1.5953 -0.0362 C 0 0 0 0 0 0 -0.0566 1.9222 0.0387 S 0 0 0 0 0 0 -0.2654 0.1206 0.0141 C 0 0 0 0 0 0 11.0266 6.6946 -0.0758 C 0 0 0 0 0 0 13.6294 7.0616 -1.1369 H 0 0 0 0 0 0 13.5382 7.7623 0.4767 H 0 0 0 0 0 0 14.4947 6.3128 0.2020 H 0 0 0 0 0 0 13.3426 4.0860 -0.2929 H 0 0 0 0 0 0 12.3863 4.7885 -1.5713 H 0 0 0 0 0 0 11.4068 3.2281 0.8364 H 0 0 0 0 0 0 11.1914 2.8548 -0.8585 H 0 0 0 0 0 0 3.7364 5.0021 0.0209 H 0 0 0 0 0 0 1.3415 4.4180 0.0530 H 0 0 0 0 0 0 2.3628 0.2250 -0.0289 H 0 0 0 0 0 0 4.7414 0.7955 -0.0609 H 0 0 0 0 0 0 0.2045 -0.3327 0.8870 H 0 0 0 0 0 0 -1.3259 -0.1307 0.0283 H 0 0 0 0 0 0 0.1742 -0.3050 -0.8881 H 0 0 0 0 0 0 10.8759 7.5050 0.6386 H 0 0 0 0 0 0 11.0965 7.1642 -1.0578 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00460368 > 2_R_25_4_1_3 > -31.7762 > 0.000105327 > 1 > 2_R_25_4_1_3 > 2_R_25_4_1_3 > ZINC00460368-243 $$$$ ZINC00463758 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 4.2954 2.7440 0.8712 C 0 0 0 0 0 0 2.9633 3.4181 1.2594 C 0 0 0 0 0 0 2.3757 4.1202 0.0092 C 0 0 0 0 0 0 3.2371 4.4819 2.3427 C 0 0 0 0 0 0 2.0187 2.3398 1.8525 C 0 0 0 0 0 0 2.3910 1.7352 2.8558 O 0 0 0 0 0 0 0.8452 2.1600 1.2076 N 0 0 0 0 0 0 -0.2033 1.3155 1.4185 C 0 0 0 0 0 0 -0.3766 0.1449 2.6072 S 0 0 0 0 0 0 -1.1425 1.6186 0.4821 N 0 0 0 0 0 0 -2.4195 1.0454 0.2406 C 0 0 0 0 0 0 -2.6004 -0.3497 0.0941 C 0 0 0 0 0 0 -3.8597 -0.8711 -0.2537 C 0 0 0 0 0 0 -4.9389 0.0005 -0.4842 C 0 0 0 0 0 0 -4.7577 1.3918 -0.3692 C 0 0 0 0 0 0 -3.5018 1.9293 -0.0075 C 0 0 0 0 0 0 -3.3403 3.2727 0.1022 N 0 0 0 0 0 0 -3.9514 4.2561 -0.7863 C 0 0 0 0 0 0 -3.6102 5.6238 -0.2001 C 0 0 0 0 0 0 -3.5484 5.3411 1.2946 C 0 0 0 0 0 0 -2.9740 3.9265 1.3575 C 0 0 0 0 0 0 4.1475 1.9711 0.1157 H 0 0 0 0 0 0 5.0076 3.4652 0.4699 H 0 0 0 0 0 0 4.7694 2.2671 1.7313 H 0 0 0 0 0 0 1.4435 4.6416 0.2328 H 0 0 0 0 0 0 3.0694 4.8699 -0.3738 H 0 0 0 0 0 0 2.1927 3.4183 -0.8061 H 0 0 0 0 0 0 3.6924 4.0415 3.2318 H 0 0 0 0 0 0 3.9167 5.2547 1.9826 H 0 0 0 0 0 0 2.3175 4.9740 2.6620 H 0 0 0 0 0 0 0.7663 2.7689 0.4142 H 0 0 0 0 0 0 -1.0629 2.5087 0.0171 H 0 0 0 0 0 0 -1.7734 -1.0289 0.2411 H 0 0 0 0 0 0 -3.9929 -1.9391 -0.3498 H 0 0 0 0 0 0 -5.9072 -0.3973 -0.7512 H 0 0 0 0 0 0 -5.6032 2.0384 -0.5447 H 0 0 0 0 0 0 -3.5865 4.1522 -1.8092 H 0 0 0 0 0 0 -5.0340 4.1272 -0.8028 H 0 0 0 0 0 0 -4.3390 6.3916 -0.4620 H 0 0 0 0 0 0 -2.6325 5.9486 -0.5581 H 0 0 0 0 0 0 -4.5561 5.3465 1.7126 H 0 0 0 0 0 0 -2.9515 6.0675 1.8470 H 0 0 0 0 0 0 -3.3532 3.3786 2.2225 H 0 0 0 0 0 0 -1.8889 3.9738 1.4471 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 M END > ZINC00463758 > 19.1587 > 5.84792e-05 > 1 > ZINC00463758-244 $$$$ ZINC00463893 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.7344 2.0442 -1.9737 C 0 0 0 0 0 0 2.4317 1.8532 -0.4825 C 0 0 0 0 0 0 1.1194 2.3806 -0.1304 N 0 0 0 0 0 0 0.8569 3.6879 0.2727 C 0 0 0 0 0 0 -0.4841 3.7935 0.5083 C 0 0 0 0 0 0 -1.0598 2.5196 0.2546 C 0 0 0 0 0 0 -0.0743 1.6634 -0.1515 C 0 0 0 0 0 0 -0.1348 0.2235 -0.5618 C 0 0 0 0 0 0 -2.4855 2.1643 0.3512 C 0 0 0 0 0 0 -3.5374 3.0066 0.3314 C 0 0 0 0 0 0 -4.9167 2.6159 0.4767 C 0 0 0 0 0 0 -5.3738 1.4860 0.6572 O 0 0 0 0 0 0 -5.6076 3.7708 0.3767 N 0 0 0 0 0 0 -4.7819 4.8229 0.1771 C 0 0 0 0 0 0 -5.0929 6.0024 0.0335 O 0 0 0 0 0 0 -3.5351 4.3653 0.1499 N 0 0 0 0 0 0 -7.0326 3.8687 0.4651 C 0 0 0 0 0 0 -7.6374 4.8497 1.2886 C 0 0 0 0 0 0 -9.0397 4.9467 1.3758 C 0 0 0 0 0 0 -9.8549 4.0644 0.6423 C 0 0 0 0 0 0 -9.2672 3.0850 -0.1791 C 0 0 0 0 0 0 -7.8653 2.9873 -0.2677 C 0 0 0 0 0 0 -10.2660 2.0054 -1.0802 Cl 0 0 0 0 0 0 1.9271 4.7243 0.3987 C 0 0 0 0 0 0 1.9970 1.5361 -2.5948 H 0 0 0 0 0 0 2.7235 3.0993 -2.2464 H 0 0 0 0 0 0 3.7163 1.6443 -2.2260 H 0 0 0 0 0 0 3.1914 2.3448 0.1248 H 0 0 0 0 0 0 2.4782 0.7972 -0.2166 H 0 0 0 0 0 0 -0.9786 4.6910 0.8471 H 0 0 0 0 0 0 0.2716 -0.4181 0.2199 H 0 0 0 0 0 0 -1.1593 -0.0938 -0.7535 H 0 0 0 0 0 0 0.4303 0.0479 -1.4765 H 0 0 0 0 0 0 -2.6935 1.1147 0.5074 H 0 0 0 0 0 0 -2.7020 4.9047 -0.0178 H 0 0 0 0 0 0 -7.0298 5.5386 1.8590 H 0 0 0 0 0 0 -9.4897 5.7005 2.0053 H 0 0 0 0 0 0 -10.9308 4.1374 0.7072 H 0 0 0 0 0 0 -7.4369 2.2262 -0.9037 H 0 0 0 0 0 0 2.4849 4.8308 -0.5313 H 0 0 0 0 0 0 1.4983 5.6974 0.6390 H 0 0 0 0 0 0 2.6277 4.4670 1.1931 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 7 1 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 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00463893 > 18.947 > 6.17762e-05 > 1 > ZINC00463893-245 $$$$ ZINC00468862 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.0846 5.8152 -0.0587 C 0 0 0 0 0 0 0.0248 4.3025 -0.0103 C 0 0 0 0 0 0 1.1033 3.5675 0.5234 C 0 0 0 0 0 0 1.0476 2.1603 0.5678 C 0 0 0 0 0 0 -0.0875 1.4787 0.0760 C 0 0 0 0 0 0 -1.1672 2.2172 -0.4546 C 0 0 0 0 0 0 -1.1102 3.6241 -0.4995 C 0 0 0 0 0 0 -0.1409 -0.0108 0.1132 C 0 0 0 0 0 0 -1.2775 -0.6102 0.3563 N 0 0 0 0 0 0 1.8787 -0.2549 -0.3932 H 0 0 0 0 0 0 -1.3693 -2.0134 0.3847 C 0 0 0 0 0 0 -2.4295 -2.5956 0.6083 O 0 0 0 0 0 0 -0.1160 -2.8074 0.1245 C 0 0 0 0 0 0 0.0970 -4.2244 0.0924 C 0 0 0 0 0 0 1.4038 -4.5387 -0.2045 C 0 0 0 0 0 0 2.3938 -3.1182 -0.4465 S 0 0 0 0 0 0 1.0199 -2.1042 -0.1369 C 0 0 0 0 0 0 1.0215 -0.7264 -0.1479 N 0 0 0 0 0 0 1.9571 -5.9204 -0.3264 C 0 0 0 0 0 0 0.8471 -6.9881 -0.4334 C 0 0 2 0 0 0 0.4346 -6.9325 -1.4424 H 0 0 0 0 0 0 -0.3105 -6.6848 0.5438 C 0 0 0 0 0 0 -0.9378 -5.2935 0.3185 C 0 0 0 0 0 0 1.4032 -8.4047 -0.2292 C 0 0 0 0 0 0 0.5151 6.1446 -1.0046 H 0 0 0 0 0 0 -0.9124 6.2469 0.0343 H 0 0 0 0 0 0 0.6968 6.2079 0.7537 H 0 0 0 0 0 0 1.9747 4.0794 0.9055 H 0 0 0 0 0 0 1.8733 1.6112 0.9952 H 0 0 0 0 0 0 -2.0413 1.7036 -0.8293 H 0 0 0 0 0 0 -1.9432 4.1769 -0.9095 H 0 0 0 0 0 0 2.6207 -5.9834 -1.1897 H 0 0 0 0 0 0 2.5751 -6.1200 0.5499 H 0 0 0 0 0 0 -1.0849 -7.4500 0.4796 H 0 0 0 0 0 0 0.0777 -6.7295 1.5624 H 0 0 0 0 0 0 -1.6012 -5.3363 -0.5460 H 0 0 0 0 0 0 -1.5698 -5.0460 1.1719 H 0 0 0 0 0 0 1.8182 -8.5297 0.7715 H 0 0 0 0 0 0 0.6243 -9.1562 -0.3618 H 0 0 0 0 0 0 2.1944 -8.6231 -0.9472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 2 0 0 0 14 23 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 17 18 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00468862 > 20_S_19_22_24_21 > 1.24764 > 7.79612e-05 > 1 > 20_S_19_22_24_21 > 20_S_19_22_24_21 > ZINC00468862-246 $$$$ ZINC00468863 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 2.6241 1.1533 -0.1156 C 0 0 0 0 0 0 1.2686 1.8251 -0.0417 C 0 0 0 0 0 0 0.1238 1.1626 -0.5300 C 0 0 0 0 0 0 -1.1374 1.7862 -0.4614 C 0 0 0 0 0 0 -1.2620 3.0788 0.0923 C 0 0 0 0 0 0 -0.1145 3.7398 0.5831 C 0 0 0 0 0 0 1.1465 3.1149 0.5150 C 0 0 0 0 0 0 -2.5943 3.7453 0.1547 C 0 0 0 0 0 0 -3.6627 3.0312 0.3972 N 0 0 0 0 0 0 -1.8453 5.6429 -0.3280 H 0 0 0 0 0 0 -4.9377 3.6228 0.4490 C 0 0 0 0 0 0 -5.9546 2.9679 0.6724 O 0 0 0 0 0 0 -5.0360 5.1075 0.2145 C 0 0 0 0 0 0 -6.1777 5.9742 0.2090 C 0 0 0 0 0 0 -5.8299 7.2765 -0.0698 C 0 0 0 0 0 0 -4.1112 7.4683 -0.3269 S 0 0 0 0 0 0 -3.8771 5.7715 -0.0480 C 0 0 0 0 0 0 -2.6675 5.1127 -0.0828 N 0 0 0 0 0 0 -6.7782 8.4264 -0.1625 C 0 0 0 0 0 0 -8.2484 7.9660 -0.2618 C 0 0 1 0 0 0 -8.4082 7.5943 -1.2755 H 0 0 0 0 0 0 -8.5272 6.7885 0.6988 C 0 0 0 0 0 0 -7.6096 5.5749 0.4435 C 0 0 0 0 0 0 -9.2227 9.1296 -0.0279 C 0 0 0 0 0 0 3.1096 1.3890 -1.0628 H 0 0 0 0 0 0 3.2708 1.4887 0.6957 H 0 0 0 0 0 0 2.5258 0.0700 -0.0397 H 0 0 0 0 0 0 0.2051 0.1736 -0.9575 H 0 0 0 0 0 0 -2.0113 1.2717 -0.8355 H 0 0 0 0 0 0 -0.1958 4.7205 1.0279 H 0 0 0 0 0 0 2.0176 3.6277 0.8965 H 0 0 0 0 0 0 -6.5244 9.0532 -1.0182 H 0 0 0 0 0 0 -6.6478 9.0497 0.7229 H 0 0 0 0 0 0 -9.5706 6.4768 0.6405 H 0 0 0 0 0 0 -8.3695 7.1335 1.7217 H 0 0 0 0 0 0 -7.9743 5.0277 -0.4264 H 0 0 0 0 0 0 -7.6865 4.8875 1.2864 H 0 0 0 0 0 0 -9.1227 9.5369 0.9788 H 0 0 0 0 0 0 -9.0424 9.9406 -0.7343 H 0 0 0 0 0 0 -10.2570 8.8085 -0.1549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 2 0 0 0 14 23 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 17 18 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00468863 > 20_R_19_22_24_21 > 1.24764 > 5.48911e-05 > 1 > 20_R_19_22_24_21 > 20_R_19_22_24_21 > ZINC00468863-247 $$$$ ZINC00468970 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.9386 4.1444 0.3628 C 0 0 0 0 0 0 4.5369 4.5799 0.1095 C 0 0 0 0 0 0 3.9554 5.7845 -0.1711 C 0 0 0 0 0 0 2.5621 5.5303 -0.3112 C 0 0 0 0 0 0 2.3898 4.1895 -0.0988 C 0 0 0 0 0 0 3.5934 3.5996 0.1527 O 0 0 0 0 0 0 1.1927 3.3438 -0.1210 C 0 0 0 0 0 0 1.3175 2.0474 -0.2366 N 0 0 0 0 0 0 -0.1351 4.9485 0.1293 H 0 0 0 0 0 0 0.1911 1.2063 -0.2489 C 0 0 0 0 0 0 0.2870 -0.0157 -0.3510 O 0 0 0 0 0 0 -1.1675 1.8460 -0.1289 C 0 0 0 0 0 0 -2.4744 1.2577 -0.1164 C 0 0 0 0 0 0 -3.4613 2.2042 0.0313 C 0 0 0 0 0 0 -2.8177 3.8253 0.1525 S 0 0 0 0 0 0 -1.2059 3.2007 -0.0013 C 0 0 0 0 0 0 -0.0509 3.9518 0.0050 N 0 0 0 0 0 0 -4.9278 1.9287 0.0978 C 0 0 0 0 0 0 -5.2511 0.4255 0.3165 C 0 0 2 0 0 0 -4.9881 0.2184 1.3556 H 0 0 0 0 0 0 -4.2928 -0.4509 -0.5363 C 0 0 0 0 0 0 -2.8034 -0.2046 -0.2217 C 0 0 0 0 0 0 -6.7676 0.0643 0.1583 C 0 0 0 0 0 0 -7.2454 0.1685 -1.3059 C 0 0 0 0 0 0 -7.0281 -1.3750 0.6536 C 0 0 0 0 0 0 -7.6355 1.0018 1.0251 C 0 0 0 0 0 0 6.0328 3.7106 1.3584 H 0 0 0 0 0 0 6.2444 3.3913 -0.3635 H 0 0 0 0 0 0 6.6291 4.9846 0.2916 H 0 0 0 0 0 0 4.4699 6.7294 -0.2693 H 0 0 0 0 0 0 1.7844 6.2406 -0.5455 H 0 0 0 0 0 0 -5.3629 2.5276 0.8978 H 0 0 0 0 0 0 -5.3782 2.2817 -0.8287 H 0 0 0 0 0 0 -4.4963 -1.5132 -0.4157 H 0 0 0 0 0 0 -4.4562 -0.2259 -1.5904 H 0 0 0 0 0 0 -2.1950 -0.6832 -0.9895 H 0 0 0 0 0 0 -2.5484 -0.6977 0.7170 H 0 0 0 0 0 0 -6.7152 -0.5245 -1.9590 H 0 0 0 0 0 0 -8.3062 -0.0710 -1.3896 H 0 0 0 0 0 0 -7.1151 1.1703 -1.7134 H 0 0 0 0 0 0 -6.6577 -1.5227 1.6688 H 0 0 0 0 0 0 -8.0942 -1.6053 0.6631 H 0 0 0 0 0 0 -6.5590 -2.1254 0.0183 H 0 0 0 0 0 0 -7.6114 2.0314 0.6678 H 0 0 0 0 0 0 -8.6826 0.6967 1.0179 H 0 0 0 0 0 0 -7.3057 1.0031 2.0648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 2 0 0 0 13 22 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 16 17 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00468970 > 19_S_23_18_21_20 > 2.20272 > 7.17391e-05 > 1 > 19_S_23_18_21_20 > 19_S_23_18_21_20 > ZINC00468970-248 $$$$ ZINC00468971 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 7.6094 -5.3474 -9.5103 C 0 0 0 0 0 0 7.6013 -4.3817 -8.3762 C 0 0 0 0 0 0 8.5202 -3.5039 -7.8732 C 0 0 0 0 0 0 7.8961 -2.8675 -6.7637 C 0 0 0 0 0 0 6.6371 -3.3960 -6.6720 C 0 0 0 0 0 0 6.4510 -4.3276 -7.6505 O 0 0 0 0 0 0 5.5401 -3.1467 -5.7322 C 0 0 0 0 0 0 4.5681 -4.0148 -5.6262 N 0 0 0 0 0 0 6.2919 -1.2913 -5.1054 H 0 0 0 0 0 0 3.4947 -3.8010 -4.7439 C 0 0 0 0 0 0 2.5679 -4.6021 -4.6333 O 0 0 0 0 0 0 3.5006 -2.5402 -3.9194 C 0 0 0 0 0 0 2.5621 -2.0598 -2.9485 C 0 0 0 0 0 0 2.9355 -0.8401 -2.4342 C 0 0 0 0 0 0 4.4360 -0.2591 -3.1182 S 0 0 0 0 0 0 4.5447 -1.6859 -4.1003 C 0 0 0 0 0 0 5.5567 -1.9711 -4.9908 N 0 0 0 0 0 0 2.1752 -0.0561 -1.4152 C 0 0 0 0 0 0 0.7280 -0.5794 -1.2064 C 0 0 1 0 0 0 0.1778 -0.2814 -2.1010 H 0 0 0 0 0 0 0.7214 -2.1330 -1.2139 C 0 0 0 0 0 0 1.2931 -2.7362 -2.5128 C 0 0 0 0 0 0 -0.0183 0.0627 0.0126 C 0 0 0 0 0 0 0.0633 1.6027 -0.0592 C 0 0 0 0 0 0 0.5657 -0.3966 1.3657 C 0 0 0 0 0 0 -1.5165 -0.3101 -0.0221 C 0 0 0 0 0 0 7.4231 -6.3606 -9.1537 H 0 0 0 0 0 0 6.8344 -5.0969 -10.2346 H 0 0 0 0 0 0 8.5703 -5.3401 -10.0245 H 0 0 0 0 0 0 9.5190 -3.3445 -8.2529 H 0 0 0 0 0 0 8.3197 -2.1206 -6.1103 H 0 0 0 0 0 0 2.1569 0.9908 -1.7179 H 0 0 0 0 0 0 2.7303 -0.0945 -0.4791 H 0 0 0 0 0 0 1.3273 -2.4905 -0.3812 H 0 0 0 0 0 0 -0.2775 -2.5370 -1.0604 H 0 0 0 0 0 0 0.5501 -2.6494 -3.3064 H 0 0 0 0 0 0 1.4553 -3.8044 -2.3663 H 0 0 0 0 0 0 1.0807 1.9675 0.0828 H 0 0 0 0 0 0 -0.2927 1.9769 -1.0199 H 0 0 0 0 0 0 -0.5441 2.0714 0.7161 H 0 0 0 0 0 0 0.0423 0.0748 2.1984 H 0 0 0 0 0 0 0.4728 -1.4733 1.5065 H 0 0 0 0 0 0 1.6194 -0.1405 1.4699 H 0 0 0 0 0 0 -1.9702 -0.0580 -0.9814 H 0 0 0 0 0 0 -1.6858 -1.3716 0.1547 H 0 0 0 0 0 0 -2.0763 0.2214 0.7485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 2 0 0 0 13 22 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 16 17 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00468971 > 19_R_23_18_21_20 > 2.20272 > 0.000120315 > 1 > 19_R_23_18_21_20 > 19_R_23_18_21_20 > ZINC00468971-249 $$$$ ZINC00469483 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.3459 4.3696 0.1504 C 0 0 0 0 0 0 -5.6068 3.2294 -0.6328 C 0 0 0 0 0 0 -4.6918 2.1584 -0.6443 C 0 0 0 0 0 0 -3.5035 2.2225 0.1167 C 0 0 0 0 0 0 -3.2584 3.3650 0.9170 C 0 0 0 0 0 0 -4.1747 4.4354 0.9287 C 0 0 0 0 0 0 -2.5425 1.0671 0.0967 C 0 0 0 0 0 0 -2.9749 -0.0806 0.0126 O 0 0 0 0 0 0 -1.2494 1.4562 0.1011 N 0 0 0 0 0 0 -0.0846 0.7507 0.1274 C 0 0 0 0 0 0 0.1280 -0.9072 0.2578 S 0 0 0 0 0 0 0.9380 1.6455 0.0501 N 0 0 0 0 0 0 2.3710 1.3363 0.0856 C 0 0 0 0 0 0 2.9113 1.2713 1.5379 C 0 0 0 0 0 0 4.3934 0.8408 1.4994 C 0 0 0 0 0 0 5.2096 1.8810 0.7008 C 0 0 0 0 0 0 5.0970 3.2593 1.3877 C 0 0 0 0 0 0 3.6153 3.6920 1.4297 C 0 0 0 0 0 0 2.7988 2.6518 2.2269 C 0 0 0 0 0 0 3.0684 3.7886 -0.0108 C 0 0 0 0 0 0 3.1762 2.4044 -0.6955 C 0 0 0 0 0 0 4.6596 1.9765 -0.7397 C 0 0 0 0 0 0 -6.0513 5.1884 0.1628 H 0 0 0 0 0 0 -6.5119 3.1721 -1.2207 H 0 0 0 0 0 0 -4.9021 1.2805 -1.2407 H 0 0 0 0 0 0 -2.3799 3.4244 1.5435 H 0 0 0 0 0 0 -3.9866 5.3045 1.5432 H 0 0 0 0 0 0 -1.1680 2.4552 0.0754 H 0 0 0 0 0 0 0.7305 2.6259 -0.0335 H 0 0 0 0 0 0 2.5428 0.3766 -0.4046 H 0 0 0 0 0 0 2.3472 0.5324 2.1091 H 0 0 0 0 0 0 4.7864 0.7465 2.5125 H 0 0 0 0 0 0 4.4863 -0.1460 1.0432 H 0 0 0 0 0 0 6.2562 1.5748 0.6706 H 0 0 0 0 0 0 5.6931 3.9988 0.8511 H 0 0 0 0 0 0 5.5063 3.2120 2.3979 H 0 0 0 0 0 0 3.5374 4.6656 1.9156 H 0 0 0 0 0 0 3.1697 2.5882 3.2507 H 0 0 0 0 0 0 1.7561 2.9602 2.3040 H 0 0 0 0 0 0 3.6357 4.5292 -0.5762 H 0 0 0 0 0 0 2.0382 4.1436 -0.0025 H 0 0 0 0 0 0 2.7999 2.4705 -1.7174 H 0 0 0 0 0 0 4.7610 1.0155 -1.2463 H 0 0 0 0 0 0 5.2437 2.6912 -1.3209 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 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 22 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC00469483 > 28.7236 > 9.96903e-05 > 1 > ZINC00469483-250 $$$$ ZINC00470790 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 0.6422 11.8909 -3.4057 C 0 0 0 0 0 0 0.1531 11.9617 -2.0896 C 0 0 0 0 0 0 -0.1355 10.7786 -1.3863 C 0 0 0 0 0 0 0.0679 9.5298 -2.0035 C 0 0 0 0 0 0 0.5641 9.4220 -3.3425 C 0 0 0 0 0 0 0.8416 10.6368 -4.0142 C 0 0 0 0 0 0 0.6929 8.0439 -3.7636 C 0 0 0 0 0 0 0.3144 7.1557 -2.7827 C 0 0 0 0 0 0 -0.2255 7.9396 -1.3160 S 0 0 0 0 0 0 0.2508 5.6787 -2.7944 C 0 0 0 0 0 0 -0.0083 5.0598 -3.8231 O 0 0 0 0 0 0 0.5274 5.0668 -1.6360 N 0 0 0 0 0 0 0.5110 3.6261 -1.4132 C 0 0 0 0 0 0 1.4121 3.2465 -0.2120 C 0 0 0 0 0 0 1.4572 1.7076 -0.0848 C 0 0 0 0 0 0 0.0296 1.1703 0.1611 C 0 0 0 0 0 0 -0.5296 1.7733 1.4680 C 0 0 0 0 0 0 -0.5728 3.3119 1.3456 C 0 0 0 0 0 0 0.8548 3.8473 1.1016 C 0 0 0 0 0 0 -1.4857 3.7082 0.1648 C 0 0 0 0 0 0 -0.9242 3.1049 -1.1448 C 0 0 0 0 0 0 -0.8846 1.5662 -1.0196 C 0 0 0 0 0 0 1.2767 7.6863 -5.3247 Cl 0 0 0 0 0 0 0.8641 12.7984 -3.9504 H 0 0 0 0 0 0 -0.0018 12.9248 -1.6217 H 0 0 0 0 0 0 -0.5139 10.8240 -0.3756 H 0 0 0 0 0 0 1.2161 10.5866 -5.0259 H 0 0 0 0 0 0 0.7321 5.6535 -0.8441 H 0 0 0 0 0 0 0.9053 3.1429 -2.3105 H 0 0 0 0 0 0 2.4243 3.6159 -0.3826 H 0 0 0 0 0 0 2.1175 1.4143 0.7324 H 0 0 0 0 0 0 1.8762 1.2653 -0.9898 H 0 0 0 0 0 0 0.0603 0.0833 0.2473 H 0 0 0 0 0 0 -1.5280 1.3816 1.6678 H 0 0 0 0 0 0 0.0897 1.4779 2.3161 H 0 0 0 0 0 0 -0.9682 3.7372 2.2691 H 0 0 0 0 0 0 1.5022 3.5814 1.9383 H 0 0 0 0 0 0 0.8488 4.9366 1.0618 H 0 0 0 0 0 0 -2.5008 3.3482 0.3368 H 0 0 0 0 0 0 -1.5609 4.7934 0.0877 H 0 0 0 0 0 0 -1.5744 3.3735 -1.9790 H 0 0 0 0 0 0 -0.5201 1.1220 -1.9470 H 0 0 0 0 0 0 -1.8908 1.1735 -0.8682 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 9 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 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC00470790 > 21.8553 > 9.20796e-05 > 1 > ZINC00470790-251 $$$$ ZINC00476984 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.6302 5.7372 5.1471 C 0 0 0 0 0 0 -0.6133 4.6448 4.2443 O 0 0 0 0 0 0 -1.7252 3.9095 4.0665 C 0 0 0 0 0 0 -2.7647 4.1502 4.6886 O 0 0 0 0 0 0 -1.5615 2.7842 3.1234 C 0 0 0 0 0 0 -0.6327 2.7381 2.0067 C 0 0 0 0 0 0 -0.6855 1.5204 1.3540 C 0 0 0 0 0 0 -1.9024 0.4809 2.0212 S 0 0 0 0 0 0 -2.3390 1.6424 3.2464 C 0 0 0 0 0 0 -3.3227 1.4251 4.1666 N 0 0 0 0 0 0 -4.0111 0.3082 4.4641 C 0 0 0 0 0 0 -3.7865 -0.8017 3.9847 O 0 0 0 0 0 0 -5.0547 0.4449 5.5054 C 0 0 0 0 0 0 -5.7111 -0.5234 6.2211 C 0 0 0 0 0 0 -6.6737 0.0033 7.1336 C 0 0 0 0 0 0 -6.7473 1.3718 7.0981 C 0 0 0 0 0 0 -5.6350 2.0426 5.9345 S 0 0 0 0 0 0 0.0717 1.0123 0.1664 C 0 0 0 0 0 0 -0.4526 1.5284 -1.1900 C 0 0 0 0 0 0 -1.0265 2.9606 -1.1916 C 0 0 0 0 0 0 0.0015 4.0874 -0.9906 C 0 0 0 0 0 0 0.9298 3.9770 0.2359 C 0 0 0 0 0 0 0.2578 3.9180 1.6263 C 0 0 0 0 0 0 0.3465 6.2202 5.1641 H 0 0 0 0 0 0 -1.3723 6.4782 4.8470 H 0 0 0 0 0 0 -0.8623 5.4016 6.1588 H 0 0 0 0 0 0 -3.5910 2.2389 4.7041 H 0 0 0 0 0 0 -5.5257 -1.5826 6.1118 H 0 0 0 0 0 0 -7.2703 -0.6341 7.7707 H 0 0 0 0 0 0 -7.3864 2.0256 7.6748 H 0 0 0 0 0 0 0.0187 -0.0773 0.1507 H 0 0 0 0 0 0 1.1346 1.2005 0.2888 H 0 0 0 0 0 0 0.3139 1.4139 -1.9569 H 0 0 0 0 0 0 -1.2683 0.8694 -1.4906 H 0 0 0 0 0 0 -1.5176 3.1265 -2.1512 H 0 0 0 0 0 0 -1.8285 3.0503 -0.4584 H 0 0 0 0 0 0 0.6252 4.1490 -1.8833 H 0 0 0 0 0 0 -0.5344 5.0363 -0.9437 H 0 0 0 0 0 0 1.6574 3.1820 0.1082 H 0 0 0 0 0 0 1.5492 4.8747 0.2305 H 0 0 0 0 0 0 1.0552 3.9970 2.3661 H 0 0 0 0 0 0 -0.3174 4.8397 1.7171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 10 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 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00476984 > 30.4756 > 5.98184e-05 > 1 > ZINC00476984-252 $$$$ ZINC00477624 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.8305 2.0833 -2.4278 C 0 0 0 0 0 0 -2.2393 1.5441 -1.1167 C 0 0 1 0 0 0 -2.4778 0.4808 -1.0582 H 0 0 0 0 0 0 -0.6977 1.6513 -1.1057 C 0 0 0 0 0 0 -0.0908 1.0464 0.1709 C 0 0 0 0 0 0 -0.8315 1.4917 1.3855 C 0 0 0 0 0 0 -2.0975 2.0246 1.3908 C 0 0 0 0 0 0 -2.5214 2.3649 2.7172 C 0 0 0 0 0 0 -1.5894 2.0882 3.6683 C 0 0 0 0 0 0 -0.1435 1.4041 2.9861 S 0 0 0 0 0 0 -1.7907 2.3332 4.9737 N 0 0 0 0 0 0 -1.0607 2.1017 5.6328 H 0 0 0 0 0 0 -2.9276 2.8934 5.4670 C 0 0 0 0 0 0 -2.9674 3.1107 7.1218 S 0 0 0 0 0 0 -3.9117 3.2073 4.5333 N 0 0 0 0 0 0 -3.8059 2.9699 3.1820 C 0 0 0 0 0 0 -4.7051 3.2121 2.3718 O 0 0 0 0 0 0 -5.1338 3.9430 4.9570 C 0 0 0 0 0 0 -5.0880 5.4332 4.6343 C 0 0 0 0 0 0 -4.3182 6.3103 5.4277 C 0 0 0 0 0 0 -4.2681 7.6845 5.1237 C 0 0 0 0 0 0 -4.9872 8.1900 4.0240 C 0 0 0 0 0 0 -5.7578 7.3199 3.2295 C 0 0 0 0 0 0 -5.8090 5.9460 3.5347 C 0 0 0 0 0 0 -2.8823 2.2238 0.1184 C 0 0 0 0 0 0 -2.4262 1.5530 -3.2905 H 0 0 0 0 0 0 -3.9143 1.9634 -2.4481 H 0 0 0 0 0 0 -2.6115 3.1438 -2.5573 H 0 0 0 0 0 0 -0.4190 2.7045 -1.1655 H 0 0 0 0 0 0 -0.2665 1.1688 -1.9836 H 0 0 0 0 0 0 -0.1283 -0.0420 0.1128 H 0 0 0 0 0 0 0.9629 1.3166 0.2486 H 0 0 0 0 0 0 -6.0087 3.5077 4.4695 H 0 0 0 0 0 0 -5.3838 3.8328 6.0109 H 0 0 0 0 0 0 -3.7665 5.9370 6.2779 H 0 0 0 0 0 0 -3.6788 8.3508 5.7369 H 0 0 0 0 0 0 -4.9489 9.2442 3.7908 H 0 0 0 0 0 0 -6.3095 7.7048 2.3842 H 0 0 0 0 0 0 -6.3971 5.2849 2.9137 H 0 0 0 0 0 0 -2.9734 3.2949 -0.0672 H 0 0 0 0 0 0 -3.9026 1.8567 0.2358 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00477624 > 2_S_25_4_1_3 > 10.9687 > 9.90278e-05 > 1 > 2_S_25_4_1_3 > 2_S_25_4_1_3 > ZINC00477624-253 $$$$ ZINC00477625 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.5451 -4.9147 -4.6657 C 0 0 0 0 0 0 1.1920 -3.5850 -5.0811 C 0 0 2 0 0 0 0.4426 -3.0076 -5.6252 H 0 0 0 0 0 0 2.3699 -3.8094 -6.0560 C 0 0 0 0 0 0 2.9767 -2.4810 -6.5372 C 0 0 0 0 0 0 3.1744 -1.5334 -5.4034 C 0 0 0 0 0 0 2.5640 -1.6272 -4.1764 C 0 0 0 0 0 0 2.9718 -0.5677 -3.3016 C 0 0 0 0 0 0 3.8599 0.2902 -3.8716 C 0 0 0 0 0 0 4.2504 -0.1641 -5.5043 S 0 0 0 0 0 0 4.3609 1.3532 -3.2207 N 0 0 0 0 0 0 5.0173 1.9546 -3.6988 H 0 0 0 0 0 0 4.0201 1.6835 -1.9461 C 0 0 0 0 0 0 4.7516 3.0536 -1.3339 S 0 0 0 0 0 0 3.1137 0.8360 -1.3146 N 0 0 0 0 0 0 2.5734 -0.2918 -1.8886 C 0 0 0 0 0 0 1.8160 -1.0661 -1.2964 O 0 0 0 0 0 0 2.5845 1.1804 0.0328 C 0 0 0 0 0 0 1.1844 1.7846 -0.0018 C 0 0 0 0 0 0 0.0628 1.0036 0.3502 C 0 0 0 0 0 0 -1.2311 1.5577 0.3070 C 0 0 0 0 0 0 -1.4111 2.8976 -0.0862 C 0 0 0 0 0 0 -0.2956 3.6822 -0.4361 C 0 0 0 0 0 0 0.9980 3.1272 -0.3943 C 0 0 0 0 0 0 1.6068 -2.7449 -3.8471 C 0 0 0 0 0 0 1.2502 -5.5506 -4.1293 H 0 0 0 0 0 0 -0.3129 -4.7467 -4.0138 H 0 0 0 0 0 0 0.1919 -5.4701 -5.5351 H 0 0 0 0 0 0 2.0578 -4.4047 -6.9149 H 0 0 0 0 0 0 3.1421 -4.3871 -5.5458 H 0 0 0 0 0 0 2.3131 -2.0212 -7.2704 H 0 0 0 0 0 0 3.9227 -2.6648 -7.0477 H 0 0 0 0 0 0 3.2240 1.8433 0.6133 H 0 0 0 0 0 0 2.5619 0.2836 0.6555 H 0 0 0 0 0 0 0.1898 -0.0286 0.6455 H 0 0 0 0 0 0 -2.0854 0.9530 0.5746 H 0 0 0 0 0 0 -2.4035 3.3233 -0.1181 H 0 0 0 0 0 0 -0.4310 4.7115 -0.7349 H 0 0 0 0 0 0 1.8455 3.7421 -0.6595 H 0 0 0 0 0 0 0.7106 -2.3515 -3.3653 H 0 0 0 0 0 0 2.0766 -3.3970 -3.1096 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00477625 > 2_R_25_4_1_3 > 10.9449 > 0.000100361 > 1 > 2_R_25_4_1_3 > 2_R_25_4_1_3 > ZINC00477625-254 $$$$ ZINC00479431 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.7049 4.5183 -1.0191 C 0 0 0 0 0 0 0.1872 3.3189 -0.2524 C 0 0 0 0 0 0 1.0762 2.5109 0.4844 C 0 0 0 0 0 0 0.5903 1.4053 1.2072 C 0 0 0 0 0 0 -0.7839 1.0964 1.1866 C 0 0 0 0 0 0 -1.6823 1.8882 0.4314 C 0 0 0 0 0 0 -1.1879 3.0075 -0.2734 C 0 0 0 0 0 0 -3.1524 1.5784 0.3999 C 0 0 0 0 0 0 -3.9674 2.4986 0.3716 O 0 0 0 0 0 0 -3.4101 0.2548 0.3299 N 0 0 0 0 0 0 -4.5764 -0.4485 0.3198 C 0 0 0 0 0 0 -6.1426 0.1260 0.4866 S 0 0 0 0 0 0 -4.2600 -1.7635 0.1677 N 0 0 0 0 0 0 -5.2001 -2.8887 0.1424 C 0 0 0 0 0 0 -5.5052 -3.4176 1.5680 C 0 0 0 0 0 0 -6.5756 -4.5257 1.4700 C 0 0 0 0 0 0 -6.0363 -5.6853 0.6036 C 0 0 0 0 0 0 -4.7620 -6.2640 1.2558 C 0 0 0 0 0 0 -3.6897 -5.1574 1.3573 C 0 0 0 0 0 0 -4.2289 -3.9975 2.2222 C 0 0 0 0 0 0 -3.3536 -4.6379 -0.0571 C 0 0 0 0 0 0 -4.6310 -4.0524 -0.7068 C 0 0 0 0 0 0 -5.6997 -5.1626 -0.8107 C 0 0 0 0 0 0 0.9600 4.2321 -2.0396 H 0 0 0 0 0 0 -0.0475 5.3067 -1.0613 H 0 0 0 0 0 0 1.5955 4.9310 -0.5443 H 0 0 0 0 0 0 2.1316 2.7431 0.5076 H 0 0 0 0 0 0 1.2739 0.8006 1.7861 H 0 0 0 0 0 0 -1.1389 0.2597 1.7710 H 0 0 0 0 0 0 -1.8744 3.6287 -0.8336 H 0 0 0 0 0 0 -2.5634 -0.2790 0.2708 H 0 0 0 0 0 0 -3.2957 -2.0302 0.0668 H 0 0 0 0 0 0 -6.1309 -2.5675 -0.3282 H 0 0 0 0 0 0 -5.8955 -2.6080 2.1866 H 0 0 0 0 0 0 -6.8392 -4.8861 2.4651 H 0 0 0 0 0 0 -7.4936 -4.1242 1.0380 H 0 0 0 0 0 0 -6.7941 -6.4666 0.5314 H 0 0 0 0 0 0 -4.3859 -7.1040 0.6702 H 0 0 0 0 0 0 -4.9916 -6.6604 2.2459 H 0 0 0 0 0 0 -2.7904 -5.5676 1.8186 H 0 0 0 0 0 0 -4.4551 -4.3532 3.2283 H 0 0 0 0 0 0 -3.4708 -3.2232 2.3410 H 0 0 0 0 0 0 -2.9631 -5.4514 -0.6702 H 0 0 0 0 0 0 -2.5603 -3.8924 -0.0090 H 0 0 0 0 0 0 -4.4001 -3.6931 -1.7107 H 0 0 0 0 0 0 -6.5989 -4.7777 -1.2942 H 0 0 0 0 0 0 -5.3401 -5.9780 -1.4395 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 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 M END > ZINC00479431 > 26.4836 > 0.000126833 > 1 > ZINC00479431-255 $$$$ ZINC00484743 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -2.4028 -0.3163 -0.6808 C 0 0 0 0 0 0 -3.5603 -1.1200 -0.6474 C 0 0 0 0 0 0 -4.7268 -0.6530 -0.0133 C 0 0 0 0 0 0 -4.7398 0.6215 0.5825 C 0 0 0 0 0 0 -3.5838 1.4268 0.5495 C 0 0 0 0 0 0 -2.4021 0.9605 -0.0689 C 0 0 0 0 0 0 -1.1847 1.8413 -0.1060 C 0 0 0 0 0 0 -1.2939 3.0653 -0.1600 O 0 0 0 0 0 0 -0.0144 1.1949 -0.0047 N 0 0 0 0 0 0 1.1987 1.7982 -0.0214 N 0 0 0 0 0 0 2.2675 1.0891 0.0972 C 0 0 0 0 0 0 2.3419 -0.4245 0.2640 C 0 0 0 0 0 0 3.1678 -1.0065 -0.9091 C 0 0 0 0 0 0 4.5801 -0.3724 -0.9261 C 0 0 2 0 0 0 5.2999 -0.6831 0.4057 C 0 0 0 0 0 0 4.4838 -0.1010 1.5818 C 0 0 2 0 0 0 3.0717 -0.7355 1.5936 C 0 0 0 0 0 0 4.3516 1.4318 1.4090 C 0 0 0 0 0 0 3.6279 1.7501 0.0782 C 0 0 0 0 0 0 4.4479 1.1609 -1.0951 C 0 0 0 0 0 0 -6.3809 -1.8092 0.0336 Br 0 0 0 0 0 0 -1.5260 -0.6838 -1.1939 H 0 0 0 0 0 0 -3.5619 -2.0940 -1.1145 H 0 0 0 0 0 0 -5.6391 0.9816 1.0604 H 0 0 0 0 0 0 -3.6017 2.4096 1.0009 H 0 0 0 0 0 0 -0.0126 0.1944 0.0996 H 0 0 0 0 0 0 1.3607 -0.8955 0.2780 H 0 0 0 0 0 0 2.6613 -0.8194 -1.8576 H 0 0 0 0 0 0 3.2446 -2.0904 -0.8143 H 0 0 0 0 0 0 5.1560 -0.7829 -1.7567 H 0 0 0 0 0 0 6.3058 -0.2606 0.3986 H 0 0 0 0 0 0 5.4227 -1.7604 0.5270 H 0 0 0 0 0 0 4.9915 -0.3199 2.5222 H 0 0 0 0 0 0 3.1463 -1.8139 1.7391 H 0 0 0 0 0 0 2.4960 -0.3540 2.4388 H 0 0 0 0 0 0 5.3368 1.8995 1.4212 H 0 0 0 0 0 0 3.8021 1.8612 2.2486 H 0 0 0 0 0 0 3.5278 2.8300 -0.0424 H 0 0 0 0 0 0 3.9676 1.3968 -2.0463 H 0 0 0 0 0 0 5.4351 1.6231 -1.1317 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC00484743 > 45.2966 > 0.000119724 > 1 > 14_R_13_20_15_30 > 16_S_17_18_15_33 > 14_R_13_20_15_30 > 16_S_17_18_15_33 > ZINC00484743-256 $$$$ ZINC00486134 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.1774 -1.3987 -0.2694 C 0 0 0 0 0 0 1.4074 -0.1217 -0.1338 C 0 0 0 0 0 0 0.0075 0.0875 -0.0989 C 0 0 0 0 0 0 -0.1542 1.4121 0.0304 C 0 0 0 0 0 0 1.0906 2.0208 0.0771 N 0 0 0 0 0 0 2.0492 1.0418 -0.0261 N 0 0 0 0 0 0 1.4148 3.4309 0.2059 C 0 0 0 0 0 0 0.2986 4.6722 0.3258 S 0 0 0 0 0 0 2.7562 3.6090 0.2159 N 0 0 0 0 0 0 3.4579 4.8822 0.3167 C 0 0 0 0 0 0 4.9603 4.7211 0.1696 C 0 0 0 0 0 0 5.8278 5.4386 1.0195 C 0 0 0 0 0 0 7.2235 5.2987 0.8905 C 0 0 0 0 0 0 7.7585 4.4433 -0.0919 C 0 0 0 0 0 0 6.8972 3.7299 -0.9472 C 0 0 0 0 0 0 5.5015 3.8691 -0.8188 C 0 0 0 0 0 0 -1.5832 1.8355 0.0751 C 0 0 0 0 0 0 -2.3289 0.4908 -0.0591 C 0 0 2 0 0 0 -3.1767 0.3565 0.6101 H 0 0 0 0 0 0 -1.2930 -0.6248 -0.1598 C 0 0 1 0 0 0 -1.3911 -1.4660 0.5241 H 0 0 0 0 0 0 -2.2792 -0.4157 -1.2867 C 0 0 0 0 0 0 -1.8466 0.1547 -2.6306 C 0 0 0 0 0 0 -3.3645 -1.4554 -1.4932 C 0 0 0 0 0 0 2.8383 -1.3659 -1.1354 H 0 0 0 0 0 0 2.7899 -1.5803 0.6135 H 0 0 0 0 0 0 1.5079 -2.2497 -0.3929 H 0 0 0 0 0 0 3.2905 2.7511 0.1538 H 0 0 0 0 0 0 3.1076 5.5618 -0.4618 H 0 0 0 0 0 0 3.2275 5.3449 1.2777 H 0 0 0 0 0 0 5.4273 6.0981 1.7761 H 0 0 0 0 0 0 7.8842 5.8484 1.5453 H 0 0 0 0 0 0 8.8291 4.3367 -0.1910 H 0 0 0 0 0 0 7.3071 3.0769 -1.7042 H 0 0 0 0 0 0 4.8515 3.3227 -1.4875 H 0 0 0 0 0 0 -1.8259 2.3123 1.0248 H 0 0 0 0 0 0 -1.8421 2.5053 -0.7451 H 0 0 0 0 0 0 -1.4835 -0.6426 -3.2794 H 0 0 0 0 0 0 -2.6868 0.6459 -3.1220 H 0 0 0 0 0 0 -1.0452 0.8849 -2.5250 H 0 0 0 0 0 0 -3.6927 -1.8672 -0.5383 H 0 0 0 0 0 0 -4.2288 -1.0110 -1.9878 H 0 0 0 0 0 0 -2.9935 -2.2757 -2.1085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00486134 > 18_R_22_20_17_19 > 20_S_3_22_18_21 > 30.6341 > 8.44571e-05 > 1 > 18_R_22_20_17_19 > 20_S_3_22_18_21 > 18_R_22_20_17_19 > 20_S_3_22_18_21 > ZINC00486134-257 $$$$ ZINC00486389 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.9982 0.7762 0.6733 C 0 0 0 0 0 0 -0.8703 1.7659 0.8801 C 0 0 0 0 0 0 0.4701 1.3490 0.7557 C 0 0 0 0 0 0 1.5166 2.2660 0.9676 C 0 0 0 0 0 0 1.2270 3.6050 1.2954 C 0 0 0 0 0 0 -0.1163 4.0386 1.4050 C 0 0 0 0 0 0 -1.1586 3.1058 1.2113 C 0 0 0 0 0 0 -0.4469 5.4605 1.7610 C 0 0 0 0 0 0 -1.4101 5.6964 2.4875 O 0 0 0 0 0 0 0.3574 6.3568 1.1496 N 0 0 0 0 0 0 0.4178 7.7174 1.2037 C 0 0 0 0 0 0 -0.4782 8.7569 2.1689 S 0 0 0 0 0 0 1.3973 8.1155 0.3434 N 0 0 0 0 0 0 1.7851 9.4357 -0.0158 C 0 0 0 0 0 0 0.8508 10.3448 -0.5628 C 0 0 0 0 0 0 1.2586 11.6285 -0.9759 C 0 0 0 0 0 0 2.6128 11.9996 -0.8648 C 0 0 0 0 0 0 3.5522 11.0914 -0.3420 C 0 0 0 0 0 0 3.1480 9.8070 0.0793 C 0 0 0 0 0 0 4.1821 8.8507 0.6470 C 0 0 0 0 0 0 0.2429 12.6012 -1.5386 C 0 0 0 0 0 0 -2.2659 0.3087 1.6212 H 0 0 0 0 0 0 -2.8834 1.2724 0.2740 H 0 0 0 0 0 0 -1.7079 -0.0075 -0.0269 H 0 0 0 0 0 0 0.7005 0.3218 0.5103 H 0 0 0 0 0 0 2.5427 1.9360 0.8886 H 0 0 0 0 0 0 2.0458 4.2848 1.4813 H 0 0 0 0 0 0 -2.1863 3.4268 1.3194 H 0 0 0 0 0 0 1.0004 5.9020 0.5290 H 0 0 0 0 0 0 1.9947 7.4064 -0.0446 H 0 0 0 0 0 0 -0.1873 10.0598 -0.6586 H 0 0 0 0 0 0 2.9368 12.9814 -1.1792 H 0 0 0 0 0 0 4.5870 11.3915 -0.2638 H 0 0 0 0 0 0 4.3143 7.9942 -0.0136 H 0 0 0 0 0 0 5.1501 9.3381 0.7656 H 0 0 0 0 0 0 3.8691 8.4930 1.6286 H 0 0 0 0 0 0 0.0975 12.4213 -2.6038 H 0 0 0 0 0 0 -0.7182 12.4877 -1.0356 H 0 0 0 0 0 0 0.5708 13.6324 -1.4044 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 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 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00486389 > 15.7597 > 0.000179261 > 1 > ZINC00486389-258 $$$$ ZINC00491558 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 8.2670 0.2349 -0.0671 C 0 0 0 0 0 0 6.9347 0.6794 -0.6347 C 0 0 0 0 0 0 6.8515 1.8606 -1.3987 C 0 0 0 0 0 0 5.6138 2.2735 -1.9290 C 0 0 0 0 0 0 4.4441 1.5194 -1.6905 C 0 0 0 0 0 0 4.5370 0.3247 -0.9365 C 0 0 0 0 0 0 5.7753 -0.0887 -0.4071 C 0 0 0 0 0 0 3.1335 1.9738 -2.2685 C 0 0 0 0 0 0 3.1119 2.5200 -3.3696 O 0 0 0 0 0 0 2.0932 1.7822 -1.4296 N 0 0 0 0 0 0 0.7571 2.0121 -1.5659 C 0 0 0 0 0 0 -0.0767 2.5478 -2.9192 S 0 0 0 0 0 0 0.1635 1.7083 -0.3785 N 0 0 0 0 0 0 -1.2196 1.7855 -0.0658 C 0 0 0 0 0 0 -1.7452 2.9633 0.5199 C 0 0 0 0 0 0 -3.1070 3.0149 0.8809 C 0 0 0 0 0 0 -3.9429 1.9009 0.6733 C 0 0 0 0 0 0 -3.4137 0.7245 0.1084 C 0 0 0 0 0 0 -2.0539 0.6567 -0.2577 C 0 0 0 0 0 0 -1.5127 -0.6253 -0.8664 C 0 0 0 0 0 0 -5.4062 1.9669 1.0586 C 0 0 0 0 0 0 -0.8692 4.1825 0.7506 C 0 0 0 0 0 0 8.4240 0.6774 0.9167 H 0 0 0 0 0 0 8.3071 -0.8502 0.0330 H 0 0 0 0 0 0 9.0878 0.5413 -0.7164 H 0 0 0 0 0 0 7.7359 2.4529 -1.5871 H 0 0 0 0 0 0 5.5603 3.1761 -2.5229 H 0 0 0 0 0 0 3.6681 -0.2961 -0.7726 H 0 0 0 0 0 0 5.8347 -1.0033 0.1661 H 0 0 0 0 0 0 2.3971 1.4047 -0.5518 H 0 0 0 0 0 0 0.7412 1.4223 0.3931 H 0 0 0 0 0 0 -3.5158 3.9155 1.3158 H 0 0 0 0 0 0 -4.0574 -0.1289 -0.0480 H 0 0 0 0 0 0 -0.6570 -0.9901 -0.2991 H 0 0 0 0 0 0 -2.2679 -1.4112 -0.8793 H 0 0 0 0 0 0 -1.1978 -0.4474 -1.8952 H 0 0 0 0 0 0 -5.5397 1.6375 2.0891 H 0 0 0 0 0 0 -5.7863 2.9851 0.9702 H 0 0 0 0 0 0 -6.0081 1.3281 0.4117 H 0 0 0 0 0 0 -0.5039 4.5669 -0.2024 H 0 0 0 0 0 0 -1.4202 4.9829 1.2444 H 0 0 0 0 0 0 -0.0124 3.9287 1.3741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 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 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00491558 > 10.9819 > 0.000123416 > 1 > ZINC00491558-259 $$$$ ZINC00491562 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.9425 3.2766 -0.1898 C 0 0 0 0 0 0 1.6171 1.8385 -0.5369 C 0 0 0 0 0 0 0.2787 1.3973 -0.5357 C 0 0 0 0 0 0 -0.0256 0.0625 -0.8661 C 0 0 0 0 0 0 1.0034 -0.8486 -1.1899 C 0 0 0 0 0 0 2.3440 -0.3940 -1.2102 C 0 0 0 0 0 0 2.6483 0.9415 -0.8808 C 0 0 0 0 0 0 0.6583 -2.2675 -1.5442 C 0 0 0 0 0 0 -0.3734 -2.5030 -2.1698 O 0 0 0 0 0 0 1.5367 -3.1635 -1.0447 N 0 0 0 0 0 0 1.6114 -4.5212 -1.1393 C 0 0 0 0 0 0 0.6324 -5.5538 -2.0279 S 0 0 0 0 0 0 2.6839 -4.9222 -0.3999 N 0 0 0 0 0 0 3.1285 -6.2439 -0.1211 C 0 0 0 0 0 0 2.2769 -7.1795 0.5086 C 0 0 0 0 0 0 2.7497 -8.4622 0.8408 C 0 0 0 0 0 0 4.0849 -8.8155 0.5648 C 0 0 0 0 0 0 4.9434 -7.8794 -0.0455 C 0 0 0 0 0 0 4.4751 -6.5922 -0.3842 C 0 0 0 0 0 0 5.4223 -5.6073 -1.0469 C 0 0 0 0 0 0 4.5928 -10.1989 0.9146 C 0 0 0 0 0 0 1.2252 3.6754 0.5282 H 0 0 0 0 0 0 2.9372 3.3580 0.2492 H 0 0 0 0 0 0 1.9106 3.8959 -1.0866 H 0 0 0 0 0 0 -0.5215 2.0806 -0.2883 H 0 0 0 0 0 0 -1.0563 -0.2660 -0.8713 H 0 0 0 0 0 0 3.1487 -1.0551 -1.4974 H 0 0 0 0 0 0 3.6749 1.2791 -0.9039 H 0 0 0 0 0 0 2.2358 -2.7120 -0.4853 H 0 0 0 0 0 0 3.3089 -4.2123 -0.0598 H 0 0 0 0 0 0 1.2519 -6.9209 0.7327 H 0 0 0 0 0 0 2.0805 -9.1711 1.3064 H 0 0 0 0 0 0 5.9663 -8.1551 -0.2578 H 0 0 0 0 0 0 5.6203 -4.7636 -0.3864 H 0 0 0 0 0 0 6.3759 -6.0764 -1.2904 H 0 0 0 0 0 0 4.9908 -5.2332 -1.9761 H 0 0 0 0 0 0 4.4570 -10.8729 0.0685 H 0 0 0 0 0 0 5.6531 -10.1727 1.1672 H 0 0 0 0 0 0 4.0537 -10.6082 1.7695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 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 21 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00491562 > 14.1853 > 0.00016166 > 1 > ZINC00491562-260 $$$$ ZINC00494747 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 8.1621 -0.0139 1.6095 C 0 0 0 0 0 0 7.4785 0.8354 0.5282 C 0 0 0 0 0 0 7.0712 -0.0472 -0.6635 C 0 0 0 0 0 0 6.2953 1.6282 1.1374 C 0 0 0 0 0 0 5.5416 2.4856 0.1849 N 0 0 0 0 0 0 4.3449 2.0228 -0.2934 C 0 0 0 0 0 0 4.0245 0.8340 -0.1778 O 0 0 0 0 0 0 3.4367 2.9629 -0.6955 N 0 0 0 0 0 0 3.8190 4.2980 -1.2155 C 0 0 2 0 0 0 5.0647 4.8124 -0.4741 C 0 0 0 0 0 0 6.1707 3.7535 -0.2851 C 0 0 0 0 0 0 6.9321 3.5106 -1.6120 C 0 0 0 0 0 0 7.1780 4.3556 0.7289 C 0 0 0 0 0 0 2.6931 5.3481 -1.0665 C 0 0 0 0 0 0 4.1165 4.2466 -2.5997 O 0 0 0 0 0 0 2.0737 2.5522 -0.8383 C 0 0 0 0 0 0 1.3026 2.2383 0.3055 C 0 0 0 0 0 0 -0.0425 1.8439 0.1682 C 0 0 0 0 0 0 -0.6267 1.7606 -1.1097 C 0 0 0 0 0 0 0.1346 2.0698 -2.2525 C 0 0 0 0 0 0 1.4800 2.4636 -2.1187 C 0 0 0 0 0 0 -2.2750 1.2817 -1.2748 Cl 0 0 0 0 0 0 7.4819 -0.7651 2.0131 H 0 0 0 0 0 0 9.0321 -0.5362 1.2102 H 0 0 0 0 0 0 8.5054 0.6040 2.4397 H 0 0 0 0 0 0 8.2302 1.5389 0.1766 H 0 0 0 0 0 0 6.6750 0.5438 -1.4887 H 0 0 0 0 0 0 7.9228 -0.6070 -1.0506 H 0 0 0 0 0 0 6.3035 -0.7674 -0.3776 H 0 0 0 0 0 0 6.6438 2.2222 1.9801 H 0 0 0 0 0 0 5.6242 0.9155 1.6216 H 0 0 0 0 0 0 5.4622 5.7105 -0.9502 H 0 0 0 0 0 0 4.7418 5.1377 0.5174 H 0 0 0 0 0 0 7.2462 4.4499 -2.0676 H 0 0 0 0 0 0 7.8346 2.9195 -1.4697 H 0 0 0 0 0 0 6.3277 2.9784 -2.3467 H 0 0 0 0 0 0 6.7219 4.5241 1.7053 H 0 0 0 0 0 0 8.0544 3.7248 0.8763 H 0 0 0 0 0 0 7.5522 5.3200 0.3829 H 0 0 0 0 0 0 2.3428 5.4093 -0.0353 H 0 0 0 0 0 0 3.0356 6.3438 -1.3501 H 0 0 0 0 0 0 1.8280 5.1277 -1.6923 H 0 0 0 0 0 0 4.5763 5.0342 -2.8506 H 0 0 0 0 0 0 1.7421 2.2913 1.2907 H 0 0 0 0 0 0 -0.6271 1.6004 1.0429 H 0 0 0 0 0 0 -0.3132 2.0015 -3.2327 H 0 0 0 0 0 0 2.0581 2.6928 -3.0025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 M END > ZINC00494747 > 9_R_15_8_10_14 > 67.151 > 7.37707e-05 > 1 > 9_R_15_8_10_14 > 9_R_15_8_10_14 > ZINC00494747-261 $$$$ ZINC00495562 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.7585 1.1542 -0.9415 C 0 0 0 0 0 0 0.0833 0.9875 0.3395 C 0 0 0 0 0 0 1.5235 1.4807 0.2668 C 0 0 0 0 0 0 1.8834 2.0728 -0.9282 N 0 0 0 0 0 0 1.2234 2.0920 -1.6885 H 0 0 0 0 0 0 3.1555 2.4445 -1.2075 C 0 0 0 0 0 0 3.5081 2.7170 -2.8164 S 0 0 0 0 0 0 4.1031 2.4770 -0.0414 C 0 0 0 0 0 0 3.6663 1.8432 1.0980 C 0 0 0 0 0 0 2.3634 1.3341 1.2283 N 0 0 0 0 0 0 4.5160 1.6850 2.2957 C 0 0 0 0 0 0 4.2063 0.7413 3.3065 C 0 0 0 0 0 0 5.0489 0.5709 4.4217 C 0 0 0 0 0 0 6.2197 1.3399 4.5393 C 0 0 0 0 0 0 6.5403 2.2756 3.5398 C 0 0 0 0 0 0 5.6926 2.4417 2.4236 C 0 0 0 0 0 0 6.0335 3.4730 1.3797 C 0 0 0 0 0 0 5.4904 3.2202 -0.0669 C 0 0 0 0 0 0 5.4285 4.6553 -0.6994 C 0 0 0 0 0 0 6.8117 5.3040 -0.8967 C 0 0 0 0 0 0 7.7150 4.4046 -1.7509 C 0 0 0 0 0 0 7.8848 3.0194 -1.1127 C 0 0 0 0 0 0 6.5266 2.3413 -0.8344 C 0 0 0 0 0 0 -0.3275 0.6086 -1.7823 H 0 0 0 0 0 0 -1.7641 0.7622 -0.7865 H 0 0 0 0 0 0 -0.8633 2.2026 -1.2243 H 0 0 0 0 0 0 -0.4096 1.5050 1.1634 H 0 0 0 0 0 0 0.1025 -0.0672 0.6168 H 0 0 0 0 0 0 3.3194 0.1298 3.2321 H 0 0 0 0 0 0 4.7970 -0.1527 5.1831 H 0 0 0 0 0 0 6.8694 1.2130 5.3931 H 0 0 0 0 0 0 7.4382 2.8688 3.6358 H 0 0 0 0 0 0 7.1077 3.6428 1.3946 H 0 0 0 0 0 0 5.6014 4.3925 1.7766 H 0 0 0 0 0 0 4.9791 4.6752 -1.6823 H 0 0 0 0 0 0 4.7945 5.3096 -0.0996 H 0 0 0 0 0 0 7.2874 5.5167 0.0605 H 0 0 0 0 0 0 6.6920 6.2698 -1.3892 H 0 0 0 0 0 0 8.6899 4.8742 -1.8872 H 0 0 0 0 0 0 7.2838 4.2958 -2.7475 H 0 0 0 0 0 0 8.4725 3.1018 -0.1993 H 0 0 0 0 0 0 8.4731 2.3847 -1.7765 H 0 0 0 0 0 0 6.6938 1.4121 -0.2875 H 0 0 0 0 0 0 6.1240 2.0334 -1.7968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 10 1 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 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00495562 > 26.4451 > 7.71403e-05 > 1 > ZINC00495562-262 $$$$ ZINC00496744 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -5.8246 4.9150 1.8303 C 0 0 0 0 0 0 -5.3961 4.5331 3.2319 C 0 0 0 0 0 0 -6.2678 4.7446 4.3187 C 0 0 0 0 0 0 -5.8648 4.4074 5.6260 C 0 0 0 0 0 0 -4.5868 3.8536 5.8440 C 0 0 0 0 0 0 -3.7105 3.6215 4.7618 C 0 0 0 0 0 0 -4.1189 3.9786 3.4547 C 0 0 0 0 0 0 -2.3495 3.0392 5.0175 C 0 0 0 0 0 0 -1.7603 3.2689 6.0723 O 0 0 0 0 0 0 -1.9121 2.2169 4.0518 N 0 0 0 0 0 0 -0.6895 1.5089 3.9153 C 0 0 0 0 0 0 0.3813 1.5783 4.8388 C 0 0 0 0 0 0 1.5620 0.8397 4.6209 C 0 0 0 0 0 0 1.6735 0.0286 3.4719 C 0 0 0 0 0 0 0.6119 -0.0390 2.5510 C 0 0 0 0 0 0 -0.5776 0.7000 2.7627 C 0 0 0 0 0 0 -1.6574 0.6861 1.9002 O 0 0 0 0 0 0 -1.5849 -0.1396 0.7464 C 0 0 0 0 0 0 3.1048 -0.8908 3.1703 Cl 0 0 0 0 0 0 2.6997 0.9240 5.6222 C 0 0 0 0 0 0 -6.7958 4.6499 6.7957 C 0 0 0 0 0 0 -5.5331 5.9435 1.6161 H 0 0 0 0 0 0 -5.3607 4.2640 1.0889 H 0 0 0 0 0 0 -6.9062 4.8341 1.7181 H 0 0 0 0 0 0 -7.2444 5.1761 4.1512 H 0 0 0 0 0 0 -4.2696 3.6024 6.8470 H 0 0 0 0 0 0 -3.4499 3.8427 2.6170 H 0 0 0 0 0 0 -2.5578 2.0711 3.2910 H 0 0 0 0 0 0 0.3189 2.1939 5.7227 H 0 0 0 0 0 0 0.7403 -0.6694 1.6854 H 0 0 0 0 0 0 -1.4631 -1.1901 1.0142 H 0 0 0 0 0 0 -0.7688 0.1636 0.0892 H 0 0 0 0 0 0 -2.5125 -0.0503 0.1810 H 0 0 0 0 0 0 2.9166 -0.0623 6.0334 H 0 0 0 0 0 0 3.6020 1.3014 5.1401 H 0 0 0 0 0 0 2.4569 1.5890 6.4515 H 0 0 0 0 0 0 -6.6394 5.6510 7.1980 H 0 0 0 0 0 0 -7.8383 4.5602 6.4895 H 0 0 0 0 0 0 -6.6160 3.9275 7.5925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00496744 > -0.50239 > 0.000100079 > 1 > ZINC00496744-263 $$$$ ZINC00499951 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.6138 2.4007 -2.8983 C 0 0 0 0 0 0 -1.5797 2.0398 -1.7598 C 0 0 0 0 0 0 -1.0402 2.3574 -0.4353 N 0 0 0 0 0 0 0.1963 1.8621 -0.0292 C 0 0 0 0 0 0 0.9438 2.7161 0.6726 C 0 0 0 0 0 0 0.0935 4.2137 0.9115 S 0 0 0 0 0 0 -1.4076 3.5305 0.2432 C 0 0 0 0 0 0 -2.6508 4.0608 0.4401 C 0 0 0 0 0 0 -2.9156 5.3506 1.0464 C 0 0 0 0 0 0 -2.1337 6.1898 1.4951 O 0 0 0 0 0 0 -4.2469 5.4862 0.9989 N 0 0 0 0 0 0 -4.8891 4.4035 0.4823 C 0 0 0 0 0 0 -6.5503 4.2212 0.3230 S 0 0 0 0 0 0 -3.9093 3.5096 0.1643 N 0 0 0 0 0 0 -4.1338 2.1083 -0.0176 C 0 0 0 0 0 0 -4.8475 1.6258 -1.1402 C 0 0 0 0 0 0 -5.0421 0.2429 -1.3201 C 0 0 0 0 0 0 -4.5236 -0.6702 -0.3827 C 0 0 0 0 0 0 -3.8128 -0.1992 0.7373 C 0 0 0 0 0 0 -3.6206 1.1833 0.9210 C 0 0 0 0 0 0 -4.9483 6.6844 1.4904 C 0 0 0 0 0 0 2.3250 2.4934 1.2474 C 0 0 0 0 0 0 0.5993 0.4413 -0.3833 C 0 0 0 0 0 0 -0.3410 3.4555 -2.8592 H 0 0 0 0 0 0 0.3045 1.8162 -2.8545 H 0 0 0 0 0 0 -1.0748 2.2120 -3.8676 H 0 0 0 0 0 0 -1.8622 0.9879 -1.8065 H 0 0 0 0 0 0 -2.4886 2.6101 -1.9360 H 0 0 0 0 0 0 -5.2503 2.3144 -1.8693 H 0 0 0 0 0 0 -5.5927 -0.1168 -2.1773 H 0 0 0 0 0 0 -4.6740 -1.7315 -0.5206 H 0 0 0 0 0 0 -3.4133 -0.8985 1.4574 H 0 0 0 0 0 0 -3.0662 1.5277 1.7821 H 0 0 0 0 0 0 -5.6066 6.4302 2.3224 H 0 0 0 0 0 0 -4.2660 7.4584 1.8452 H 0 0 0 0 0 0 -5.5530 7.1304 0.6995 H 0 0 0 0 0 0 3.0064 2.1439 0.4718 H 0 0 0 0 0 0 2.7246 3.4179 1.6645 H 0 0 0 0 0 0 2.2874 1.7457 2.0394 H 0 0 0 0 0 0 0.9503 -0.0768 0.5093 H 0 0 0 0 0 0 -0.2280 -0.1379 -0.7910 H 0 0 0 0 0 0 1.4114 0.4483 -1.1103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 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 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00499951 > 47.5305 > 9.27602e-05 > 1 > ZINC00499951-264 $$$$ ZINC00501744 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 6.9474 3.9146 5.2391 C 0 0 0 0 0 0 5.7787 4.6737 4.5985 C 0 0 0 0 0 0 5.3450 4.0198 3.4127 O 0 0 0 0 0 0 5.9092 4.3102 2.2138 C 0 0 0 0 0 0 6.8037 5.1511 2.1117 O 0 0 0 0 0 0 5.3491 3.5256 1.0470 C 0 0 0 0 0 0 6.1263 3.4906 -0.1953 C 0 0 0 0 0 0 5.6941 2.8324 -1.2776 C 0 0 0 0 0 0 4.4168 2.1044 -1.2953 C 0 0 0 0 0 0 3.9535 1.3251 -2.7139 S 0 0 0 0 0 0 3.7184 2.1417 -0.1038 N 0 0 0 0 0 0 4.1579 2.8458 1.0624 C 0 0 0 0 0 0 3.3036 2.8152 2.1643 N 0 0 0 0 0 0 2.4705 1.4479 0.0155 C 0 0 0 0 0 0 1.2584 2.1118 -0.2791 C 0 0 0 0 0 0 0.0311 1.4376 -0.1299 C 0 0 0 0 0 0 0.0095 0.1032 0.3203 C 0 0 0 0 0 0 1.2152 -0.5582 0.6250 C 0 0 0 0 0 0 2.4445 0.1127 0.4772 C 0 0 0 0 0 0 6.6668 2.9143 -2.4401 C 0 0 0 0 0 0 7.8834 3.6619 -1.8714 C 0 0 0 0 0 0 7.4796 4.1256 -0.4606 C 0 0 0 0 0 0 7.8128 3.8923 4.5761 H 0 0 0 0 0 0 7.2553 4.3925 6.1690 H 0 0 0 0 0 0 6.6701 2.8853 5.4666 H 0 0 0 0 0 0 6.0514 5.7119 4.4016 H 0 0 0 0 0 0 4.9404 4.7026 5.2946 H 0 0 0 0 0 0 2.4649 2.2455 2.1624 H 0 0 0 0 0 0 3.6008 3.1746 3.0649 H 0 0 0 0 0 0 1.2702 3.1371 -0.6207 H 0 0 0 0 0 0 -0.8942 1.9442 -0.3636 H 0 0 0 0 0 0 -0.9328 -0.4141 0.4301 H 0 0 0 0 0 0 1.1974 -1.5820 0.9696 H 0 0 0 0 0 0 3.3667 -0.3979 0.7151 H 0 0 0 0 0 0 6.9473 1.9217 -2.7961 H 0 0 0 0 0 0 6.2151 3.4643 -3.2670 H 0 0 0 0 0 0 8.7424 2.9917 -1.8137 H 0 0 0 0 0 0 8.1710 4.5028 -2.5040 H 0 0 0 0 0 0 8.2143 3.8155 0.2839 H 0 0 0 0 0 0 7.3917 5.2125 -0.4253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00501744 > 109.841 > 6.9179e-05 > 1 > ZINC00501744-265 $$$$ ZINC00503014 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -5.7162 3.7760 0.7307 C 0 0 0 0 0 0 -4.5809 4.1466 -0.2437 C 0 0 0 0 0 0 -4.2979 5.6561 -0.0828 C 0 0 0 0 0 0 -5.0523 3.9109 -1.6923 C 0 0 0 0 0 0 -3.3485 3.2701 0.0457 C 0 0 0 0 0 0 -3.4536 1.8642 -0.0670 C 0 0 0 0 0 0 -2.3494 1.0299 0.1912 C 0 0 0 0 0 0 -1.1053 1.5819 0.5585 C 0 0 0 0 0 0 -0.9952 2.9852 0.6930 C 0 0 0 0 0 0 -2.1018 3.8179 0.4349 C 0 0 0 0 0 0 0.0613 0.6753 0.8350 C 0 0 0 0 0 0 -0.1313 -0.4255 1.3474 O 0 0 0 0 0 0 1.2374 1.1829 0.4231 N 0 0 0 0 0 0 2.5083 0.7005 0.4532 C 0 0 0 0 0 0 3.0287 -0.8409 0.8656 S 0 0 0 0 0 0 3.3259 1.6563 -0.0849 N 0 0 0 0 0 0 4.5175 1.3348 -0.8890 C 0 0 0 0 0 0 4.6267 2.2789 -2.1007 C 0 0 0 0 0 0 4.5696 3.7543 -1.6813 C 0 0 0 0 0 0 3.3362 4.0261 -0.8100 C 0 0 0 0 0 0 3.2895 3.0553 0.3805 C 0 0 0 0 0 0 -5.4049 3.9140 1.7669 H 0 0 0 0 0 0 -6.5994 4.3948 0.5687 H 0 0 0 0 0 0 -6.0301 2.7380 0.6217 H 0 0 0 0 0 0 -3.5175 5.9952 -0.7650 H 0 0 0 0 0 0 -5.1869 6.2501 -0.2981 H 0 0 0 0 0 0 -3.9921 5.9031 0.9346 H 0 0 0 0 0 0 -5.3501 2.8769 -1.8657 H 0 0 0 0 0 0 -5.9119 4.5350 -1.9386 H 0 0 0 0 0 0 -4.2616 4.1458 -2.4058 H 0 0 0 0 0 0 -4.3908 1.4083 -0.3505 H 0 0 0 0 0 0 -2.4584 -0.0430 0.1050 H 0 0 0 0 0 0 -0.0692 3.4418 1.0103 H 0 0 0 0 0 0 -1.9675 4.8821 0.5517 H 0 0 0 0 0 0 1.1589 2.0937 0.0074 H 0 0 0 0 0 0 5.4034 1.4200 -0.2581 H 0 0 0 0 0 0 4.4954 0.3084 -1.2583 H 0 0 0 0 0 0 3.8138 2.0672 -2.7968 H 0 0 0 0 0 0 5.5519 2.0805 -2.6432 H 0 0 0 0 0 0 4.5606 4.3971 -2.5625 H 0 0 0 0 0 0 5.4727 4.0073 -1.1237 H 0 0 0 0 0 0 2.4311 3.9236 -1.4103 H 0 0 0 0 0 0 3.3557 5.0565 -0.4522 H 0 0 0 0 0 0 2.4298 3.2771 1.0134 H 0 0 0 0 0 0 4.1632 3.2180 1.0138 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 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 M END > ZINC00503014 > 16.52 > 0.00010464 > 1 > ZINC00503014-266 $$$$ ZINC00503015 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.5527 4.1550 0.4521 C 0 0 0 0 0 0 1.4313 3.2742 -0.4578 C 0 0 0 0 0 0 2.8785 3.8056 -0.3703 C 0 0 0 0 0 0 0.9655 3.4241 -1.9196 C 0 0 0 0 0 0 1.3047 1.8018 -0.0255 C 0 0 0 0 0 0 0.0376 1.1743 -0.0586 C 0 0 0 0 0 0 -0.1182 -0.1697 0.3308 C 0 0 0 0 0 0 0.9940 -0.9259 0.7532 C 0 0 0 0 0 0 2.2617 -0.3022 0.8085 C 0 0 0 0 0 0 2.4149 1.0431 0.4192 C 0 0 0 0 0 0 0.8090 -2.3576 1.1711 C 0 0 0 0 0 0 -0.2286 -2.6977 1.7362 O 0 0 0 0 0 0 1.8318 -3.1530 0.8075 N 0 0 0 0 0 0 2.0660 -4.4802 0.9832 C 0 0 0 0 0 0 1.0888 -5.6427 1.6957 S 0 0 0 0 0 0 3.2692 -4.7507 0.4016 N 0 0 0 0 0 0 4.5020 -4.1320 0.9219 C 0 0 0 0 0 0 5.6680 -5.0199 0.4268 C 0 0 0 0 0 0 4.9774 -6.0395 -0.4322 C 0 0 0 0 0 0 3.5988 -5.8629 -0.4111 C 0 0 0 0 0 0 2.7538 -6.6938 -1.1761 C 0 0 0 0 0 0 3.3403 -7.7268 -1.9401 C 0 0 0 0 0 0 4.7433 -7.9106 -1.9450 C 0 0 0 0 0 0 5.5790 -7.0603 -1.1885 C 0 0 0 0 0 0 0.8464 4.0546 1.4978 H 0 0 0 0 0 0 0.6360 5.2097 0.1882 H 0 0 0 0 0 0 -0.5029 3.8923 0.3850 H 0 0 0 0 0 0 3.5550 3.2414 -1.0133 H 0 0 0 0 0 0 2.9367 4.8478 -0.6863 H 0 0 0 0 0 0 3.2630 3.7631 0.6494 H 0 0 0 0 0 0 -0.0795 3.1436 -2.0501 H 0 0 0 0 0 0 1.0641 4.4534 -2.2662 H 0 0 0 0 0 0 1.5569 2.7958 -2.5867 H 0 0 0 0 0 0 -0.8347 1.7234 -0.3810 H 0 0 0 0 0 0 -1.0997 -0.6237 0.3039 H 0 0 0 0 0 0 3.1287 -0.8393 1.1647 H 0 0 0 0 0 0 3.4021 1.4742 0.4799 H 0 0 0 0 0 0 2.5522 -2.6729 0.2995 H 0 0 0 0 0 0 4.6077 -3.1179 0.5360 H 0 0 0 0 0 0 4.4877 -4.0833 2.0124 H 0 0 0 0 0 0 6.1786 -5.5136 1.2546 H 0 0 0 0 0 0 6.3980 -4.4540 -0.1526 H 0 0 0 0 0 0 1.6822 -6.5564 -1.1809 H 0 0 0 0 0 0 2.7108 -8.3816 -2.5249 H 0 0 0 0 0 0 5.1780 -8.7057 -2.5336 H 0 0 0 0 0 0 6.6512 -7.1919 -1.1924 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00503015 > 33.9478 > 7.53486e-05 > 1 > ZINC00503015-267 $$$$ ZINC00504384 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.8313 3.9185 -0.3880 C 0 0 0 0 0 0 0.3523 3.4831 0.8623 C 0 0 0 0 0 0 -0.2308 2.2075 0.9892 C 0 0 0 0 0 0 -0.3551 1.3663 -0.1405 C 0 0 0 0 0 0 0.1477 1.7989 -1.3857 C 0 0 0 0 0 0 0.7315 3.0748 -1.5109 C 0 0 0 0 0 0 -0.8805 0.0489 -0.0457 N 0 0 0 0 0 0 -2.0643 -0.3653 0.4886 C 0 0 0 0 0 0 -3.2759 0.6646 1.0233 S 0 0 0 0 0 0 -2.0610 -1.7288 0.4657 N 0 0 0 0 0 0 -2.9715 -2.6526 0.8518 C 0 0 0 0 0 0 -4.0678 -2.4101 1.3537 O 0 0 0 0 0 0 -2.5473 -4.1414 0.6727 C 0 0 0 0 0 0 -2.0006 -4.5870 2.0594 C 0 0 0 0 0 0 -1.1645 -5.8764 2.1590 C 0 0 0 0 0 0 -1.3959 -6.9695 1.1018 C 0 0 0 0 0 0 -2.8818 -7.3055 0.8324 C 0 0 0 0 0 0 -3.5576 -6.3753 -0.2012 C 0 0 1 0 0 0 -4.5215 -6.8156 -0.4609 H 0 0 0 0 0 0 -3.8290 -4.9601 0.3311 C 0 0 0 0 0 0 -2.7179 -6.2703 -1.4787 C 0 0 0 0 0 0 -1.3495 -5.6898 -1.1055 C 0 0 2 0 0 0 -0.7612 -5.5947 -2.0195 H 0 0 0 0 0 0 -0.6165 -6.6836 -0.1946 C 0 0 0 0 0 0 -1.4968 -4.2788 -0.4873 C 0 0 0 0 0 0 1.2755 4.8990 -0.4846 H 0 0 0 0 0 0 0.4297 4.1270 1.7264 H 0 0 0 0 0 0 -0.5890 1.8837 1.9562 H 0 0 0 0 0 0 0.0770 1.1638 -2.2565 H 0 0 0 0 0 0 1.1012 3.4081 -2.4698 H 0 0 0 0 0 0 -0.3231 -0.6406 -0.5196 H 0 0 0 0 0 0 -1.2288 -2.1639 0.1145 H 0 0 0 0 0 0 -1.4016 -3.7891 2.5030 H 0 0 0 0 0 0 -2.8469 -4.6867 2.7418 H 0 0 0 0 0 0 -1.3395 -6.3067 3.1464 H 0 0 0 0 0 0 -0.1067 -5.6104 2.1627 H 0 0 0 0 0 0 -0.9472 -7.8688 1.5274 H 0 0 0 0 0 0 -3.4467 -7.3172 1.7655 H 0 0 0 0 0 0 -2.9337 -8.3248 0.4472 H 0 0 0 0 0 0 -4.4893 -5.0220 1.1979 H 0 0 0 0 0 0 -4.4109 -4.4265 -0.4235 H 0 0 0 0 0 0 -2.6062 -7.2517 -1.9423 H 0 0 0 0 0 0 -3.2163 -5.6386 -2.2155 H 0 0 0 0 0 0 -0.4833 -7.6211 -0.7370 H 0 0 0 0 0 0 0.3920 -6.3315 0.0252 H 0 0 0 0 0 0 -1.7874 -3.6250 -1.3122 H 0 0 0 0 0 0 -0.5170 -3.9337 -0.1549 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 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 20 1 0 0 0 13 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00504384 > 18_R_20_21_17_19 > 22_S_25_21_24_23 > 51.9908 > 5.54085e-05 > 1 > 18_R_20_21_17_19 > 22_S_25_21_24_23 > 18_R_20_21_17_19 > 22_S_25_21_24_23 > ZINC00504384-268 $$$$ ZINC00504385 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.8313 3.9185 -0.3880 C 0 0 0 0 0 0 0.3523 3.4831 0.8623 C 0 0 0 0 0 0 -0.2308 2.2075 0.9892 C 0 0 0 0 0 0 -0.3551 1.3663 -0.1405 C 0 0 0 0 0 0 0.1477 1.7989 -1.3857 C 0 0 0 0 0 0 0.7315 3.0748 -1.5109 C 0 0 0 0 0 0 -0.8805 0.0489 -0.0457 N 0 0 0 0 0 0 -2.0643 -0.3653 0.4886 C 0 0 0 0 0 0 -3.2759 0.6646 1.0233 S 0 0 0 0 0 0 -2.0610 -1.7288 0.4657 N 0 0 0 0 0 0 -2.9715 -2.6526 0.8518 C 0 0 0 0 0 0 -4.0678 -2.4101 1.3537 O 0 0 0 0 0 0 -2.5473 -4.1414 0.6727 C 0 0 0 0 0 0 -2.0006 -4.5870 2.0594 C 0 0 0 0 0 0 -1.1645 -5.8764 2.1590 C 0 0 0 0 0 0 -1.3959 -6.9695 1.1018 C 0 0 0 0 0 0 -0.6165 -6.6836 -0.1946 C 0 0 0 0 0 0 -1.3495 -5.6898 -1.1055 C 0 0 2 0 0 0 -0.7612 -5.5947 -2.0195 H 0 0 0 0 0 0 -1.4968 -4.2788 -0.4873 C 0 0 0 0 0 0 -2.7179 -6.2703 -1.4787 C 0 0 0 0 0 0 -3.5576 -6.3753 -0.2012 C 0 0 1 0 0 0 -4.5215 -6.8156 -0.4609 H 0 0 0 0 0 0 -2.8818 -7.3055 0.8324 C 0 0 0 0 0 0 -3.8290 -4.9601 0.3311 C 0 0 0 0 0 0 1.2755 4.8990 -0.4846 H 0 0 0 0 0 0 0.4297 4.1270 1.7264 H 0 0 0 0 0 0 -0.5890 1.8837 1.9562 H 0 0 0 0 0 0 0.0770 1.1638 -2.2565 H 0 0 0 0 0 0 1.1012 3.4081 -2.4698 H 0 0 0 0 0 0 -0.3231 -0.6406 -0.5196 H 0 0 0 0 0 0 -1.2288 -2.1639 0.1145 H 0 0 0 0 0 0 -1.4016 -3.7891 2.5030 H 0 0 0 0 0 0 -2.8469 -4.6867 2.7418 H 0 0 0 0 0 0 -1.3395 -6.3067 3.1464 H 0 0 0 0 0 0 -0.1067 -5.6104 2.1627 H 0 0 0 0 0 0 -0.9472 -7.8688 1.5274 H 0 0 0 0 0 0 -0.4833 -7.6211 -0.7370 H 0 0 0 0 0 0 0.3920 -6.3315 0.0252 H 0 0 0 0 0 0 -1.7874 -3.6250 -1.3122 H 0 0 0 0 0 0 -0.5170 -3.9337 -0.1549 H 0 0 0 0 0 0 -2.6062 -7.2517 -1.9423 H 0 0 0 0 0 0 -3.2163 -5.6386 -2.2155 H 0 0 0 0 0 0 -3.4467 -7.3172 1.7655 H 0 0 0 0 0 0 -2.9337 -8.3248 0.4472 H 0 0 0 0 0 0 -4.4893 -5.0220 1.1979 H 0 0 0 0 0 0 -4.4109 -4.4265 -0.4235 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 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 20 1 0 0 0 13 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00504385 > 18_S_20_21_17_19 > 22_R_25_21_24_23 > 51.9908 > 5.54091e-05 > 1 > 18_S_20_21_17_19 > 22_R_25_21_24_23 > 18_S_20_21_17_19 > 22_R_25_21_24_23 > ZINC00504385-269 $$$$ ZINC00505198 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -10.5774 -1.7186 0.0209 C 0 0 0 0 0 0 -9.2433 -1.0270 -0.1945 C 0 0 0 0 0 0 -8.8731 -0.6278 -1.4947 C 0 0 0 0 0 0 -7.6429 0.0159 -1.7239 C 0 0 0 0 0 0 -6.7620 0.2738 -0.6478 C 0 0 0 0 0 0 -7.1338 -0.1326 0.6512 C 0 0 0 0 0 0 -8.3661 -0.7782 0.8867 C 0 0 0 0 0 0 -8.7314 -1.1961 2.3000 C 0 0 0 0 0 0 -5.4978 0.9092 -0.7878 N 0 0 0 0 0 0 -4.9401 1.5293 -1.8417 C 0 0 0 0 0 0 -5.4672 1.6648 -2.9437 O 0 0 0 0 0 0 -3.5412 2.1056 -1.6084 C 0 0 0 0 0 0 -3.1367 1.8664 -0.2594 O 0 0 0 0 0 0 -1.8964 2.3150 0.1370 C 0 0 0 0 0 0 -1.5257 2.0598 1.4711 C 0 0 0 0 0 0 -0.2761 2.4793 1.9716 C 0 0 0 0 0 0 0.6223 3.1672 1.1258 C 0 0 0 0 0 0 0.2631 3.4301 -0.2154 C 0 0 0 0 0 0 -0.9902 3.0052 -0.7047 C 0 0 0 0 0 0 1.2173 4.1683 -1.1374 C 0 0 0 0 0 0 2.1588 3.6864 1.7311 Cl 0 0 0 0 0 0 0.0913 2.1874 3.4153 C 0 0 0 0 0 0 -11.2000 -1.1425 0.7056 H 0 0 0 0 0 0 -11.1247 -1.8284 -0.9156 H 0 0 0 0 0 0 -10.4285 -2.7141 0.4392 H 0 0 0 0 0 0 -9.5307 -0.8131 -2.3314 H 0 0 0 0 0 0 -7.4004 0.2961 -2.7373 H 0 0 0 0 0 0 -6.4688 0.0546 1.4814 H 0 0 0 0 0 0 -9.6505 -0.7034 2.6176 H 0 0 0 0 0 0 -8.8795 -2.2748 2.3525 H 0 0 0 0 0 0 -7.9482 -0.9316 3.0108 H 0 0 0 0 0 0 -4.9106 0.9334 0.0332 H 0 0 0 0 0 0 -3.5691 3.1758 -1.8186 H 0 0 0 0 0 0 -2.8514 1.6313 -2.3080 H 0 0 0 0 0 0 -2.2147 1.5337 2.1151 H 0 0 0 0 0 0 -1.2367 3.2203 -1.7329 H 0 0 0 0 0 0 2.1542 3.6185 -1.2313 H 0 0 0 0 0 0 0.7988 4.2940 -2.1360 H 0 0 0 0 0 0 1.4395 5.1584 -0.7379 H 0 0 0 0 0 0 0.9936 1.5768 3.4603 H 0 0 0 0 0 0 0.2787 3.1169 3.9537 H 0 0 0 0 0 0 -0.7048 1.6520 3.9328 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 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 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 35 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00505198 > 4.60883 > 0.000132084 > 1 > ZINC00505198-270 $$$$ ZINC00505882 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 2.6264 -2.6027 -0.9500 C 0 0 0 0 0 0 3.0464 -1.1471 -0.9539 C 0 0 0 0 0 0 4.3830 -0.7993 -0.6741 C 0 0 0 0 0 0 4.7840 0.5512 -0.6985 C 0 0 0 0 0 0 3.8399 1.5570 -0.9882 C 0 0 0 0 0 0 2.4927 1.2234 -1.2455 C 0 0 0 0 0 0 2.1047 -0.1379 -1.2419 C 0 0 0 0 0 0 1.5025 2.3105 -1.5526 C 0 0 0 0 0 0 1.8585 3.2950 -2.1971 O 0 0 0 0 0 0 0.2956 2.0962 -0.9859 N 0 0 0 0 0 0 -0.8786 2.7853 -1.0464 C 0 0 0 0 0 0 -1.2375 4.1423 -1.9651 S 0 0 0 0 0 0 -1.7516 2.1740 -0.1961 N 0 0 0 0 0 0 -3.1345 2.4346 0.0040 C 0 0 0 0 0 0 -3.6056 2.5786 1.3232 C 0 0 0 0 0 0 -4.9774 2.7771 1.5708 C 0 0 0 0 0 0 -5.9113 2.8203 0.5082 C 0 0 0 0 0 0 -5.4294 2.6516 -0.8116 C 0 0 0 0 0 0 -4.0590 2.4506 -1.0624 C 0 0 0 0 0 0 -7.2344 3.0129 0.7487 N 0 0 0 0 0 0 -8.1793 3.3972 -0.2976 C 0 0 0 0 0 0 -7.8296 2.8822 2.0766 C 0 0 0 0 0 0 6.2249 0.9222 -0.4145 C 0 0 0 0 0 0 2.3130 -2.9027 0.0501 H 0 0 0 0 0 0 1.7977 -2.7739 -1.6377 H 0 0 0 0 0 0 3.4523 -3.2452 -1.2572 H 0 0 0 0 0 0 5.1065 -1.5711 -0.4518 H 0 0 0 0 0 0 4.1451 2.5948 -1.0126 H 0 0 0 0 0 0 1.0883 -0.4186 -1.4783 H 0 0 0 0 0 0 0.2993 1.2589 -0.4338 H 0 0 0 0 0 0 -1.3670 1.5135 0.4582 H 0 0 0 0 0 0 -2.9200 2.5547 2.1569 H 0 0 0 0 0 0 -5.2956 2.9075 2.5933 H 0 0 0 0 0 0 -6.1019 2.6621 -1.6551 H 0 0 0 0 0 0 -3.7251 2.3152 -2.0809 H 0 0 0 0 0 0 -7.7500 4.1628 -0.9456 H 0 0 0 0 0 0 -8.4416 2.5343 -0.9110 H 0 0 0 0 0 0 -9.1011 3.8103 0.1139 H 0 0 0 0 0 0 -7.6073 3.7618 2.6821 H 0 0 0 0 0 0 -8.9136 2.7715 2.0294 H 0 0 0 0 0 0 -7.4423 2.0017 2.5910 H 0 0 0 0 0 0 6.3685 1.0863 0.6536 H 0 0 0 0 0 0 6.9018 0.1298 -0.7354 H 0 0 0 0 0 0 6.5035 1.8345 -0.9430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00505882 > 13.1492 > 9.04062e-05 > 1 > ZINC00505882-271 $$$$ ZINC00505888 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.5984 2.5507 -1.3022 C 0 0 0 0 0 0 0.3647 1.7498 -0.4501 C 0 0 0 0 0 0 -0.1190 0.7199 0.3811 C 0 0 0 0 0 0 0.7749 -0.0405 1.1608 C 0 0 0 0 0 0 2.1560 0.2374 1.1140 C 0 0 0 0 0 0 2.6504 1.2826 0.3040 C 0 0 0 0 0 0 1.7463 2.0285 -0.4897 C 0 0 0 0 0 0 4.1261 1.5627 0.2691 C 0 0 0 0 0 0 4.9245 0.6313 0.3537 O 0 0 0 0 0 0 4.4094 2.8818 0.2183 N 0 0 0 0 0 0 5.5853 3.5648 0.1320 C 0 0 0 0 0 0 7.1354 2.9386 -0.0110 S 0 0 0 0 0 0 5.2781 4.8902 0.2015 N 0 0 0 0 0 0 6.1111 6.0381 0.0993 C 0 0 0 0 0 0 7.0995 6.1916 -0.9006 C 0 0 0 0 0 0 7.8577 7.3742 -0.9715 C 0 0 0 0 0 0 7.6163 8.4174 -0.0599 C 0 0 0 0 0 0 6.6089 8.2841 0.9148 C 0 0 0 0 0 0 5.8394 7.0963 0.9958 C 0 0 0 0 0 0 4.8151 6.9026 1.9022 O 0 0 0 0 0 0 4.6111 7.8911 2.9016 C 0 0 0 0 0 0 0.2560 -1.1619 2.0368 C 0 0 0 0 0 0 -0.9591 3.4186 -0.7498 H 0 0 0 0 0 0 -0.1165 2.8989 -2.2163 H 0 0 0 0 0 0 -1.4588 1.9451 -1.5889 H 0 0 0 0 0 0 -1.1776 0.5033 0.4120 H 0 0 0 0 0 0 2.8468 -0.3514 1.7028 H 0 0 0 0 0 0 2.1076 2.8054 -1.1482 H 0 0 0 0 0 0 3.5727 3.4347 0.2429 H 0 0 0 0 0 0 4.3686 5.1274 0.5639 H 0 0 0 0 0 0 7.2871 5.4058 -1.6176 H 0 0 0 0 0 0 8.6228 7.4785 -1.7273 H 0 0 0 0 0 0 8.1992 9.3256 -0.1141 H 0 0 0 0 0 0 6.4429 9.1131 1.5849 H 0 0 0 0 0 0 5.5087 8.0425 3.5031 H 0 0 0 0 0 0 4.3034 8.8420 2.4647 H 0 0 0 0 0 0 3.8168 7.5656 3.5732 H 0 0 0 0 0 0 0.2281 -2.0952 1.4739 H 0 0 0 0 0 0 0.8970 -1.3056 2.9072 H 0 0 0 0 0 0 -0.7512 -0.9447 2.3934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 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 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00505888 > 12.5666 > 6.32062e-05 > 1 > ZINC00505888-272 $$$$ ZINC00505891 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.6495 -2.5251 -1.3806 C 0 0 0 0 0 0 3.0784 -1.0851 -1.1870 C 0 0 0 0 0 0 4.4171 -0.7865 -0.8636 C 0 0 0 0 0 0 4.8264 0.5524 -0.7049 C 0 0 0 0 0 0 3.8884 1.5939 -0.8547 C 0 0 0 0 0 0 2.5392 1.3063 -1.1539 C 0 0 0 0 0 0 2.1430 -0.0405 -1.3346 C 0 0 0 0 0 0 1.5554 2.4308 -1.3100 C 0 0 0 0 0 0 1.9176 3.4923 -1.8136 O 0 0 0 0 0 0 0.3476 2.1491 -0.7761 N 0 0 0 0 0 0 -0.8236 2.8450 -0.7473 C 0 0 0 0 0 0 -1.1823 4.3045 -1.4919 S 0 0 0 0 0 0 -1.6979 2.1390 0.0240 N 0 0 0 0 0 0 -3.0795 2.3870 0.2478 C 0 0 0 0 0 0 -3.5427 2.4659 1.5762 C 0 0 0 0 0 0 -4.9134 2.6540 1.8334 C 0 0 0 0 0 0 -5.8298 2.7449 0.7679 C 0 0 0 0 0 0 -5.3818 2.6427 -0.5725 C 0 0 0 0 0 0 -4.0064 2.4560 -0.8173 C 0 0 0 0 0 0 -6.2090 2.7043 -1.6727 O 0 0 0 0 0 0 -7.5828 2.9952 -1.4633 C 0 0 0 0 0 0 6.2695 0.8728 -0.3746 C 0 0 0 0 0 0 2.3310 -2.9553 -0.4309 H 0 0 0 0 0 0 1.8220 -2.5962 -2.0870 H 0 0 0 0 0 0 3.4723 -3.1257 -1.7699 H 0 0 0 0 0 0 5.1359 -1.5856 -0.7488 H 0 0 0 0 0 0 4.1998 2.6236 -0.7386 H 0 0 0 0 0 0 1.1248 -0.2802 -1.6063 H 0 0 0 0 0 0 0.3464 1.2465 -0.3387 H 0 0 0 0 0 0 -1.3194 1.4006 0.5931 H 0 0 0 0 0 0 -2.8521 2.3990 2.4043 H 0 0 0 0 0 0 -5.2647 2.7297 2.8521 H 0 0 0 0 0 0 -6.8728 2.8883 1.0052 H 0 0 0 0 0 0 -3.6658 2.3743 -1.8395 H 0 0 0 0 0 0 -8.0724 2.2101 -0.8858 H 0 0 0 0 0 0 -7.7155 3.9532 -0.9586 H 0 0 0 0 0 0 -8.0876 3.0583 -2.4272 H 0 0 0 0 0 0 6.4138 0.8913 0.7058 H 0 0 0 0 0 0 6.9414 0.1265 -0.7993 H 0 0 0 0 0 0 6.5539 1.8460 -0.7761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 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 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00505891 > 21.1718 > 0.000128877 > 1 > ZINC00505891-273 $$$$ ZINC00505893 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.8292 -2.5653 -0.9107 C 0 0 0 0 0 0 3.1465 -1.0842 -0.9413 C 0 0 0 0 0 0 4.4603 -0.6404 -0.6908 C 0 0 0 0 0 0 4.7659 0.7341 -0.7404 C 0 0 0 0 0 0 3.7491 1.6677 -1.0259 C 0 0 0 0 0 0 2.4241 1.2377 -1.2540 C 0 0 0 0 0 0 2.1320 -0.1471 -1.2252 C 0 0 0 0 0 0 1.3553 2.2488 -1.5571 C 0 0 0 0 0 0 1.6306 3.2467 -2.2204 O 0 0 0 0 0 0 0.1765 1.9598 -0.9652 N 0 0 0 0 0 0 -1.0441 2.5638 -1.0151 C 0 0 0 0 0 0 -1.5155 3.8728 -1.9521 S 0 0 0 0 0 0 -1.8566 1.9108 -0.1364 N 0 0 0 0 0 0 -3.2505 2.0811 0.0821 C 0 0 0 0 0 0 -3.7076 2.2543 1.4039 C 0 0 0 0 0 0 -5.0857 2.3675 1.6723 C 0 0 0 0 0 0 -6.0310 2.2902 0.6196 C 0 0 0 0 0 0 -5.5671 2.0923 -0.6956 C 0 0 0 0 0 0 -4.1905 1.9801 -0.9669 C 0 0 0 0 0 0 -7.3939 2.3885 0.7914 O 0 0 0 0 0 0 -7.8878 2.6584 2.0950 C 0 0 0 0 0 0 6.1822 1.2081 -0.4881 C 0 0 0 0 0 0 2.5580 -2.8727 0.0995 H 0 0 0 0 0 0 2.0006 -2.8030 -1.5784 H 0 0 0 0 0 0 3.6915 -3.1529 -1.2276 H 0 0 0 0 0 0 5.2396 -1.3569 -0.4719 H 0 0 0 0 0 0 3.9808 2.7237 -1.0698 H 0 0 0 0 0 0 1.1336 -0.5009 -1.4392 H 0 0 0 0 0 0 0.2483 1.1338 -0.4006 H 0 0 0 0 0 0 -1.4163 1.2911 0.5227 H 0 0 0 0 0 0 -3.0055 2.3164 2.2221 H 0 0 0 0 0 0 -5.3930 2.5126 2.6962 H 0 0 0 0 0 0 -6.2776 2.0278 -1.5065 H 0 0 0 0 0 0 -3.8639 1.8245 -1.9851 H 0 0 0 0 0 0 -8.9740 2.7410 2.0578 H 0 0 0 0 0 0 -7.6424 1.8532 2.7886 H 0 0 0 0 0 0 -7.4988 3.6014 2.4818 H 0 0 0 0 0 0 6.3342 1.3927 0.5754 H 0 0 0 0 0 0 6.9068 0.4618 -0.8153 H 0 0 0 0 0 0 6.3860 2.1323 -1.0300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 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 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00505893 > 15.7315 > 0.000152834 > 1 > ZINC00505893-274 $$$$ ZINC00505940 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.2950 7.6126 -0.4419 C 0 0 0 0 0 0 5.6968 7.2608 0.0245 C 0 0 0 0 0 0 6.5710 8.2933 0.4260 C 0 0 0 0 0 0 7.8776 7.9939 0.8558 C 0 0 0 0 0 0 8.3165 6.6577 0.8924 C 0 0 0 0 0 0 7.4498 5.6221 0.4966 C 0 0 0 0 0 0 6.1436 5.9172 0.0434 C 0 0 0 0 0 0 5.2351 4.8770 -0.2954 N 0 0 0 0 0 0 5.3829 3.8822 -1.2154 C 0 0 0 0 0 0 6.6742 3.7581 -2.2791 S 0 0 0 0 0 0 4.2885 3.0752 -1.1218 N 0 0 0 0 0 0 3.9443 1.9373 -1.7623 C 0 0 0 0 0 0 4.6251 1.2938 -2.5584 O 0 0 0 0 0 0 2.6039 1.4106 -1.3352 C 0 0 0 0 0 0 1.5114 2.2843 -1.1187 C 0 0 0 0 0 0 0.2578 1.7743 -0.7231 C 0 0 0 0 0 0 0.0901 0.3864 -0.5461 C 0 0 0 0 0 0 1.1663 -0.4930 -0.7775 C 0 0 0 0 0 0 2.4163 0.0203 -1.1788 C 0 0 0 0 0 0 0.9782 -1.9864 -0.6088 C 0 0 0 0 0 0 -0.9091 2.7130 -0.4941 C 0 0 0 0 0 0 3.5515 7.2237 0.2535 H 0 0 0 0 0 0 4.1594 8.6921 -0.5122 H 0 0 0 0 0 0 4.1072 7.1904 -1.4299 H 0 0 0 0 0 0 6.2468 9.3237 0.4038 H 0 0 0 0 0 0 8.5439 8.7893 1.1574 H 0 0 0 0 0 0 9.3181 6.4246 1.2231 H 0 0 0 0 0 0 7.7968 4.5994 0.5349 H 0 0 0 0 0 0 4.3446 4.9599 0.1635 H 0 0 0 0 0 0 3.5963 3.3299 -0.4424 H 0 0 0 0 0 0 1.6216 3.3477 -1.2744 H 0 0 0 0 0 0 -0.8704 -0.0074 -0.2444 H 0 0 0 0 0 0 3.2421 -0.6527 -1.3683 H 0 0 0 0 0 0 0.6396 -2.4300 -1.5454 H 0 0 0 0 0 0 1.9133 -2.4675 -0.3201 H 0 0 0 0 0 0 0.2376 -2.2021 0.1618 H 0 0 0 0 0 0 -0.9360 3.0350 0.5470 H 0 0 0 0 0 0 -0.8313 3.5970 -1.1277 H 0 0 0 0 0 0 -1.8542 2.2201 -0.7246 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 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 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 31 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00505940 > 13.8679 > 8.62506e-05 > 1 > ZINC00505940-275 $$$$ ZINC00505942 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 7.9089 2.6126 -0.0021 C 0 0 0 0 0 0 6.8241 1.5561 0.1204 C 0 0 0 0 0 0 7.1728 0.2891 0.6328 C 0 0 0 0 0 0 6.1994 -0.7141 0.7768 C 0 0 0 0 0 0 4.8679 -0.4555 0.4114 C 0 0 0 0 0 0 4.5055 0.8003 -0.1239 C 0 0 0 0 0 0 5.4838 1.8186 -0.2668 C 0 0 0 0 0 0 5.0973 3.1791 -0.8376 C 0 0 0 0 0 0 3.1427 1.0865 -0.4131 N 0 0 0 0 0 0 2.2979 0.4359 -1.2620 C 0 0 0 0 0 0 2.7562 -0.8153 -2.2812 S 0 0 0 0 0 0 1.0722 1.0199 -1.1432 N 0 0 0 0 0 0 -0.1196 0.7500 -1.7179 C 0 0 0 0 0 0 -0.3958 -0.1936 -2.4561 O 0 0 0 0 0 0 -1.2019 1.6995 -1.2894 C 0 0 0 0 0 0 -0.9457 3.0849 -1.1524 C 0 0 0 0 0 0 -1.9727 3.9641 -0.7517 C 0 0 0 0 0 0 -3.2635 3.4618 -0.4921 C 0 0 0 0 0 0 -3.5343 2.0879 -0.6484 C 0 0 0 0 0 0 -2.5051 1.2126 -1.0505 C 0 0 0 0 0 0 -4.9262 1.5519 -0.3851 C 0 0 0 0 0 0 -1.6934 5.4458 -0.6049 C 0 0 0 0 0 0 8.1419 2.7974 -1.0510 H 0 0 0 0 0 0 7.5920 3.5489 0.4578 H 0 0 0 0 0 0 8.8282 2.2980 0.4927 H 0 0 0 0 0 0 8.1925 0.0774 0.9214 H 0 0 0 0 0 0 6.4717 -1.6819 1.1717 H 0 0 0 0 0 0 4.1254 -1.2303 0.5388 H 0 0 0 0 0 0 4.7806 3.8472 -0.0371 H 0 0 0 0 0 0 5.9254 3.6482 -1.3671 H 0 0 0 0 0 0 4.2883 3.0958 -1.5631 H 0 0 0 0 0 0 2.8126 1.9312 0.0206 H 0 0 0 0 0 0 0.9969 1.7839 -0.4982 H 0 0 0 0 0 0 0.0337 3.4849 -1.3716 H 0 0 0 0 0 0 -4.0523 4.1333 -0.1833 H 0 0 0 0 0 0 -2.7101 0.1576 -1.1759 H 0 0 0 0 0 0 -5.0281 1.2657 0.6619 H 0 0 0 0 0 0 -5.6828 2.3035 -0.6120 H 0 0 0 0 0 0 -5.1292 0.6759 -1.0021 H 0 0 0 0 0 0 -1.3755 5.6710 0.4133 H 0 0 0 0 0 0 -0.9093 5.7668 -1.2911 H 0 0 0 0 0 0 -2.5869 6.0322 -0.8222 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 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 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 34 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00505942 > 13.4245 > 7.5031e-05 > 1 > ZINC00505942-276 $$$$ ZINC00505944 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.5275 -1.4003 -0.6188 C 0 0 0 0 0 0 -4.6598 -0.3879 -0.6065 C 0 0 0 0 0 0 -5.9290 -0.7670 -1.0897 C 0 0 0 0 0 0 -6.9943 0.1516 -1.0844 C 0 0 0 0 0 0 -6.7969 1.4569 -0.5989 C 0 0 0 0 0 0 -5.5338 1.8523 -0.1125 C 0 0 0 0 0 0 -4.4648 0.9219 -0.1022 C 0 0 0 0 0 0 -3.1752 1.3262 0.3339 N 0 0 0 0 0 0 -2.6767 1.2608 1.5995 C 0 0 0 0 0 0 -3.5351 0.6708 2.9143 S 0 0 0 0 0 0 -1.4115 1.7654 1.5709 N 0 0 0 0 0 0 -0.4603 1.8751 2.5225 C 0 0 0 0 0 0 -0.4925 1.4207 3.6645 O 0 0 0 0 0 0 0.7842 2.5557 2.0276 C 0 0 0 0 0 0 0.7098 3.6808 1.1719 C 0 0 0 0 0 0 1.8868 4.3103 0.7174 C 0 0 0 0 0 0 3.1446 3.8205 1.1221 C 0 0 0 0 0 0 3.2285 2.7156 1.9924 C 0 0 0 0 0 0 2.0495 2.0900 2.4457 C 0 0 0 0 0 0 4.5809 2.2008 2.4402 C 0 0 0 0 0 0 1.8023 5.5132 -0.1996 C 0 0 0 0 0 0 -5.3484 3.2677 0.4066 C 0 0 0 0 0 0 -3.2048 -1.6140 0.4008 H 0 0 0 0 0 0 -3.8372 -2.3407 -1.0750 H 0 0 0 0 0 0 -2.6751 -1.0183 -1.1799 H 0 0 0 0 0 0 -6.0950 -1.7669 -1.4633 H 0 0 0 0 0 0 -7.9659 -0.1467 -1.4510 H 0 0 0 0 0 0 -7.6241 2.1516 -0.5989 H 0 0 0 0 0 0 -2.5809 1.6639 -0.4034 H 0 0 0 0 0 0 -1.0907 2.1291 0.6932 H 0 0 0 0 0 0 -0.2491 4.0799 0.8738 H 0 0 0 0 0 0 4.0485 4.3004 0.7740 H 0 0 0 0 0 0 2.1097 1.2442 3.1177 H 0 0 0 0 0 0 4.9486 1.4495 1.7412 H 0 0 0 0 0 0 5.3091 3.0108 2.4901 H 0 0 0 0 0 0 4.5167 1.7473 3.4299 H 0 0 0 0 0 0 1.8131 5.1948 -1.2422 H 0 0 0 0 0 0 0.8879 6.0795 -0.0205 H 0 0 0 0 0 0 2.6467 6.1842 -0.0378 H 0 0 0 0 0 0 -4.5262 3.7629 -0.1091 H 0 0 0 0 0 0 -6.2470 3.8673 0.2610 H 0 0 0 0 0 0 -5.1282 3.2492 1.4745 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 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 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 31 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00505944 > 10.5636 > 4.75367e-05 > 1 > ZINC00505944-277 $$$$ ZINC00505945 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 4.0503 0.6706 0.1982 C 0 0 0 0 0 0 2.5460 0.8050 0.0832 C 0 0 0 0 0 0 1.7227 0.4983 1.1839 C 0 0 0 0 0 0 0.3251 0.6161 1.0734 C 0 0 0 0 0 0 -0.2644 1.0224 -0.1450 C 0 0 0 0 0 0 0.5628 1.3464 -1.2472 C 0 0 0 0 0 0 1.9638 1.2291 -1.1280 C 0 0 0 0 0 0 -0.0357 1.7992 -2.5676 C 0 0 0 0 0 0 -1.6697 1.2121 -0.2516 N 0 0 0 0 0 0 -2.6730 0.3256 0.0022 C 0 0 0 0 0 0 -2.4409 -1.2920 0.3810 S 0 0 0 0 0 0 -3.8499 1.0018 -0.1177 N 0 0 0 0 0 0 -5.1368 0.5977 -0.0600 C 0 0 0 0 0 0 -5.5535 -0.5578 -0.0070 O 0 0 0 0 0 0 -6.1107 1.7350 -0.1820 C 0 0 0 0 0 0 -5.8776 2.9686 0.4718 C 0 0 0 0 0 0 -6.8022 4.0261 0.3505 C 0 0 0 0 0 0 -7.9710 3.8506 -0.4168 C 0 0 0 0 0 0 -8.2212 2.6201 -1.0561 C 0 0 0 0 0 0 -7.2950 1.5649 -0.9312 C 0 0 0 0 0 0 -9.4884 2.4259 -1.8628 C 0 0 0 0 0 0 -6.5528 5.3418 1.0588 C 0 0 0 0 0 0 4.3621 -0.3269 -0.1123 H 0 0 0 0 0 0 4.5565 1.4016 -0.4328 H 0 0 0 0 0 0 4.3790 0.8287 1.2258 H 0 0 0 0 0 0 2.1562 0.1699 2.1174 H 0 0 0 0 0 0 -0.2927 0.3836 1.9288 H 0 0 0 0 0 0 2.5985 1.4608 -1.9711 H 0 0 0 0 0 0 -0.5118 2.7733 -2.4580 H 0 0 0 0 0 0 0.7276 1.8818 -3.3417 H 0 0 0 0 0 0 -0.7803 1.0808 -2.9127 H 0 0 0 0 0 0 -1.9231 2.0877 -0.6759 H 0 0 0 0 0 0 -3.7865 1.9919 -0.2651 H 0 0 0 0 0 0 -5.0001 3.1048 1.0879 H 0 0 0 0 0 0 -8.6856 4.6569 -0.5041 H 0 0 0 0 0 0 -7.4893 0.6148 -1.4110 H 0 0 0 0 0 0 -10.2892 2.0586 -1.2206 H 0 0 0 0 0 0 -9.8119 3.3644 -2.3136 H 0 0 0 0 0 0 -9.3337 1.7035 -2.6649 H 0 0 0 0 0 0 -7.0180 5.3306 2.0449 H 0 0 0 0 0 0 -5.4856 5.5256 1.1844 H 0 0 0 0 0 0 -6.9723 6.1737 0.4921 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00505945 > 11.6288 > 0.000144231 > 1 > ZINC00505945-278 $$$$ ZINC00505946 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -7.3384 2.8964 0.9464 C 0 0 0 0 0 0 -5.8621 2.7099 0.6460 C 0 0 0 0 0 0 -4.9522 2.5566 1.7126 C 0 0 0 0 0 0 -3.5779 2.3901 1.4600 C 0 0 0 0 0 0 -3.0951 2.3914 0.1365 C 0 0 0 0 0 0 -4.0081 2.5195 -0.9341 C 0 0 0 0 0 0 -5.3866 2.6892 -0.6867 C 0 0 0 0 0 0 -6.3371 2.8513 -1.8596 C 0 0 0 0 0 0 -1.7088 2.1581 -0.0755 N 0 0 0 0 0 0 -0.8295 2.8534 -0.8513 C 0 0 0 0 0 0 -1.1791 4.2969 -1.6317 S 0 0 0 0 0 0 0.3442 2.1609 -0.8508 N 0 0 0 0 0 0 1.5563 2.4310 -1.3809 C 0 0 0 0 0 0 1.9222 3.4790 -1.9094 O 0 0 0 0 0 0 2.5436 1.3172 -1.1763 C 0 0 0 0 0 0 2.1558 -0.0369 -1.3167 C 0 0 0 0 0 0 3.0943 -1.0713 -1.1238 C 0 0 0 0 0 0 4.4278 -0.7555 -0.7954 C 0 0 0 0 0 0 4.8290 0.5899 -0.6766 C 0 0 0 0 0 0 3.8880 1.6212 -0.8715 C 0 0 0 0 0 0 6.2666 0.9283 -0.3403 C 0 0 0 0 0 0 2.6741 -2.5191 -1.2737 C 0 0 0 0 0 0 -7.9255 2.1001 0.4886 H 0 0 0 0 0 0 -7.5328 2.8810 2.0190 H 0 0 0 0 0 0 -7.6878 3.8532 0.5577 H 0 0 0 0 0 0 -5.3036 2.5687 2.7341 H 0 0 0 0 0 0 -2.8991 2.2761 2.2922 H 0 0 0 0 0 0 -3.6477 2.4960 -1.9526 H 0 0 0 0 0 0 -7.0769 2.0510 -1.8670 H 0 0 0 0 0 0 -6.8578 3.8071 -1.7984 H 0 0 0 0 0 0 -5.8044 2.8245 -2.8107 H 0 0 0 0 0 0 -1.3296 1.4358 0.5130 H 0 0 0 0 0 0 0.3413 1.2708 -0.3883 H 0 0 0 0 0 0 1.1418 -0.2906 -1.5913 H 0 0 0 0 0 0 5.1488 -1.5468 -0.6458 H 0 0 0 0 0 0 4.1933 2.6556 -0.7856 H 0 0 0 0 0 0 6.3981 0.9828 0.7405 H 0 0 0 0 0 0 6.9470 0.1719 -0.7325 H 0 0 0 0 0 0 6.5511 1.8893 -0.7701 H 0 0 0 0 0 0 2.3481 -2.9191 -0.3133 H 0 0 0 0 0 0 1.8540 -2.6179 -1.9855 H 0 0 0 0 0 0 3.5037 -3.1281 -1.6345 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 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 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 34 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00505946 > 13.9826 > 8.90703e-05 > 1 > ZINC00505946-279 $$$$ ZINC00505947 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 6.5448 -1.9932 1.3857 C 0 0 0 0 0 0 6.1363 -0.6121 0.9163 C 0 0 0 0 0 0 7.0793 0.4334 0.8772 C 0 0 0 0 0 0 6.6938 1.7148 0.4409 C 0 0 0 0 0 0 5.3656 1.9629 0.0351 C 0 0 0 0 0 0 4.4187 0.9108 0.0577 C 0 0 0 0 0 0 4.8070 -0.3681 0.5185 C 0 0 0 0 0 0 3.0659 1.1858 -0.2840 N 0 0 0 0 0 0 2.2687 0.5534 -1.1909 C 0 0 0 0 0 0 2.7897 -0.6489 -2.2388 S 0 0 0 0 0 0 1.0287 1.1117 -1.1008 N 0 0 0 0 0 0 -0.1346 0.8423 -1.7315 C 0 0 0 0 0 0 -0.3650 -0.0802 -2.5109 O 0 0 0 0 0 0 -1.2496 1.7587 -1.3146 C 0 0 0 0 0 0 -1.0235 3.1427 -1.1216 C 0 0 0 0 0 0 -2.0808 3.9907 -0.7327 C 0 0 0 0 0 0 -3.3715 3.4587 -0.5411 C 0 0 0 0 0 0 -3.6116 2.0867 -0.7537 C 0 0 0 0 0 0 -2.5522 1.2426 -1.1438 C 0 0 0 0 0 0 -5.0030 1.5192 -0.5636 C 0 0 0 0 0 0 -1.8338 5.4710 -0.5258 C 0 0 0 0 0 0 4.9798 3.3532 -0.4386 C 0 0 0 0 0 0 6.3180 -2.1144 2.4450 H 0 0 0 0 0 0 6.0095 -2.7629 0.8285 H 0 0 0 0 0 0 7.6129 -2.1571 1.2406 H 0 0 0 0 0 0 8.1014 0.2576 1.1807 H 0 0 0 0 0 0 7.4292 2.5057 0.4171 H 0 0 0 0 0 0 4.0835 -1.1699 0.5592 H 0 0 0 0 0 0 2.7025 2.0096 0.1625 H 0 0 0 0 0 0 0.9139 1.8508 -0.4329 H 0 0 0 0 0 0 -0.0435 3.5659 -1.2886 H 0 0 0 0 0 0 -4.1835 4.1063 -0.2416 H 0 0 0 0 0 0 -2.7334 0.1893 -1.3123 H 0 0 0 0 0 0 -5.1408 1.1967 0.4686 H 0 0 0 0 0 0 -5.7634 2.2655 -0.7958 H 0 0 0 0 0 0 -5.1660 0.6611 -1.2165 H 0 0 0 0 0 0 -1.5614 5.6670 0.5115 H 0 0 0 0 0 0 -1.0283 5.8277 -1.1683 H 0 0 0 0 0 0 -2.7280 6.0497 -0.7601 H 0 0 0 0 0 0 4.2747 3.8114 0.2544 H 0 0 0 0 0 0 5.8520 4.0034 -0.5120 H 0 0 0 0 0 0 4.5203 3.3031 -1.4265 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 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 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 31 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00505947 > 13.492 > 8.66872e-05 > 1 > ZINC00505947-280 $$$$ ZINC00505949 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -8.1999 1.5792 0.7481 C 0 0 0 0 0 0 -7.4595 2.9166 0.6424 C 0 0 0 0 0 0 -5.9745 2.7258 0.4031 C 0 0 0 0 0 0 -5.4733 2.6496 -0.9123 C 0 0 0 0 0 0 -4.0944 2.4744 -1.1358 C 0 0 0 0 0 0 -3.2012 2.3910 -0.0433 C 0 0 0 0 0 0 -3.7088 2.4417 1.2715 C 0 0 0 0 0 0 -5.0884 2.6162 1.4941 C 0 0 0 0 0 0 -1.8113 2.1523 -0.2209 N 0 0 0 0 0 0 -0.9181 2.8253 -1.0006 C 0 0 0 0 0 0 -1.2573 4.2417 -1.8333 S 0 0 0 0 0 0 0.2574 2.1375 -0.9547 N 0 0 0 0 0 0 1.4794 2.3963 -1.4677 C 0 0 0 0 0 0 1.8526 3.4298 -2.0194 O 0 0 0 0 0 0 2.4659 1.2931 -1.2095 C 0 0 0 0 0 0 2.0856 -0.0661 -1.3177 C 0 0 0 0 0 0 3.0234 -1.0906 -1.0745 C 0 0 0 0 0 0 4.3486 -0.7598 -0.7278 C 0 0 0 0 0 0 4.7427 0.5901 -0.6406 C 0 0 0 0 0 0 3.8025 1.6114 -0.8858 C 0 0 0 0 0 0 6.1718 0.9440 -0.2846 C 0 0 0 0 0 0 2.6115 -2.5439 -1.1902 C 0 0 0 0 0 0 -8.0910 0.9969 -0.1673 H 0 0 0 0 0 0 -7.8137 0.9801 1.5732 H 0 0 0 0 0 0 -9.2651 1.7358 0.9191 H 0 0 0 0 0 0 -7.6059 3.4972 1.5541 H 0 0 0 0 0 0 -7.8809 3.5126 -0.1684 H 0 0 0 0 0 0 -6.1435 2.7247 -1.7564 H 0 0 0 0 0 0 -3.7278 2.4119 -2.1504 H 0 0 0 0 0 0 -3.0448 2.3611 2.1195 H 0 0 0 0 0 0 -5.4646 2.6662 2.5056 H 0 0 0 0 0 0 -1.4422 1.4499 0.3975 H 0 0 0 0 0 0 0.2481 1.2620 -0.4654 H 0 0 0 0 0 0 1.0786 -0.3319 -1.6059 H 0 0 0 0 0 0 5.0690 -1.5435 -0.5398 H 0 0 0 0 0 0 4.1024 2.6491 -0.8243 H 0 0 0 0 0 0 6.2811 1.0281 0.7968 H 0 0 0 0 0 0 6.8629 0.1803 -0.6424 H 0 0 0 0 0 0 6.4612 1.8943 -0.7344 H 0 0 0 0 0 0 2.2697 -2.9175 -0.2249 H 0 0 0 0 0 0 1.8049 -2.6667 -1.9136 H 0 0 0 0 0 0 3.4499 -3.1593 -1.5184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 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 34 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00505949 > 14.2409 > 8.64325e-05 > 1 > ZINC00505949-281 $$$$ ZINC00505950 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -7.4402 2.5661 0.9776 C 0 0 0 0 0 0 -5.9637 2.4164 0.6747 C 0 0 0 0 0 0 -5.5295 2.2341 -0.6538 C 0 0 0 0 0 0 -4.1567 2.1037 -0.9381 C 0 0 0 0 0 0 -3.2040 2.1748 0.1038 C 0 0 0 0 0 0 -3.6436 2.3361 1.4341 C 0 0 0 0 0 0 -5.0170 2.4657 1.7178 C 0 0 0 0 0 0 -1.8145 1.9866 -0.1292 N 0 0 0 0 0 0 -1.0010 2.6188 -1.0221 C 0 0 0 0 0 0 -1.4591 3.9246 -1.9706 S 0 0 0 0 0 0 0.2107 1.9970 -0.9759 N 0 0 0 0 0 0 1.3884 2.2607 -1.5816 C 0 0 0 0 0 0 1.6759 3.2492 -2.2538 O 0 0 0 0 0 0 2.4451 1.2387 -1.2722 C 0 0 0 0 0 0 2.1336 -0.1412 -1.2226 C 0 0 0 0 0 0 3.1366 -1.0890 -0.9332 C 0 0 0 0 0 0 4.4584 -0.6608 -0.6979 C 0 0 0 0 0 0 4.7831 0.7085 -0.7681 C 0 0 0 0 0 0 3.7777 1.6526 -1.0591 C 0 0 0 0 0 0 6.2077 1.1656 -0.5319 C 0 0 0 0 0 0 2.7982 -2.5647 -0.8800 C 0 0 0 0 0 0 -8.0428 2.0002 0.2665 H 0 0 0 0 0 0 -7.6731 2.2033 1.9790 H 0 0 0 0 0 0 -7.7311 3.6151 0.9155 H 0 0 0 0 0 0 -6.2450 2.1954 -1.4625 H 0 0 0 0 0 0 -3.8412 1.9576 -1.9612 H 0 0 0 0 0 0 -2.9323 2.3769 2.2458 H 0 0 0 0 0 0 -5.3397 2.6061 2.7394 H 0 0 0 0 0 0 -1.3760 1.3699 0.5337 H 0 0 0 0 0 0 0.2743 1.1766 -0.4022 H 0 0 0 0 0 0 1.1286 -0.4835 -1.4246 H 0 0 0 0 0 0 5.2289 -1.3853 -0.4746 H 0 0 0 0 0 0 4.0241 2.7045 -1.1185 H 0 0 0 0 0 0 6.3682 1.3673 0.5273 H 0 0 0 0 0 0 6.9194 0.4029 -0.8491 H 0 0 0 0 0 0 6.4221 2.0767 -1.0916 H 0 0 0 0 0 0 2.5260 -2.8533 0.1354 H 0 0 0 0 0 0 1.9639 -2.7999 -1.5415 H 0 0 0 0 0 0 3.6508 -3.1693 -1.1910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 21 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00505950 > 15.3561 > 8.27893e-05 > 1 > ZINC00505950-282 $$$$ ZINC00505951 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -6.4120 2.6285 -1.7055 C 0 0 0 0 0 0 -5.4250 2.4892 -0.5648 C 0 0 0 0 0 0 -5.8768 2.4962 0.7704 C 0 0 0 0 0 0 -4.9552 2.3640 1.8265 C 0 0 0 0 0 0 -3.5804 2.2296 1.5527 C 0 0 0 0 0 0 -3.1174 2.2423 0.2206 C 0 0 0 0 0 0 -4.0488 2.3501 -0.8378 C 0 0 0 0 0 0 -1.7294 2.0418 -0.0123 N 0 0 0 0 0 0 -0.8784 2.7598 -0.7991 C 0 0 0 0 0 0 -1.2749 4.1959 -1.5706 S 0 0 0 0 0 0 0.3117 2.0962 -0.8174 N 0 0 0 0 0 0 1.5091 2.3974 -1.3643 C 0 0 0 0 0 0 1.8412 3.4555 -1.8951 O 0 0 0 0 0 0 2.5264 1.3079 -1.1770 C 0 0 0 0 0 0 2.1702 -0.0550 -1.3159 C 0 0 0 0 0 0 3.1366 -1.0663 -1.1393 C 0 0 0 0 0 0 4.4664 -0.7184 -0.8289 C 0 0 0 0 0 0 4.8359 0.6362 -0.7117 C 0 0 0 0 0 0 3.8670 1.6443 -0.8903 C 0 0 0 0 0 0 6.2693 1.0092 -0.3948 C 0 0 0 0 0 0 2.7505 -2.5237 -1.2876 C 0 0 0 0 0 0 -6.6994 1.6454 -2.0787 H 0 0 0 0 0 0 -7.3126 3.1519 -1.3834 H 0 0 0 0 0 0 -5.9726 3.1943 -2.5280 H 0 0 0 0 0 0 -6.9297 2.6024 0.9897 H 0 0 0 0 0 0 -5.3043 2.3680 2.8488 H 0 0 0 0 0 0 -2.8864 2.1308 2.3744 H 0 0 0 0 0 0 -3.7083 2.3351 -1.8635 H 0 0 0 0 0 0 -1.3242 1.3274 0.5685 H 0 0 0 0 0 0 0.3377 1.2053 -0.3574 H 0 0 0 0 0 0 1.1591 -0.3331 -1.5770 H 0 0 0 0 0 0 5.2089 -1.4920 -0.6918 H 0 0 0 0 0 0 4.1478 2.6858 -0.8057 H 0 0 0 0 0 0 6.4150 1.0636 0.6842 H 0 0 0 0 0 0 6.9626 0.2712 -0.7993 H 0 0 0 0 0 0 6.5237 1.9784 -0.8253 H 0 0 0 0 0 0 2.4492 -2.9346 -0.3238 H 0 0 0 0 0 0 1.9224 -2.6409 -1.9873 H 0 0 0 0 0 0 3.5894 -3.1107 -1.6630 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 8 1 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 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 21 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00505951 > 17.0386 > 0.000101373 > 1 > ZINC00505951-283 $$$$ ZINC00505952 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 3.3589 7.6787 0.5230 C 0 0 0 0 0 0 4.4148 7.7014 -0.5893 C 0 0 0 0 0 0 5.8004 7.3306 -0.0805 C 0 0 0 0 0 0 6.6779 8.3630 0.3147 C 0 0 0 0 0 0 7.9703 8.0626 0.7841 C 0 0 0 0 0 0 8.3929 6.7237 0.8687 C 0 0 0 0 0 0 7.5235 5.6869 0.4828 C 0 0 0 0 0 0 6.2315 5.9818 -0.0102 C 0 0 0 0 0 0 5.3199 4.9387 -0.3308 N 0 0 0 0 0 0 5.4739 3.9082 -1.2091 C 0 0 0 0 0 0 6.7925 3.7181 -2.2286 S 0 0 0 0 0 0 4.3596 3.1289 -1.1192 N 0 0 0 0 0 0 4.0065 1.9778 -1.7303 C 0 0 0 0 0 0 4.6938 1.2916 -2.4840 O 0 0 0 0 0 0 2.6419 1.4982 -1.3246 C 0 0 0 0 0 0 1.5665 2.4051 -1.1669 C 0 0 0 0 0 0 0.2900 1.9394 -0.7903 C 0 0 0 0 0 0 0.0822 0.5625 -0.5738 C 0 0 0 0 0 0 1.1416 -0.3501 -0.7467 C 0 0 0 0 0 0 2.4147 0.1188 -1.1291 C 0 0 0 0 0 0 0.9110 -1.8322 -0.5356 C 0 0 0 0 0 0 -0.8582 2.9136 -0.6240 C 0 0 0 0 0 0 3.2724 6.6913 0.9754 H 0 0 0 0 0 0 3.6129 8.3848 1.3145 H 0 0 0 0 0 0 2.3789 7.9562 0.1343 H 0 0 0 0 0 0 4.4552 8.6977 -1.0317 H 0 0 0 0 0 0 4.1280 7.0356 -1.4042 H 0 0 0 0 0 0 6.3635 9.3950 0.2573 H 0 0 0 0 0 0 8.6378 8.8593 1.0799 H 0 0 0 0 0 0 9.3834 6.4891 1.2305 H 0 0 0 0 0 0 7.8572 4.6621 0.5616 H 0 0 0 0 0 0 4.4168 5.0576 0.0945 H 0 0 0 0 0 0 3.6546 3.4228 -0.4694 H 0 0 0 0 0 0 1.7078 3.4599 -1.3534 H 0 0 0 0 0 0 -0.8957 0.2026 -0.2866 H 0 0 0 0 0 0 3.2280 -0.5801 -1.2736 H 0 0 0 0 0 0 0.5884 -2.2980 -1.4671 H 0 0 0 0 0 0 1.8250 -2.3260 -0.2040 H 0 0 0 0 0 0 0.1434 -2.0043 0.2193 H 0 0 0 0 0 0 -0.9062 3.2684 0.4057 H 0 0 0 0 0 0 -0.7398 3.7752 -1.2816 H 0 0 0 0 0 0 -1.8089 2.4374 -0.8667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 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 34 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00505952 > 15.1637 > 8.00395e-05 > 1 > ZINC00505952-284 $$$$ ZINC00506131 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.9120 3.8013 0.2220 C 0 0 0 0 0 0 -0.1315 3.4753 1.1093 C 0 0 0 0 0 0 -0.7198 2.1965 1.0672 C 0 0 0 0 0 0 -0.2790 1.2411 0.1225 C 0 0 0 0 0 0 0.7825 1.5658 -0.7484 C 0 0 0 0 0 0 1.3705 2.8451 -0.7045 C 0 0 0 0 0 0 -0.8019 -0.0801 0.0858 N 0 0 0 0 0 0 -2.1007 -0.4861 0.0048 C 0 0 0 0 0 0 -3.4031 0.5418 -0.2433 S 0 0 0 0 0 0 -2.1073 -1.8428 0.1406 N 0 0 0 0 0 0 -3.1011 -2.7595 0.1030 C 0 0 0 0 0 0 -4.2873 -2.5278 -0.1229 O 0 0 0 0 0 0 -2.6424 -4.2214 0.3507 C 0 0 0 0 0 0 -1.8813 -4.7118 -0.9062 C 0 0 0 0 0 0 -1.4680 -6.1977 -0.8515 C 0 0 1 0 0 0 -1.2312 -6.4750 -1.8803 H 0 0 0 0 0 0 -0.1522 -6.4264 -0.0839 C 0 0 0 0 0 0 -0.1803 -6.3330 1.4538 C 0 0 0 0 0 0 -1.4236 -5.7171 2.1229 C 0 0 1 0 0 0 -1.1443 -5.6222 3.1738 H 0 0 0 0 0 0 -1.7671 -4.2890 1.6398 C 0 0 0 0 0 0 -2.6404 -6.6606 2.1051 C 0 0 0 0 0 0 -3.4227 -6.5900 0.7873 C 0 0 0 0 0 0 -2.6281 -7.1216 -0.4215 C 0 0 0 0 0 0 -3.8743 -5.1436 0.5400 C 0 0 0 0 0 0 1.3602 4.7842 0.2532 H 0 0 0 0 0 0 -0.4839 4.2058 1.8230 H 0 0 0 0 0 0 -1.5159 1.9577 1.7580 H 0 0 0 0 0 0 1.1442 0.8438 -1.4656 H 0 0 0 0 0 0 2.1727 3.0947 -1.3837 H 0 0 0 0 0 0 -0.0936 -0.7909 0.0216 H 0 0 0 0 0 0 -1.2208 -2.2735 0.3251 H 0 0 0 0 0 0 -2.5275 -4.5747 -1.7762 H 0 0 0 0 0 0 -1.0049 -4.0928 -1.1008 H 0 0 0 0 0 0 0.5947 -5.7268 -0.4613 H 0 0 0 0 0 0 0.2374 -7.4097 -0.3522 H 0 0 0 0 0 0 0.7024 -5.7790 1.7762 H 0 0 0 0 0 0 -0.0352 -7.3347 1.8613 H 0 0 0 0 0 0 -0.8395 -3.7292 1.5207 H 0 0 0 0 0 0 -2.3097 -3.7901 2.4458 H 0 0 0 0 0 0 -3.3114 -6.3828 2.9195 H 0 0 0 0 0 0 -2.3382 -7.6876 2.3143 H 0 0 0 0 0 0 -4.3123 -7.2119 0.8991 H 0 0 0 0 0 0 -2.2626 -8.1307 -0.2269 H 0 0 0 0 0 0 -3.3185 -7.2172 -1.2611 H 0 0 0 0 0 0 -4.4877 -4.7958 1.3734 H 0 0 0 0 0 0 -4.5200 -5.1099 -0.3398 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 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00506131 > 15_S_14_24_17_16 > 19_R_21_22_18_20 > 49.4397 > 9.94611e-05 > 1 > 15_S_14_24_17_16 > 19_R_21_22_18_20 > 15_S_14_24_17_16 > 19_R_21_22_18_20 > ZINC00506131-285 $$$$ ZINC00506132 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.9120 3.8013 0.2220 C 0 0 0 0 0 0 -0.1315 3.4753 1.1093 C 0 0 0 0 0 0 -0.7198 2.1965 1.0672 C 0 0 0 0 0 0 -0.2790 1.2411 0.1225 C 0 0 0 0 0 0 0.7825 1.5658 -0.7484 C 0 0 0 0 0 0 1.3705 2.8451 -0.7045 C 0 0 0 0 0 0 -0.8019 -0.0801 0.0858 N 0 0 0 0 0 0 -2.1007 -0.4861 0.0048 C 0 0 0 0 0 0 -3.4031 0.5418 -0.2433 S 0 0 0 0 0 0 -2.1073 -1.8428 0.1406 N 0 0 0 0 0 0 -3.1011 -2.7595 0.1030 C 0 0 0 0 0 0 -4.2873 -2.5278 -0.1229 O 0 0 0 0 0 0 -2.6424 -4.2214 0.3507 C 0 0 0 0 0 0 -1.7671 -4.2890 1.6398 C 0 0 0 0 0 0 -1.4236 -5.7171 2.1229 C 0 0 2 0 0 0 -1.1443 -5.6222 3.1738 H 0 0 0 0 0 0 -0.1803 -6.3330 1.4538 C 0 0 0 0 0 0 -0.1522 -6.4264 -0.0839 C 0 0 0 0 0 0 -1.4680 -6.1977 -0.8515 C 0 0 2 0 0 0 -1.2312 -6.4750 -1.8803 H 0 0 0 0 0 0 -1.8813 -4.7118 -0.9062 C 0 0 0 0 0 0 -2.6281 -7.1216 -0.4215 C 0 0 0 0 0 0 -3.4227 -6.5900 0.7873 C 0 0 0 0 0 0 -2.6404 -6.6606 2.1051 C 0 0 0 0 0 0 -3.8743 -5.1436 0.5400 C 0 0 0 0 0 0 1.3602 4.7842 0.2532 H 0 0 0 0 0 0 -0.4839 4.2058 1.8230 H 0 0 0 0 0 0 -1.5159 1.9577 1.7580 H 0 0 0 0 0 0 1.1442 0.8438 -1.4656 H 0 0 0 0 0 0 2.1727 3.0947 -1.3837 H 0 0 0 0 0 0 -0.0936 -0.7909 0.0216 H 0 0 0 0 0 0 -1.2208 -2.2735 0.3251 H 0 0 0 0 0 0 -0.8395 -3.7292 1.5207 H 0 0 0 0 0 0 -2.3097 -3.7901 2.4458 H 0 0 0 0 0 0 0.7024 -5.7790 1.7762 H 0 0 0 0 0 0 -0.0352 -7.3347 1.8613 H 0 0 0 0 0 0 0.5947 -5.7268 -0.4613 H 0 0 0 0 0 0 0.2374 -7.4097 -0.3522 H 0 0 0 0 0 0 -2.5275 -4.5747 -1.7762 H 0 0 0 0 0 0 -1.0049 -4.0928 -1.1008 H 0 0 0 0 0 0 -2.2626 -8.1307 -0.2269 H 0 0 0 0 0 0 -3.3185 -7.2172 -1.2611 H 0 0 0 0 0 0 -4.3123 -7.2119 0.8991 H 0 0 0 0 0 0 -3.3114 -6.3828 2.9195 H 0 0 0 0 0 0 -2.3382 -7.6876 2.3143 H 0 0 0 0 0 0 -4.4877 -4.7958 1.3734 H 0 0 0 0 0 0 -4.5200 -5.1099 -0.3398 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 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00506132 > 15_R_14_24_17_16 > 19_S_21_22_18_20 > 49.4397 > 9.94604e-05 > 1 > 15_R_14_24_17_16 > 19_S_21_22_18_20 > 15_R_14_24_17_16 > 19_S_21_22_18_20 > ZINC00506132-286 $$$$ ZINC00506446 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -7.1833 -6.0546 0.0229 C 0 0 0 0 0 0 -6.7825 -4.6134 -0.3242 C 0 0 1 0 0 0 -6.9758 -4.4627 -1.3879 H 0 0 0 0 0 0 -7.6535 -3.5875 0.4324 C 0 0 0 0 0 0 -7.3119 -2.1445 0.0288 C 0 0 0 0 0 0 -5.8380 -1.9138 0.0077 C 0 0 0 0 0 0 -4.8945 -2.9142 -0.0513 C 0 0 0 0 0 0 -3.5505 -2.3561 -0.0466 C 0 0 0 0 0 0 -2.2548 -2.9170 -0.0824 C 0 0 0 0 0 0 -2.0843 -4.2662 -0.1249 O 0 0 0 0 0 0 -1.1701 -2.1266 -0.0691 N 0 0 0 0 0 0 -2.9216 -4.6971 -0.0927 H 0 0 0 0 0 0 -1.3021 -0.7984 -0.0186 C 0 0 0 0 0 0 -2.4559 -0.1264 0.0259 N 0 0 0 0 0 0 -3.5516 -0.9318 0.0112 C 0 0 0 0 0 0 -5.1867 -0.3015 0.0733 S 0 0 0 0 0 0 -0.0509 0.0053 -0.0090 C 0 0 0 0 0 0 -0.0915 1.4202 0.0447 C 0 0 0 0 0 0 1.0934 2.1833 0.0539 C 0 0 0 0 0 0 2.3571 1.5467 0.0093 C 0 0 0 0 0 0 2.4026 0.1411 -0.0441 C 0 0 0 0 0 0 1.2182 -0.6214 -0.0533 C 0 0 0 0 0 0 3.5634 2.2116 0.0145 O 0 0 0 0 0 0 3.5455 3.6304 0.0679 C 0 0 0 0 0 0 -5.2708 -4.3735 -0.0935 C 0 0 0 0 0 0 -8.2343 -6.2361 -0.2047 H 0 0 0 0 0 0 -6.5968 -6.7751 -0.5480 H 0 0 0 0 0 0 -7.0330 -6.2669 1.0821 H 0 0 0 0 0 0 -7.4858 -3.7049 1.5040 H 0 0 0 0 0 0 -8.7144 -3.7758 0.2637 H 0 0 0 0 0 0 -7.7951 -1.4433 0.7103 H 0 0 0 0 0 0 -7.7157 -1.9381 -0.9630 H 0 0 0 0 0 0 -1.0396 1.9363 0.0796 H 0 0 0 0 0 0 1.0026 3.2575 0.0957 H 0 0 0 0 0 0 3.3594 -0.3590 -0.0786 H 0 0 0 0 0 0 1.2937 -1.6983 -0.0950 H 0 0 0 0 0 0 3.0668 3.9888 0.9802 H 0 0 0 0 0 0 4.5696 4.0033 0.0651 H 0 0 0 0 0 0 3.0376 4.0554 -0.7989 H 0 0 0 0 0 0 -4.7118 -4.8928 -0.8730 H 0 0 0 0 0 0 -4.9809 -4.8354 0.8517 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 16 1 0 0 0 6 7 2 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 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 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 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00506446 > 2_S_25_4_1_3 > -29.648 > 4.83038e-05 > 1 > 2_S_25_4_1_3 > 2_S_25_4_1_3 > ZINC00506446-287 $$$$ ZINC00506446 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -7.1431 -6.0428 -0.3194 C 0 0 0 0 0 0 -6.8013 -4.5500 -0.4368 C 0 0 1 0 0 0 -7.0918 -4.2208 -1.4359 H 0 0 0 0 0 0 -7.6199 -3.7022 0.5627 C 0 0 0 0 0 0 -7.3421 -2.1985 0.4006 C 0 0 0 0 0 0 -5.8809 -1.9263 0.2847 C 0 0 0 0 0 0 -4.9244 -2.8622 -0.0367 C 0 0 0 0 0 0 -3.6098 -2.2912 -0.0575 C 0 0 0 0 0 0 -2.2743 -2.9275 -0.3404 C 0 0 0 0 0 0 -2.2091 -4.1277 -0.6013 O 0 0 0 0 0 0 -1.1315 -2.1088 -0.2902 N 0 0 0 0 0 0 -2.4996 0.7345 0.5473 H 0 0 0 0 0 0 -1.2231 -0.8350 -0.0098 C 0 0 0 0 0 0 -2.4444 -0.2337 0.2705 N 0 0 0 0 0 0 -3.6130 -0.9631 0.2413 C 0 0 0 0 0 0 -5.1994 -0.3424 0.5727 S 0 0 0 0 0 0 0.0144 -0.0053 0.0483 C 0 0 0 0 0 0 -0.0027 1.3291 -0.4109 C 0 0 0 0 0 0 1.1639 2.1174 -0.3493 C 0 0 0 0 0 0 2.3667 1.5801 0.1739 C 0 0 0 0 0 0 2.3746 0.2459 0.6265 C 0 0 0 0 0 0 1.2109 -0.5450 0.5643 C 0 0 0 0 0 0 3.5502 2.2780 0.2725 O 0 0 0 0 0 0 3.5811 3.6165 -0.2003 C 0 0 0 0 0 0 -5.2776 -4.3033 -0.3013 C 0 0 0 0 0 0 -8.2066 -6.2181 -0.4847 H 0 0 0 0 0 0 -6.5958 -6.6299 -1.0577 H 0 0 0 0 0 0 -6.8917 -6.4327 0.6676 H 0 0 0 0 0 0 -7.3549 -4.0035 1.5773 H 0 0 0 0 0 0 -8.6880 -3.8936 0.4540 H 0 0 0 0 0 0 -7.7650 -1.6472 1.2411 H 0 0 0 0 0 0 -7.8422 -1.8296 -0.4955 H 0 0 0 0 0 0 -0.9047 1.7515 -0.8282 H 0 0 0 0 0 0 1.1112 3.1313 -0.7146 H 0 0 0 0 0 0 3.2862 -0.1759 1.0238 H 0 0 0 0 0 0 1.2382 -1.5672 0.9143 H 0 0 0 0 0 0 2.8885 4.2511 0.3542 H 0 0 0 0 0 0 4.5828 4.0234 -0.0623 H 0 0 0 0 0 0 3.3481 3.6689 -1.2646 H 0 0 0 0 0 0 -4.7766 -4.6597 -1.2021 H 0 0 0 0 0 0 -4.8863 -4.9102 0.5162 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 15 2 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00506446 > 2_S_25_4_1_3 > 3.50128 > 9.23908e-05 > 1 > 2_S_25_4_1_3 > 2_S_25_4_1_3 > ZINC00506446-288 $$$$ ZINC00508380 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.2467 1.2691 -2.8351 C 0 0 0 0 0 0 -0.3442 1.3947 -1.3284 C 0 0 0 0 0 0 0.4610 2.3251 -0.6427 C 0 0 0 0 0 0 0.3688 2.4362 0.7569 C 0 0 0 0 0 0 -0.5250 1.6194 1.4762 C 0 0 0 0 0 0 -1.3380 0.6782 0.7968 C 0 0 0 0 0 0 -1.2365 0.5767 -0.6055 C 0 0 0 0 0 0 -2.2368 -0.1606 1.4167 O 0 0 0 0 0 0 -2.3557 -0.0908 2.8390 C 0 0 0 0 0 0 -3.3929 -1.1090 3.3174 C 0 0 0 0 0 0 -3.5565 -1.2601 4.5262 O 0 0 0 0 0 0 -4.0302 -1.7621 2.3273 N 0 0 0 0 0 0 -4.9946 -2.7203 2.3130 C 0 0 0 0 0 0 -5.8922 -3.2839 3.6159 S 0 0 0 0 0 0 -5.2437 -3.0582 1.0063 N 0 0 0 0 0 0 -4.1635 -3.2648 0.0194 C 0 0 0 0 0 0 -4.0069 -4.7613 -0.3064 C 0 0 0 0 0 0 -5.3309 -5.3841 -0.7816 C 0 0 0 0 0 0 -6.4477 -5.0873 0.2332 C 0 0 0 0 0 0 -6.5391 -3.5818 0.5365 C 0 0 0 0 0 0 -5.1879 -6.8900 -1.0412 C 0 0 0 0 0 0 0.4965 0.5177 -3.1027 H 0 0 0 0 0 0 -1.2045 0.9741 -3.2648 H 0 0 0 0 0 0 0.0455 2.2173 -3.2876 H 0 0 0 0 0 0 1.1514 2.9557 -1.1851 H 0 0 0 0 0 0 0.9866 3.1508 1.2811 H 0 0 0 0 0 0 -0.5636 1.7377 2.5483 H 0 0 0 0 0 0 -1.8518 -0.1392 -1.1304 H 0 0 0 0 0 0 -1.4013 -0.3161 3.3176 H 0 0 0 0 0 0 -2.6759 0.9040 3.1522 H 0 0 0 0 0 0 -3.6988 -1.4847 1.4170 H 0 0 0 0 0 0 -4.4164 -2.7159 -0.8887 H 0 0 0 0 0 0 -3.1947 -2.8841 0.3435 H 0 0 0 0 0 0 -3.6509 -5.2877 0.5809 H 0 0 0 0 0 0 -3.2384 -4.8926 -1.0693 H 0 0 0 0 0 0 -5.6037 -4.9101 -1.7260 H 0 0 0 0 0 0 -6.2658 -5.6325 1.1610 H 0 0 0 0 0 0 -7.4058 -5.4430 -0.1478 H 0 0 0 0 0 0 -7.3526 -3.3835 1.2351 H 0 0 0 0 0 0 -6.8096 -3.0465 -0.3742 H 0 0 0 0 0 0 -6.1215 -7.3154 -1.4107 H 0 0 0 0 0 0 -4.4183 -7.0904 -1.7872 H 0 0 0 0 0 0 -4.9169 -7.4266 -0.1312 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 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 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 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 M END > ZINC00508380 > 14.9743 > 0.000118728 > 1 > ZINC00508380-289 $$$$ ZINC00508448 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 5.7912 10.6421 1.5992 C 0 0 0 0 0 0 4.9894 9.4302 2.0271 C 0 0 0 0 0 0 5.0573 8.2363 1.2829 C 0 0 0 0 0 0 4.3087 7.1127 1.6817 C 0 0 0 0 0 0 3.4834 7.1628 2.8228 C 0 0 0 0 0 0 3.4174 8.3674 3.5666 C 0 0 0 0 0 0 4.1660 9.4921 3.1685 C 0 0 0 0 0 0 2.7878 6.0172 3.1381 O 0 0 0 0 0 0 1.9356 6.0392 4.2849 C 0 0 0 0 0 0 1.2565 4.6774 4.4462 C 0 0 0 0 0 0 0.4093 4.5424 5.3264 O 0 0 0 0 0 0 1.6658 3.7427 3.5678 N 0 0 0 0 0 0 1.3291 2.4406 3.3687 C 0 0 0 0 0 0 0.3749 1.4714 4.3541 S 0 0 0 0 0 0 2.0371 1.9750 2.2892 N 0 0 0 0 0 0 2.1973 2.7589 1.0469 C 0 0 0 0 0 0 1.3395 2.1625 -0.0840 C 0 0 0 0 0 0 1.6513 0.6737 -0.3131 C 0 0 0 0 0 0 1.5460 -0.0976 1.0133 C 0 0 0 0 0 0 2.4037 0.5588 2.1090 C 0 0 0 0 0 0 0.7482 0.0653 -1.3946 C 0 0 0 0 0 0 6.7074 10.3434 1.0888 H 0 0 0 0 0 0 5.2049 11.2602 0.9189 H 0 0 0 0 0 0 6.0704 11.2491 2.4609 H 0 0 0 0 0 0 5.6825 8.1763 0.4036 H 0 0 0 0 0 0 4.3695 6.2027 1.1033 H 0 0 0 0 0 0 2.8010 8.4602 4.4475 H 0 0 0 0 0 0 4.1040 10.4041 3.7450 H 0 0 0 0 0 0 1.1629 6.8020 4.1769 H 0 0 0 0 0 0 2.5089 6.2500 5.1889 H 0 0 0 0 0 0 2.3485 4.1046 2.9209 H 0 0 0 0 0 0 3.2494 2.7384 0.7593 H 0 0 0 0 0 0 1.9334 3.8111 1.1554 H 0 0 0 0 0 0 1.5042 2.7237 -1.0047 H 0 0 0 0 0 0 0.2833 2.2829 0.1635 H 0 0 0 0 0 0 2.6825 0.5976 -0.6622 H 0 0 0 0 0 0 0.5063 -0.1363 1.3429 H 0 0 0 0 0 0 1.8609 -1.1323 0.8724 H 0 0 0 0 0 0 2.3412 -0.0141 3.0348 H 0 0 0 0 0 0 3.4539 0.5159 1.8185 H 0 0 0 0 0 0 0.8543 0.5956 -2.3413 H 0 0 0 0 0 0 1.0001 -0.9803 -1.5743 H 0 0 0 0 0 0 -0.3026 0.1077 -1.1054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 M END > ZINC00508448 > 13.3664 > 0.000101112 > 1 > ZINC00508448-290 $$$$ ZINC00508492 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.3855 2.0370 1.6524 C 0 0 0 0 0 0 1.0588 0.7076 0.9991 C 0 0 0 0 0 0 0.8450 -0.4306 1.8043 C 0 0 0 0 0 0 0.5430 -1.6704 1.2129 C 0 0 0 0 0 0 0.4547 -1.7751 -0.1867 C 0 0 0 0 0 0 0.6680 -0.6421 -0.9949 C 0 0 0 0 0 0 0.9724 0.6125 -0.4087 C 0 0 0 0 0 0 1.1942 1.7636 -1.1329 O 0 0 0 0 0 0 1.0894 1.7025 -2.5566 C 0 0 0 0 0 0 1.3475 3.0902 -3.1470 C 0 0 0 0 0 0 1.3917 3.2133 -4.3691 O 0 0 0 0 0 0 1.5163 4.0612 -2.2300 N 0 0 0 0 0 0 1.7541 5.3966 -2.3195 C 0 0 0 0 0 0 1.7051 6.3520 -3.6997 S 0 0 0 0 0 0 1.8862 5.8930 -1.0472 N 0 0 0 0 0 0 2.6861 5.2095 -0.0102 C 0 0 0 0 0 0 3.9923 5.9772 0.2621 C 0 0 0 0 0 0 3.7252 7.4461 0.6322 C 0 0 0 0 0 0 2.8355 8.1048 -0.4352 C 0 0 0 0 0 0 1.5585 7.2825 -0.6807 C 0 0 0 0 0 0 5.0314 8.2249 0.8389 C 0 0 0 0 0 0 0.6935 2.8079 1.3128 H 0 0 0 0 0 0 1.3155 1.9770 2.7387 H 0 0 0 0 0 0 2.3994 2.3422 1.3940 H 0 0 0 0 0 0 0.9118 -0.3596 2.8805 H 0 0 0 0 0 0 0.3796 -2.5406 1.8327 H 0 0 0 0 0 0 0.2233 -2.7271 -0.6421 H 0 0 0 0 0 0 0.5917 -0.7682 -2.0639 H 0 0 0 0 0 0 1.8223 1.0066 -2.9678 H 0 0 0 0 0 0 0.0925 1.3781 -2.8584 H 0 0 0 0 0 0 1.4704 3.7025 -1.2895 H 0 0 0 0 0 0 2.0936 5.1568 0.9040 H 0 0 0 0 0 0 2.9443 4.1818 -0.2664 H 0 0 0 0 0 0 4.6280 5.9316 -0.6239 H 0 0 0 0 0 0 4.5470 5.4860 1.0626 H 0 0 0 0 0 0 3.1790 7.4597 1.5769 H 0 0 0 0 0 0 3.3861 8.2056 -1.3721 H 0 0 0 0 0 0 2.5664 9.1162 -0.1283 H 0 0 0 0 0 0 0.9261 7.7751 -1.4201 H 0 0 0 0 0 0 0.9636 7.2596 0.2328 H 0 0 0 0 0 0 4.8320 9.2555 1.1344 H 0 0 0 0 0 0 5.6415 7.7719 1.6209 H 0 0 0 0 0 0 5.6274 8.2518 -0.0741 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 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 M END > ZINC00508492 > 11.7175 > 7.0129e-05 > 1 > ZINC00508492-291 $$$$ ZINC00508537 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -5.3978 1.9266 1.0501 C 0 0 0 0 0 0 -3.9323 1.8734 0.6710 C 0 0 0 0 0 0 -3.3887 0.6993 0.1150 C 0 0 0 0 0 0 -2.0268 0.6434 -0.2452 C 0 0 0 0 0 0 -1.2051 1.7819 -0.0565 C 0 0 0 0 0 0 -1.7451 2.9576 0.5201 C 0 0 0 0 0 0 -3.1088 2.9973 0.8755 C 0 0 0 0 0 0 -0.8828 4.1874 0.7467 C 0 0 0 0 0 0 0.1801 1.7175 -0.3630 N 0 0 0 0 0 0 0.7748 2.0176 -1.5509 C 0 0 0 0 0 0 -0.0595 2.5309 -2.9124 S 0 0 0 0 0 0 2.1129 1.8037 -1.4082 N 0 0 0 0 0 0 3.1539 2.0099 -2.2430 C 0 0 0 0 0 0 3.1331 2.5720 -3.3358 O 0 0 0 0 0 0 4.4677 1.5633 -1.6651 C 0 0 0 0 0 0 4.5746 0.3583 -0.9316 C 0 0 0 0 0 0 5.8162 -0.0507 -0.4045 C 0 0 0 0 0 0 6.9774 0.7349 -0.6092 C 0 0 0 0 0 0 6.8681 1.9245 -1.3551 C 0 0 0 0 0 0 5.6291 2.3335 -1.8852 C 0 0 0 0 0 0 8.2276 0.4130 -0.1295 O 0 0 0 0 0 0 8.3797 -0.8027 0.5883 C 0 0 0 0 0 0 -1.4702 -0.6366 -0.8441 C 0 0 0 0 0 0 -5.5320 1.6022 2.0821 H 0 0 0 0 0 0 -5.7880 2.9402 0.9537 H 0 0 0 0 0 0 -5.9904 1.2775 0.4048 H 0 0 0 0 0 0 -4.0231 -0.1615 -0.0389 H 0 0 0 0 0 0 -3.5287 3.8960 1.3034 H 0 0 0 0 0 0 -0.5157 4.5683 -0.2070 H 0 0 0 0 0 0 -1.4449 4.9859 1.2310 H 0 0 0 0 0 0 -0.0274 3.9471 1.3774 H 0 0 0 0 0 0 0.7581 1.4514 0.4153 H 0 0 0 0 0 0 2.4155 1.4274 -0.5296 H 0 0 0 0 0 0 3.7125 -0.2756 -0.7822 H 0 0 0 0 0 0 5.8552 -0.9774 0.1475 H 0 0 0 0 0 0 7.7487 2.5267 -1.5272 H 0 0 0 0 0 0 5.5703 3.2453 -2.4642 H 0 0 0 0 0 0 8.1146 -1.6643 -0.0260 H 0 0 0 0 0 0 9.4226 -0.9175 0.8835 H 0 0 0 0 0 0 7.7777 -0.8066 1.4978 H 0 0 0 0 0 0 -0.6115 -0.9879 -0.2728 H 0 0 0 0 0 0 -2.2166 -1.4310 -0.8526 H 0 0 0 0 0 0 -1.1557 -0.4624 -1.8736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 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 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00508537 > 13.9563 > 8.87809e-05 > 1 > ZINC00508537-292 $$$$ ZINC00508548 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.5696 -10.2003 0.8780 C 0 0 0 0 0 0 4.0656 -8.8122 0.5415 C 0 0 0 0 0 0 2.7164 -8.4765 0.7664 C 0 0 0 0 0 0 2.2475 -7.1893 0.4465 C 0 0 0 0 0 0 3.1181 -6.2312 -0.1202 C 0 0 0 0 0 0 4.4782 -6.5621 -0.3318 C 0 0 0 0 0 0 4.9421 -7.8541 -0.0056 C 0 0 0 0 0 0 5.4453 -5.5532 -0.9261 C 0 0 0 0 0 0 2.6748 -4.9061 -0.3844 N 0 0 0 0 0 0 1.6332 -4.4946 -1.1614 C 0 0 0 0 0 0 0.7063 -5.5112 -2.1212 S 0 0 0 0 0 0 1.5401 -3.1405 -1.0348 N 0 0 0 0 0 0 0.6696 -2.2421 -1.5440 C 0 0 0 0 0 0 -0.3432 -2.4732 -2.2007 O 0 0 0 0 0 0 0.9874 -0.8272 -1.1484 C 0 0 0 0 0 0 -0.0589 0.0637 -0.8291 C 0 0 0 0 0 0 0.2228 1.3941 -0.4630 C 0 0 0 0 0 0 1.5488 1.8667 -0.4222 C 0 0 0 0 0 0 2.5997 0.9795 -0.7626 C 0 0 0 0 0 0 2.3202 -0.3533 -1.1263 C 0 0 0 0 0 0 1.7305 3.1813 -0.0538 O 0 0 0 0 0 0 3.0521 3.7004 -0.0445 C 0 0 0 0 0 0 4.4769 -10.8534 0.0099 H 0 0 0 0 0 0 5.6175 -10.1728 1.1778 H 0 0 0 0 0 0 3.9970 -10.6356 1.6975 H 0 0 0 0 0 0 2.0334 -9.2024 1.1833 H 0 0 0 0 0 0 1.2113 -6.9445 0.6311 H 0 0 0 0 0 0 5.9758 -8.1164 -0.1790 H 0 0 0 0 0 0 5.6066 -4.7256 -0.2358 H 0 0 0 0 0 0 6.4127 -6.0087 -1.1389 H 0 0 0 0 0 0 5.0522 -5.1582 -1.8636 H 0 0 0 0 0 0 3.2757 -4.2009 0.0052 H 0 0 0 0 0 0 2.2142 -2.6979 -0.4392 H 0 0 0 0 0 0 -1.0856 -0.2752 -0.8641 H 0 0 0 0 0 0 -0.5882 2.0641 -0.2159 H 0 0 0 0 0 0 3.6297 1.3021 -0.7603 H 0 0 0 0 0 0 3.1401 -0.9981 -1.4074 H 0 0 0 0 0 0 3.5071 3.6504 -1.0346 H 0 0 0 0 0 0 3.0242 4.7488 0.2522 H 0 0 0 0 0 0 3.6828 3.1722 0.6717 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 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 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00508548 > 17.1948 > 9.53209e-05 > 1 > ZINC00508548-293 $$$$ ZINC00508648 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.2534 3.9608 0.4286 C 0 0 0 0 0 0 -2.1209 3.5885 -0.9208 C 0 0 0 0 0 0 -1.8630 2.2475 -1.2628 C 0 0 0 0 0 0 -1.7281 1.2584 -0.2580 C 0 0 0 0 0 0 -1.8692 1.6452 1.1024 C 0 0 0 0 0 0 -2.1300 2.9895 1.4382 C 0 0 0 0 0 0 -1.7426 0.6897 2.1298 C 0 0 0 0 0 0 -1.4697 -0.6526 1.8155 C 0 0 0 0 0 0 -1.3204 -1.0436 0.4734 C 0 0 0 0 0 0 -1.4454 -0.1003 -0.5709 C 0 0 0 0 0 0 -1.2887 -0.5927 -2.0107 C 0 0 0 0 0 0 0.0459 -0.2170 -2.6749 C 0 0 0 0 0 0 0.1571 -0.4578 -3.8744 O 0 0 0 0 0 0 0.9969 0.3266 -1.8844 N 0 0 0 0 0 0 2.2289 0.8433 -2.1558 C 0 0 0 0 0 0 2.8741 1.2080 -3.6654 S 0 0 0 0 0 0 2.8330 1.1922 -0.9728 N 0 0 0 0 0 0 2.7797 0.2965 0.1977 C 0 0 0 0 0 0 1.8063 0.8156 1.2696 C 0 0 0 0 0 0 2.3609 1.9649 2.1197 C 0 0 0 0 0 0 2.8362 3.1771 1.3057 C 0 0 0 0 0 0 4.0978 2.8793 0.4783 C 0 0 0 0 0 0 3.8297 2.2805 -0.9171 C 0 0 0 0 0 0 -2.4521 4.9905 0.6891 H 0 0 0 0 0 0 -2.2180 4.3337 -1.6975 H 0 0 0 0 0 0 -1.7699 2.0080 -2.3110 H 0 0 0 0 0 0 -2.2351 3.2836 2.4725 H 0 0 0 0 0 0 -1.8531 0.9824 3.1641 H 0 0 0 0 0 0 -1.3768 -1.3831 2.6065 H 0 0 0 0 0 0 -1.1166 -2.0822 0.2527 H 0 0 0 0 0 0 -2.1098 -0.2144 -2.6201 H 0 0 0 0 0 0 -1.3807 -1.6787 -2.0426 H 0 0 0 0 0 0 0.7423 0.3741 -0.9106 H 0 0 0 0 0 0 2.4888 -0.7108 -0.1062 H 0 0 0 0 0 0 3.7782 0.1762 0.6195 H 0 0 0 0 0 0 1.5427 -0.0062 1.9366 H 0 0 0 0 0 0 0.8755 1.1366 0.8081 H 0 0 0 0 0 0 3.1783 1.5994 2.7428 H 0 0 0 0 0 0 1.5828 2.2886 2.8124 H 0 0 0 0 0 0 3.0684 3.9797 2.0069 H 0 0 0 0 0 0 2.0360 3.5588 0.6695 H 0 0 0 0 0 0 4.7741 2.2369 1.0436 H 0 0 0 0 0 0 4.6482 3.8099 0.3339 H 0 0 0 0 0 0 4.7685 1.9323 -1.3511 H 0 0 0 0 0 0 3.4840 3.0975 -1.5532 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 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC00508648 > 20.3936 > 0.000132361 > 1 > ZINC00508648-294 $$$$ ZINC00508649 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.4882 -0.4138 -0.5108 C 0 0 0 0 0 0 2.6143 0.3196 0.8315 C 0 0 0 0 0 0 3.0438 1.7837 0.6402 C 0 0 0 0 0 0 3.1093 2.5407 1.9784 C 0 0 0 0 0 0 1.8255 2.4408 2.7020 N 0 0 0 0 0 0 1.4245 1.0451 2.9532 C 0 0 0 0 0 0 1.3062 0.2570 1.6372 C 0 0 0 0 0 0 0.9696 3.5054 2.8270 C 0 0 0 0 0 0 -0.7034 3.3798 2.7497 S 0 0 0 0 0 0 1.7019 4.5986 3.1738 N 0 0 0 0 0 0 1.3861 5.8963 3.3681 C 0 0 0 0 0 0 0.2749 6.4018 3.2322 O 0 0 0 0 0 0 2.5433 6.8223 3.7800 C 0 0 0 0 0 0 3.9171 6.1505 3.7060 C 0 0 0 0 0 0 4.5052 5.7006 4.9090 C 0 0 0 0 0 0 5.7454 5.0391 4.8974 C 0 0 0 0 0 0 6.4118 4.8176 3.6803 C 0 0 0 0 0 0 5.8431 5.2628 2.4710 C 0 0 0 0 0 0 4.5948 5.9415 2.4730 C 0 0 0 0 0 0 4.0520 6.3699 1.2366 C 0 0 0 0 0 0 4.7321 6.1218 0.0293 C 0 0 0 0 0 0 5.9656 5.4471 0.0388 C 0 0 0 0 0 0 6.5210 5.0207 1.2585 C 0 0 0 0 0 0 3.4293 -0.3934 -1.0611 H 0 0 0 0 0 0 2.2168 -1.4595 -0.3633 H 0 0 0 0 0 0 1.7238 0.0410 -1.1420 H 0 0 0 0 0 0 3.3892 -0.1836 1.4123 H 0 0 0 0 0 0 4.0161 1.8279 0.1477 H 0 0 0 0 0 0 2.3410 2.2895 -0.0241 H 0 0 0 0 0 0 3.8967 2.1192 2.6047 H 0 0 0 0 0 0 3.4065 3.5660 1.7646 H 0 0 0 0 0 0 0.4989 0.9703 3.5249 H 0 0 0 0 0 0 2.1865 0.5837 3.5819 H 0 0 0 0 0 0 0.4824 0.6616 1.0465 H 0 0 0 0 0 0 1.0472 -0.7801 1.8536 H 0 0 0 0 0 0 2.6861 4.4107 3.2811 H 0 0 0 0 0 0 2.5277 7.7224 3.1654 H 0 0 0 0 0 0 2.3517 7.1617 4.7983 H 0 0 0 0 0 0 4.0055 5.8560 5.8552 H 0 0 0 0 0 0 6.1868 4.6991 5.8235 H 0 0 0 0 0 0 7.3631 4.3050 3.6803 H 0 0 0 0 0 0 3.1085 6.8908 1.1806 H 0 0 0 0 0 0 4.3060 6.4522 -0.9074 H 0 0 0 0 0 0 6.4873 5.2592 -0.8887 H 0 0 0 0 0 0 7.4702 4.5045 1.2571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC00508649 > 19.7692 > 9.47677e-05 > 1 > ZINC00508649-295 $$$$ ZINC00511674 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -7.0121 4.3796 -0.5461 C 0 0 0 0 0 0 -5.7716 3.5384 -0.3277 C 0 0 0 0 0 0 -5.8813 2.2389 0.2042 C 0 0 0 0 0 0 -4.7267 1.4594 0.4088 C 0 0 0 0 0 0 -3.4479 1.9631 0.0880 C 0 0 0 0 0 0 -3.3464 3.2703 -0.4434 C 0 0 0 0 0 0 -4.5000 4.0520 -0.6491 C 0 0 0 0 0 0 -2.2740 1.1042 0.3249 C 0 0 0 0 0 0 -0.9850 1.4281 0.0971 C 0 0 0 0 0 0 0.0772 0.4744 0.3781 C 0 0 0 0 0 0 -0.1155 -0.6576 0.8180 O 0 0 0 0 0 0 1.2757 1.0262 0.1065 N 0 0 0 0 0 0 2.5450 0.5375 0.1666 C 0 0 0 0 0 0 3.0422 -1.0524 0.3745 S 0 0 0 0 0 0 3.3949 1.5590 -0.1600 N 0 0 0 0 0 0 4.6525 1.3506 -0.8992 C 0 0 0 0 0 0 4.8770 2.4752 -1.9267 C 0 0 0 0 0 0 4.7915 3.8636 -1.2790 C 0 0 0 0 0 0 3.4832 4.0162 -0.4929 C 0 0 0 0 0 0 3.3181 2.8681 0.5157 C 0 0 0 0 0 0 -7.2350 4.9605 0.3491 H 0 0 0 0 0 0 -6.8741 5.0697 -1.3789 H 0 0 0 0 0 0 -7.8741 3.7508 -0.7712 H 0 0 0 0 0 0 -6.8500 1.8331 0.4583 H 0 0 0 0 0 0 -4.8316 0.4645 0.8174 H 0 0 0 0 0 0 -2.3914 3.6975 -0.7033 H 0 0 0 0 0 0 -4.4035 5.0486 -1.0552 H 0 0 0 0 0 0 -2.4952 0.1206 0.7203 H 0 0 0 0 0 0 -0.7382 2.4005 -0.2971 H 0 0 0 0 0 0 1.2398 1.9847 -0.1889 H 0 0 0 0 0 0 5.4785 1.3142 -0.1875 H 0 0 0 0 0 0 4.6579 0.3985 -1.4319 H 0 0 0 0 0 0 4.1298 2.3958 -2.7176 H 0 0 0 0 0 0 5.8467 2.3477 -2.4096 H 0 0 0 0 0 0 4.8699 4.6408 -2.0402 H 0 0 0 0 0 0 5.6395 4.0027 -0.6067 H 0 0 0 0 0 0 2.6388 4.0303 -1.1831 H 0 0 0 0 0 0 3.4742 4.9749 0.0275 H 0 0 0 0 0 0 2.4008 3.0036 1.0899 H 0 0 0 0 0 0 4.1260 2.9117 1.2482 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 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 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC00511674 > 14.3911 > 7.05751e-05 > 1 > ZINC00511674-296 $$$$ ZINC00511678 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -5.4733 1.7527 10.8214 C 0 0 0 0 0 0 -4.5707 1.2417 9.7175 C 0 0 0 0 0 0 -3.7337 0.1318 9.9436 C 0 0 0 0 0 0 -2.8935 -0.3403 8.9170 C 0 0 0 0 0 0 -2.8744 0.2865 7.6526 C 0 0 0 0 0 0 -3.7164 1.4024 7.4347 C 0 0 0 0 0 0 -4.5579 1.8764 8.4601 C 0 0 0 0 0 0 -1.9741 -0.2487 6.6158 C 0 0 0 0 0 0 -1.8149 0.2334 5.3666 C 0 0 0 0 0 0 -0.8863 -0.3995 4.4427 C 0 0 0 0 0 0 -0.2084 -1.3872 4.7200 O 0 0 0 0 0 0 -0.8784 0.2674 3.2724 N 0 0 0 0 0 0 -0.2182 0.0676 2.0975 C 0 0 0 0 0 0 0.7052 -1.2635 1.6501 S 0 0 0 0 0 0 -0.5492 1.0880 1.2382 N 0 0 0 0 0 0 -0.4927 0.9070 -0.2260 C 0 0 0 0 0 0 -1.3526 1.8838 -1.0535 C 0 0 0 0 0 0 -2.7787 2.0990 -0.5174 C 0 0 0 0 0 0 -2.8599 3.2144 0.5367 C 0 0 0 0 0 0 -2.1716 2.8841 1.8685 C 0 0 0 0 0 0 -0.6928 2.4780 1.7159 C 0 0 0 0 0 0 -4.9498 2.4985 11.4201 H 0 0 0 0 0 0 -6.3725 2.2115 10.4093 H 0 0 0 0 0 0 -5.7828 0.9397 11.4788 H 0 0 0 0 0 0 -3.7308 -0.3630 10.9042 H 0 0 0 0 0 0 -2.2590 -1.1934 9.1097 H 0 0 0 0 0 0 -3.7361 1.9136 6.4858 H 0 0 0 0 0 0 -5.1937 2.7304 8.2763 H 0 0 0 0 0 0 -1.3952 -1.1150 6.9107 H 0 0 0 0 0 0 -2.3802 1.0943 5.0484 H 0 0 0 0 0 0 -1.4635 1.0826 3.2511 H 0 0 0 0 0 0 -0.8393 -0.0994 -0.4682 H 0 0 0 0 0 0 0.5462 0.9588 -0.5560 H 0 0 0 0 0 0 -0.8434 2.8422 -1.1615 H 0 0 0 0 0 0 -1.4169 1.4843 -2.0666 H 0 0 0 0 0 0 -3.4168 2.3855 -1.3545 H 0 0 0 0 0 0 -3.1929 1.1653 -0.1342 H 0 0 0 0 0 0 -2.4362 4.1317 0.1250 H 0 0 0 0 0 0 -3.9093 3.4390 0.7329 H 0 0 0 0 0 0 -2.2277 3.7687 2.5045 H 0 0 0 0 0 0 -2.7385 2.1099 2.3854 H 0 0 0 0 0 0 -0.1843 3.1585 1.0318 H 0 0 0 0 0 0 -0.1690 2.6123 2.6643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 M END > ZINC00511678 > 14.734 > 5.61038e-05 > 1 > ZINC00511678-297 $$$$ ZINC00512915 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -7.9151 1.3989 0.9562 C 0 0 0 0 0 0 -6.8335 1.1382 -0.0708 C 0 0 0 0 0 0 -7.1587 0.7510 -1.3812 C 0 0 0 0 0 0 -6.1116 0.5308 -2.2903 C 0 0 0 0 0 0 -4.8111 0.6735 -1.9650 N 0 0 0 0 0 0 -4.4833 1.0013 -0.6994 C 0 0 0 0 0 0 -5.4763 1.2850 0.2651 C 0 0 0 0 0 0 -3.1087 1.1968 -0.4086 N 0 0 0 0 0 0 -2.3533 0.7619 0.6411 C 0 0 0 0 0 0 -2.9036 -0.2205 1.8872 S 0 0 0 0 0 0 -1.0962 1.2653 0.4693 N 0 0 0 0 0 0 0.0503 1.1054 1.1655 C 0 0 0 0 0 0 0.2490 0.3437 2.1097 O 0 0 0 0 0 0 1.1884 1.9128 0.6093 C 0 0 0 0 0 0 0.9882 3.2358 0.1475 C 0 0 0 0 0 0 2.0671 3.9816 -0.3699 C 0 0 0 0 0 0 3.3538 3.4093 -0.4217 C 0 0 0 0 0 0 3.5678 2.1016 0.0572 C 0 0 0 0 0 0 2.4867 1.3597 0.5748 C 0 0 0 0 0 0 4.9544 1.4935 0.0157 C 0 0 0 0 0 0 1.8473 5.3962 -0.8656 C 0 0 0 0 0 0 -7.5947 1.0653 1.9437 H 0 0 0 0 0 0 -8.1377 2.4647 1.0079 H 0 0 0 0 0 0 -8.8322 0.8666 0.7031 H 0 0 0 0 0 0 -8.1850 0.6250 -1.6935 H 0 0 0 0 0 0 -6.3229 0.2427 -3.3095 H 0 0 0 0 0 0 -5.2008 1.5926 1.2638 H 0 0 0 0 0 0 -2.6154 1.5741 -1.1984 H 0 0 0 0 0 0 -0.9576 1.8795 -0.3122 H 0 0 0 0 0 0 0.0113 3.6942 0.2032 H 0 0 0 0 0 0 4.1823 3.9783 -0.8196 H 0 0 0 0 0 0 2.6480 0.3567 0.9472 H 0 0 0 0 0 0 5.1112 0.9772 -0.9315 H 0 0 0 0 0 0 5.7205 2.2623 0.1199 H 0 0 0 0 0 0 5.0889 0.7751 0.8251 H 0 0 0 0 0 0 1.6001 5.3900 -1.9274 H 0 0 0 0 0 0 1.0335 5.8793 -0.3242 H 0 0 0 0 0 0 2.7447 6.0000 -0.7265 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 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 30 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 31 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 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00512915 > -11.4306 > 0.000177505 > 1 > ZINC00512915-298 $$$$ ZINC00520433 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.3185 1.2466 -1.4197 C 0 0 0 0 0 0 -1.1485 1.7823 -0.6199 C 0 0 0 0 0 0 -0.2581 0.8920 0.0136 C 0 0 0 0 0 0 0.8263 1.3936 0.7580 C 0 0 0 0 0 0 1.0235 2.7831 0.8708 C 0 0 0 0 0 0 0.1406 3.6828 0.2354 C 0 0 0 0 0 0 -0.9493 3.1739 -0.5029 C 0 0 0 0 0 0 0.2874 5.0173 0.3437 N 0 0 0 0 0 0 1.3143 5.8877 0.3105 C 0 0 0 0 0 0 1.0919 7.2873 0.2787 C 0 0 0 0 0 0 -0.1031 8.1212 0.2909 C 0 0 0 0 0 0 0.2285 9.4566 0.2285 C 0 0 0 0 0 0 1.9365 9.7786 0.1589 S 0 0 0 0 0 0 2.2909 8.0620 0.2171 C 0 0 0 0 0 0 3.5652 7.5805 0.1950 N 0 0 0 0 0 0 3.5970 6.2523 0.2324 C 0 0 0 0 0 0 2.5727 5.4065 0.2879 N 0 0 0 0 0 0 4.9723 5.6230 0.2187 C 0 0 0 0 0 0 -0.7595 10.5775 0.2159 C 0 0 0 0 0 0 -2.1766 10.0899 -0.1300 C 0 0 0 0 0 0 -2.5262 8.7999 0.6348 C 0 0 0 0 0 0 -1.5361 7.6550 0.3399 C 0 0 0 0 0 0 -3.2056 1.1793 -0.7897 H 0 0 0 0 0 0 -2.5435 1.8992 -2.2637 H 0 0 0 0 0 0 -2.1005 0.2533 -1.8134 H 0 0 0 0 0 0 -0.4016 -0.1761 -0.0668 H 0 0 0 0 0 0 1.5094 0.7142 1.2453 H 0 0 0 0 0 0 1.8571 3.1538 1.4493 H 0 0 0 0 0 0 -1.6365 3.8488 -0.9914 H 0 0 0 0 0 0 -0.5767 5.5182 0.2258 H 0 0 0 0 0 0 5.6696 6.2252 -0.3641 H 0 0 0 0 0 0 5.3535 5.5410 1.2360 H 0 0 0 0 0 0 4.9401 4.6248 -0.2189 H 0 0 0 0 0 0 -0.7682 11.0477 1.1999 H 0 0 0 0 0 0 -0.4481 11.3482 -0.4901 H 0 0 0 0 0 0 -2.9058 10.8742 0.0749 H 0 0 0 0 0 0 -2.2330 9.8862 -1.2001 H 0 0 0 0 0 0 -2.5019 9.0198 1.7032 H 0 0 0 0 0 0 -3.5455 8.4818 0.4132 H 0 0 0 0 0 0 -1.6657 6.8775 1.0938 H 0 0 0 0 0 0 -1.7982 7.2029 -0.6176 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 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 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 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00520433 > -35.802 > 4.27139e-05 > 1 > ZINC00520433-299 $$$$ ZINC00520742 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.6590 0.1230 -7.5625 C 0 0 0 0 0 0 -0.4157 -0.4697 -6.1902 C 0 0 0 0 0 0 0.2268 0.2918 -5.1934 C 0 0 0 0 0 0 0.4540 -0.2597 -3.9179 C 0 0 0 0 0 0 0.0373 -1.5759 -3.6235 C 0 0 0 0 0 0 -0.5963 -2.3381 -4.6272 C 0 0 0 0 0 0 -0.8243 -1.7878 -5.9034 C 0 0 0 0 0 0 0.2602 -2.1396 -2.4207 N 0 0 0 0 0 0 0.1826 -1.7478 -1.1345 C 0 0 0 0 0 0 0.3297 -2.6750 -0.0725 C 0 0 0 0 0 0 0.5904 -4.1075 -0.0102 C 0 0 0 0 0 0 0.6265 -4.5444 1.2955 C 0 0 0 0 0 0 0.3635 -3.3026 2.4847 S 0 0 0 0 0 0 0.1911 -2.0942 1.2255 C 0 0 0 0 0 0 -0.0524 -0.7828 1.5035 N 0 0 0 0 0 0 -0.1609 -0.0510 0.3992 C 0 0 0 0 0 0 -0.0590 -0.4499 -0.8649 N 0 0 0 0 0 0 -0.4252 1.4237 0.6066 C 0 0 0 0 0 0 0.8655 -5.9596 1.7113 C 0 0 0 0 0 0 0.6629 -6.9426 0.5459 C 0 0 0 0 0 0 1.3261 -6.4250 -0.7438 C 0 0 0 0 0 0 0.7811 -5.0478 -1.1732 C 0 0 0 0 0 0 0.1933 -0.0731 -8.2133 H 0 0 0 0 0 0 -1.5493 -0.3080 -8.0214 H 0 0 0 0 0 0 -0.8030 1.2021 -7.4999 H 0 0 0 0 0 0 0.5502 1.3016 -5.3989 H 0 0 0 0 0 0 0.9515 0.3355 -3.1662 H 0 0 0 0 0 0 -0.9208 -3.3485 -4.4279 H 0 0 0 0 0 0 -1.3149 -2.3828 -6.6597 H 0 0 0 0 0 0 0.3111 -3.1432 -2.4597 H 0 0 0 0 0 0 0.5172 1.9564 0.7294 H 0 0 0 0 0 0 -0.9530 1.8493 -0.2473 H 0 0 0 0 0 0 -1.0336 1.5880 1.4962 H 0 0 0 0 0 0 1.8861 -6.0469 2.0857 H 0 0 0 0 0 0 0.2100 -6.2258 2.5414 H 0 0 0 0 0 0 1.0458 -7.9280 0.8128 H 0 0 0 0 0 0 -0.4056 -7.0645 0.3631 H 0 0 0 0 0 0 2.3988 -6.3388 -0.5645 H 0 0 0 0 0 0 1.2105 -7.1446 -1.5551 H 0 0 0 0 0 0 1.4584 -4.6186 -1.9125 H 0 0 0 0 0 0 -0.1754 -5.1914 -1.6778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 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 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00520742 > -38.3521 > 0.000152792 > 1 > ZINC00520742-300 $$$$ ZINC00520931 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -1.4335 2.1507 -0.1415 C 0 0 0 0 0 0 -0.2638 1.3792 0.0229 C 0 0 0 0 0 0 0.9908 2.0053 0.1645 C 0 0 0 0 0 0 1.0738 3.4092 0.1417 C 0 0 0 0 0 0 -0.1186 4.2062 -0.0253 C 0 0 0 0 0 0 -1.3660 3.5589 -0.1662 C 0 0 0 0 0 0 0.1005 5.6127 -0.0304 C 0 0 0 0 0 0 1.4049 5.8040 0.1259 C 0 0 0 0 0 0 2.5248 4.4768 0.2954 S 0 0 0 0 0 0 1.7437 7.1853 0.1311 C 0 0 0 0 0 0 0.6098 7.9721 -0.0226 C 0 0 0 0 0 0 -0.8835 7.0117 -0.1926 S 0 0 0 0 0 0 0.5115 9.4448 -0.0868 C 0 0 0 0 0 0 1.5254 10.1226 -0.2357 O 0 0 0 0 0 0 -0.7047 9.9869 0.0670 N 0 0 0 0 0 0 -0.9965 11.4152 0.0522 C 0 0 0 0 0 0 -0.8118 12.0180 1.4595 C 0 0 0 0 0 0 -1.1914 13.5074 1.4882 C 0 0 0 0 0 0 -2.6235 13.7303 0.9771 C 0 0 0 0 0 0 -2.8068 13.1360 -0.4284 C 0 0 0 0 0 0 -2.4323 11.6452 -0.4571 C 0 0 0 0 0 0 -2.3892 1.6584 -0.2496 H 0 0 0 0 0 0 -0.3296 0.3008 0.0398 H 0 0 0 0 0 0 1.8853 1.4127 0.2895 H 0 0 0 0 0 0 -2.2670 4.1409 -0.2928 H 0 0 0 0 0 0 2.7516 7.5589 0.2394 H 0 0 0 0 0 0 -1.4768 9.3550 0.2042 H 0 0 0 0 0 0 -0.3079 11.9126 -0.6353 H 0 0 0 0 0 0 -1.4226 11.4748 2.1818 H 0 0 0 0 0 0 0.2242 11.9006 1.7815 H 0 0 0 0 0 0 -0.4903 14.0723 0.8720 H 0 0 0 0 0 0 -1.0917 13.8967 2.5020 H 0 0 0 0 0 0 -2.8516 14.7969 0.9631 H 0 0 0 0 0 0 -3.3350 13.2728 1.6661 H 0 0 0 0 0 0 -2.1855 13.6819 -1.1400 H 0 0 0 0 0 0 -3.8385 13.2674 -0.7568 H 0 0 0 0 0 0 -2.5334 11.2639 -1.4742 H 0 0 0 0 0 0 -3.1409 11.0869 0.1563 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00520931 > 23.9096 > 6.93575e-05 > 1 > ZINC00520931-301 $$$$ ZINC00521995 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.2464 0.5755 -1.1365 C 0 0 0 0 0 0 2.9630 1.4154 -1.1964 C 0 0 0 0 0 0 2.1375 1.0485 -2.4405 C 0 0 0 0 0 0 2.1670 1.2835 0.1283 C 0 0 0 0 0 0 0.9191 2.1022 0.1601 N 0 0 0 0 0 0 1.0916 3.4547 0.3538 C 0 0 0 0 0 0 2.2050 3.9112 0.6286 O 0 0 0 0 0 0 -0.1082 4.3158 0.2380 C 0 0 0 0 0 0 -1.3034 3.6924 0.1796 C 0 0 0 0 0 0 -1.3700 2.3092 0.1279 N 0 0 0 0 0 0 -2.2823 1.8869 0.0475 H 0 0 0 0 0 0 -0.3101 1.4809 0.0316 C 0 0 0 0 0 0 -0.6579 -0.1354 -0.1973 S 0 0 0 0 0 0 -2.6027 4.3845 0.1129 C 0 0 0 0 0 0 -3.8363 3.7007 0.2635 C 0 0 0 0 0 0 -5.0577 4.3987 0.2158 C 0 0 0 0 0 0 -5.0638 5.7906 0.0237 C 0 0 0 0 0 0 -3.8464 6.4796 -0.1159 C 0 0 0 0 0 0 -2.6203 5.7826 -0.0671 C 0 0 0 0 0 0 -1.3340 6.5684 -0.2329 C 0 0 0 0 0 0 0.0101 5.8640 0.1590 C 0 0 0 0 0 0 1.0902 6.3745 -0.8337 C 0 0 0 0 0 0 1.4308 7.7886 -0.3580 C 0 0 0 0 0 0 1.2540 7.7613 1.1651 C 0 0 0 0 0 0 0.4964 6.4653 1.4997 C 0 0 0 0 0 0 4.0225 -0.4870 -1.0348 H 0 0 0 0 0 0 4.8454 0.7039 -2.0386 H 0 0 0 0 0 0 4.8680 0.8669 -0.2891 H 0 0 0 0 0 0 3.2751 2.4548 -1.3103 H 0 0 0 0 0 0 1.7767 0.0206 -2.3876 H 0 0 0 0 0 0 1.2725 1.7006 -2.5591 H 0 0 0 0 0 0 2.7341 1.1413 -3.3484 H 0 0 0 0 0 0 2.8120 1.5774 0.9593 H 0 0 0 0 0 0 2.0051 0.2276 0.3380 H 0 0 0 0 0 0 -3.8759 2.6350 0.4285 H 0 0 0 0 0 0 -5.9909 3.8661 0.3311 H 0 0 0 0 0 0 -5.9997 6.3297 -0.0132 H 0 0 0 0 0 0 -3.8572 7.5504 -0.2620 H 0 0 0 0 0 0 -1.3193 6.8306 -1.2914 H 0 0 0 0 0 0 -1.4389 7.5231 0.2851 H 0 0 0 0 0 0 2.0124 5.8001 -0.8023 H 0 0 0 0 0 0 0.7680 6.3538 -1.8756 H 0 0 0 0 0 0 0.7373 8.5068 -0.7977 H 0 0 0 0 0 0 2.4371 8.0900 -0.6522 H 0 0 0 0 0 0 0.7065 8.6414 1.5050 H 0 0 0 0 0 0 2.2223 7.7704 1.6679 H 0 0 0 0 0 0 -0.3245 6.6393 2.1974 H 0 0 0 0 0 0 1.1849 5.7934 2.0123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC00521995 > 43.7813 > 6.6015e-05 > 1 > ZINC00521995-302 $$$$ ZINC00528512 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.5054 9.5721 4.1079 C 0 0 0 0 0 0 0.4856 8.3358 5.0171 C 0 0 0 0 0 0 -0.1045 7.0938 4.3219 C 0 0 0 0 0 0 -0.0718 5.8378 5.2022 C 0 0 0 0 0 0 -0.2392 5.9617 6.4129 O 0 0 0 0 0 0 0.1326 4.6836 4.5296 N 0 0 0 0 0 0 0.2412 3.3891 4.9447 C 0 0 0 0 0 0 0.1807 2.7870 6.5089 S 0 0 0 0 0 0 0.3797 2.6312 3.8236 N 0 0 0 0 0 0 0.5036 1.2227 3.6647 C 0 0 0 0 0 0 1.4108 0.4396 4.4147 C 0 0 0 0 0 0 1.5311 -0.9391 4.1636 C 0 0 0 0 0 0 0.7621 -1.5376 3.1488 C 0 0 0 0 0 0 -0.1202 -0.7628 2.3713 C 0 0 0 0 0 0 -0.2449 0.6303 2.6166 C 0 0 0 0 0 0 -1.0650 1.4184 1.8763 N 0 0 0 0 0 0 -2.3867 1.7917 2.3781 C 0 0 0 0 0 0 -2.7253 3.2491 2.0220 C 0 0 0 0 0 0 -2.5621 3.5045 0.5159 C 0 0 0 0 0 0 -1.1594 3.0811 0.0532 C 0 0 0 0 0 0 -0.8682 1.6228 0.4428 C 0 0 0 0 0 0 -1.0419 -1.5578 1.1408 Cl 0 0 0 0 0 0 1.1124 9.4030 3.2181 H 0 0 0 0 0 0 -0.5005 9.8416 3.7839 H 0 0 0 0 0 0 0.9229 10.4318 4.6335 H 0 0 0 0 0 0 -0.0914 8.5631 5.9156 H 0 0 0 0 0 0 1.4998 8.1204 5.3574 H 0 0 0 0 0 0 0.4405 6.9074 3.3960 H 0 0 0 0 0 0 -1.1422 7.2838 4.0463 H 0 0 0 0 0 0 0.2357 4.8277 3.5422 H 0 0 0 0 0 0 0.0957 3.0501 2.9507 H 0 0 0 0 0 0 2.0198 0.8886 5.1862 H 0 0 0 0 0 0 2.2141 -1.5363 4.7507 H 0 0 0 0 0 0 0.8499 -2.5974 2.9601 H 0 0 0 0 0 0 -2.4374 1.6512 3.4599 H 0 0 0 0 0 0 -3.1283 1.1184 1.9446 H 0 0 0 0 0 0 -3.7462 3.4762 2.3317 H 0 0 0 0 0 0 -2.0799 3.9239 2.5836 H 0 0 0 0 0 0 -3.3135 2.9349 -0.0329 H 0 0 0 0 0 0 -2.7381 4.5558 0.2868 H 0 0 0 0 0 0 -1.0711 3.1995 -1.0275 H 0 0 0 0 0 0 -0.4094 3.7361 0.4970 H 0 0 0 0 0 0 -1.5320 0.9541 -0.1079 H 0 0 0 0 0 0 0.1511 1.3548 0.1592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 M END > ZINC00528512 > 23.6662 > 0.000111472 > 1 > ZINC00528512-303 $$$$ ZINC00534196 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.9877 0.6008 1.9298 C 0 0 0 0 0 0 -0.7963 1.5474 1.7271 C 0 0 0 0 0 0 0.0732 1.1993 0.5024 C 0 0 1 0 0 0 -0.5735 1.1621 -0.3759 H 0 0 0 0 0 0 1.1196 2.3044 0.2336 C 0 0 0 0 0 0 1.9688 2.0410 -1.0267 C 0 0 0 0 0 0 2.4283 0.6100 -1.1268 C 0 0 0 0 0 0 3.4369 0.0965 -2.0099 C 0 0 0 0 0 0 3.6253 -1.2577 -1.8548 C 0 0 0 0 0 0 2.5488 -1.9386 -0.6708 S 0 0 0 0 0 0 1.8559 -0.3734 -0.3589 C 0 0 0 0 0 0 0.7612 -0.1786 0.6379 C 0 0 0 0 0 0 4.2352 0.9034 -2.9797 C 0 0 0 0 0 0 4.6230 2.0427 -2.7305 O 0 0 0 0 0 0 4.4051 0.2745 -4.1542 N 0 0 0 0 0 0 5.1184 0.6878 -5.3116 C 0 0 0 0 0 0 4.8368 0.0149 -6.5199 C 0 0 0 0 0 0 5.5170 0.3578 -7.7039 C 0 0 0 0 0 0 6.4921 1.3720 -7.6896 C 0 0 0 0 0 0 6.7923 2.0423 -6.4871 C 0 0 0 0 0 0 6.1090 1.6999 -5.3020 C 0 0 0 0 0 0 7.8428 3.1337 -6.4646 C 0 0 0 0 0 0 -2.6234 0.5701 1.0445 H 0 0 0 0 0 0 -1.6619 -0.4167 2.1461 H 0 0 0 0 0 0 -2.6037 0.9298 2.7672 H 0 0 0 0 0 0 -0.1819 1.5596 2.6285 H 0 0 0 0 0 0 -1.1828 2.5612 1.6141 H 0 0 0 0 0 0 0.6429 3.2817 0.1520 H 0 0 0 0 0 0 1.7876 2.3627 1.0943 H 0 0 0 0 0 0 2.8186 2.7238 -1.0237 H 0 0 0 0 0 0 1.3835 2.2918 -1.9116 H 0 0 0 0 0 0 4.3434 -1.8972 -2.3468 H 0 0 0 0 0 0 1.1865 -0.2797 1.6369 H 0 0 0 0 0 0 0.0264 -0.9774 0.5352 H 0 0 0 0 0 0 3.9009 -0.5935 -4.2225 H 0 0 0 0 0 0 4.0909 -0.7657 -6.5535 H 0 0 0 0 0 0 5.2897 -0.1572 -8.6259 H 0 0 0 0 0 0 7.0081 1.6312 -8.6032 H 0 0 0 0 0 0 6.3634 2.2227 -4.3919 H 0 0 0 0 0 0 8.3999 3.1146 -5.5273 H 0 0 0 0 0 0 8.5548 3.0124 -7.2813 H 0 0 0 0 0 0 7.3702 4.1113 -6.5623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 12 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 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00534196 > 3_S_12_5_2_4 > 11.0415 > 9.7986e-05 > 1 > 3_S_12_5_2_4 > 3_S_12_5_2_4 > ZINC00534196-304 $$$$ ZINC00534197 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 11.4173 2.7502 1.2919 C 0 0 0 0 0 0 10.4199 2.4074 0.1764 C 0 0 0 0 0 0 8.9514 2.3732 0.6448 C 0 0 2 0 0 0 8.8774 1.6806 1.4851 H 0 0 0 0 0 0 8.0285 1.8176 -0.4641 C 0 0 0 0 0 0 6.5585 1.6933 -0.0156 C 0 0 0 0 0 0 6.0791 2.9129 0.7246 C 0 0 0 0 0 0 4.7138 3.2635 0.9910 C 0 0 0 0 0 0 4.6066 4.4221 1.7256 C 0 0 0 0 0 0 6.1608 5.1186 2.0809 S 0 0 0 0 0 0 6.9654 3.8254 1.2392 C 0 0 0 0 0 0 8.4534 3.7542 1.1322 C 0 0 0 0 0 0 3.5237 2.4646 0.5757 C 0 0 0 0 0 0 3.5351 1.2357 0.5444 O 0 0 0 0 0 0 2.4991 3.2344 0.1741 N 0 0 0 0 0 0 1.1998 2.8612 -0.2637 C 0 0 0 0 0 0 0.4506 3.8291 -0.9663 C 0 0 0 0 0 0 -0.8513 3.5369 -1.4156 C 0 0 0 0 0 0 -1.4205 2.2759 -1.1591 C 0 0 0 0 0 0 -0.6882 1.3054 -0.4468 C 0 0 0 0 0 0 0.6166 1.5980 0.0008 C 0 0 0 0 0 0 -1.2962 -0.0534 -0.1655 C 0 0 0 0 0 0 12.4420 2.6974 0.9233 H 0 0 0 0 0 0 11.2614 3.7581 1.6765 H 0 0 0 0 0 0 11.3307 2.0542 2.1269 H 0 0 0 0 0 0 10.6876 1.4315 -0.2310 H 0 0 0 0 0 0 10.5325 3.1166 -0.6449 H 0 0 0 0 0 0 8.0752 2.4891 -1.3225 H 0 0 0 0 0 0 8.3830 0.8480 -0.8153 H 0 0 0 0 0 0 5.9316 1.4965 -0.8858 H 0 0 0 0 0 0 6.4541 0.8214 0.6312 H 0 0 0 0 0 0 3.7150 4.8955 2.1095 H 0 0 0 0 0 0 8.7833 4.5284 0.4387 H 0 0 0 0 0 0 8.9016 3.9956 2.0963 H 0 0 0 0 0 0 2.7223 4.2147 0.1359 H 0 0 0 0 0 0 0.8689 4.8028 -1.1754 H 0 0 0 0 0 0 -1.4148 4.2811 -1.9594 H 0 0 0 0 0 0 -2.4195 2.0585 -1.5094 H 0 0 0 0 0 0 1.1537 0.8401 0.5517 H 0 0 0 0 0 0 -0.9849 -0.4210 0.8128 H 0 0 0 0 0 0 -2.3855 -0.0077 -0.1764 H 0 0 0 0 0 0 -0.9742 -0.7718 -0.9198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 12 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 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00534197 > 3_R_12_5_2_4 > 10.7908 > 9.28097e-05 > 1 > 3_R_12_5_2_4 > 3_R_12_5_2_4 > ZINC00534197-305 $$$$ ZINC00534964 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.9438 0.3246 0.6191 C 0 0 0 0 0 0 1.0027 1.4780 0.3374 C 0 0 0 0 0 0 1.4928 2.7985 0.3148 C 0 0 0 0 0 0 0.6188 3.8720 0.0527 C 0 0 0 0 0 0 -0.7497 3.6247 -0.1785 C 0 0 0 0 0 0 -1.2544 2.3024 -0.1451 C 0 0 0 0 0 0 -0.3663 1.2344 0.1055 C 0 0 0 0 0 0 -2.6153 1.9738 -0.3879 N 0 0 0 0 0 0 -3.7073 2.7548 -0.3550 C 0 0 0 0 0 0 -3.7195 3.9326 -0.0041 O 0 0 0 0 0 0 -4.9518 2.0110 -0.7114 C 0 0 0 0 0 0 -4.9907 1.1016 -1.7434 C 0 0 0 0 0 0 -6.5620 0.3779 -1.9219 S 0 0 0 0 0 0 -7.1834 1.3359 -0.6093 C 0 0 0 0 0 0 -6.2277 2.1618 -0.0707 C 0 0 0 0 0 0 -6.5454 3.0708 1.0889 C 0 0 0 0 0 0 -8.0617 3.2203 1.3319 C 0 0 0 0 0 0 -8.8234 1.8812 1.2260 C 0 0 2 0 0 0 -8.3984 1.2121 1.9761 H 0 0 0 0 0 0 -8.6020 1.2308 -0.1558 C 0 0 0 0 0 0 -10.3170 2.0530 1.5384 C 0 0 0 0 0 0 1.1450 5.2923 0.0254 C 0 0 0 0 0 0 1.9774 0.1202 1.6895 H 0 0 0 0 0 0 1.6176 -0.5803 0.1057 H 0 0 0 0 0 0 2.9548 0.5553 0.2819 H 0 0 0 0 0 0 2.5408 2.9891 0.4981 H 0 0 0 0 0 0 -1.3971 4.4640 -0.3851 H 0 0 0 0 0 0 -0.7327 0.2185 0.1300 H 0 0 0 0 0 0 -2.8185 1.0042 -0.5630 H 0 0 0 0 0 0 -4.1998 0.8247 -2.4250 H 0 0 0 0 0 0 -6.0765 2.6762 1.9906 H 0 0 0 0 0 0 -6.1169 4.0615 0.9358 H 0 0 0 0 0 0 -8.2325 3.6914 2.3004 H 0 0 0 0 0 0 -8.4650 3.9056 0.5848 H 0 0 0 0 0 0 -9.2348 1.7193 -0.8977 H 0 0 0 0 0 0 -8.9102 0.1850 -0.1310 H 0 0 0 0 0 0 -10.7973 2.7268 0.8281 H 0 0 0 0 0 0 -10.8394 1.0968 1.4954 H 0 0 0 0 0 0 -10.4653 2.4632 2.5378 H 0 0 0 0 0 0 1.0236 5.7560 1.0046 H 0 0 0 0 0 0 2.2029 5.3143 -0.2375 H 0 0 0 0 0 0 0.6040 5.8919 -0.7074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 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 30 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00534964 > 18_R_20_17_21_19 > 9.28013 > 4.43953e-05 > 1 > 18_R_20_17_21_19 > 18_R_20_17_21_19 > ZINC00534964-306 $$$$ ZINC00534965 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.8980 -0.7410 3.0522 C 0 0 0 0 0 0 5.6572 -0.3033 3.8030 C 0 0 0 0 0 0 5.5313 -0.5732 5.1800 C 0 0 0 0 0 0 4.3781 -0.1634 5.8777 C 0 0 0 0 0 0 3.3467 0.5100 5.1922 C 0 0 0 0 0 0 3.4551 0.7746 3.8101 C 0 0 0 0 0 0 4.6236 0.3702 3.1207 C 0 0 0 0 0 0 2.3819 1.4742 3.1953 N 0 0 0 0 0 0 2.0688 1.5975 1.8951 C 0 0 0 0 0 0 2.6436 1.0195 0.9753 O 0 0 0 0 0 0 0.8687 2.4582 1.6762 C 0 0 0 0 0 0 0.6690 3.6268 2.3749 C 0 0 0 0 0 0 -0.8153 4.4143 1.9264 S 0 0 0 0 0 0 -1.1563 3.1693 0.7598 C 0 0 0 0 0 0 -0.1776 2.2068 0.7259 C 0 0 0 0 0 0 -0.2772 1.0250 -0.2044 C 0 0 0 0 0 0 -1.3490 1.2150 -1.2978 C 0 0 0 0 0 0 -2.6588 1.8288 -0.7569 C 0 0 1 0 0 0 -3.0366 1.1501 0.0096 H 0 0 0 0 0 0 -2.3898 3.1897 -0.0810 C 0 0 0 0 0 0 -3.7265 1.9427 -1.8547 C 0 0 0 0 0 0 4.2443 -0.4540 7.3585 C 0 0 0 0 0 0 6.7342 -1.7166 2.5938 H 0 0 0 0 0 0 7.1454 -0.0291 2.2641 H 0 0 0 0 0 0 7.7563 -0.8141 3.7206 H 0 0 0 0 0 0 6.3213 -1.0950 5.7015 H 0 0 0 0 0 0 2.4645 0.8156 5.7355 H 0 0 0 0 0 0 4.7481 0.5721 2.0672 H 0 0 0 0 0 0 1.7162 1.9072 3.8128 H 0 0 0 0 0 0 1.3107 4.0870 3.1118 H 0 0 0 0 0 0 -0.5135 0.1328 0.3760 H 0 0 0 0 0 0 0.6808 0.8262 -0.6853 H 0 0 0 0 0 0 -0.9472 1.8810 -2.0629 H 0 0 0 0 0 0 -1.5394 0.2624 -1.7932 H 0 0 0 0 0 0 -2.2713 3.9614 -0.8426 H 0 0 0 0 0 0 -3.2490 3.4843 0.5225 H 0 0 0 0 0 0 -3.9490 0.9679 -2.2897 H 0 0 0 0 0 0 -4.6584 2.3442 -1.4554 H 0 0 0 0 0 0 -3.3995 2.5997 -2.6613 H 0 0 0 0 0 0 3.7531 -1.4156 7.5095 H 0 0 0 0 0 0 5.2227 -0.4893 7.8387 H 0 0 0 0 0 0 3.6544 0.3161 7.8562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 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 30 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00534965 > 18_S_20_17_21_19 > 9.28014 > 7.65621e-05 > 1 > 18_S_20_17_21_19 > 18_S_20_17_21_19 > ZINC00534965-307 $$$$ ZINC00536050 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.3438 5.2319 0.1714 C 0 0 0 0 0 0 -1.2358 3.7041 0.2554 C 0 0 1 0 0 0 -2.1770 3.3279 0.6597 H 0 0 0 0 0 0 -1.0266 3.0753 -1.1328 C 0 0 0 0 0 0 -0.8964 1.5466 -1.0176 C 0 0 2 0 0 0 -1.8397 1.1560 -0.6319 H 0 0 0 0 0 0 0.2128 1.1712 -0.0151 C 0 0 0 0 0 0 0.0110 1.8185 1.2811 N 0 0 0 0 0 0 -0.1005 3.2739 1.2021 C 0 0 0 0 0 0 0.3526 1.2034 2.4361 C 0 0 0 0 0 0 -0.3422 1.4324 3.6295 C 0 0 0 0 0 0 0.1109 0.7578 4.7879 C 0 0 0 0 0 0 -0.7641 1.1667 5.8561 C 0 0 0 0 0 0 -0.8507 0.8749 7.2353 C 0 0 0 0 0 0 -1.8566 1.4493 8.0346 C 0 0 0 0 0 0 -2.7975 2.3273 7.4643 C 0 0 0 0 0 0 -2.7343 2.6330 6.0919 C 0 0 0 0 0 0 -1.7256 2.0589 5.2944 C 0 0 0 0 0 0 -1.4606 2.1994 3.9369 N 0 0 0 0 0 0 -1.9863 2.7399 3.2650 H 0 0 0 0 0 0 -1.9387 1.0770 9.7164 Cl 0 0 0 0 0 0 1.1549 -0.0703 4.7746 N 0 0 0 0 0 0 1.7171 -0.2147 3.5752 C 0 0 0 0 0 0 1.3871 0.3568 2.4224 N 0 0 0 0 0 0 -0.6534 0.8975 -2.3861 C 0 0 0 0 0 0 -2.1676 5.5327 -0.4767 H 0 0 0 0 0 0 -1.5226 5.6695 1.1539 H 0 0 0 0 0 0 -0.4297 5.6734 -0.2274 H 0 0 0 0 0 0 -0.1272 3.4874 -1.5930 H 0 0 0 0 0 0 -1.8592 3.3307 -1.7892 H 0 0 0 0 0 0 0.2341 0.0873 0.1120 H 0 0 0 0 0 0 1.1934 1.4561 -0.3991 H 0 0 0 0 0 0 0.8520 3.6660 0.8420 H 0 0 0 0 0 0 -0.2442 3.7116 2.1897 H 0 0 0 0 0 0 -0.1297 0.1997 7.6717 H 0 0 0 0 0 0 -3.5679 2.7640 8.0829 H 0 0 0 0 0 0 -3.4592 3.3056 5.6576 H 0 0 0 0 0 0 2.5605 -0.8875 3.5353 H 0 0 0 0 0 0 -0.5992 -0.1883 -2.3006 H 0 0 0 0 0 0 -1.4591 1.1321 -3.0822 H 0 0 0 0 0 0 0.2814 1.2424 -2.8293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 25 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 24 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 12 22 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00536050 > 2_S_9_4_1_3 > 5_R_7_4_25_6 > -89.3772 > 9.57551e-05 > 1 > 2_S_9_4_1_3 > 5_R_7_4_25_6 > 2_S_9_4_1_3 > 5_R_7_4_25_6 > ZINC00536050-308 $$$$ ZINC00538369 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -3.7248 4.1949 1.2711 C 0 0 0 0 0 0 -4.1481 3.5092 2.5594 C 0 0 0 0 0 0 -5.2812 3.9951 3.2474 C 0 0 0 0 0 0 -5.6950 3.4006 4.4544 C 0 0 0 0 0 0 -4.9774 2.3132 4.9846 C 0 0 0 0 0 0 -3.8479 1.8203 4.3045 C 0 0 0 0 0 0 -3.4278 2.4066 3.0910 C 0 0 0 0 0 0 -2.2836 1.8730 2.4521 N 0 0 0 0 0 0 -1.0343 1.6292 2.9811 C 0 0 0 0 0 0 -0.3056 1.1186 2.0063 C 0 0 0 0 0 0 1.0489 0.7797 2.2957 C 0 0 0 0 0 0 1.2530 1.0987 3.6352 C 0 0 0 0 0 0 -0.1769 1.7954 4.4576 S 0 0 0 0 0 0 2.4994 0.9520 4.4170 C 0 0 0 0 0 0 3.5578 0.7102 3.8407 O 0 0 0 0 0 0 2.4064 1.0550 5.7502 N 0 0 0 0 0 0 3.4915 0.9218 6.6670 C 0 0 0 0 0 0 3.2038 0.2971 8.0158 C 0 0 0 0 0 0 3.4675 1.7748 7.9177 C 0 0 0 0 0 0 -1.0677 1.0200 0.8265 C 0 0 0 0 0 0 -2.2908 1.4879 1.1236 N 0 0 0 0 0 0 -0.7262 0.5180 -0.5432 C 0 0 0 0 0 0 -3.9854 3.5738 0.4137 H 0 0 0 0 0 0 -4.2142 5.1614 1.1521 H 0 0 0 0 0 0 -2.6476 4.3622 1.2578 H 0 0 0 0 0 0 -5.8401 4.8306 2.8515 H 0 0 0 0 0 0 -6.5644 3.7793 4.9723 H 0 0 0 0 0 0 -5.2958 1.8539 5.9091 H 0 0 0 0 0 0 -3.3073 0.9781 4.7105 H 0 0 0 0 0 0 1.7242 0.3627 1.5631 H 0 0 0 0 0 0 1.4938 1.2402 6.1336 H 0 0 0 0 0 0 4.4760 0.7183 6.2452 H 0 0 0 0 0 0 2.1847 -0.0202 8.2287 H 0 0 0 0 0 0 3.9828 -0.3240 8.4546 H 0 0 0 0 0 0 4.4225 2.1405 8.2908 H 0 0 0 0 0 0 2.6252 2.4483 8.0645 H 0 0 0 0 0 0 -0.8989 -0.5554 -0.6168 H 0 0 0 0 0 0 0.3200 0.7076 -0.7813 H 0 0 0 0 0 0 -1.3343 1.0070 -1.3045 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 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 30 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 31 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00538369 > 49.0162 > 0.000105311 > 1 > ZINC00538369-309 $$$$ ZINC00540043 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.6369 9.7729 9.1339 C 0 0 0 0 0 0 -3.7655 8.8684 7.8997 C 0 0 1 0 0 0 -4.2200 9.4553 7.0996 H 0 0 0 0 0 0 -2.3841 8.4046 7.3869 C 0 0 0 0 0 0 -2.4798 7.5509 6.1059 C 0 0 0 0 0 0 -3.5788 6.5237 6.1771 C 0 0 0 0 0 0 -3.7395 5.3912 5.3113 C 0 0 0 0 0 0 -4.8688 4.6631 5.6084 C 0 0 0 0 0 0 -5.7388 5.3263 6.9612 S 0 0 0 0 0 0 -4.5720 6.6074 7.1208 C 0 0 0 0 0 0 -4.6905 7.6623 8.1711 C 0 0 0 0 0 0 -2.8329 5.0381 4.1796 C 0 0 0 0 0 0 -2.2839 5.8915 3.4859 O 0 0 0 0 0 0 -2.6339 3.7144 4.0704 N 0 0 0 0 0 0 -1.8704 2.9865 3.1186 C 0 0 0 0 0 0 -1.5401 1.6521 3.4366 C 0 0 0 0 0 0 -0.8017 0.8621 2.5347 C 0 0 0 0 0 0 -0.3880 1.3927 1.2956 C 0 0 0 0 0 0 -0.7260 2.7233 0.9697 C 0 0 0 0 0 0 -1.4640 3.5149 1.8702 C 0 0 0 0 0 0 0.4118 0.5349 0.3245 C 0 0 0 0 0 0 1.8084 1.1229 0.0740 C 0 0 0 0 0 0 -0.3536 0.3089 -0.9878 C 0 0 0 0 0 0 -3.0287 10.6513 8.9161 H 0 0 0 0 0 0 -4.6142 10.1250 9.4655 H 0 0 0 0 0 0 -3.1725 9.2454 9.9678 H 0 0 0 0 0 0 -1.9069 7.8097 8.1669 H 0 0 0 0 0 0 -1.7286 9.2578 7.2091 H 0 0 0 0 0 0 -1.5167 7.0758 5.9164 H 0 0 0 0 0 0 -2.6619 8.2062 5.2533 H 0 0 0 0 0 0 -5.2644 3.7970 5.0988 H 0 0 0 0 0 0 -5.7258 7.9958 8.2507 H 0 0 0 0 0 0 -4.4382 7.2153 9.1333 H 0 0 0 0 0 0 -3.0550 3.1810 4.8122 H 0 0 0 0 0 0 -1.8432 1.2212 4.3795 H 0 0 0 0 0 0 -0.5543 -0.1550 2.8016 H 0 0 0 0 0 0 -0.4218 3.1461 0.0235 H 0 0 0 0 0 0 -1.7112 4.5243 1.5766 H 0 0 0 0 0 0 0.5542 -0.4438 0.7854 H 0 0 0 0 0 0 2.3973 0.4750 -0.5756 H 0 0 0 0 0 0 1.7551 2.1039 -0.3986 H 0 0 0 0 0 0 2.3565 1.2361 1.0099 H 0 0 0 0 0 0 0.1982 -0.3527 -1.6559 H 0 0 0 0 0 0 -1.3243 -0.1502 -0.7981 H 0 0 0 0 0 0 -0.5282 1.2443 -1.5198 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 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC00540043 > 2_S_11_4_1_3 > 5.0393 > 9.54004e-05 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC00540043-310 $$$$ ZINC00540044 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.3483 3.7935 -2.2921 C 0 0 0 0 0 0 -1.4178 3.2837 -1.1820 C 0 0 2 0 0 0 -0.4953 3.8654 -1.2240 H 0 0 0 0 0 0 -1.0263 1.8054 -1.4010 C 0 0 0 0 0 0 -0.0361 1.2873 -0.3380 C 0 0 0 0 0 0 -0.4130 1.7103 1.0574 C 0 0 0 0 0 0 0.0995 1.1596 2.2788 C 0 0 0 0 0 0 -0.4117 1.7895 3.3904 C 0 0 0 0 0 0 -1.5436 3.0423 2.9709 S 0 0 0 0 0 0 -1.3162 2.7206 1.2760 C 0 0 0 0 0 0 -2.0332 3.4934 0.2183 C 0 0 0 0 0 0 1.1064 0.0618 2.3717 C 0 0 0 0 0 0 2.0214 -0.0617 1.5602 O 0 0 0 0 0 0 0.8467 -0.7944 3.3732 N 0 0 0 0 0 0 1.5733 -1.9376 3.8021 C 0 0 0 0 0 0 0.9032 -2.8547 4.6390 C 0 0 0 0 0 0 1.5645 -4.0013 5.1189 C 0 0 0 0 0 0 2.9109 -4.2452 4.7749 C 0 0 0 0 0 0 3.5868 -3.3249 3.9475 C 0 0 0 0 0 0 2.9271 -2.1776 3.4664 C 0 0 0 0 0 0 3.6325 -5.4837 5.2884 C 0 0 0 0 0 0 3.7389 -5.4781 6.8206 C 0 0 0 0 0 0 2.9778 -6.7721 4.7685 C 0 0 0 0 0 0 -3.2863 3.2378 -2.3120 H 0 0 0 0 0 0 -2.5886 4.8475 -2.1489 H 0 0 0 0 0 0 -1.8820 3.6939 -3.2727 H 0 0 0 0 0 0 -0.6046 1.6579 -2.3958 H 0 0 0 0 0 0 -1.9312 1.1976 -1.3594 H 0 0 0 0 0 0 0.0332 0.2013 -0.4086 H 0 0 0 0 0 0 0.9614 1.6652 -0.5655 H 0 0 0 0 0 0 -0.1718 1.6202 4.4297 H 0 0 0 0 0 0 -2.0378 4.5547 0.4694 H 0 0 0 0 0 0 -3.0765 3.1759 0.2123 H 0 0 0 0 0 0 -0.0227 -0.6109 3.8452 H 0 0 0 0 0 0 -0.1280 -2.6933 4.9168 H 0 0 0 0 0 0 1.0326 -4.6949 5.7531 H 0 0 0 0 0 0 4.6191 -3.4900 3.6753 H 0 0 0 0 0 0 3.4846 -1.4927 2.8449 H 0 0 0 0 0 0 4.6505 -5.4609 4.8961 H 0 0 0 0 0 0 2.7578 -5.5110 7.2945 H 0 0 0 0 0 0 4.3074 -6.3370 7.1781 H 0 0 0 0 0 0 4.2466 -4.5790 7.1716 H 0 0 0 0 0 0 2.9506 -6.7814 3.6783 H 0 0 0 0 0 0 3.5334 -7.6531 5.0906 H 0 0 0 0 0 0 1.9535 -6.8785 5.1261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC00540044 > 2_R_11_4_1_3 > 5.01027 > 0.000112028 > 1 > 2_R_11_4_1_3 > 2_R_11_4_1_3 > ZINC00540044-311 $$$$ ZINC00540370 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.3554 -5.2225 6.6094 C 0 0 0 0 0 0 3.6542 -5.4848 5.2725 C 0 0 0 0 0 0 2.9380 -4.2522 4.7562 C 0 0 0 0 0 0 3.6112 -3.3397 3.9198 C 0 0 0 0 0 0 2.9494 -2.1927 3.4408 C 0 0 0 0 0 0 1.5996 -1.9479 3.7907 C 0 0 0 0 0 0 0.9356 -2.8595 4.6393 C 0 0 0 0 0 0 1.5985 -4.0061 5.1173 C 0 0 0 0 0 0 0.8716 -0.8046 3.3646 N 0 0 0 0 0 0 1.1229 0.0460 2.3562 C 0 0 0 0 0 0 2.0259 -0.0860 1.5325 O 0 0 0 0 0 0 0.1189 1.1468 2.2697 C 0 0 0 0 0 0 -0.3752 1.7852 3.3841 C 0 0 0 0 0 0 -1.5066 3.0410 2.9722 S 0 0 0 0 0 0 -1.3017 2.7096 1.2763 C 0 0 0 0 0 0 -0.4054 1.6944 1.0518 C 0 0 0 0 0 0 -0.0472 1.2632 -0.3460 C 0 0 0 0 0 0 -1.0476 1.7808 -1.3996 C 0 0 0 0 0 0 -1.4298 3.2619 -1.1829 C 0 0 2 0 0 0 -0.5052 3.8392 -1.2386 H 0 0 0 0 0 0 -2.0277 3.4808 0.2236 C 0 0 0 0 0 0 -2.3711 3.7708 -2.2843 C 0 0 0 0 0 0 3.6411 -4.9186 7.3751 H 0 0 0 0 0 0 4.8653 -6.1179 6.9650 H 0 0 0 0 0 0 5.0990 -4.4307 6.5138 H 0 0 0 0 0 0 2.9370 -6.2995 5.3811 H 0 0 0 0 0 0 4.3811 -5.8163 4.5297 H 0 0 0 0 0 0 4.6412 -3.5122 3.6431 H 0 0 0 0 0 0 3.5020 -1.5113 2.8113 H 0 0 0 0 0 0 -0.0917 -2.6927 4.9283 H 0 0 0 0 0 0 1.0753 -4.6959 5.7635 H 0 0 0 0 0 0 0.0087 -0.6154 3.8461 H 0 0 0 0 0 0 -0.1231 1.6204 4.4212 H 0 0 0 0 0 0 0.0163 0.1765 -0.4122 H 0 0 0 0 0 0 0.9493 1.6353 -0.5872 H 0 0 0 0 0 0 -0.6385 1.6268 -2.3986 H 0 0 0 0 0 0 -1.9547 1.1774 -1.3444 H 0 0 0 0 0 0 -2.0245 4.5433 0.4698 H 0 0 0 0 0 0 -3.0723 3.1680 0.2313 H 0 0 0 0 0 0 -3.3118 3.2193 -2.2905 H 0 0 0 0 0 0 -2.6049 4.8265 -2.1432 H 0 0 0 0 0 0 -1.9169 3.6645 -3.2699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00540370 > 19_R_21_18_22_20 > 6.75934 > 6.70951e-05 > 1 > 19_R_21_18_22_20 > 19_R_21_18_22_20 > ZINC00540370-312 $$$$ ZINC00540371 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.8153 0.4988 -1.1852 C 0 0 0 0 0 0 0.1438 0.6338 0.0021 C 0 0 0 0 0 0 -0.4472 1.4762 1.1157 C 0 0 0 0 0 0 -0.2427 2.8702 1.1347 C 0 0 0 0 0 0 -0.7925 3.6554 2.1661 C 0 0 0 0 0 0 -1.5516 3.0513 3.1971 C 0 0 0 0 0 0 -1.7633 1.6563 3.1647 C 0 0 0 0 0 0 -1.2127 0.8722 2.1328 C 0 0 0 0 0 0 -2.1548 3.7779 4.2587 N 0 0 0 0 0 0 -1.8947 5.0169 4.7069 C 0 0 0 0 0 0 -0.9775 5.7316 4.3081 O 0 0 0 0 0 0 -2.7896 5.4206 5.8310 C 0 0 0 0 0 0 -4.1342 5.1283 5.8462 C 0 0 0 0 0 0 -4.9234 5.7476 7.2677 S 0 0 0 0 0 0 -3.4247 6.4194 7.8424 C 0 0 0 0 0 0 -2.3854 6.1817 6.9779 C 0 0 0 0 0 0 -1.0008 6.7041 7.2578 C 0 0 0 0 0 0 -0.8204 7.1456 8.7246 C 0 0 0 0 0 0 -2.0166 7.9689 9.2516 C 0 0 1 0 0 0 -2.1032 8.8481 8.6107 H 0 0 0 0 0 0 -3.3347 7.1747 9.1276 C 0 0 0 0 0 0 -1.7804 8.4542 10.6892 C 0 0 0 0 0 0 -1.0555 1.4746 -1.6084 H 0 0 0 0 0 0 -0.3744 -0.1084 -1.9759 H 0 0 0 0 0 0 -1.7505 0.0265 -0.8835 H 0 0 0 0 0 0 0.3960 -0.3533 0.3918 H 0 0 0 0 0 0 1.0832 1.0802 -0.3270 H 0 0 0 0 0 0 0.3347 3.3465 0.3556 H 0 0 0 0 0 0 -0.6232 4.7216 2.1402 H 0 0 0 0 0 0 -2.3453 1.1708 3.9343 H 0 0 0 0 0 0 -1.3812 -0.1949 2.1239 H 0 0 0 0 0 0 -2.8487 3.2906 4.8003 H 0 0 0 0 0 0 -4.7200 4.6160 5.0974 H 0 0 0 0 0 0 -0.2469 5.9559 7.0110 H 0 0 0 0 0 0 -0.8036 7.5536 6.6027 H 0 0 0 0 0 0 -0.7124 6.2551 9.3453 H 0 0 0 0 0 0 0.1110 7.7037 8.8261 H 0 0 0 0 0 0 -4.1872 7.8477 9.2259 H 0 0 0 0 0 0 -3.4120 6.4610 9.9485 H 0 0 0 0 0 0 -0.8776 9.0619 10.7559 H 0 0 0 0 0 0 -2.6134 9.0651 11.0385 H 0 0 0 0 0 0 -1.6693 7.6169 11.3791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00540371 > 19_S_21_18_22_20 > 6.75934 > 6.20115e-05 > 1 > 19_S_21_18_22_20 > 19_S_21_18_22_20 > ZINC00540371-313 $$$$ ZINC00540560 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.8654 -0.3994 -3.2184 C 0 0 0 0 0 0 5.6920 0.2609 -3.9128 C 0 0 0 0 0 0 5.8807 0.9465 -5.1277 C 0 0 0 0 0 0 4.7868 1.5557 -5.7683 C 0 0 0 0 0 0 3.4973 1.4912 -5.1998 C 0 0 0 0 0 0 3.3011 0.8138 -3.9706 C 0 0 0 0 0 0 4.4068 0.1937 -3.3392 C 0 0 0 0 0 0 1.9819 0.7511 -3.4439 N 0 0 0 0 0 0 1.5646 0.5004 -2.1928 C 0 0 0 0 0 0 2.3012 0.3562 -1.2191 O 0 0 0 0 0 0 0.0770 0.5071 -2.0747 C 0 0 0 0 0 0 -0.7415 -0.0574 -3.0260 C 0 0 0 0 0 0 -2.4245 0.0801 -2.6071 S 0 0 0 0 0 0 -2.0188 0.8975 -1.1254 C 0 0 0 0 0 0 -0.6629 1.0432 -0.9689 C 0 0 0 0 0 0 -0.0831 1.6921 0.2602 C 0 0 0 0 0 0 -1.1351 2.4844 1.0630 C 0 0 0 0 0 0 -2.4681 1.7192 1.2182 C 0 0 2 0 0 0 -2.2390 0.7848 1.7336 H 0 0 0 0 0 0 -3.0622 1.3537 -0.1593 C 0 0 0 0 0 0 -3.4720 2.4994 2.0793 C 0 0 0 0 0 0 2.3395 2.1636 -5.9187 C 0 0 0 0 0 0 7.2622 0.2588 -2.4452 H 0 0 0 0 0 0 6.5593 -1.3347 -2.7485 H 0 0 0 0 0 0 7.6659 -0.6237 -3.9238 H 0 0 0 0 0 0 6.8630 1.0071 -5.5740 H 0 0 0 0 0 0 4.9473 2.0757 -6.7016 H 0 0 0 0 0 0 4.2864 -0.3465 -2.4119 H 0 0 0 0 0 0 1.2394 0.9895 -4.0784 H 0 0 0 0 0 0 -0.4620 -0.5749 -3.9317 H 0 0 0 0 0 0 0.3462 0.9197 0.8995 H 0 0 0 0 0 0 0.7427 2.3536 -0.0036 H 0 0 0 0 0 0 -0.7250 2.7530 2.0371 H 0 0 0 0 0 0 -1.3332 3.4238 0.5451 H 0 0 0 0 0 0 -3.5643 2.2231 -0.5850 H 0 0 0 0 0 0 -3.8268 0.5846 -0.0443 H 0 0 0 0 0 0 -4.3951 1.9348 2.2138 H 0 0 0 0 0 0 -3.0652 2.7033 3.0701 H 0 0 0 0 0 0 -3.7300 3.4555 1.6226 H 0 0 0 0 0 0 1.8583 2.8944 -5.2677 H 0 0 0 0 0 0 2.6780 2.6889 -6.8121 H 0 0 0 0 0 0 1.5994 1.4248 -6.2262 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 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 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 30 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00540560 > 18_R_20_17_21_19 > 5.49501 > 8.13429e-05 > 1 > 18_R_20_17_21_19 > 18_R_20_17_21_19 > ZINC00540560-314 $$$$ ZINC00540561 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.1014 0.9359 -0.1427 C 0 0 0 0 0 0 2.6035 0.7271 -0.2303 C 0 0 0 0 0 0 2.0836 -0.4681 -0.7622 C 0 0 0 0 0 0 0.6919 -0.6566 -0.8389 C 0 0 0 0 0 0 -0.1923 0.3473 -0.3913 C 0 0 0 0 0 0 0.3228 1.5587 0.1337 C 0 0 0 0 0 0 1.7256 1.7342 0.2175 C 0 0 0 0 0 0 -0.6021 2.5346 0.5961 N 0 0 0 0 0 0 -0.4353 3.8504 0.8044 C 0 0 0 0 0 0 0.5860 4.4811 0.5402 O 0 0 0 0 0 0 -1.6737 4.5057 1.3197 C 0 0 0 0 0 0 -2.4664 3.9193 2.2796 C 0 0 0 0 0 0 -3.8486 4.8972 2.6764 S 0 0 0 0 0 0 -3.3353 6.1268 1.5575 C 0 0 0 0 0 0 -2.1660 5.7934 0.9195 C 0 0 0 0 0 0 -1.5468 6.7098 -0.1046 C 0 0 0 0 0 0 -2.1458 8.1313 -0.0727 C 0 0 0 0 0 0 -3.6833 8.1338 0.0724 C 0 0 1 0 0 0 -4.0854 7.5882 -0.7829 H 0 0 0 0 0 0 -4.1161 7.3821 1.3486 C 0 0 0 0 0 0 -4.2534 9.5591 0.0336 C 0 0 0 0 0 0 -1.6899 0.1100 -0.4922 C 0 0 0 0 0 0 4.4504 1.5115 -1.0002 H 0 0 0 0 0 0 4.3627 1.4807 0.7651 H 0 0 0 0 0 0 4.6322 -0.0163 -0.1280 H 0 0 0 0 0 0 2.7483 -1.2451 -1.1119 H 0 0 0 0 0 0 0.3085 -1.5804 -1.2469 H 0 0 0 0 0 0 2.1494 2.6375 0.6306 H 0 0 0 0 0 0 -1.5473 2.2201 0.7328 H 0 0 0 0 0 0 -2.3146 2.9823 2.7949 H 0 0 0 0 0 0 -0.4685 6.7818 0.0388 H 0 0 0 0 0 0 -1.6905 6.2839 -1.0979 H 0 0 0 0 0 0 -1.7191 8.6666 0.7768 H 0 0 0 0 0 0 -1.8366 8.6789 -0.9636 H 0 0 0 0 0 0 -5.1823 7.1568 1.3071 H 0 0 0 0 0 0 -3.9720 8.0227 2.2194 H 0 0 0 0 0 0 -3.9876 10.0641 -0.8955 H 0 0 0 0 0 0 -5.3417 9.5484 0.1015 H 0 0 0 0 0 0 -3.8744 10.1620 0.8596 H 0 0 0 0 0 0 -2.1625 0.8961 -1.0821 H 0 0 0 0 0 0 -1.9095 -0.8428 -0.9745 H 0 0 0 0 0 0 -2.1422 0.0941 0.4996 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 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 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 30 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00540561 > 18_S_20_17_21_19 > 5.74782 > 0.000162136 > 1 > 18_S_20_17_21_19 > 18_S_20_17_21_19 > ZINC00540561-315 $$$$ ZINC00540933 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.6330 -5.4490 5.4792 C 0 0 0 0 0 0 3.0616 -4.1472 4.9468 C 0 0 0 0 0 0 3.6502 -3.5449 3.8163 C 0 0 0 0 0 0 3.1403 -2.3394 3.3002 C 0 0 0 0 0 0 2.0237 -1.7202 3.9082 C 0 0 0 0 0 0 1.4433 -2.3202 5.0457 C 0 0 0 0 0 0 1.9506 -3.5292 5.5669 C 0 0 0 0 0 0 1.2936 -4.1494 6.7874 C 0 0 0 0 0 0 1.4634 -0.4937 3.4604 N 0 0 0 0 0 0 1.6027 0.1348 2.2818 C 0 0 0 0 0 0 2.1990 -0.3194 1.3074 O 0 0 0 0 0 0 0.8663 1.4320 2.2326 C 0 0 0 0 0 0 0.8396 2.3069 3.2944 C 0 0 0 0 0 0 -0.0727 3.7443 2.9363 S 0 0 0 0 0 0 -0.4120 3.1642 1.3312 C 0 0 0 0 0 0 0.1563 1.9375 1.0932 C 0 0 0 0 0 0 0.0214 1.2601 -0.2451 C 0 0 0 0 0 0 -1.0972 1.8762 -1.1100 C 0 0 0 0 0 0 -1.0874 3.4209 -1.0869 C 0 0 2 0 0 0 -0.1136 3.7373 -1.4647 H 0 0 0 0 0 0 -1.2196 3.9553 0.3556 C 0 0 0 0 0 0 -2.1652 4.0079 -2.0097 C 0 0 0 0 0 0 2.8784 -6.2354 5.4552 H 0 0 0 0 0 0 4.4826 -5.7840 4.8836 H 0 0 0 0 0 0 3.9741 -5.3247 6.5070 H 0 0 0 0 0 0 4.5016 -4.0026 3.3340 H 0 0 0 0 0 0 3.6279 -1.9061 2.4397 H 0 0 0 0 0 0 0.5938 -1.8546 5.5236 H 0 0 0 0 0 0 0.9155 -5.1445 6.5522 H 0 0 0 0 0 0 2.0100 -4.2345 7.6046 H 0 0 0 0 0 0 0.4548 -3.5487 7.1396 H 0 0 0 0 0 0 0.8241 -0.0364 4.0883 H 0 0 0 0 0 0 1.3249 2.2141 4.2548 H 0 0 0 0 0 0 -0.1642 0.1926 -0.1223 H 0 0 0 0 0 0 0.9693 1.3385 -0.7789 H 0 0 0 0 0 0 -1.0175 1.5019 -2.1311 H 0 0 0 0 0 0 -2.0601 1.5302 -0.7318 H 0 0 0 0 0 0 -0.9275 5.0053 0.3933 H 0 0 0 0 0 0 -2.2640 3.9168 0.6672 H 0 0 0 0 0 0 -3.1657 3.7126 -1.6919 H 0 0 0 0 0 0 -2.1256 5.0976 -2.0151 H 0 0 0 0 0 0 -2.0297 3.6699 -3.0375 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 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00540933 > 19_R_21_18_22_20 > 6.41926 > 9.17289e-05 > 1 > 19_R_21_18_22_20 > 19_R_21_18_22_20 > ZINC00540933-316 $$$$ ZINC00540934 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.5436 -1.3956 -0.0789 C 0 0 0 0 0 0 2.4239 -0.3705 -0.0682 C 0 0 0 0 0 0 2.5043 0.7502 -0.9196 C 0 0 0 0 0 0 1.4821 1.7169 -0.9293 C 0 0 0 0 0 0 0.3622 1.5776 -0.0770 C 0 0 0 0 0 0 0.2797 0.4496 0.7664 C 0 0 0 0 0 0 1.3022 -0.5225 0.7801 C 0 0 0 0 0 0 1.1824 -1.7183 1.7082 C 0 0 0 0 0 0 -0.7197 2.4981 -0.0426 N 0 0 0 0 0 0 -0.7867 3.7622 -0.4909 C 0 0 0 0 0 0 0.1604 4.3984 -0.9488 O 0 0 0 0 0 0 -2.1340 4.3719 -0.2895 C 0 0 0 0 0 0 -3.3002 3.6748 -0.5078 C 0 0 0 0 0 0 -4.7110 4.6508 -0.2181 S 0 0 0 0 0 0 -3.7163 6.0189 0.1904 C 0 0 0 0 0 0 -2.3773 5.7317 0.0976 C 0 0 0 0 0 0 -1.3320 6.7805 0.3723 C 0 0 0 0 0 0 -1.9032 8.0040 1.1178 C 0 0 0 0 0 0 -3.2569 8.4755 0.5418 C 0 0 1 0 0 0 -3.0843 8.7303 -0.5054 H 0 0 0 0 0 0 -4.3006 7.3383 0.5750 C 0 0 0 0 0 0 -3.7682 9.7351 1.2559 C 0 0 0 0 0 0 3.1617 -2.3759 -0.3643 H 0 0 0 0 0 0 4.3263 -1.1230 -0.7873 H 0 0 0 0 0 0 3.9997 -1.4732 0.9082 H 0 0 0 0 0 0 3.3526 0.8782 -1.5761 H 0 0 0 0 0 0 1.5779 2.5539 -1.6047 H 0 0 0 0 0 0 -0.5732 0.3277 1.4179 H 0 0 0 0 0 0 1.1803 -2.6465 1.1364 H 0 0 0 0 0 0 2.0184 -1.7433 2.4075 H 0 0 0 0 0 0 0.2615 -1.6828 2.2907 H 0 0 0 0 0 0 -1.5545 2.1923 0.4282 H 0 0 0 0 0 0 -3.4219 2.6584 -0.8519 H 0 0 0 0 0 0 -0.5046 6.3622 0.9465 H 0 0 0 0 0 0 -0.9019 7.1086 -0.5748 H 0 0 0 0 0 0 -2.0467 7.7372 2.1658 H 0 0 0 0 0 0 -1.1722 8.8131 1.1057 H 0 0 0 0 0 0 -5.1386 7.5809 -0.0795 H 0 0 0 0 0 0 -4.7136 7.2482 1.5803 H 0 0 0 0 0 0 -3.0487 10.5507 1.1782 H 0 0 0 0 0 0 -4.7048 10.0812 0.8177 H 0 0 0 0 0 0 -3.9454 9.5480 2.3155 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 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00540934 > 19_S_21_18_22_20 > 6.41926 > 0.000101721 > 1 > 19_S_21_18_22_20 > 19_S_21_18_22_20 > ZINC00540934-317 $$$$ ZINC00543331 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.1176 0.8674 1.6238 C 0 0 0 0 0 0 -0.7858 1.6309 1.6216 C 0 0 0 0 0 0 0.1241 1.2908 0.4244 C 0 0 1 0 0 0 -0.4432 1.4557 -0.4932 H 0 0 0 0 0 0 1.3423 2.2401 0.3669 C 0 0 0 0 0 0 2.2478 1.9902 -0.8564 C 0 0 0 0 0 0 2.4965 0.5253 -1.1034 C 0 0 0 0 0 0 3.4896 -0.0378 -1.9737 C 0 0 0 0 0 0 3.4608 -1.4135 -1.9766 C 0 0 0 0 0 0 2.1975 -2.0455 -0.9622 S 0 0 0 0 0 0 1.7206 -0.4360 -0.5047 C 0 0 0 0 0 0 0.5856 -0.1849 0.4327 C 0 0 0 0 0 0 4.4791 0.7375 -2.7792 C 0 0 0 0 0 0 5.0090 1.7658 -2.3642 O 0 0 0 0 0 0 4.6542 0.2265 -4.0088 N 0 0 0 0 0 0 5.5173 0.6505 -5.0549 C 0 0 0 0 0 0 6.6366 1.4940 -4.8546 C 0 0 0 0 0 0 7.4583 1.8549 -5.9396 C 0 0 0 0 0 0 7.1773 1.3755 -7.2343 C 0 0 0 0 0 0 6.0719 0.5259 -7.4369 C 0 0 0 0 0 0 5.2497 0.1642 -6.3525 C 0 0 0 0 0 0 8.0640 1.7647 -8.3989 C 0 0 0 0 0 0 -2.7474 1.1927 2.4523 H 0 0 0 0 0 0 -2.6725 1.0377 0.7007 H 0 0 0 0 0 0 -1.9664 -0.2066 1.7327 H 0 0 0 0 0 0 -0.2560 1.4440 2.5568 H 0 0 0 0 0 0 -1.0062 2.6992 1.6104 H 0 0 0 0 0 0 1.0249 3.2832 0.3761 H 0 0 0 0 0 0 1.9352 2.0946 1.2711 H 0 0 0 0 0 0 3.1863 2.5256 -0.7109 H 0 0 0 0 0 0 1.7844 2.4287 -1.7405 H 0 0 0 0 0 0 4.1155 -2.0985 -2.4950 H 0 0 0 0 0 0 0.9038 -0.4641 1.4376 H 0 0 0 0 0 0 -0.2482 -0.8409 0.1818 H 0 0 0 0 0 0 4.0352 -0.5386 -4.2184 H 0 0 0 0 0 0 6.8903 1.8726 -3.8756 H 0 0 0 0 0 0 8.3071 2.5012 -5.7690 H 0 0 0 0 0 0 5.8496 0.1482 -8.4244 H 0 0 0 0 0 0 4.4066 -0.4867 -6.5321 H 0 0 0 0 0 0 7.5004 1.7760 -9.3323 H 0 0 0 0 0 0 8.4864 2.7591 -8.2504 H 0 0 0 0 0 0 8.8848 1.0544 -8.5008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 12 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 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00543331 > 3_S_12_5_2_4 > 9.45103 > 0.000116896 > 1 > 3_S_12_5_2_4 > 3_S_12_5_2_4 > ZINC00543331-318 $$$$ ZINC00543332 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.0850 -2.8963 2.1411 C 0 0 0 0 0 0 1.2224 -2.2866 1.0271 C 0 0 0 0 0 0 1.0753 -0.7549 1.1231 C 0 0 2 0 0 0 0.6924 -0.5104 2.1155 H 0 0 0 0 0 0 0.0310 -0.2335 0.1093 C 0 0 0 0 0 0 -0.2063 1.2860 0.2196 C 0 0 0 0 0 0 1.0787 2.0608 0.3359 C 0 0 0 0 0 0 1.2418 3.4717 0.1341 C 0 0 0 0 0 0 2.5362 3.8838 0.3536 C 0 0 0 0 0 0 3.5812 2.5603 0.7816 S 0 0 0 0 0 0 2.2542 1.4397 0.6753 C 0 0 0 0 0 0 2.4246 -0.0188 0.9483 C 0 0 0 0 0 0 0.1485 4.4212 -0.2271 C 0 0 0 0 0 0 -1.0000 4.2918 0.1918 O 0 0 0 0 0 0 0.5454 5.3569 -1.1048 N 0 0 0 0 0 0 -0.1804 6.4421 -1.6656 C 0 0 0 0 0 0 0.3571 7.0541 -2.8183 C 0 0 0 0 0 0 -0.2959 8.1472 -3.4195 C 0 0 0 0 0 0 -1.4933 8.6459 -2.8699 C 0 0 0 0 0 0 -2.0292 8.0485 -1.7118 C 0 0 0 0 0 0 -1.3772 6.9553 -1.1098 C 0 0 0 0 0 0 -2.1967 9.8226 -3.5140 C 0 0 0 0 0 0 3.1169 -2.5494 2.0875 H 0 0 0 0 0 0 1.6949 -2.6416 3.1270 H 0 0 0 0 0 0 2.1028 -3.9838 2.0641 H 0 0 0 0 0 0 0.2332 -2.7439 1.0742 H 0 0 0 0 0 0 1.6339 -2.5611 0.0548 H 0 0 0 0 0 0 -0.9183 -0.7575 0.2250 H 0 0 0 0 0 0 0.3835 -0.4588 -0.8981 H 0 0 0 0 0 0 -0.7862 1.6235 -0.6401 H 0 0 0 0 0 0 -0.8242 1.4892 1.0951 H 0 0 0 0 0 0 2.9379 4.8859 0.3231 H 0 0 0 0 0 0 3.0437 -0.1552 1.8353 H 0 0 0 0 0 0 2.9776 -0.4593 0.1182 H 0 0 0 0 0 0 1.4838 5.2214 -1.4415 H 0 0 0 0 0 0 1.2729 6.6876 -3.2584 H 0 0 0 0 0 0 0.1270 8.6005 -4.3044 H 0 0 0 0 0 0 -2.9429 8.4258 -1.2757 H 0 0 0 0 0 0 -1.8124 6.5310 -0.2173 H 0 0 0 0 0 0 -1.8436 10.7570 -3.0774 H 0 0 0 0 0 0 -2.0074 9.8508 -4.5874 H 0 0 0 0 0 0 -3.2751 9.7596 -3.3653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 12 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 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00543332 > 3_R_12_5_2_4 > 9.19966 > 8.55657e-05 > 1 > 3_R_12_5_2_4 > 3_R_12_5_2_4 > ZINC00543332-319 $$$$ ZINC00543391 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.6965 7.9402 -1.2578 C 0 0 0 0 0 0 -1.6160 6.4402 -1.0636 C 0 0 0 0 0 0 -1.2623 5.6045 -2.1413 C 0 0 0 0 0 0 -1.1874 4.2103 -1.9589 C 0 0 0 0 0 0 -1.4635 3.6312 -0.7015 C 0 0 0 0 0 0 -1.8186 4.4771 0.3718 C 0 0 0 0 0 0 -1.8957 5.8718 0.1947 C 0 0 0 0 0 0 -1.4028 2.1705 -0.5126 C 0 0 0 0 0 0 -2.5760 1.4140 -0.2597 C 0 0 0 0 0 0 -2.5159 0.0088 -0.0665 C 0 0 0 0 0 0 -1.2754 -0.6678 -0.1392 C 0 0 0 0 0 0 -0.1116 0.0799 -0.3979 C 0 0 0 0 0 0 -0.1862 1.4583 -0.5743 C 0 0 0 0 0 0 1.3875 2.1262 -0.8629 S 0 0 0 0 0 0 2.1211 0.4815 -0.7446 C 0 0 0 0 0 0 3.3207 0.2530 -0.8734 O 0 0 0 0 0 0 1.1535 -0.4438 -0.4975 O 0 0 0 0 0 0 -1.1987 -2.1754 0.0364 C 0 0 0 0 0 0 -2.4001 -2.8063 0.7235 C 0 0 0 0 0 0 -3.5815 -2.1552 0.8244 C 0 0 0 0 0 0 -3.7892 -0.7835 0.1970 C 0 0 0 0 0 0 -4.8237 -2.7135 1.5038 C 0 0 0 0 0 0 -2.1249 -4.1988 1.2705 C 0 0 0 0 0 0 -3.7863 2.0474 -0.2167 O 0 0 0 0 0 0 -2.6988 8.2254 -1.5781 H 0 0 0 0 0 0 -1.4689 8.4666 -0.3303 H 0 0 0 0 0 0 -0.9858 8.2733 -2.0148 H 0 0 0 0 0 0 -1.0450 6.0277 -3.1116 H 0 0 0 0 0 0 -0.9135 3.5805 -2.7932 H 0 0 0 0 0 0 -2.0304 4.0531 1.3435 H 0 0 0 0 0 0 -2.1669 6.5020 1.0298 H 0 0 0 0 0 0 -1.0554 -2.6441 -0.9377 H 0 0 0 0 0 0 -0.3110 -2.3997 0.6296 H 0 0 0 0 0 0 -4.3460 -0.8912 -0.7340 H 0 0 0 0 0 0 -4.4137 -0.1945 0.8697 H 0 0 0 0 0 0 -4.6264 -3.5705 2.1434 H 0 0 0 0 0 0 -5.2756 -1.9530 2.1410 H 0 0 0 0 0 0 -5.5604 -3.0048 0.7550 H 0 0 0 0 0 0 -1.5384 -4.1327 2.1871 H 0 0 0 0 0 0 -3.0247 -4.7738 1.4771 H 0 0 0 0 0 0 -1.5499 -4.7744 0.5446 H 0 0 0 0 0 0 -3.7087 2.9730 -0.4049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00543391 > 25.851 > 8.81326e-05 > 1 > ZINC00543391-320 $$$$ ZINC00548755 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.1654 5.6118 1.2698 C 0 0 0 0 0 0 1.2485 4.0823 1.2902 C 0 0 0 0 0 0 0.9053 3.4591 -0.0780 C 0 0 0 0 0 0 0.9813 1.9707 -0.0486 N 0 0 0 0 0 0 2.2132 1.4120 -0.3094 C 0 0 0 0 0 0 3.1602 2.1222 -0.6567 O 0 0 0 0 0 0 2.3336 -0.0603 -0.1803 C 0 0 0 0 0 0 1.1826 -0.7518 -0.0364 C 0 0 0 0 0 0 -0.0242 -0.0878 0.1139 N 0 0 0 0 0 0 -0.8464 -0.6457 0.2879 H 0 0 0 0 0 0 -0.1648 1.2484 0.2255 C 0 0 0 0 0 0 -1.6813 1.8091 0.6404 S 0 0 0 0 0 0 1.0976 -2.2192 0.0396 C 0 0 0 0 0 0 -0.1297 -2.9190 -0.0805 C 0 0 0 0 0 0 -0.1628 -4.3255 -0.0310 C 0 0 0 0 0 0 1.0303 -5.0507 0.1309 C 0 0 0 0 0 0 2.2536 -4.3656 0.2379 C 0 0 0 0 0 0 2.2885 -2.9558 0.1868 C 0 0 0 0 0 0 3.6232 -2.2499 0.3203 C 0 0 0 0 0 0 3.7219 -0.7703 -0.1921 C 0 0 0 0 0 0 4.7620 -0.0593 0.7379 C 0 0 0 0 0 0 6.1873 -0.6247 0.5997 C 0 0 0 0 0 0 6.6730 -0.5150 -0.8516 C 0 0 0 0 0 0 5.7235 -1.2442 -1.8115 C 0 0 0 0 0 0 4.2649 -0.7647 -1.6538 C 0 0 0 0 0 0 1.4134 6.0281 2.2464 H 0 0 0 0 0 0 1.8591 6.0351 0.5427 H 0 0 0 0 0 0 0.1607 5.9483 1.0115 H 0 0 0 0 0 0 0.5714 3.7009 2.0558 H 0 0 0 0 0 0 2.2542 3.7857 1.5917 H 0 0 0 0 0 0 1.5700 3.8771 -0.8364 H 0 0 0 0 0 0 -0.0670 3.8186 -0.4149 H 0 0 0 0 0 0 -1.0641 -2.3987 -0.2255 H 0 0 0 0 0 0 -1.1038 -4.8489 -0.1227 H 0 0 0 0 0 0 1.0084 -6.1305 0.1689 H 0 0 0 0 0 0 3.1677 -4.9287 0.3609 H 0 0 0 0 0 0 4.3950 -2.8828 -0.1124 H 0 0 0 0 0 0 3.8200 -2.2730 1.3929 H 0 0 0 0 0 0 4.8537 1.0024 0.5266 H 0 0 0 0 0 0 4.4416 -0.1132 1.7793 H 0 0 0 0 0 0 6.2306 -1.6617 0.9330 H 0 0 0 0 0 0 6.8638 -0.0712 1.2522 H 0 0 0 0 0 0 7.6807 -0.9223 -0.9419 H 0 0 0 0 0 0 6.7402 0.5368 -1.1348 H 0 0 0 0 0 0 5.7995 -2.3200 -1.6589 H 0 0 0 0 0 0 6.0486 -1.0758 -2.8389 H 0 0 0 0 0 0 3.6159 -1.3674 -2.2910 H 0 0 0 0 0 0 4.2164 0.2450 -2.0623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC00548755 > 37.5119 > 6.92828e-05 > 1 > ZINC00548755-321 $$$$ ZINC00551896 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.2195 0.4830 -1.2867 C 0 0 0 0 0 0 2.9390 1.3238 -1.3045 C 0 0 0 0 0 0 2.2656 1.3941 0.0812 C 0 0 0 0 0 0 1.0168 2.2077 0.0560 N 0 0 0 0 0 0 1.1608 3.5616 0.2647 C 0 0 0 0 0 0 2.2676 4.0385 0.5296 O 0 0 0 0 0 0 -0.0600 4.3986 0.1754 C 0 0 0 0 0 0 -1.2383 3.7513 0.0545 C 0 0 0 0 0 0 -1.2706 2.3722 -0.0779 N 0 0 0 0 0 0 -2.1688 1.9367 -0.2211 H 0 0 0 0 0 0 -0.1895 1.5722 -0.1700 C 0 0 0 0 0 0 -0.4775 -0.0354 -0.5146 S 0 0 0 0 0 0 -2.5549 4.4126 0.0074 C 0 0 0 0 0 0 -3.7726 3.6866 0.0640 C 0 0 0 0 0 0 -5.0121 4.3531 0.0378 C 0 0 0 0 0 0 -5.0533 5.7554 -0.0389 C 0 0 0 0 0 0 -3.8529 6.4854 -0.0853 C 0 0 0 0 0 0 -2.6088 5.8198 -0.0580 C 0 0 0 0 0 0 -1.3441 6.6535 -0.1206 C 0 0 0 0 0 0 0.0196 5.9517 0.2058 C 0 0 0 0 0 0 1.0755 6.5547 -0.7606 C 0 0 0 0 0 0 1.3903 7.9408 -0.1927 C 0 0 0 0 0 0 1.2245 7.8094 1.3263 C 0 0 0 0 0 0 0.5094 6.4716 1.5797 C 0 0 0 0 0 0 4.9538 0.8971 -0.5951 H 0 0 0 0 0 0 4.0125 -0.5436 -0.9827 H 0 0 0 0 0 0 4.6770 0.4499 -2.2758 H 0 0 0 0 0 0 2.2482 0.9016 -2.0357 H 0 0 0 0 0 0 3.1798 2.3295 -1.6519 H 0 0 0 0 0 0 2.9817 1.7872 0.8055 H 0 0 0 0 0 0 2.0969 0.3868 0.4623 H 0 0 0 0 0 0 -3.7876 2.6102 0.1385 H 0 0 0 0 0 0 -5.9322 3.7881 0.0808 H 0 0 0 0 0 0 -6.0031 6.2707 -0.0590 H 0 0 0 0 0 0 -3.8907 7.5639 -0.1431 H 0 0 0 0 0 0 -1.3302 7.0364 -1.1416 H 0 0 0 0 0 0 -1.4841 7.5400 0.5001 H 0 0 0 0 0 0 2.0103 6.0006 -0.7799 H 0 0 0 0 0 0 0.7408 6.5977 -1.7979 H 0 0 0 0 0 0 0.6796 8.6724 -0.5797 H 0 0 0 0 0 0 2.3882 8.2817 -0.4717 H 0 0 0 0 0 0 0.6513 8.6478 1.7242 H 0 0 0 0 0 0 2.1949 7.8175 1.8250 H 0 0 0 0 0 0 -0.3046 6.5721 2.2995 H 0 0 0 0 0 0 1.2250 5.7881 2.0363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 20 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 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 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC00551896 > 47.288 > 6.58888e-05 > 1 > ZINC00551896-322 $$$$ ZINC00555968 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.7003 -4.0580 8.4513 C 0 0 0 0 0 0 2.1397 -4.0588 7.0218 C 0 0 1 0 0 0 1.9294 -5.0935 6.7453 H 0 0 0 0 0 0 0.8035 -3.2883 6.9341 C 0 0 0 0 0 0 0.1779 -3.3281 5.5242 C 0 0 0 0 0 0 1.1947 -3.1158 4.4346 C 0 0 0 0 0 0 2.5457 -3.2057 4.6835 C 0 0 0 0 0 0 3.5129 -2.9368 3.2474 S 0 0 0 0 0 0 2.0773 -2.6903 2.3010 C 0 0 0 0 0 0 0.9496 -2.8286 3.0525 C 0 0 0 0 0 0 -0.3184 -2.6578 2.3109 C 0 0 0 0 0 0 -0.3987 -2.2751 1.1013 N 0 0 0 0 0 0 0.8247 -1.8463 0.3952 C 0 0 2 0 0 0 0.7674 -2.2309 -0.6247 H 0 0 0 0 0 0 2.0725 -2.3998 0.9411 N 0 0 0 0 0 0 0.8261 -0.3263 0.2889 C 0 0 0 0 0 0 1.5243 0.4836 1.2114 C 0 0 0 0 0 0 1.4963 1.8849 1.0849 C 0 0 0 0 0 0 0.7684 2.4874 0.0409 C 0 0 0 0 0 0 0.0547 1.6887 -0.8867 C 0 0 0 0 0 0 0.0922 0.2874 -0.7469 C 0 0 0 0 0 0 -0.6869 2.1904 -1.9338 O 0 0 0 0 0 0 -0.7568 3.5998 -2.0898 C 0 0 0 0 0 0 -1.4632 -2.9992 2.9815 O 0 0 0 0 0 0 3.1651 -3.5069 6.0085 C 0 0 0 0 0 0 2.9178 -3.0457 8.7938 H 0 0 0 0 0 0 1.9920 -4.5007 9.1522 H 0 0 0 0 0 0 3.6238 -4.6349 8.5109 H 0 0 0 0 0 0 0.0866 -3.6673 7.6633 H 0 0 0 0 0 0 0.9885 -2.2471 7.2023 H 0 0 0 0 0 0 -0.6125 -2.5793 5.4659 H 0 0 0 0 0 0 -0.3077 -4.2931 5.3752 H 0 0 0 0 0 0 2.9229 -2.1366 0.4638 H 0 0 0 0 0 0 2.0781 0.0347 2.0223 H 0 0 0 0 0 0 2.0323 2.4995 1.7931 H 0 0 0 0 0 0 0.7700 3.5643 -0.0233 H 0 0 0 0 0 0 -0.4573 -0.3274 -1.4444 H 0 0 0 0 0 0 -1.2058 4.0756 -1.2169 H 0 0 0 0 0 0 0.2293 4.0300 -2.2701 H 0 0 0 0 0 0 -1.3814 3.8356 -2.9512 H 0 0 0 0 0 0 -2.1355 -2.8425 2.3375 H 0 0 0 0 0 0 3.9866 -4.2138 5.8855 H 0 0 0 0 0 0 3.6075 -2.5885 6.3965 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 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 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00555968 > 2_S_25_4_1_3 > 13_S_12_15_16_14 > -7.82104 > 0.000107407 > 1 > 2_S_25_4_1_3 > 13_S_12_15_16_14 > 2_S_25_4_1_3 > 13_S_12_15_16_14 > ZINC00555968-323 $$$$ ZINC00556011 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.0268 0.7821 -0.9430 C 0 0 0 0 0 0 3.7808 1.6579 -1.0853 C 0 0 0 0 0 0 2.8612 1.2951 -0.0661 O 0 0 0 0 0 0 1.6584 1.9645 -0.0028 C 0 0 0 0 0 0 0.7732 1.5879 1.0259 C 0 0 0 0 0 0 -0.4790 2.2165 1.1688 C 0 0 0 0 0 0 -0.8720 3.2366 0.2743 C 0 0 0 0 0 0 0.0147 3.6228 -0.7511 C 0 0 0 0 0 0 1.2676 2.9943 -0.8941 C 0 0 0 0 0 0 -2.2165 3.9465 0.3999 C 0 0 1 0 0 0 -2.5588 4.1447 -0.6173 H 0 0 0 0 0 0 -3.2717 3.1186 1.0017 N 0 0 0 0 0 0 -3.4740 3.2791 2.3683 C 0 0 0 0 0 0 -3.0428 4.3588 3.0781 C 0 0 0 0 0 0 -3.3515 4.3057 4.4761 C 0 0 0 0 0 0 -4.0456 3.1565 4.7806 C 0 0 0 0 0 0 -4.3165 2.1432 3.3769 S 0 0 0 0 0 0 -4.5413 2.7767 6.1370 C 0 0 0 0 0 0 -4.5108 3.9629 7.1245 C 0 0 2 0 0 0 -5.3417 4.6233 6.8700 H 0 0 0 0 0 0 -3.2140 4.7866 6.9619 C 0 0 0 0 0 0 -3.0216 5.3286 5.5302 C 0 0 0 0 0 0 -4.7068 3.4969 8.5744 C 0 0 0 0 0 0 -2.3365 5.3860 2.2822 C 0 0 0 0 0 0 -2.0083 5.2501 1.0612 N 0 0 0 0 0 0 -2.0882 6.5762 2.9136 O 0 0 0 0 0 0 5.7650 1.0250 -1.7072 H 0 0 0 0 0 0 5.4929 0.9241 0.0322 H 0 0 0 0 0 0 4.7740 -0.2736 -1.0428 H 0 0 0 0 0 0 3.3367 1.5066 -2.0705 H 0 0 0 0 0 0 4.0585 2.7089 -0.9913 H 0 0 0 0 0 0 1.0621 0.8089 1.7160 H 0 0 0 0 0 0 -1.1305 1.9133 1.9740 H 0 0 0 0 0 0 -0.2685 4.4140 -1.4298 H 0 0 0 0 0 0 1.9114 3.3243 -1.6943 H 0 0 0 0 0 0 -3.4454 2.2277 0.5585 H 0 0 0 0 0 0 -3.9163 1.9671 6.5157 H 0 0 0 0 0 0 -5.5529 2.3748 6.0667 H 0 0 0 0 0 0 -2.3660 4.1454 7.2069 H 0 0 0 0 0 0 -3.1856 5.6131 7.6729 H 0 0 0 0 0 0 -1.9955 5.6802 5.4190 H 0 0 0 0 0 0 -3.6581 6.2029 5.3898 H 0 0 0 0 0 0 -4.7400 4.3447 9.2594 H 0 0 0 0 0 0 -5.6423 2.9480 8.6871 H 0 0 0 0 0 0 -3.8962 2.8420 8.8957 H 0 0 0 0 0 0 -1.6648 7.0847 2.2405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 46 1 0 0 0 M END > ZINC00556011 > 10_S_25_12_7_11 > 19_S_18_21_23_20 > -6.57306 > 6.51611e-05 > 1 > 10_S_25_12_7_11 > 19_S_18_21_23_20 > 10_S_25_12_7_11 > 19_S_18_21_23_20 > ZINC00556011-324 $$$$ ZINC00556060 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.2818 1.5937 -0.7578 C 0 0 0 0 0 0 -0.0668 0.0946 -0.5042 C 0 0 1 0 0 0 0.5379 -0.3000 -1.3226 H 0 0 0 0 0 0 0.7224 -0.1544 0.8003 C 0 0 0 0 0 0 1.0154 -1.6486 1.0498 C 0 0 0 0 0 0 -0.1721 -2.5267 0.7581 C 0 0 0 0 0 0 -1.2560 -2.0595 0.0494 C 0 0 0 0 0 0 -2.4926 -3.2813 -0.1701 S 0 0 0 0 0 0 -1.5403 -4.4341 0.7140 C 0 0 0 0 0 0 -0.3546 -3.9007 1.1206 C 0 0 0 0 0 0 0.5261 -4.8307 1.8600 C 0 0 0 0 0 0 0.1878 -5.9981 2.2336 N 0 0 0 0 0 0 -1.2084 -6.4394 2.0456 C 0 0 2 0 0 0 -1.1841 -7.4869 1.7401 H 0 0 0 0 0 0 -1.9286 -5.7450 0.9685 N 0 0 0 0 0 0 -1.9249 -6.3955 3.3915 C 0 0 0 0 0 0 -2.7596 -5.3181 3.7591 C 0 0 0 0 0 0 -3.4014 -5.3055 5.0130 C 0 0 0 0 0 0 -3.2219 -6.3645 5.9346 C 0 0 0 0 0 0 -2.3752 -7.4355 5.5612 C 0 0 0 0 0 0 -1.7340 -7.4487 4.3070 C 0 0 0 0 0 0 -3.8423 -6.3519 7.1443 N 0 0 0 0 0 0 -3.4582 -7.2381 8.2405 C 0 0 0 0 0 0 -4.9458 -5.4477 7.4592 C 0 0 0 0 0 0 1.8060 -4.3992 2.0893 O 0 0 0 0 0 0 -1.4029 -0.6787 -0.4997 C 0 0 0 0 0 0 0.6694 2.1236 -0.8153 H 0 0 0 0 0 0 -0.8072 1.7611 -1.6986 H 0 0 0 0 0 0 -0.8700 2.0524 0.0378 H 0 0 0 0 0 0 1.6572 0.4072 0.8033 H 0 0 0 0 0 0 0.1350 0.2283 1.6363 H 0 0 0 0 0 0 1.8511 -1.9592 0.4219 H 0 0 0 0 0 0 1.3468 -1.7776 2.0805 H 0 0 0 0 0 0 -2.8802 -6.0419 0.8052 H 0 0 0 0 0 0 -2.9075 -4.4882 3.0855 H 0 0 0 0 0 0 -4.0227 -4.4577 5.2555 H 0 0 0 0 0 0 -2.2074 -8.2686 6.2256 H 0 0 0 0 0 0 -1.0860 -8.2723 4.0462 H 0 0 0 0 0 0 -2.3726 -7.2886 8.3349 H 0 0 0 0 0 0 -3.8452 -6.8946 9.2006 H 0 0 0 0 0 0 -3.8365 -8.2461 8.0661 H 0 0 0 0 0 0 -5.6542 -5.3982 6.6311 H 0 0 0 0 0 0 -5.5051 -5.7734 8.3370 H 0 0 0 0 0 0 -4.5707 -4.4420 7.6527 H 0 0 0 0 0 0 2.1948 -5.1314 2.5406 H 0 0 0 0 0 0 -2.1346 -0.1446 0.1078 H 0 0 0 0 0 0 -1.8147 -0.7192 -1.5089 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 26 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00556060 > 2_S_26_4_1_3 > 13_S_12_15_16_14 > -5.77703 > 7.22102e-05 > 1 > 2_S_26_4_1_3 > 13_S_12_15_16_14 > 2_S_26_4_1_3 > 13_S_12_15_16_14 > ZINC00556060-325 $$$$ ZINC00556115 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.7138 2.5556 -0.7184 C 0 0 0 0 0 0 1.2391 2.6885 -0.3997 C 0 0 0 0 0 0 0.3682 3.2939 -1.3261 C 0 0 0 0 0 0 -1.0037 3.4316 -1.0321 C 0 0 0 0 0 0 -1.5040 2.9698 0.2100 C 0 0 0 0 0 0 -0.6327 2.3472 1.1375 C 0 0 0 0 0 0 0.7368 2.2173 0.8286 C 0 0 0 0 0 0 -1.1450 1.8295 2.4703 C 0 0 0 0 0 0 -2.8941 3.0541 0.4874 N 0 0 0 0 0 0 -3.5479 4.0683 1.1186 C 0 0 0 0 0 0 -2.7916 5.4433 1.7114 S 0 0 0 0 0 0 -4.8672 3.7337 1.1775 N 0 0 0 0 0 0 -5.9505 4.4025 1.6277 C 0 0 0 0 0 0 -5.9936 5.5534 2.0584 O 0 0 0 0 0 0 -7.2002 3.5707 1.5575 C 0 0 0 0 0 0 -7.2366 2.3309 2.2378 C 0 0 0 0 0 0 -8.3932 1.5312 2.2102 C 0 0 0 0 0 0 -9.5246 1.9674 1.5004 C 0 0 0 0 0 0 -9.5002 3.1996 0.8209 C 0 0 0 0 0 0 -8.3413 4.0176 0.8409 C 0 0 0 0 0 0 -8.2617 5.2142 0.1588 O 0 0 0 0 0 0 -9.4603 5.7979 -0.3307 C 0 0 0 0 0 0 -1.9185 4.0922 -2.0490 C 0 0 0 0 0 0 3.2526 3.4374 -0.3708 H 0 0 0 0 0 0 3.1406 1.6780 -0.2324 H 0 0 0 0 0 0 2.8735 2.4563 -1.7924 H 0 0 0 0 0 0 0.7577 3.6595 -2.2650 H 0 0 0 0 0 0 1.4086 1.7583 1.5393 H 0 0 0 0 0 0 -1.5084 2.6581 3.0790 H 0 0 0 0 0 0 -1.9615 1.1236 2.3212 H 0 0 0 0 0 0 -0.3594 1.3224 3.0305 H 0 0 0 0 0 0 -3.4290 2.2790 0.1354 H 0 0 0 0 0 0 -5.1188 2.8316 0.8191 H 0 0 0 0 0 0 -6.3801 1.9979 2.8072 H 0 0 0 0 0 0 -8.4172 0.5894 2.7405 H 0 0 0 0 0 0 -10.4165 1.3576 1.4781 H 0 0 0 0 0 0 -10.3878 3.4929 0.2816 H 0 0 0 0 0 0 -10.2064 5.9037 0.4582 H 0 0 0 0 0 0 -9.2424 6.7952 -0.7128 H 0 0 0 0 0 0 -9.8798 5.2159 -1.1519 H 0 0 0 0 0 0 -2.7406 3.4288 -2.3159 H 0 0 0 0 0 0 -2.3344 5.0122 -1.6366 H 0 0 0 0 0 0 -1.3818 4.3485 -2.9625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 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 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00556115 > 23.9008 > 6.36521e-05 > 1 > ZINC00556115-326 $$$$ ZINC00557624 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.6786 6.4465 -1.1848 C 0 0 0 0 0 0 -4.6037 5.4767 -0.7396 C 0 0 0 0 0 0 -3.3725 5.9602 -0.2564 C 0 0 0 0 0 0 -2.3687 5.0642 0.1647 C 0 0 0 0 0 0 -2.6080 3.6689 0.1115 C 0 0 0 0 0 0 -3.8384 3.1798 -0.3920 C 0 0 0 0 0 0 -4.8317 4.0889 -0.8097 C 0 0 0 0 0 0 -4.1151 1.6886 -0.4739 C 0 0 0 0 0 0 -1.5829 2.7576 0.4797 N 0 0 0 0 0 0 -1.3526 2.2338 1.7155 C 0 0 0 0 0 0 -2.2738 2.5922 3.0706 S 0 0 0 0 0 0 -0.2642 1.4192 1.6225 N 0 0 0 0 0 0 0.3401 0.6144 2.5227 C 0 0 0 0 0 0 -0.0461 0.3424 3.6571 O 0 0 0 0 0 0 1.5639 -0.0635 1.9770 C 0 0 0 0 0 0 2.4812 0.6396 1.1434 C 0 0 0 0 0 0 3.6378 0.0016 0.6380 C 0 0 0 0 0 0 3.8542 -1.3384 0.9930 C 0 0 0 0 0 0 2.9799 -2.0200 1.8128 C 0 0 0 0 0 0 1.8259 -1.4110 2.3290 C 0 0 0 0 0 0 3.4278 -3.2864 2.0016 O 0 0 0 0 0 0 4.6276 -3.3819 1.2776 C 0 0 0 0 0 0 4.8792 -2.1545 0.6414 O 0 0 0 0 0 0 -1.0518 5.6161 0.6826 C 0 0 0 0 0 0 -5.5666 6.6722 -2.2454 H 0 0 0 0 0 0 -6.6720 6.0265 -1.0248 H 0 0 0 0 0 0 -5.6163 7.3802 -0.6252 H 0 0 0 0 0 0 -3.2003 7.0255 -0.2057 H 0 0 0 0 0 0 -5.7769 3.7213 -1.1821 H 0 0 0 0 0 0 -4.1080 1.2509 0.5250 H 0 0 0 0 0 0 -5.0890 1.4867 -0.9198 H 0 0 0 0 0 0 -3.3581 1.1889 -1.0776 H 0 0 0 0 0 0 -1.0028 2.4650 -0.2875 H 0 0 0 0 0 0 0.1943 1.3855 0.7315 H 0 0 0 0 0 0 2.3185 1.6798 0.9005 H 0 0 0 0 0 0 4.3423 0.5250 0.0081 H 0 0 0 0 0 0 1.1574 -1.9596 2.9780 H 0 0 0 0 0 0 4.5432 -4.1724 0.5309 H 0 0 0 0 0 0 5.4470 -3.6158 1.9586 H 0 0 0 0 0 0 -0.2134 5.1992 0.1254 H 0 0 0 0 0 0 -1.0102 6.7015 0.5913 H 0 0 0 0 0 0 -0.9290 5.3644 1.7365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00557624 > 18.8033 > 7.54578e-05 > 1 > ZINC00557624-327 $$$$ ZINC00558419 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -2.1063 7.2236 0.4050 C 0 0 0 0 0 0 -3.0166 6.0169 0.6769 C 0 0 0 0 0 0 -2.2634 4.8861 1.4000 C 0 0 0 0 0 0 -3.1724 3.6668 1.6259 C 0 0 0 0 0 0 -3.7638 3.2079 0.3682 N 0 0 0 0 0 0 -4.5203 4.2348 -0.3438 C 0 0 0 0 0 0 -3.6443 5.4692 -0.6184 C 0 0 0 0 0 0 -3.9481 1.8859 0.1354 C 0 0 0 0 0 0 -5.2516 1.3467 0.0908 C 0 0 0 0 0 0 -5.4471 -0.0261 -0.1547 C 0 0 0 0 0 0 -4.3400 -0.8674 -0.3740 C 0 0 0 0 0 0 -3.0363 -0.3369 -0.3454 C 0 0 0 0 0 0 -2.8340 1.0347 -0.0693 C 0 0 0 0 0 0 -1.5582 1.6555 -0.1262 N 0 0 0 0 0 0 -0.3800 1.3109 0.4584 C 0 0 0 0 0 0 -0.1331 -0.0588 1.3938 S 0 0 0 0 0 0 0.5075 2.2984 0.1503 N 0 0 0 0 0 0 1.7809 2.5269 0.5363 C 0 0 0 0 0 0 2.4428 1.8570 1.3255 O 0 0 0 0 0 0 2.4256 3.7776 -0.0813 C 0 0 0 0 0 0 2.6498 4.8518 0.9962 C 0 0 0 0 0 0 3.7427 3.4187 -0.7911 C 0 0 0 0 0 0 -1.2718 6.9574 -0.2443 H 0 0 0 0 0 0 -2.6583 8.0308 -0.0777 H 0 0 0 0 0 0 -1.6925 7.6204 1.3327 H 0 0 0 0 0 0 -3.8272 6.3493 1.3276 H 0 0 0 0 0 0 -1.8866 5.2397 2.3607 H 0 0 0 0 0 0 -1.3901 4.5886 0.8200 H 0 0 0 0 0 0 -3.9770 3.9267 2.3156 H 0 0 0 0 0 0 -2.6108 2.8638 2.1072 H 0 0 0 0 0 0 -4.9003 3.8362 -1.2861 H 0 0 0 0 0 0 -5.3899 4.5162 0.2524 H 0 0 0 0 0 0 -4.2453 6.2415 -1.1002 H 0 0 0 0 0 0 -2.8603 5.2034 -1.3285 H 0 0 0 0 0 0 -6.1084 1.9821 0.2575 H 0 0 0 0 0 0 -6.4476 -0.4328 -0.1782 H 0 0 0 0 0 0 -4.4882 -1.9193 -0.5720 H 0 0 0 0 0 0 -2.1973 -0.9880 -0.5428 H 0 0 0 0 0 0 -1.6607 2.6153 -0.4176 H 0 0 0 0 0 0 0.1696 2.9974 -0.4848 H 0 0 0 0 0 0 1.7495 4.1901 -0.8312 H 0 0 0 0 0 0 3.3465 4.5049 1.7615 H 0 0 0 0 0 0 3.0604 5.7646 0.5645 H 0 0 0 0 0 0 1.7169 5.1138 1.4971 H 0 0 0 0 0 0 3.5895 2.6452 -1.5448 H 0 0 0 0 0 0 4.1715 4.2869 -1.2915 H 0 0 0 0 0 0 4.4852 3.0435 -0.0846 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 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 M END > ZINC00558419 > 8.62933 > 9.28364e-05 > 1 > ZINC00558419-328 $$$$ ZINC00558423 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 4.7281 4.8292 0.2637 C 0 0 0 0 0 0 3.9949 3.6270 0.8742 C 0 0 0 0 0 0 2.4619 3.7736 0.8212 C 0 0 0 0 0 0 1.7154 2.5513 1.3715 C 0 0 0 0 0 0 2.2442 1.8838 2.2573 O 0 0 0 0 0 0 0.5034 2.3367 0.8140 N 0 0 0 0 0 0 -0.4367 1.3685 1.0104 C 0 0 0 0 0 0 -0.3685 0.0405 2.0325 S 0 0 0 0 0 0 -1.4989 1.6943 0.2261 N 0 0 0 0 0 0 -2.7574 1.0566 0.0591 C 0 0 0 0 0 0 -2.8913 -0.3265 -0.2024 C 0 0 0 0 0 0 -4.1603 -0.8794 -0.4583 C 0 0 0 0 0 0 -5.2973 -0.0502 -0.4813 C 0 0 0 0 0 0 -5.1652 1.3327 -0.2519 C 0 0 0 0 0 0 -3.8992 1.8951 0.0185 C 0 0 0 0 0 0 -3.7766 3.2272 0.2332 N 0 0 0 0 0 0 -4.4126 4.2130 -0.6376 C 0 0 0 0 0 0 -3.5350 5.4683 -0.7805 C 0 0 0 0 0 0 -3.1774 6.0665 0.5925 C 0 0 0 0 0 0 -2.5402 4.9778 1.4744 C 0 0 0 0 0 0 -3.4420 3.7359 1.5643 C 0 0 0 0 0 0 -2.2687 7.2974 0.4603 C 0 0 0 0 0 0 5.8087 4.6939 0.3232 H 0 0 0 0 0 0 4.4699 4.9616 -0.7874 H 0 0 0 0 0 0 4.4826 5.7521 0.7902 H 0 0 0 0 0 0 4.3167 3.5013 1.9098 H 0 0 0 0 0 0 4.2958 2.7166 0.3531 H 0 0 0 0 0 0 2.1546 3.9527 -0.2096 H 0 0 0 0 0 0 2.1547 4.6448 1.4005 H 0 0 0 0 0 0 0.2743 3.0201 0.1162 H 0 0 0 0 0 0 -1.5504 2.6443 -0.1080 H 0 0 0 0 0 0 -2.0244 -0.9707 -0.2154 H 0 0 0 0 0 0 -4.2574 -1.9395 -0.6439 H 0 0 0 0 0 0 -6.2712 -0.4740 -0.6790 H 0 0 0 0 0 0 -6.0448 1.9584 -0.2726 H 0 0 0 0 0 0 -4.5978 3.7802 -1.6223 H 0 0 0 0 0 0 -5.3860 4.4808 -0.2234 H 0 0 0 0 0 0 -4.0561 6.2088 -1.3887 H 0 0 0 0 0 0 -2.6246 5.2113 -1.3232 H 0 0 0 0 0 0 -4.1048 6.3856 1.0711 H 0 0 0 0 0 0 -2.3575 5.3660 2.4773 H 0 0 0 0 0 0 -1.5672 4.6941 1.0737 H 0 0 0 0 0 0 -4.3676 3.9868 2.0848 H 0 0 0 0 0 0 -2.9583 2.9637 2.1656 H 0 0 0 0 0 0 -1.3203 7.0457 -0.0151 H 0 0 0 0 0 0 -2.7447 8.0742 -0.1390 H 0 0 0 0 0 0 -2.0470 7.7288 1.4371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 M END > ZINC00558423 > 12.7462 > 8.09597e-05 > 1 > ZINC00558423-329 $$$$ ZINC00558424 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.8720 4.0232 0.3762 C 0 0 0 0 0 0 2.3576 4.1759 0.5929 C 0 0 0 0 0 0 1.7117 2.9121 1.1708 C 0 0 0 0 0 0 2.3230 2.2819 2.0301 O 0 0 0 0 0 0 0.4921 2.6197 0.6682 N 0 0 0 0 0 0 -0.3743 1.5938 0.9063 C 0 0 0 0 0 0 -0.1776 0.2783 1.9280 S 0 0 0 0 0 0 -1.4877 1.8463 0.1672 N 0 0 0 0 0 0 -2.7062 1.1249 0.0517 C 0 0 0 0 0 0 -2.7566 -0.2649 -0.2045 C 0 0 0 0 0 0 -3.9945 -0.9031 -0.4083 C 0 0 0 0 0 0 -5.1851 -0.1530 -0.3846 C 0 0 0 0 0 0 -5.1379 1.2363 -0.1604 C 0 0 0 0 0 0 -3.9029 1.8839 0.0580 C 0 0 0 0 0 0 -3.8624 3.2219 0.2679 N 0 0 0 0 0 0 -4.6014 4.1595 -0.5744 C 0 0 0 0 0 0 -3.8210 5.4732 -0.7514 C 0 0 0 0 0 0 -3.4500 6.0968 0.6066 C 0 0 0 0 0 0 -2.7016 5.0568 1.4593 C 0 0 0 0 0 0 -3.5093 3.7547 1.5846 C 0 0 0 0 0 0 -2.6367 7.3887 0.4391 C 0 0 0 0 0 0 4.2976 4.9249 -0.0635 H 0 0 0 0 0 0 4.3899 3.8400 1.3191 H 0 0 0 0 0 0 4.0948 3.1886 -0.2898 H 0 0 0 0 0 0 1.8856 4.4403 -0.3537 H 0 0 0 0 0 0 2.1673 4.9989 1.2822 H 0 0 0 0 0 0 0.1896 3.2843 -0.0195 H 0 0 0 0 0 0 -1.6160 2.7897 -0.1650 H 0 0 0 0 0 0 -1.8492 -0.8489 -0.2530 H 0 0 0 0 0 0 -4.0270 -1.9678 -0.5900 H 0 0 0 0 0 0 -6.1353 -0.6423 -0.5422 H 0 0 0 0 0 0 -6.0580 1.8008 -0.1449 H 0 0 0 0 0 0 -4.7962 3.7135 -1.5513 H 0 0 0 0 0 0 -5.5733 4.3588 -0.1200 H 0 0 0 0 0 0 -4.4175 6.1745 -1.3363 H 0 0 0 0 0 0 -2.9179 5.2802 -1.3317 H 0 0 0 0 0 0 -4.3770 6.3502 1.1239 H 0 0 0 0 0 0 -2.5049 5.4581 2.4544 H 0 0 0 0 0 0 -1.7286 4.8416 1.0179 H 0 0 0 0 0 0 -4.4279 3.9407 2.1436 H 0 0 0 0 0 0 -2.9480 3.0193 2.1642 H 0 0 0 0 0 0 -1.6935 7.2041 -0.0757 H 0 0 0 0 0 0 -3.1909 8.1293 -0.1386 H 0 0 0 0 0 0 -2.4058 7.8358 1.4067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 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 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 M END > ZINC00558424 > 7.63499 > 0.000114245 > 1 > ZINC00558424-330 $$$$ ZINC00561769 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.0921 1.5390 1.0005 C 0 0 0 0 0 0 -1.0483 2.3912 0.3109 C 0 0 0 0 0 0 0.0876 1.8118 -0.2838 C 0 0 0 0 0 0 1.0130 2.6656 -0.9049 C 0 0 0 0 0 0 0.7688 4.0522 -0.9094 C 0 0 0 0 0 0 -0.4010 4.5530 -0.2986 C 0 0 0 0 0 0 -1.2754 3.7200 0.3070 N 0 0 0 0 0 0 -0.5524 5.9581 -0.3408 N 0 0 0 0 0 0 -1.6253 6.7116 -0.0476 C 0 0 0 0 0 0 -2.7624 6.2940 0.1655 O 0 0 0 0 0 0 -1.3685 8.1895 -0.1337 C 0 0 0 0 0 0 -0.1504 8.7491 0.3138 C 0 0 0 0 0 0 0.0715 10.1381 0.2331 C 0 0 0 0 0 0 -0.9215 11.0036 -0.2877 C 0 0 0 0 0 0 -2.1443 10.4353 -0.7151 C 0 0 0 0 0 0 -2.3683 9.0477 -0.6340 C 0 0 0 0 0 0 -0.7179 12.5263 -0.3902 C 0 0 0 0 0 0 -1.7830 13.2461 0.4603 C 0 0 0 0 0 0 0.6698 12.9836 0.1095 C 0 0 0 0 0 0 -0.8540 12.9669 -1.8612 C 0 0 0 0 0 0 0.3971 -0.1852 -0.2531 Br 0 0 0 0 0 0 -1.6436 0.9912 1.8289 H 0 0 0 0 0 0 -2.9057 2.1494 1.3939 H 0 0 0 0 0 0 -2.5140 0.8200 0.2985 H 0 0 0 0 0 0 1.8985 2.2607 -1.3718 H 0 0 0 0 0 0 1.4779 4.7092 -1.3900 H 0 0 0 0 0 0 0.2531 6.4832 -0.6298 H 0 0 0 0 0 0 0.6202 8.1236 0.7403 H 0 0 0 0 0 0 1.0169 10.5164 0.5893 H 0 0 0 0 0 0 -2.9305 11.0632 -1.1070 H 0 0 0 0 0 0 -3.3150 8.6377 -0.9589 H 0 0 0 0 0 0 -1.7242 12.9384 1.5050 H 0 0 0 0 0 0 -1.6545 14.3285 0.4294 H 0 0 0 0 0 0 -2.7956 13.0351 0.1167 H 0 0 0 0 0 0 1.4760 12.5294 -0.4678 H 0 0 0 0 0 0 0.7858 14.0643 0.0206 H 0 0 0 0 0 0 0.8218 12.7349 1.1605 H 0 0 0 0 0 0 -1.8423 12.7502 -2.2661 H 0 0 0 0 0 0 -0.6922 14.0394 -1.9731 H 0 0 0 0 0 0 -0.1249 12.4575 -2.4924 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 21 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 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 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC00561769 > -22.6981 > 5.41434e-05 > 1 > ZINC00561769-331 $$$$ ZINC00565648 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.1118 2.3021 1.0951 C 0 0 0 0 0 0 0.0855 1.5601 0.3668 N 0 0 0 0 0 0 -0.9924 2.3892 -0.1672 C 0 0 0 0 0 0 0.1321 0.2121 0.1963 C 0 0 0 0 0 0 -0.6917 -0.4302 -0.7588 C 0 0 0 0 0 0 -0.6446 -1.8268 -0.9355 C 0 0 0 0 0 0 0.2250 -2.6193 -0.1555 C 0 0 0 0 0 0 1.0549 -1.9867 0.7904 C 0 0 0 0 0 0 1.0081 -0.5898 0.9663 C 0 0 0 0 0 0 0.3063 -4.1325 -0.3261 C 0 0 1 0 0 0 0.5167 -4.5471 0.6613 H 0 0 0 0 0 0 -0.9644 -4.7474 -0.7348 N 0 0 0 0 0 0 -1.1233 -4.9935 -2.0940 C 0 0 0 0 0 0 -0.0931 -5.0449 -2.9842 C 0 0 0 0 0 0 -0.4948 -5.3087 -4.3350 C 0 0 0 0 0 0 -1.8630 -5.4457 -4.4186 C 0 0 0 0 0 0 -2.6548 -5.2656 -2.8665 S 0 0 0 0 0 0 -2.6295 -5.7054 -5.6729 C 0 0 0 0 0 0 -1.7917 -5.3830 -6.9220 C 0 0 0 0 0 0 -0.3608 -5.9412 -6.7966 C 0 0 0 0 0 0 0.3849 -5.4007 -5.5568 C 0 0 0 0 0 0 1.2452 -4.8030 -2.4012 C 0 0 0 0 0 0 1.4541 -4.4524 -1.1971 N 0 0 0 0 0 0 2.3162 -5.0222 -3.2265 O 0 0 0 0 0 0 0.9866 2.1700 2.1705 H 0 0 0 0 0 0 2.1088 1.9562 0.8188 H 0 0 0 0 0 0 1.0753 3.3709 0.8807 H 0 0 0 0 0 0 -1.9621 1.9179 -0.0010 H 0 0 0 0 0 0 -1.0298 3.3698 0.3088 H 0 0 0 0 0 0 -0.8615 2.5400 -1.2394 H 0 0 0 0 0 0 -1.3643 0.1370 -1.3829 H 0 0 0 0 0 0 -1.2760 -2.2839 -1.6817 H 0 0 0 0 0 0 1.7366 -2.5778 1.3836 H 0 0 0 0 0 0 1.6544 -0.1501 1.7097 H 0 0 0 0 0 0 -1.7639 -4.5454 -0.1513 H 0 0 0 0 0 0 -2.9257 -6.7548 -5.6934 H 0 0 0 0 0 0 -3.5520 -5.1238 -5.6806 H 0 0 0 0 0 0 -2.2830 -5.7693 -7.8156 H 0 0 0 0 0 0 -1.7337 -4.3006 -7.0446 H 0 0 0 0 0 0 -0.4276 -7.0271 -6.7170 H 0 0 0 0 0 0 0.2164 -5.7379 -7.6991 H 0 0 0 0 0 0 0.7829 -4.4108 -5.7825 H 0 0 0 0 0 0 1.2488 -6.0372 -5.3651 H 0 0 0 0 0 0 3.0521 -4.8272 -2.6684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 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 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 44 1 0 0 0 M END > ZINC00565648 > 10_S_23_12_7_11 > -5.40002 > 8.58159e-05 > 1 > 10_S_23_12_7_11 > 10_S_23_12_7_11 > ZINC00565648-332 $$$$ ZINC00565688 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.3414 2.4986 0.2638 C 0 0 0 0 0 0 0.3386 1.7128 -1.0270 S 0 0 0 0 0 0 0.2043 -0.0124 -0.6590 C 0 0 0 0 0 0 0.8849 -0.5915 0.4326 C 0 0 0 0 0 0 0.7538 -1.9699 0.6941 C 0 0 0 0 0 0 -0.0527 -2.7840 -0.1335 C 0 0 0 0 0 0 -0.7365 -2.1955 -1.2177 C 0 0 0 0 0 0 -0.6062 -0.8178 -1.4812 C 0 0 0 0 0 0 -0.2216 -4.2763 0.1310 C 0 0 1 0 0 0 -0.3549 -4.7540 -0.8412 H 0 0 0 0 0 0 0.9740 -4.9085 0.7060 N 0 0 0 0 0 0 0.9858 -5.0753 2.0863 C 0 0 0 0 0 0 -0.1282 -5.0265 2.8691 C 0 0 0 0 0 0 0.1253 -5.2224 4.2667 C 0 0 0 0 0 0 1.4703 -5.4123 4.4960 C 0 0 0 0 0 0 2.4188 -5.3640 3.0242 S 0 0 0 0 0 0 2.0960 -5.6264 5.8343 C 0 0 0 0 0 0 1.1560 -5.1919 6.9716 C 0 0 0 0 0 0 -0.2810 -5.6951 6.7343 C 0 0 0 0 0 0 -0.8739 -5.2010 5.3965 C 0 0 0 0 0 0 -1.3893 -4.7646 2.1409 C 0 0 0 0 0 0 -1.4621 -4.4841 0.9030 N 0 0 0 0 0 0 -2.5451 -4.8803 2.8666 O 0 0 0 0 0 0 0.8862 2.3550 1.2439 H 0 0 0 0 0 0 2.3489 2.0828 0.2747 H 0 0 0 0 0 0 1.4166 3.5696 0.0753 H 0 0 0 0 0 0 1.5085 0.0027 1.0807 H 0 0 0 0 0 0 1.2713 -2.3982 1.5390 H 0 0 0 0 0 0 -1.3696 -2.8040 -1.8467 H 0 0 0 0 0 0 -1.1332 -0.3759 -2.3142 H 0 0 0 0 0 0 1.8337 -4.7955 0.1877 H 0 0 0 0 0 0 2.3372 -6.6843 5.9448 H 0 0 0 0 0 0 3.0406 -5.0856 5.9019 H 0 0 0 0 0 0 1.5375 -5.5430 7.9310 H 0 0 0 0 0 0 1.1390 -4.1025 7.0258 H 0 0 0 0 0 0 -0.2597 -6.7857 6.7242 H 0 0 0 0 0 0 -0.9337 -5.4120 7.5606 H 0 0 0 0 0 0 -1.2437 -4.1831 5.5238 H 0 0 0 0 0 0 -1.7446 -5.8109 5.1552 H 0 0 0 0 0 0 -3.2131 -4.6939 2.2261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 M END > ZINC00565688 > 9_S_22_11_6_10 > -7.28156 > 7.92043e-05 > 1 > 9_S_22_11_6_10 > 9_S_22_11_6_10 > ZINC00565688-333 $$$$ ZINC00565690 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.5042 9.9685 -3.9000 C 0 0 0 0 0 0 -0.1651 9.0466 -5.0760 C 0 0 0 0 0 0 -0.8809 7.7139 -4.9761 C 0 0 0 0 0 0 -2.1552 7.5483 -5.5555 C 0 0 0 0 0 0 -2.8215 6.3112 -5.4563 C 0 0 0 0 0 0 -2.2227 5.2262 -4.7826 C 0 0 0 0 0 0 -0.9500 5.4011 -4.1930 C 0 0 0 0 0 0 -0.2821 6.6374 -4.2909 C 0 0 0 0 0 0 -2.9754 3.9033 -4.6900 C 0 0 1 0 0 0 -3.5391 3.8007 -5.6188 H 0 0 0 0 0 0 -2.0958 2.7265 -4.6477 N 0 0 0 0 0 0 -1.8163 2.2101 -3.3873 C 0 0 0 0 0 0 -2.5582 2.4723 -2.2750 C 0 0 0 0 0 0 -2.0798 1.8334 -1.0840 C 0 0 0 0 0 0 -0.9502 1.0909 -1.3494 C 0 0 0 0 0 0 -0.4786 1.1599 -3.0349 S 0 0 0 0 0 0 -0.1741 0.3098 -0.3415 C 0 0 0 0 0 0 -0.5061 0.7547 1.0930 C 0 0 0 0 0 0 -2.0253 0.9207 1.2911 C 0 0 0 0 0 0 -2.6484 1.9371 0.3092 C 0 0 0 0 0 0 -3.7073 3.3785 -2.4935 C 0 0 0 0 0 0 -3.9508 3.9833 -3.5848 N 0 0 0 0 0 0 -4.5765 3.5217 -1.4447 O 0 0 0 0 0 0 -0.2172 9.5150 -2.9508 H 0 0 0 0 0 0 0.0180 10.9213 -3.9870 H 0 0 0 0 0 0 -1.5740 10.1757 -3.8600 H 0 0 0 0 0 0 0.9113 8.8747 -5.1164 H 0 0 0 0 0 0 -0.4324 9.5292 -6.0170 H 0 0 0 0 0 0 -2.6291 8.3702 -6.0723 H 0 0 0 0 0 0 -3.8022 6.1933 -5.8933 H 0 0 0 0 0 0 -0.4825 4.5901 -3.6556 H 0 0 0 0 0 0 0.6888 6.7567 -3.8324 H 0 0 0 0 0 0 -1.4135 2.6599 -5.3896 H 0 0 0 0 0 0 -0.4099 -0.7485 -0.4588 H 0 0 0 0 0 0 0.8959 0.4103 -0.5265 H 0 0 0 0 0 0 -0.0953 0.0456 1.8124 H 0 0 0 0 0 0 -0.0224 1.7121 1.2920 H 0 0 0 0 0 0 -2.2550 1.2035 2.3189 H 0 0 0 0 0 0 -2.4950 -0.0509 1.1314 H 0 0 0 0 0 0 -2.4814 2.9466 0.6860 H 0 0 0 0 0 0 -3.7289 1.7934 0.2982 H 0 0 0 0 0 0 -5.2231 4.1158 -1.7913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 M END > ZINC00565690 > 9_S_22_11_6_10 > -7.57571 > 6.6521e-05 > 1 > 9_S_22_11_6_10 > 9_S_22_11_6_10 > ZINC00565690-334 $$$$ ZINC00565695 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.7717 6.9813 2.7098 C 0 0 0 0 0 0 -1.1893 5.6325 2.1216 C 0 0 0 0 0 0 -0.2499 5.2771 1.1182 O 0 0 0 0 0 0 -0.4494 4.1155 0.3993 C 0 0 0 0 0 0 -1.5007 3.2034 0.6773 C 0 0 0 0 0 0 -1.6573 2.0301 -0.0839 C 0 0 0 0 0 0 -0.7679 1.7491 -1.1345 C 0 0 0 0 0 0 0.2783 2.6442 -1.4193 C 0 0 0 0 0 0 0.4485 3.8246 -0.6606 C 0 0 0 0 0 0 1.5942 4.7774 -1.0025 C 0 0 1 0 0 0 1.7225 5.4649 -0.1659 H 0 0 0 0 0 0 2.8888 4.0855 -1.1122 N 0 0 0 0 0 0 3.3547 3.8091 -2.3920 C 0 0 0 0 0 0 2.8757 4.3975 -3.5232 C 0 0 0 0 0 0 3.5105 3.9564 -4.7309 C 0 0 0 0 0 0 4.4749 3.0116 -4.4575 C 0 0 0 0 0 0 4.6167 2.6693 -2.7457 S 0 0 0 0 0 0 5.3198 2.3204 -5.4757 C 0 0 0 0 0 0 4.7212 2.4503 -6.8866 C 0 0 0 0 0 0 4.2500 3.8908 -7.1653 C 0 0 0 0 0 0 3.2020 4.3846 -6.1438 C 0 0 0 0 0 0 1.7794 5.3655 -3.3047 C 0 0 0 0 0 0 1.2234 5.5865 -2.1843 N 0 0 0 0 0 0 1.3747 6.0830 -4.3987 O 0 0 0 0 0 0 0.2242 6.9229 3.1494 H 0 0 0 0 0 0 -0.7525 7.7520 1.9390 H 0 0 0 0 0 0 -1.4650 7.3005 3.4878 H 0 0 0 0 0 0 -2.1910 5.7124 1.6964 H 0 0 0 0 0 0 -1.2080 4.8789 2.9102 H 0 0 0 0 0 0 -2.2056 3.3792 1.4745 H 0 0 0 0 0 0 -2.4628 1.3458 0.1387 H 0 0 0 0 0 0 -0.8872 0.8509 -1.7230 H 0 0 0 0 0 0 0.9561 2.4279 -2.2310 H 0 0 0 0 0 0 3.1528 3.5154 -0.3214 H 0 0 0 0 0 0 6.3179 2.7597 -5.4612 H 0 0 0 0 0 0 5.4415 1.2683 -5.2159 H 0 0 0 0 0 0 5.4453 2.1264 -7.6348 H 0 0 0 0 0 0 3.8646 1.7806 -6.9752 H 0 0 0 0 0 0 5.1204 4.5465 -7.1159 H 0 0 0 0 0 0 3.8578 3.9827 -8.1785 H 0 0 0 0 0 0 2.2208 4.0007 -6.4246 H 0 0 0 0 0 0 3.1328 5.4704 -6.2128 H 0 0 0 0 0 0 0.6973 6.6359 -4.0424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 M END > ZINC00565695 > 10_S_23_12_9_11 > 5.86111 > 9.01609e-05 > 1 > 10_S_23_12_9_11 > 10_S_23_12_9_11 > ZINC00565695-335 $$$$ ZINC00565752 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -2.4376 2.2766 -1.2500 C 0 0 0 0 0 0 -1.1343 2.5886 -0.6995 N 0 0 0 0 0 0 0.0724 2.0720 -1.1511 C 0 0 0 0 0 0 1.1154 2.5672 -0.4074 C 0 0 0 0 0 0 0.5265 3.4592 0.5531 C 0 0 0 0 0 0 -0.8858 3.4518 0.3554 C 0 0 0 0 0 0 -1.7499 4.2251 1.1533 C 0 0 0 0 0 0 -1.2188 5.0342 2.1746 C 0 0 0 0 0 0 0.1721 5.0643 2.3884 C 0 0 0 0 0 0 1.0318 4.2862 1.5858 C 0 0 0 0 0 0 2.5802 2.2643 -0.5750 C 0 0 1 0 0 0 3.1074 2.4493 0.3622 H 0 0 0 0 0 0 2.6567 0.8194 -0.8390 N 0 0 0 0 0 0 2.8192 0.4193 -2.1606 C 0 0 0 0 0 0 3.1764 1.2554 -3.1753 C 0 0 0 0 0 0 3.2789 0.6169 -4.4553 C 0 0 0 0 0 0 2.9761 -0.7233 -4.3576 C 0 0 0 0 0 0 2.5807 -1.2071 -2.7216 S 0 0 0 0 0 0 2.9623 -1.6908 -5.4943 C 0 0 0 0 0 0 2.9039 -0.9666 -6.8500 C 0 0 0 0 0 0 3.8868 0.2193 -6.8947 C 0 0 0 0 0 0 3.6261 1.2537 -5.7779 C 0 0 0 0 0 0 3.3757 2.6673 -2.7810 C 0 0 0 0 0 0 3.1558 3.1327 -1.6189 N 0 0 0 0 0 0 3.8547 3.5072 -3.7504 O 0 0 0 0 0 0 -3.0696 1.8450 -0.4734 H 0 0 0 0 0 0 -2.9044 3.1882 -1.6243 H 0 0 0 0 0 0 -2.3456 1.5633 -2.0694 H 0 0 0 0 0 0 0.1154 1.3785 -1.9778 H 0 0 0 0 0 0 -2.8140 4.1968 0.9781 H 0 0 0 0 0 0 -1.8752 5.6326 2.7911 H 0 0 0 0 0 0 0.5828 5.6886 3.1699 H 0 0 0 0 0 0 2.0973 4.3219 1.7549 H 0 0 0 0 0 0 2.2869 0.2035 -0.1284 H 0 0 0 0 0 0 3.8639 -2.3025 -5.4465 H 0 0 0 0 0 0 2.1190 -2.3758 -5.3989 H 0 0 0 0 0 0 3.1033 -1.6678 -7.6610 H 0 0 0 0 0 0 1.8936 -0.5876 -7.0105 H 0 0 0 0 0 0 4.8972 -0.1746 -6.7757 H 0 0 0 0 0 0 3.8641 0.7069 -7.8697 H 0 0 0 0 0 0 4.5051 1.8913 -5.6813 H 0 0 0 0 0 0 2.8092 1.9091 -6.0815 H 0 0 0 0 0 0 3.9141 4.3325 -3.2959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 M END > ZINC00565752 > 11_S_24_13_4_12 > -2.95918 > 6.97101e-05 > 1 > 11_S_24_13_4_12 > 11_S_24_13_4_12 > ZINC00565752-336 $$$$ ZINC00566815 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.8960 -1.0829 0.6548 C 0 0 0 0 0 0 1.8481 0.0043 0.5358 C 0 0 0 0 0 0 1.0172 0.3099 1.6290 C 0 0 0 0 0 0 0.0516 1.3266 1.5149 C 0 0 0 0 0 0 -0.1041 2.0506 0.3082 C 0 0 0 0 0 0 0.7471 1.7478 -0.7917 C 0 0 0 0 0 0 1.7132 0.7258 -0.6658 C 0 0 0 0 0 0 0.6519 2.4865 -2.1198 C 0 0 0 0 0 0 -1.1525 3.1298 0.2367 C 0 0 0 0 0 0 -0.8738 4.2386 -0.2154 O 0 0 0 0 0 0 -2.3582 2.7007 0.6680 N 0 0 0 0 0 0 -3.5644 3.3264 0.7977 C 0 0 0 0 0 0 -3.9137 4.9464 0.5245 S 0 0 0 0 0 0 -4.4580 2.3946 1.2395 N 0 0 0 0 0 0 -5.8402 2.5117 1.5356 C 0 0 0 0 0 0 -6.7382 3.0646 0.5952 C 0 0 0 0 0 0 -8.1113 3.1160 0.8922 C 0 0 0 0 0 0 -8.5515 2.5723 2.1101 C 0 0 0 0 0 0 -7.5979 2.0040 2.9696 C 0 0 0 0 0 0 -6.2817 1.9556 2.6814 N 0 0 0 0 0 0 -9.0888 3.7371 -0.0831 C 0 0 0 0 0 0 3.0303 -1.5983 -0.2968 H 0 0 0 0 0 0 3.8529 -0.6513 0.9494 H 0 0 0 0 0 0 2.6095 -1.8247 1.4008 H 0 0 0 0 0 0 1.1253 -0.2258 2.5617 H 0 0 0 0 0 0 -0.5574 1.5612 2.3766 H 0 0 0 0 0 0 2.3628 0.4938 -1.4981 H 0 0 0 0 0 0 0.9968 3.5153 -2.0073 H 0 0 0 0 0 0 1.2661 2.0137 -2.8865 H 0 0 0 0 0 0 -0.3745 2.5060 -2.4872 H 0 0 0 0 0 0 -2.3220 1.7279 0.9134 H 0 0 0 0 0 0 -4.0858 1.5181 1.5592 H 0 0 0 0 0 0 -6.3753 3.4664 -0.3402 H 0 0 0 0 0 0 -9.5953 2.5835 2.3879 H 0 0 0 0 0 0 -7.8998 1.5666 3.9098 H 0 0 0 0 0 0 -8.6417 4.6008 -0.5764 H 0 0 0 0 0 0 -9.3719 3.0126 -0.8467 H 0 0 0 0 0 0 -9.9922 4.0719 0.4270 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 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00566815 > -3.51413 > 4.90473e-05 > 1 > ZINC00566815-337 $$$$ ZINC00568147 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.9656 3.6267 -0.0975 C 0 0 0 0 0 0 1.0820 2.1214 0.0236 C 0 0 0 0 0 0 -0.0757 1.3183 0.0002 C 0 0 0 0 0 0 0.0327 -0.0812 0.1173 C 0 0 0 0 0 0 1.2977 -0.6945 0.2500 C 0 0 0 0 0 0 2.4551 0.1188 0.2910 C 0 0 0 0 0 0 2.3469 1.5186 0.1740 C 0 0 0 0 0 0 1.3900 -2.1870 0.3869 C 0 0 0 0 0 0 0.4756 -2.8525 0.8751 O 0 0 0 0 0 0 2.4874 -2.7575 -0.1139 N 0 0 0 0 0 0 2.6335 -4.1485 -0.0575 N 0 0 0 0 0 0 3.7215 -4.7248 -0.5712 C 0 0 0 0 0 0 4.6294 -4.0607 -1.0719 O 0 0 0 0 0 0 3.7657 -6.2104 -0.4291 C 0 0 0 0 0 0 2.6400 -6.9976 -0.5158 C 0 0 0 0 0 0 3.0069 -8.6894 -0.3449 S 0 0 0 0 0 0 4.7001 -8.3329 -0.1638 C 0 0 0 0 0 0 4.9585 -6.9863 -0.2410 C 0 0 0 0 0 0 6.3655 -6.4508 -0.1484 C 0 0 0 0 0 0 7.3704 -7.4965 0.3803 C 0 0 0 0 0 0 7.1453 -8.8907 -0.2363 C 0 0 0 0 0 0 5.7208 -9.4039 0.0377 C 0 0 0 0 0 0 0.8528 4.0755 0.8896 H 0 0 0 0 0 0 1.8531 4.0500 -0.5687 H 0 0 0 0 0 0 0.1009 3.9030 -0.7016 H 0 0 0 0 0 0 -1.0518 1.7703 -0.1032 H 0 0 0 0 0 0 -0.8617 -0.6889 0.1049 H 0 0 0 0 0 0 3.4345 -0.3179 0.4217 H 0 0 0 0 0 0 3.2389 2.1280 0.2065 H 0 0 0 0 0 0 3.2668 -2.3097 -0.5783 H 0 0 0 0 0 0 1.8623 -4.5955 0.4204 H 0 0 0 0 0 0 1.6174 -6.6966 -0.6900 H 0 0 0 0 0 0 6.4017 -5.5642 0.4854 H 0 0 0 0 0 0 6.6840 -6.1229 -1.1387 H 0 0 0 0 0 0 7.2555 -7.5785 1.4619 H 0 0 0 0 0 0 8.3914 -7.1558 0.2060 H 0 0 0 0 0 0 7.8817 -9.6050 0.1332 H 0 0 0 0 0 0 7.2968 -8.8205 -1.3143 H 0 0 0 0 0 0 5.6546 -9.7609 1.0659 H 0 0 0 0 0 0 5.5016 -10.2601 -0.6011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00568147 > -9.91137 > 7.01635e-05 > 1 > ZINC00568147-338 $$$$ ZINC00568741 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.0518 0.7275 -1.5108 C 0 0 0 0 0 0 0.2554 1.8746 -0.5302 C 0 0 0 0 0 0 -0.6534 2.9548 -0.5700 C 0 0 0 0 0 0 -0.5141 4.0434 0.3095 C 0 0 0 0 0 0 0.5347 4.0601 1.2445 C 0 0 0 0 0 0 1.4462 2.9891 1.2939 C 0 0 0 0 0 0 1.3266 1.8909 0.4076 C 0 0 0 0 0 0 2.3257 0.7671 0.5018 C 0 0 0 0 0 0 1.9449 -0.4017 0.5316 O 0 0 0 0 0 0 3.5999 1.2135 0.5041 N 0 0 0 0 0 0 4.7947 0.5664 0.5956 C 0 0 0 0 0 0 5.0811 -1.0730 0.7988 S 0 0 0 0 0 0 5.7759 1.5053 0.5065 N 0 0 0 0 0 0 7.2204 1.2670 0.5905 C 0 0 0 0 0 0 7.7237 1.2865 2.0574 C 0 0 0 0 0 0 9.2249 0.9267 2.0740 C 0 0 0 0 0 0 10.0125 1.9722 1.2538 C 0 0 0 0 0 0 9.8164 3.3699 1.8800 C 0 0 0 0 0 0 8.3154 3.7320 1.8668 C 0 0 0 0 0 0 7.5275 2.6865 2.6855 C 0 0 0 0 0 0 7.8037 3.7442 0.4103 C 0 0 0 0 0 0 7.9952 2.3404 -0.2136 C 0 0 0 0 0 0 9.4978 1.9831 -0.2028 C 0 0 0 0 0 0 -0.2663 -0.1720 -0.9819 H 0 0 0 0 0 0 -0.7128 0.9639 -2.2512 H 0 0 0 0 0 0 0.9724 0.5018 -2.0498 H 0 0 0 0 0 0 -1.4707 2.9531 -1.2773 H 0 0 0 0 0 0 -1.2196 4.8612 0.2719 H 0 0 0 0 0 0 0.6318 4.8895 1.9306 H 0 0 0 0 0 0 2.2299 3.0085 2.0382 H 0 0 0 0 0 0 3.6343 2.2116 0.4120 H 0 0 0 0 0 0 5.5242 2.4709 0.3820 H 0 0 0 0 0 0 7.4503 0.2977 0.1450 H 0 0 0 0 0 0 7.1797 0.5448 2.6443 H 0 0 0 0 0 0 9.5943 0.8923 3.0997 H 0 0 0 0 0 0 9.3765 -0.0720 1.6615 H 0 0 0 0 0 0 11.0728 1.7158 1.2626 H 0 0 0 0 0 0 10.3913 4.1151 1.3284 H 0 0 0 0 0 0 10.1999 3.3829 2.9012 H 0 0 0 0 0 0 8.1785 4.7194 2.3098 H 0 0 0 0 0 0 7.8730 2.6820 3.7202 H 0 0 0 0 0 0 6.4697 2.9471 2.7236 H 0 0 0 0 0 0 8.3504 4.4881 -0.1709 H 0 0 0 0 0 0 6.7580 4.0490 0.3781 H 0 0 0 0 0 0 7.6439 2.3473 -1.2465 H 0 0 0 0 0 0 9.6580 1.0086 -0.6665 H 0 0 0 0 0 0 10.0630 2.7013 -0.7982 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 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 M END > ZINC00568741 > 34.2481 > 5.79532e-05 > 1 > ZINC00568741-339 $$$$ ZINC00568744 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.1924 3.1995 0.0775 C 0 0 0 0 0 0 1.7516 1.7503 0.0783 C 0 0 0 0 0 0 0.6331 1.3519 -0.6808 C 0 0 0 0 0 0 0.2176 0.0063 -0.6743 C 0 0 0 0 0 0 0.9207 -0.9577 0.0808 C 0 0 0 0 0 0 2.0307 -0.5475 0.8580 C 0 0 0 0 0 0 2.4456 0.7988 0.8523 C 0 0 0 0 0 0 0.4595 -2.3878 0.0789 C 0 0 0 0 0 0 -0.7425 -2.6389 0.0193 O 0 0 0 0 0 0 1.4813 -3.2706 0.0697 N 0 0 0 0 0 0 1.5115 -4.6318 0.1039 C 0 0 0 0 0 0 0.2294 -5.7001 0.2648 S 0 0 0 0 0 0 2.8137 -5.0149 0.0049 N 0 0 0 0 0 0 3.3227 -6.3897 0.0396 C 0 0 0 0 0 0 3.5848 -6.8712 1.4904 C 0 0 0 0 0 0 4.0166 -8.3530 1.4533 C 0 0 0 0 0 0 5.3174 -8.4883 0.6314 C 0 0 0 0 0 0 6.4322 -7.6491 1.2923 C 0 0 0 0 0 0 6.0026 -6.1664 1.3329 C 0 0 0 0 0 0 4.7017 -6.0309 2.1534 C 0 0 0 0 0 0 5.7638 -5.6623 -0.1066 C 0 0 0 0 0 0 4.6414 -6.5007 -0.7654 C 0 0 0 0 0 0 5.0760 -7.9822 -0.8082 C 0 0 0 0 0 0 1.6717 3.7508 0.8609 H 0 0 0 0 0 0 3.2652 3.2825 0.2535 H 0 0 0 0 0 0 1.9717 3.6729 -0.8797 H 0 0 0 0 0 0 0.0842 2.0762 -1.2661 H 0 0 0 0 0 0 -0.6473 -0.2897 -1.2527 H 0 0 0 0 0 0 2.5618 -1.2529 1.4808 H 0 0 0 0 0 0 3.2916 1.1016 1.4532 H 0 0 0 0 0 0 2.3670 -2.8029 0.0243 H 0 0 0 0 0 0 3.5276 -4.3139 -0.0963 H 0 0 0 0 0 0 2.5962 -7.0528 -0.4330 H 0 0 0 0 0 0 2.6694 -6.7882 2.0782 H 0 0 0 0 0 0 4.1668 -8.7287 2.4662 H 0 0 0 0 0 0 3.2256 -8.9639 1.0155 H 0 0 0 0 0 0 5.6203 -9.5359 0.6022 H 0 0 0 0 0 0 7.3660 -7.7585 0.7391 H 0 0 0 0 0 0 6.6307 -8.0134 2.3013 H 0 0 0 0 0 0 6.7910 -5.5750 1.8005 H 0 0 0 0 0 0 4.8661 -6.3714 3.1766 H 0 0 0 0 0 0 4.4035 -4.9851 2.2294 H 0 0 0 0 0 0 6.6826 -5.7469 -0.6887 H 0 0 0 0 0 0 5.5103 -4.6026 -0.1004 H 0 0 0 0 0 0 4.4762 -6.1542 -1.7866 H 0 0 0 0 0 0 4.3104 -8.5867 -1.2969 H 0 0 0 0 0 0 5.9816 -8.0950 -1.4056 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 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 M END > ZINC00568744 > 26.5709 > 9.22293e-05 > 1 > ZINC00568744-340 $$$$ ZINC00568745 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.5437 3.3496 -0.0015 C 0 0 0 0 0 0 1.1832 2.1138 0.2133 C 0 0 0 0 0 0 0.4340 0.9217 0.2072 C 0 0 0 0 0 0 -0.9610 0.9621 -0.0086 C 0 0 0 0 0 0 -1.5967 2.2026 -0.2339 C 0 0 0 0 0 0 -0.8452 3.3933 -0.2280 C 0 0 0 0 0 0 -1.7826 -0.3244 0.0393 C 0 0 0 0 0 0 -2.2709 -0.6756 1.4548 C 0 0 0 0 0 0 -2.9186 -1.7094 1.5988 O 0 0 0 0 0 0 -1.9346 0.2058 2.4233 N 0 0 0 0 0 0 -2.1592 0.2383 3.7645 C 0 0 0 0 0 0 -2.9712 -0.8759 4.7168 S 0 0 0 0 0 0 -1.5815 1.3751 4.2367 N 0 0 0 0 0 0 -1.5271 1.8127 5.6338 C 0 0 0 0 0 0 -1.4580 3.3582 5.7107 C 0 0 0 0 0 0 -1.5155 3.7878 7.1931 C 0 0 0 0 0 0 -0.3080 3.1893 7.9481 C 0 0 0 0 0 0 1.0026 3.7075 7.3173 C 0 0 0 0 0 0 1.0611 3.2831 5.8337 C 0 0 0 0 0 0 -0.1451 3.8842 5.0805 C 0 0 0 0 0 0 1.0184 1.7424 5.7386 C 0 0 0 0 0 0 -0.2957 1.2239 6.3698 C 0 0 0 0 0 0 -0.3502 1.6482 7.8531 C 0 0 0 0 0 0 1.1206 4.2637 -0.0022 H 0 0 0 0 0 0 2.2510 2.0804 0.3782 H 0 0 0 0 0 0 0.9363 -0.0215 0.3751 H 0 0 0 0 0 0 -2.6634 2.2494 -0.4074 H 0 0 0 0 0 0 -1.3337 4.3418 -0.4020 H 0 0 0 0 0 0 -2.6490 -0.2364 -0.6170 H 0 0 0 0 0 0 -1.1886 -1.1561 -0.3414 H 0 0 0 0 0 0 -1.4068 0.9730 2.0399 H 0 0 0 0 0 0 -1.1098 1.9873 3.5923 H 0 0 0 0 0 0 -2.4380 1.4978 6.1458 H 0 0 0 0 0 0 -2.3132 3.7880 5.1871 H 0 0 0 0 0 0 -1.5105 4.8756 7.2734 H 0 0 0 0 0 0 -2.4487 3.4519 7.6477 H 0 0 0 0 0 0 -0.3500 3.4890 8.9962 H 0 0 0 0 0 0 1.8637 3.3123 7.8581 H 0 0 0 0 0 0 1.0600 4.7935 7.4035 H 0 0 0 0 0 0 1.9876 3.6492 5.3894 H 0 0 0 0 0 0 -0.1150 4.9732 5.1364 H 0 0 0 0 0 0 -0.0916 3.6379 4.0201 H 0 0 0 0 0 0 1.8759 1.3103 6.2560 H 0 0 0 0 0 0 1.1010 1.4204 4.7003 H 0 0 0 0 0 0 -0.3206 0.1345 6.3154 H 0 0 0 0 0 0 -1.2580 1.2637 8.3205 H 0 0 0 0 0 0 0.4845 1.2109 8.4023 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 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 M END > ZINC00568745 > 23.895 > 7.13531e-05 > 1 > ZINC00568745-341 $$$$ ZINC00568746 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.4544 2.8769 -1.7004 C 0 0 0 0 0 0 -0.8727 1.7291 -0.9761 O 0 0 0 0 0 0 0.0430 1.0896 -0.1661 C 0 0 0 0 0 0 1.4377 1.3386 -0.2406 C 0 0 0 0 0 0 2.3403 0.6360 0.5794 C 0 0 0 0 0 0 1.8662 -0.3267 1.4864 C 0 0 0 0 0 0 0.4863 -0.5852 1.5704 C 0 0 0 0 0 0 -0.4301 0.1139 0.7501 C 0 0 0 0 0 0 -1.8979 -0.1805 0.8850 C 0 0 0 0 0 0 -2.6911 0.7210 1.1501 O 0 0 0 0 0 0 -2.1763 -1.4870 0.6851 N 0 0 0 0 0 0 -3.3357 -2.1965 0.7704 C 0 0 0 0 0 0 -4.8476 -1.6710 1.2693 S 0 0 0 0 0 0 -3.0611 -3.4746 0.3917 N 0 0 0 0 0 0 -4.0034 -4.5979 0.3670 C 0 0 0 0 0 0 -4.0765 -5.3199 1.7376 C 0 0 0 0 0 0 -5.1595 -6.4178 1.6654 C 0 0 0 0 0 0 -4.7805 -7.4417 0.5726 C 0 0 0 0 0 0 -3.4225 -8.0876 0.9227 C 0 0 0 0 0 0 -2.3372 -6.9917 0.9978 C 0 0 0 0 0 0 -2.7162 -5.9673 2.0892 C 0 0 0 0 0 0 -2.2318 -6.2801 -0.3682 C 0 0 0 0 0 0 -3.5923 -5.6277 -0.7145 C 0 0 0 0 0 0 -4.6745 -6.7269 -0.7930 C 0 0 0 0 0 0 -0.0036 3.6229 -1.0444 H 0 0 0 0 0 0 0.2502 2.6141 -2.4902 H 0 0 0 0 0 0 -1.3218 3.3368 -2.1738 H 0 0 0 0 0 0 1.8449 2.0636 -0.9285 H 0 0 0 0 0 0 3.3994 0.8399 0.5127 H 0 0 0 0 0 0 2.5598 -0.8579 2.1232 H 0 0 0 0 0 0 0.1296 -1.3099 2.2889 H 0 0 0 0 0 0 -1.3559 -1.9977 0.4180 H 0 0 0 0 0 0 -2.1292 -3.7115 0.0974 H 0 0 0 0 0 0 -4.9954 -4.2274 0.1030 H 0 0 0 0 0 0 -4.3524 -4.6071 2.5162 H 0 0 0 0 0 0 -5.2604 -6.9137 2.6316 H 0 0 0 0 0 0 -6.1316 -5.9728 1.4479 H 0 0 0 0 0 0 -5.5477 -8.2153 0.5191 H 0 0 0 0 0 0 -3.1555 -8.8352 0.1744 H 0 0 0 0 0 0 -3.4910 -8.6181 1.8735 H 0 0 0 0 0 0 -1.3786 -7.4494 1.2456 H 0 0 0 0 0 0 -2.7782 -6.4595 3.0607 H 0 0 0 0 0 0 -1.9414 -5.2068 2.1869 H 0 0 0 0 0 0 -1.9547 -6.9973 -1.1421 H 0 0 0 0 0 0 -1.4341 -5.5379 -0.3488 H 0 0 0 0 0 0 -3.5251 -5.1320 -1.6840 H 0 0 0 0 0 0 -5.6368 -6.2910 -1.0660 H 0 0 0 0 0 0 -4.4306 -7.4444 -1.5775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 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 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 M END > ZINC00568746 > 39.5349 > 6.6241e-05 > 1 > ZINC00568746-342 $$$$ ZINC00568747 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.8770 4.8853 -0.9197 C 0 0 0 0 0 0 0.5186 4.4773 -0.9873 O 0 0 0 0 0 0 0.1258 3.3930 -0.2349 C 0 0 0 0 0 0 0.9995 2.6220 0.5709 C 0 0 0 0 0 0 0.5067 1.5321 1.3136 C 0 0 0 0 0 0 -0.8582 1.1929 1.2533 C 0 0 0 0 0 0 -1.7392 1.9418 0.4389 C 0 0 0 0 0 0 -1.2379 3.0444 -0.2855 C 0 0 0 0 0 0 -3.2009 1.6072 0.3642 C 0 0 0 0 0 0 -4.0290 2.5129 0.2965 O 0 0 0 0 0 0 -3.4347 0.2783 0.3084 N 0 0 0 0 0 0 -4.5893 -0.4439 0.2818 C 0 0 0 0 0 0 -6.1670 0.1063 0.4182 S 0 0 0 0 0 0 -4.2492 -1.7547 0.1459 N 0 0 0 0 0 0 -5.1708 -2.8951 0.1134 C 0 0 0 0 0 0 -5.4919 -3.4180 1.5377 C 0 0 0 0 0 0 -6.5429 -4.5438 1.4300 C 0 0 0 0 0 0 -5.9705 -5.7011 0.5821 C 0 0 0 0 0 0 -4.6986 -6.2545 1.2604 C 0 0 0 0 0 0 -3.6458 -5.1302 1.3716 C 0 0 0 0 0 0 -4.2181 -3.9726 2.2181 C 0 0 0 0 0 0 -3.2937 -4.6161 -0.0409 C 0 0 0 0 0 0 -4.5688 -4.0559 -0.7168 C 0 0 0 0 0 0 -5.6179 -5.1838 -0.8303 C 0 0 0 0 0 0 2.1609 5.1595 0.0973 H 0 0 0 0 0 0 2.5460 4.1052 -1.2851 H 0 0 0 0 0 0 2.0202 5.7633 -1.5494 H 0 0 0 0 0 0 2.0513 2.8528 0.6433 H 0 0 0 0 0 0 1.1793 0.9620 1.9385 H 0 0 0 0 0 0 -1.2209 0.3696 1.8523 H 0 0 0 0 0 0 -1.9102 3.6353 -0.8929 H 0 0 0 0 0 0 -2.5793 -0.2435 0.2776 H 0 0 0 0 0 0 -3.2795 -2.0069 0.0609 H 0 0 0 0 0 0 -6.0983 -2.5924 -0.3755 H 0 0 0 0 0 0 -5.9056 -2.6102 2.1432 H 0 0 0 0 0 0 -6.8178 -4.9008 2.4233 H 0 0 0 0 0 0 -7.4595 -4.1602 0.9793 H 0 0 0 0 0 0 -6.7145 -6.4949 0.5030 H 0 0 0 0 0 0 -4.2992 -7.0928 0.6879 H 0 0 0 0 0 0 -4.9389 -6.6471 2.2495 H 0 0 0 0 0 0 -2.7482 -5.5227 1.8513 H 0 0 0 0 0 0 -4.4559 -4.3244 3.2229 H 0 0 0 0 0 0 -3.4745 -3.1855 2.3439 H 0 0 0 0 0 0 -2.8800 -5.4279 -0.6409 H 0 0 0 0 0 0 -2.5132 -3.8578 0.0148 H 0 0 0 0 0 0 -4.3264 -3.7006 -1.7194 H 0 0 0 0 0 0 -6.5146 -4.8169 -1.3320 H 0 0 0 0 0 0 -5.2347 -5.9981 -1.4465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 M END > ZINC00568747 > 24.3789 > 7.25984e-05 > 1 > ZINC00568747-343 $$$$ ZINC00568748 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.4654 1.2820 0.6908 C 0 0 0 0 0 0 0.9549 -0.0396 0.6716 C 0 0 0 0 0 0 2.0694 -0.3665 -0.1223 C 0 0 0 0 0 0 2.6904 0.6265 -0.9025 C 0 0 0 0 0 0 2.2036 1.9496 -0.8844 C 0 0 0 0 0 0 1.0932 2.2912 -0.0738 C 0 0 0 0 0 0 0.5485 3.6930 -0.0492 C 0 0 0 0 0 0 -0.6639 3.8667 0.0510 O 0 0 0 0 0 0 1.5126 4.6388 -0.0694 N 0 0 0 0 0 0 1.4530 5.9994 -0.1003 C 0 0 0 0 0 0 0.0994 6.9811 -0.2200 S 0 0 0 0 0 0 2.7296 6.4674 -0.0392 N 0 0 0 0 0 0 3.1452 7.8731 -0.0853 C 0 0 0 0 0 0 3.3313 8.3721 -1.5419 C 0 0 0 0 0 0 3.6648 9.8792 -1.5135 C 0 0 0 0 0 0 4.9778 10.0998 -0.7304 C 0 0 0 0 0 0 6.1255 9.3369 -1.4266 C 0 0 0 0 0 0 5.7941 7.8290 -1.4585 C 0 0 0 0 0 0 4.4811 7.6082 -2.2403 C 0 0 0 0 0 0 5.6324 7.3090 -0.0139 C 0 0 0 0 0 0 4.4771 8.0706 0.6803 C 0 0 0 0 0 0 4.8137 9.5776 0.7143 C 0 0 0 0 0 0 2.5411 -1.6343 -0.1409 F 0 0 0 0 0 0 -0.3985 1.5232 1.2958 H 0 0 0 0 0 0 0.4741 -0.8068 1.2609 H 0 0 0 0 0 0 3.5357 0.3630 -1.5215 H 0 0 0 0 0 0 2.6793 2.6877 -1.5139 H 0 0 0 0 0 0 2.4292 4.2332 -0.0541 H 0 0 0 0 0 0 3.4920 5.8164 0.0392 H 0 0 0 0 0 0 2.3911 8.4864 0.4107 H 0 0 0 0 0 0 2.4062 8.2293 -2.1024 H 0 0 0 0 0 0 3.7595 10.2649 -2.5294 H 0 0 0 0 0 0 2.8487 10.4361 -1.0507 H 0 0 0 0 0 0 5.2115 11.1651 -0.7073 H 0 0 0 0 0 0 7.0662 9.5075 -0.9011 H 0 0 0 0 0 0 6.2692 9.7144 -2.4401 H 0 0 0 0 0 0 6.6057 7.2917 -1.9510 H 0 0 0 0 0 0 4.5920 7.9600 -3.2669 H 0 0 0 0 0 0 4.2508 6.5451 -2.3107 H 0 0 0 0 0 0 6.5606 7.4543 0.5407 H 0 0 0 0 0 0 5.4501 6.2348 -0.0154 H 0 0 0 0 0 0 4.3661 7.7132 1.7051 H 0 0 0 0 0 0 4.0248 10.1297 1.2273 H 0 0 0 0 0 0 5.7274 9.7498 1.2847 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 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 13 21 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 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 22 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC00568748 > 28.1769 > 0.000122414 > 1 > ZINC00568748-344 $$$$ ZINC00568750 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.7395 2.6021 0.6845 C 0 0 0 0 0 0 -0.1568 1.5147 0.6767 C 0 0 0 0 0 0 -1.3607 1.5836 -0.0602 C 0 0 0 0 0 0 -1.6406 2.7473 -0.8155 C 0 0 0 0 0 0 -0.7449 3.8323 -0.8065 C 0 0 0 0 0 0 0.4419 3.7633 -0.0543 C 0 0 0 0 0 0 -1.0298 4.9431 -1.5239 F 0 0 0 0 0 0 -2.2995 0.4116 -0.0682 C 0 0 0 0 0 0 -1.8402 -0.7270 -0.0158 O 0 0 0 0 0 0 -3.6021 0.7702 -0.0619 N 0 0 0 0 0 0 -4.7491 0.0360 -0.0987 C 0 0 0 0 0 0 -4.9198 -1.6256 -0.2409 S 0 0 0 0 0 0 -5.7942 0.9043 -0.0179 N 0 0 0 0 0 0 -7.2189 0.5590 -0.0601 C 0 0 0 0 0 0 -7.7529 0.4911 -1.5146 C 0 0 0 0 0 0 -9.2238 0.0232 -1.4840 C 0 0 0 0 0 0 -10.0684 1.0368 -0.6807 C 0 0 0 0 0 0 -9.9882 2.4224 -1.3572 C 0 0 0 0 0 0 -8.5178 2.8925 -1.3913 C 0 0 0 0 0 0 -7.6730 1.8790 -2.1932 C 0 0 0 0 0 0 -7.9779 2.9923 0.0516 C 0 0 0 0 0 0 -8.0531 1.6008 0.7260 C 0 0 0 0 0 0 -9.5254 1.1356 0.7623 C 0 0 0 0 0 0 1.6568 2.5430 1.2529 H 0 0 0 0 0 0 0.0804 0.6205 1.2386 H 0 0 0 0 0 0 -2.5302 2.8194 -1.4236 H 0 0 0 0 0 0 1.1259 4.5994 -0.0540 H 0 0 0 0 0 0 -3.7134 1.7654 -0.0179 H 0 0 0 0 0 0 -5.6137 1.8898 0.0685 H 0 0 0 0 0 0 -7.3680 -0.4083 0.4227 H 0 0 0 0 0 0 -7.1688 -0.2292 -2.0894 H 0 0 0 0 0 0 -9.6111 -0.0733 -2.4991 H 0 0 0 0 0 0 -9.2934 -0.9689 -1.0354 H 0 0 0 0 0 0 -11.1070 0.7042 -0.6561 H 0 0 0 0 0 0 -10.6044 3.1428 -0.8174 H 0 0 0 0 0 0 -10.3930 2.3722 -2.3691 H 0 0 0 0 0 0 -8.4628 3.8712 -1.8699 H 0 0 0 0 0 0 -8.0392 1.8136 -3.2187 H 0 0 0 0 0 0 -6.6382 2.2143 -2.2651 H 0 0 0 0 0 0 -8.5656 3.7143 0.6204 H 0 0 0 0 0 0 -6.9571 3.3735 0.0492 H 0 0 0 0 0 0 -7.6819 1.6691 1.7497 H 0 0 0 0 0 0 -9.6043 0.1687 1.2617 H 0 0 0 0 0 0 -10.1291 1.8312 1.3466 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 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00568750 > 19.3415 > 8.60915e-05 > 1 > ZINC00568750-345 $$$$ ZINC00568840 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.1556 1.2622 -2.8931 C 0 0 0 0 0 0 2.3738 1.8659 -1.6411 C 0 0 0 0 0 0 1.4489 1.6745 -0.5966 C 0 0 0 0 0 0 0.2990 0.8814 -0.7868 C 0 0 0 0 0 0 0.0867 0.2767 -2.0515 C 0 0 0 0 0 0 1.0118 0.4681 -3.0966 C 0 0 0 0 0 0 -0.5509 0.7487 0.2888 O 0 0 0 0 0 0 -1.7217 -0.0557 0.1264 C 0 0 0 0 0 0 -2.5205 -0.0766 1.4316 C 0 0 0 0 0 0 -3.5605 -0.7304 1.4718 O 0 0 0 0 0 0 -1.9773 0.6511 2.4307 N 0 0 0 0 0 0 -2.3619 0.8832 3.7154 C 0 0 0 0 0 0 -3.7127 0.3027 4.5205 S 0 0 0 0 0 0 -1.4293 1.6988 4.2768 N 0 0 0 0 0 0 -1.4199 2.1920 5.6574 C 0 0 0 0 0 0 -0.6970 3.5594 5.7399 C 0 0 0 0 0 0 -0.8163 4.1003 7.1817 C 0 0 0 0 0 0 -0.1420 3.1113 8.1585 C 0 0 0 0 0 0 1.3504 2.9621 7.7919 C 0 0 0 0 0 0 1.4732 2.4255 6.3491 C 0 0 0 0 0 0 0.8005 3.4160 5.3746 C 0 0 0 0 0 0 0.7796 1.0494 6.2522 C 0 0 0 0 0 0 -0.7158 1.1996 6.6188 C 0 0 0 0 0 0 -0.8350 1.7342 8.0622 C 0 0 0 0 0 0 2.8643 1.4078 -3.6961 H 0 0 0 0 0 0 3.2510 2.4762 -1.4814 H 0 0 0 0 0 0 1.6261 2.1424 0.3603 H 0 0 0 0 0 0 -0.7766 -0.3396 -2.2511 H 0 0 0 0 0 0 0.8430 0.0038 -4.0576 H 0 0 0 0 0 0 -2.3594 0.3452 -0.6629 H 0 0 0 0 0 0 -1.4530 -1.0814 -0.1308 H 0 0 0 0 0 0 -1.1237 1.0851 2.1194 H 0 0 0 0 0 0 -0.6433 1.9959 3.7242 H 0 0 0 0 0 0 -2.4478 2.3458 5.9898 H 0 0 0 0 0 0 -1.1742 4.2662 5.0594 H 0 0 0 0 0 0 -0.3508 5.0838 7.2579 H 0 0 0 0 0 0 -1.8654 4.2372 7.4483 H 0 0 0 0 0 0 -0.2295 3.4906 9.1775 H 0 0 0 0 0 0 1.8447 2.2855 8.4905 H 0 0 0 0 0 0 1.8602 3.9221 7.8841 H 0 0 0 0 0 0 2.5280 2.3200 6.0917 H 0 0 0 0 0 0 1.2928 4.3878 5.4313 H 0 0 0 0 0 0 0.9229 3.0781 4.3459 H 0 0 0 0 0 0 1.2589 0.3388 6.9268 H 0 0 0 0 0 0 0.8908 0.6338 5.2504 H 0 0 0 0 0 0 -1.2033 0.2250 6.5647 H 0 0 0 0 0 0 -1.8851 1.8168 8.3465 H 0 0 0 0 0 0 -0.3833 1.0320 8.7640 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 M END > ZINC00568840 > 20.8794 > 0.000161298 > 1 > ZINC00568840-346 $$$$ ZINC00569282 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 9.0124 -7.4534 -1.0045 C 0 0 0 0 0 0 8.1397 -6.2508 -0.6935 C 0 0 0 0 0 0 7.3721 -5.6673 -1.7228 C 0 0 0 0 0 0 6.5613 -4.5472 -1.4611 C 0 0 0 0 0 0 6.5215 -3.9872 -0.1689 C 0 0 0 0 0 0 7.2702 -4.5857 0.8691 C 0 0 0 0 0 0 8.0866 -5.7071 0.6120 C 0 0 0 0 0 0 8.8994 -6.3092 1.7443 C 0 0 0 0 0 0 5.6419 -2.8952 0.0656 N 0 0 0 0 0 0 5.8954 -1.7053 0.6809 C 0 0 0 0 0 0 7.4146 -1.1890 1.1709 S 0 0 0 0 0 0 4.7058 -1.0510 0.8017 N 0 0 0 0 0 0 4.3938 0.1834 1.2527 C 0 0 0 0 0 0 5.1718 1.0850 1.5559 O 0 0 0 0 0 0 2.9153 0.4465 1.2691 C 0 0 0 0 0 0 1.9987 -0.5481 1.6871 C 0 0 0 0 0 0 0.6166 -0.2761 1.7094 C 0 0 0 0 0 0 0.1353 0.9899 1.3278 C 0 0 0 0 0 0 1.0479 1.9901 0.9028 C 0 0 0 0 0 0 2.4286 1.7178 0.8948 C 0 0 0 0 0 0 0.6127 3.2330 0.5046 O 0 0 0 0 0 0 -0.7796 3.3071 0.2186 C 0 0 0 0 0 0 -1.5720 2.6075 1.3339 C 0 0 0 0 0 0 -1.2187 1.2291 1.3746 O 0 0 0 0 0 0 8.7181 -8.3075 -0.3946 H 0 0 0 0 0 0 8.9307 -7.7459 -2.0515 H 0 0 0 0 0 0 10.0593 -7.2261 -0.8023 H 0 0 0 0 0 0 7.4029 -6.0747 -2.7228 H 0 0 0 0 0 0 5.9834 -4.1160 -2.2650 H 0 0 0 0 0 0 7.2249 -4.1766 1.8683 H 0 0 0 0 0 0 8.6096 -7.3460 1.9150 H 0 0 0 0 0 0 9.9631 -6.2788 1.5076 H 0 0 0 0 0 0 8.7515 -5.7619 2.6757 H 0 0 0 0 0 0 4.7457 -3.0015 -0.3784 H 0 0 0 0 0 0 3.8868 -1.5586 0.5242 H 0 0 0 0 0 0 2.3436 -1.5176 2.0171 H 0 0 0 0 0 0 -0.0811 -1.0328 2.0377 H 0 0 0 0 0 0 3.1197 2.4914 0.5888 H 0 0 0 0 0 0 -1.0695 4.3554 0.1462 H 0 0 0 0 0 0 -0.9839 2.8474 -0.7495 H 0 0 0 0 0 0 -1.3715 3.0706 2.3012 H 0 0 0 0 0 0 -2.6431 2.6926 1.1505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00569282 > 19.2038 > 5.85133e-05 > 1 > ZINC00569282-347 $$$$ ZINC00569695 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 4.0669 4.6013 2.3471 C 0 0 0 0 0 0 2.8587 3.7012 2.6536 C 0 0 0 0 0 0 1.5994 4.5577 2.8878 C 0 0 0 0 0 0 2.6674 2.6401 1.5446 C 0 0 0 0 0 0 1.6547 1.5481 1.9088 C 0 0 0 0 0 0 1.9348 0.7776 2.8234 O 0 0 0 0 0 0 0.5224 1.5560 1.1719 N 0 0 0 0 0 0 -0.5872 0.7643 1.1895 C 0 0 0 0 0 0 -0.8844 -0.5923 2.1295 S 0 0 0 0 0 0 -1.4618 1.3044 0.2993 N 0 0 0 0 0 0 -2.7908 0.9300 -0.0336 C 0 0 0 0 0 0 -3.1529 -0.3909 -0.3847 C 0 0 0 0 0 0 -4.4664 -0.6776 -0.8018 C 0 0 0 0 0 0 -5.4161 0.3567 -0.8963 C 0 0 0 0 0 0 -5.0519 1.6789 -0.5769 C 0 0 0 0 0 0 -3.7412 1.9754 -0.1451 C 0 0 0 0 0 0 -3.3942 3.2504 0.1562 N 0 0 0 0 0 0 -3.1150 3.6347 1.5414 C 0 0 0 0 0 0 -1.9895 4.6793 1.6109 C 0 0 0 0 0 0 -2.3154 5.8946 0.7308 C 0 0 0 0 0 0 -2.6300 5.4394 -0.7025 C 0 0 0 0 0 0 -3.7367 4.3712 -0.7176 C 0 0 0 0 0 0 3.9240 5.1649 1.4245 H 0 0 0 0 0 0 4.2377 5.3187 3.1507 H 0 0 0 0 0 0 4.9799 4.0141 2.2404 H 0 0 0 0 0 0 3.0769 3.1760 3.5863 H 0 0 0 0 0 0 1.3094 5.1011 1.9879 H 0 0 0 0 0 0 0.7502 3.9505 3.2038 H 0 0 0 0 0 0 1.7698 5.2936 3.6747 H 0 0 0 0 0 0 3.6160 2.1334 1.3619 H 0 0 0 0 0 0 2.3976 3.1199 0.6033 H 0 0 0 0 0 0 0.5133 2.2932 0.4917 H 0 0 0 0 0 0 -1.2939 2.2558 0.0110 H 0 0 0 0 0 0 -2.4272 -1.1898 -0.3428 H 0 0 0 0 0 0 -4.7406 -1.6916 -1.0557 H 0 0 0 0 0 0 -6.4239 0.1372 -1.2176 H 0 0 0 0 0 0 -5.7896 2.4635 -0.6535 H 0 0 0 0 0 0 -4.0269 4.0421 1.9809 H 0 0 0 0 0 0 -2.8552 2.7618 2.1433 H 0 0 0 0 0 0 -1.0519 4.2299 1.2856 H 0 0 0 0 0 0 -1.8384 4.9937 2.6443 H 0 0 0 0 0 0 -1.4836 6.5996 0.7325 H 0 0 0 0 0 0 -3.1757 6.4236 1.1430 H 0 0 0 0 0 0 -1.7292 5.0355 -1.1660 H 0 0 0 0 0 0 -2.9310 6.2942 -1.3093 H 0 0 0 0 0 0 -3.8926 4.0179 -1.7385 H 0 0 0 0 0 0 -4.6817 4.8054 -0.3872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 M END > ZINC00569695 > 14.7191 > 6.40837e-05 > 1 > ZINC00569695-348 $$$$ ZINC00570427 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 2.7862 -10.1700 -2.1457 C 0 0 0 0 0 0 3.3552 -9.0301 -1.3262 C 0 0 0 0 0 0 2.5083 -8.2369 -0.5308 C 0 0 0 0 0 0 3.0442 -7.1821 0.2304 C 0 0 0 0 0 0 4.4308 -6.8969 0.2043 C 0 0 0 0 0 0 5.2859 -7.7068 -0.5948 C 0 0 0 0 0 0 4.7373 -8.7631 -1.3543 C 0 0 0 0 0 0 6.7885 -7.4718 -0.6714 C 0 0 0 0 0 0 4.9557 -5.7571 1.0377 C 0 0 0 0 0 0 5.9421 -5.9138 1.7547 O 0 0 0 0 0 0 4.2534 -4.6196 0.8479 N 0 0 0 0 0 0 4.3515 -3.3790 1.4034 C 0 0 0 0 0 0 5.4054 -2.8598 2.6010 S 0 0 0 0 0 0 3.4275 -2.5859 0.7902 N 0 0 0 0 0 0 3.0580 -1.2470 1.0920 C 0 0 0 0 0 0 2.9951 -0.3151 0.0383 C 0 0 0 0 0 0 2.5756 1.0067 0.2819 C 0 0 0 0 0 0 2.1920 1.4227 1.5792 C 0 0 0 0 0 0 2.2367 0.4712 2.6258 C 0 0 0 0 0 0 2.6556 -0.8511 2.3856 C 0 0 0 0 0 0 1.7863 2.6987 1.8106 N 0 0 0 0 0 0 2.0243 3.7896 0.8681 C 0 0 0 0 0 0 1.1065 3.1041 3.0388 C 0 0 0 0 0 0 2.5935 -9.8405 -3.1669 H 0 0 0 0 0 0 3.4843 -11.0070 -2.1805 H 0 0 0 0 0 0 1.8506 -10.5325 -1.7188 H 0 0 0 0 0 0 1.4475 -8.4413 -0.4931 H 0 0 0 0 0 0 2.3782 -6.6039 0.8553 H 0 0 0 0 0 0 5.3832 -9.3798 -1.9635 H 0 0 0 0 0 0 7.2620 -7.7325 0.2762 H 0 0 0 0 0 0 7.2503 -8.0792 -1.4501 H 0 0 0 0 0 0 7.0135 -6.4280 -0.8924 H 0 0 0 0 0 0 3.5275 -4.7550 0.1687 H 0 0 0 0 0 0 3.0031 -2.9414 -0.0500 H 0 0 0 0 0 0 3.2782 -0.5994 -0.9641 H 0 0 0 0 0 0 2.5448 1.6917 -0.5509 H 0 0 0 0 0 0 1.9609 0.7385 3.6339 H 0 0 0 0 0 0 2.6738 -1.5541 3.2057 H 0 0 0 0 0 0 1.3180 3.7386 0.0387 H 0 0 0 0 0 0 1.9202 4.7681 1.3386 H 0 0 0 0 0 0 3.0363 3.7385 0.4637 H 0 0 0 0 0 0 1.8198 3.1848 3.8602 H 0 0 0 0 0 0 0.6064 4.0675 2.9319 H 0 0 0 0 0 0 0.3413 2.3781 3.3169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00570427 > 21.1182 > 9.22322e-05 > 1 > ZINC00570427-349 $$$$ ZINC00570437 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.5684 -0.8017 -3.0463 C 0 0 0 0 0 0 1.5247 0.2726 -2.8199 C 0 0 0 0 0 0 1.1148 0.5981 -1.5141 C 0 0 0 0 0 0 0.1514 1.6029 -1.3103 C 0 0 0 0 0 0 -0.4215 2.2948 -2.4046 C 0 0 0 0 0 0 0.0052 1.9721 -3.7235 C 0 0 0 0 0 0 0.9730 0.9622 -3.9164 C 0 0 0 0 0 0 -0.5532 2.6765 -4.9527 C 0 0 0 0 0 0 -1.4489 3.3627 -2.1339 C 0 0 0 0 0 0 -1.3588 4.4633 -2.6743 O 0 0 0 0 0 0 -2.4253 2.9341 -1.3063 N 0 0 0 0 0 0 -3.5225 3.5543 -0.7893 C 0 0 0 0 0 0 -4.0090 5.1480 -0.9821 S 0 0 0 0 0 0 -4.1999 2.6385 -0.0429 N 0 0 0 0 0 0 -5.4008 2.8452 0.6863 C 0 0 0 0 0 0 -5.3447 3.2424 2.0456 C 0 0 0 0 0 0 -6.5405 3.3922 2.7777 C 0 0 0 0 0 0 -7.7827 3.1364 2.1693 C 0 0 0 0 0 0 -7.8377 2.7259 0.8251 C 0 0 0 0 0 0 -6.6513 2.5717 0.0787 C 0 0 0 0 0 0 -6.7388 2.1309 -1.3723 C 0 0 0 0 0 0 -4.0171 3.5263 2.7267 C 0 0 0 0 0 0 2.3749 -1.3411 -3.9740 H 0 0 0 0 0 0 3.5603 -0.3536 -3.1103 H 0 0 0 0 0 0 2.5703 -1.5257 -2.2311 H 0 0 0 0 0 0 1.5460 0.0871 -0.6649 H 0 0 0 0 0 0 -0.1288 1.8541 -0.2971 H 0 0 0 0 0 0 1.3010 0.7154 -4.9165 H 0 0 0 0 0 0 -0.2081 3.7108 -4.9866 H 0 0 0 0 0 0 -0.2321 2.1902 -5.8741 H 0 0 0 0 0 0 -1.6435 2.6779 -4.9448 H 0 0 0 0 0 0 -2.2885 1.9730 -1.0537 H 0 0 0 0 0 0 -3.8499 1.6970 0.0027 H 0 0 0 0 0 0 -6.5128 3.7085 3.8102 H 0 0 0 0 0 0 -8.6956 3.2579 2.7343 H 0 0 0 0 0 0 -8.7984 2.5348 0.3696 H 0 0 0 0 0 0 -6.1507 1.2285 -1.5369 H 0 0 0 0 0 0 -7.7676 1.9208 -1.6648 H 0 0 0 0 0 0 -6.3593 2.9171 -2.0261 H 0 0 0 0 0 0 -3.5314 4.3831 2.2584 H 0 0 0 0 0 0 -4.1515 3.7549 3.7840 H 0 0 0 0 0 0 -3.3529 2.6659 2.6502 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00570437 > 18.507 > 5.96473e-05 > 1 > ZINC00570437-350 $$$$ ZINC00570439 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 5.8561 -4.2602 -0.5344 C 0 0 0 0 0 0 4.4128 -3.8322 -0.3664 C 0 0 0 0 0 0 3.8049 -2.9993 -1.3233 C 0 0 0 0 0 0 2.4613 -2.6128 -1.1660 C 0 0 0 0 0 0 1.7049 -3.0462 -0.0505 C 0 0 0 0 0 0 2.3193 -3.8994 0.9090 C 0 0 0 0 0 0 3.6681 -4.2815 0.7409 C 0 0 0 0 0 0 1.5725 -4.4184 2.1304 C 0 0 0 0 0 0 0.2698 -2.6047 0.0722 C 0 0 0 0 0 0 -0.6126 -3.4218 0.3278 O 0 0 0 0 0 0 0.1311 -1.2708 -0.0826 N 0 0 0 0 0 0 -0.9624 -0.4579 -0.0844 C 0 0 0 0 0 0 -2.5773 -0.8898 0.0556 S 0 0 0 0 0 0 -0.5142 0.8231 -0.2082 N 0 0 0 0 0 0 -1.2690 2.0196 -0.3552 C 0 0 0 0 0 0 -2.1520 2.1726 -1.4471 C 0 0 0 0 0 0 -2.8364 3.3837 -1.6428 C 0 0 0 0 0 0 -2.6241 4.4585 -0.7630 C 0 0 0 0 0 0 -1.7293 4.3305 0.3198 C 0 0 0 0 0 0 -1.0474 3.1040 0.5334 C 0 0 0 0 0 0 -0.0898 2.9474 1.7103 C 0 0 0 0 0 0 -1.5218 5.5257 1.2345 C 0 0 0 0 0 0 6.3465 -4.3600 0.4344 H 0 0 0 0 0 0 5.9051 -5.2225 -1.0446 H 0 0 0 0 0 0 6.4163 -3.5315 -1.1209 H 0 0 0 0 0 0 4.3626 -2.6642 -2.1864 H 0 0 0 0 0 0 2.0079 -1.9939 -1.9274 H 0 0 0 0 0 0 4.1377 -4.9310 1.4663 H 0 0 0 0 0 0 0.8102 -5.1390 1.8309 H 0 0 0 0 0 0 2.2442 -4.9183 2.8287 H 0 0 0 0 0 0 1.0845 -3.6056 2.6689 H 0 0 0 0 0 0 1.0205 -0.8304 -0.2294 H 0 0 0 0 0 0 0.4697 0.9857 -0.0790 H 0 0 0 0 0 0 -2.3136 1.3577 -2.1381 H 0 0 0 0 0 0 -3.5213 3.4880 -2.4716 H 0 0 0 0 0 0 -3.1545 5.3855 -0.9276 H 0 0 0 0 0 0 0.9224 3.2186 1.4110 H 0 0 0 0 0 0 -0.3760 3.5734 2.5542 H 0 0 0 0 0 0 -0.0795 1.9249 2.0874 H 0 0 0 0 0 0 -1.9617 5.3351 2.2137 H 0 0 0 0 0 0 -0.4598 5.7369 1.3615 H 0 0 0 0 0 0 -1.9892 6.4232 0.8284 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 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 18 36 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00570439 > 21.1879 > 0.000104621 > 1 > ZINC00570439-351 $$$$ ZINC00570444 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -10.6030 2.2020 2.2242 C 0 0 0 0 0 0 -9.1158 2.1498 1.9420 C 0 0 0 0 0 0 -8.6433 2.2038 0.6150 C 0 0 0 0 0 0 -7.2599 2.1647 0.3541 C 0 0 0 0 0 0 -6.3370 2.0903 1.4180 C 0 0 0 0 0 0 -6.8140 2.0141 2.7464 C 0 0 0 0 0 0 -8.1971 2.0540 3.0066 C 0 0 0 0 0 0 -4.9538 1.9916 1.1053 N 0 0 0 0 0 0 -3.9079 2.7092 1.6049 C 0 0 0 0 0 0 -4.0612 4.0299 2.6282 S 0 0 0 0 0 0 -2.7652 2.1607 1.1043 N 0 0 0 0 0 0 -1.4651 2.5047 1.2239 C 0 0 0 0 0 0 -1.0040 3.4928 1.7920 O 0 0 0 0 0 0 -0.5531 1.5438 0.5066 C 0 0 0 0 0 0 -0.7023 0.1553 0.7399 C 0 0 0 0 0 0 0.1266 -0.7800 0.0938 C 0 0 0 0 0 0 1.1260 -0.3386 -0.7925 C 0 0 0 0 0 0 1.2911 1.0399 -1.0268 C 0 0 0 0 0 0 0.4645 1.9874 -0.3843 C 0 0 0 0 0 0 0.6957 3.4625 -0.6832 C 0 0 0 0 0 0 2.0249 -1.3392 -1.4893 C 0 0 0 0 0 0 -11.1736 1.7809 1.3960 H 0 0 0 0 0 0 -10.8486 1.6362 3.1234 H 0 0 0 0 0 0 -10.9208 3.2346 2.3710 H 0 0 0 0 0 0 -9.3394 2.2781 -0.2079 H 0 0 0 0 0 0 -6.9157 2.2075 -0.6687 H 0 0 0 0 0 0 -6.1235 1.9334 3.5737 H 0 0 0 0 0 0 -8.5464 2.0126 4.0282 H 0 0 0 0 0 0 -4.7586 1.3651 0.3428 H 0 0 0 0 0 0 -2.8690 1.3374 0.5404 H 0 0 0 0 0 0 -1.4449 -0.2057 1.4375 H 0 0 0 0 0 0 -0.0005 -1.8354 0.2895 H 0 0 0 0 0 0 2.0643 1.3727 -1.7050 H 0 0 0 0 0 0 1.1052 3.9673 0.1928 H 0 0 0 0 0 0 1.4003 3.5997 -1.5037 H 0 0 0 0 0 0 -0.2342 3.9585 -0.9625 H 0 0 0 0 0 0 1.6348 -1.5697 -2.4808 H 0 0 0 0 0 0 3.0336 -0.9403 -1.6009 H 0 0 0 0 0 0 2.0934 -2.2678 -0.9219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 21 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00570444 > 23.3172 > 9.81535e-05 > 1 > ZINC00570444-352 $$$$ ZINC00570445 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -11.3288 1.2922 1.9083 C 0 0 0 0 0 0 -10.6160 2.6412 2.0494 C 0 0 0 0 0 0 -9.1242 2.5232 1.8057 C 0 0 0 0 0 0 -8.6036 2.6760 0.5046 C 0 0 0 0 0 0 -7.2176 2.5687 0.2788 C 0 0 0 0 0 0 -6.3388 2.3233 1.3542 C 0 0 0 0 0 0 -6.8652 2.1438 2.6537 C 0 0 0 0 0 0 -8.2508 2.2521 2.8785 C 0 0 0 0 0 0 -4.9552 2.1618 1.0711 N 0 0 0 0 0 0 -3.8822 2.7506 1.6716 C 0 0 0 0 0 0 -3.9837 3.9671 2.8226 S 0 0 0 0 0 0 -2.7615 2.1786 1.1482 N 0 0 0 0 0 0 -1.4465 2.4181 1.3390 C 0 0 0 0 0 0 -0.9413 3.3087 2.0196 O 0 0 0 0 0 0 -0.5754 1.4749 0.5509 C 0 0 0 0 0 0 -0.8236 0.0835 0.6337 C 0 0 0 0 0 0 -0.0361 -0.8357 -0.0833 C 0 0 0 0 0 0 1.0202 -0.3761 -0.8907 C 0 0 0 0 0 0 1.2837 1.0045 -0.9751 C 0 0 0 0 0 0 0.4995 1.9360 -0.2603 C 0 0 0 0 0 0 0.8375 3.4144 -0.3971 C 0 0 0 0 0 0 1.8750 -1.3598 -1.6630 C 0 0 0 0 0 0 -11.1962 0.8801 0.9076 H 0 0 0 0 0 0 -10.9398 0.5662 2.6229 H 0 0 0 0 0 0 -12.3990 1.3961 2.0876 H 0 0 0 0 0 0 -10.7864 3.0502 3.0463 H 0 0 0 0 0 0 -11.0396 3.3621 1.3488 H 0 0 0 0 0 0 -9.2663 2.8764 -0.3248 H 0 0 0 0 0 0 -6.8367 2.6898 -0.7245 H 0 0 0 0 0 0 -6.2105 1.9294 3.4863 H 0 0 0 0 0 0 -8.6387 2.1253 3.8789 H 0 0 0 0 0 0 -4.7754 1.6046 0.2530 H 0 0 0 0 0 0 -2.8996 1.4265 0.4988 H 0 0 0 0 0 0 -1.6121 -0.2948 1.2689 H 0 0 0 0 0 0 -0.2391 -1.8943 -0.0025 H 0 0 0 0 0 0 2.1002 1.3507 -1.5933 H 0 0 0 0 0 0 1.2487 3.7976 0.5378 H 0 0 0 0 0 0 1.5777 3.5859 -1.1790 H 0 0 0 0 0 0 -0.0475 3.9995 -0.6488 H 0 0 0 0 0 0 1.5052 -1.4602 -2.6836 H 0 0 0 0 0 0 2.9111 -1.0222 -1.7043 H 0 0 0 0 0 0 1.8625 -2.3441 -1.1940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00570445 > 22.2024 > 9.79802e-05 > 1 > ZINC00570445-353 $$$$ ZINC00570448 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.6966 -1.4678 -0.4861 C 0 0 0 0 0 0 1.7075 -0.3432 -0.2591 C 0 0 0 0 0 0 0.8795 -0.3467 0.8782 C 0 0 0 0 0 0 -0.0306 0.7054 1.0877 C 0 0 0 0 0 0 -0.1329 1.7742 0.1647 C 0 0 0 0 0 0 0.7155 1.7811 -0.9782 C 0 0 0 0 0 0 1.6256 0.7203 -1.1782 C 0 0 0 0 0 0 0.6759 2.8983 -2.0122 C 0 0 0 0 0 0 -1.1231 2.8770 0.4344 C 0 0 0 0 0 0 -0.7819 4.0548 0.3450 O 0 0 0 0 0 0 -2.3538 2.3999 0.7179 N 0 0 0 0 0 0 -3.5215 3.0180 1.0512 C 0 0 0 0 0 0 -3.7990 4.6563 1.2823 S 0 0 0 0 0 0 -4.4756 2.0506 1.1554 N 0 0 0 0 0 0 -5.8276 2.1737 1.5786 C 0 0 0 0 0 0 -6.1477 2.7072 2.8476 C 0 0 0 0 0 0 -7.4850 2.7606 3.2813 C 0 0 0 0 0 0 -8.5140 2.2625 2.4587 C 0 0 0 0 0 0 -8.1980 1.7118 1.2007 C 0 0 0 0 0 0 -6.8594 1.6579 0.7580 C 0 0 0 0 0 0 -6.5508 1.0644 -0.6055 C 0 0 0 0 0 0 -9.9550 2.3267 2.9209 C 0 0 0 0 0 0 2.8150 -1.6715 -1.5507 H 0 0 0 0 0 0 3.6710 -1.1985 -0.0777 H 0 0 0 0 0 0 2.3639 -2.3871 -0.0033 H 0 0 0 0 0 0 0.9480 -1.1491 1.5991 H 0 0 0 0 0 0 -0.6379 0.6947 1.9818 H 0 0 0 0 0 0 2.2731 0.7230 -2.0438 H 0 0 0 0 0 0 1.0731 3.8216 -1.5883 H 0 0 0 0 0 0 1.2737 2.6534 -2.8903 H 0 0 0 0 0 0 -0.3434 3.0861 -2.3507 H 0 0 0 0 0 0 -2.3711 1.3978 0.6726 H 0 0 0 0 0 0 -4.2521 1.1390 0.7947 H 0 0 0 0 0 0 -5.3688 3.0871 3.4930 H 0 0 0 0 0 0 -7.7139 3.1872 4.2471 H 0 0 0 0 0 0 -8.9904 1.3329 0.5715 H 0 0 0 0 0 0 -5.9790 0.1426 -0.5011 H 0 0 0 0 0 0 -7.4643 0.8345 -1.1544 H 0 0 0 0 0 0 -5.9737 1.7700 -1.2045 H 0 0 0 0 0 0 -10.4165 3.2542 2.5811 H 0 0 0 0 0 0 -10.5298 1.4901 2.5229 H 0 0 0 0 0 0 -10.0181 2.2904 4.0089 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 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 18 22 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00570448 > 19.5953 > 0.000103078 > 1 > ZINC00570448-354 $$$$ ZINC00570451 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.8980 -1.3411 -0.0187 C 0 0 0 0 0 0 1.9368 -0.2920 0.5010 C 0 0 0 0 0 0 0.7559 -0.6772 1.1613 C 0 0 0 0 0 0 -0.1308 0.3027 1.6440 C 0 0 0 0 0 0 0.1420 1.6809 1.4690 C 0 0 0 0 0 0 1.3417 2.0672 0.8077 C 0 0 0 0 0 0 2.2248 1.0753 0.3280 C 0 0 0 0 0 0 1.7122 3.5274 0.5855 C 0 0 0 0 0 0 -0.8380 2.6913 2.0059 C 0 0 0 0 0 0 -0.4435 3.6442 2.6755 O 0 0 0 0 0 0 -2.1062 2.4250 1.6271 N 0 0 0 0 0 0 -3.2907 3.0483 1.8829 C 0 0 0 0 0 0 -3.5644 4.3832 2.8621 S 0 0 0 0 0 0 -4.2561 2.3511 1.2208 N 0 0 0 0 0 0 -5.6562 2.5784 1.1228 C 0 0 0 0 0 0 -6.2172 3.8478 0.8503 C 0 0 0 0 0 0 -7.6101 3.9935 0.7203 C 0 0 0 0 0 0 -8.4465 2.8692 0.8385 C 0 0 0 0 0 0 -7.8905 1.5973 1.0740 C 0 0 0 0 0 0 -6.4880 1.4390 1.2075 C 0 0 0 0 0 0 -5.8659 0.2220 1.4093 O 0 0 0 0 0 0 -6.6840 -0.9202 1.6186 C 0 0 0 0 0 0 2.7003 -1.5446 -1.0713 H 0 0 0 0 0 0 3.9298 -1.0018 0.0780 H 0 0 0 0 0 0 2.7993 -2.2742 0.5367 H 0 0 0 0 0 0 0.5310 -1.7241 1.3092 H 0 0 0 0 0 0 -1.0184 -0.0164 2.1717 H 0 0 0 0 0 0 3.1361 1.3648 -0.1762 H 0 0 0 0 0 0 1.9649 4.0032 1.5340 H 0 0 0 0 0 0 2.5741 3.6265 -0.0747 H 0 0 0 0 0 0 0.8871 4.0785 0.1333 H 0 0 0 0 0 0 -2.1422 1.6221 1.0263 H 0 0 0 0 0 0 -4.0082 1.4360 0.8814 H 0 0 0 0 0 0 -5.5871 4.7184 0.7414 H 0 0 0 0 0 0 -8.0336 4.9689 0.5282 H 0 0 0 0 0 0 -9.5166 2.9814 0.7390 H 0 0 0 0 0 0 -8.5642 0.7575 1.1418 H 0 0 0 0 0 0 -7.2835 -1.1481 0.7363 H 0 0 0 0 0 0 -6.0511 -1.7849 1.8181 H 0 0 0 0 0 0 -7.3414 -0.7884 2.4792 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 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 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00570451 > 20.5446 > 0.000104833 > 1 > ZINC00570451-355 $$$$ ZINC00570453 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.1000 7.2368 -0.0761 C 0 0 0 0 0 0 -0.6229 5.8173 -0.1543 C 0 0 0 0 0 0 -0.2985 4.8866 0.8495 C 0 0 0 0 0 0 -0.7948 3.5723 0.7757 C 0 0 0 0 0 0 -1.6175 3.1642 -0.3019 C 0 0 0 0 0 0 -1.9544 4.1120 -1.3089 C 0 0 0 0 0 0 -1.4512 5.4286 -1.2245 C 0 0 0 0 0 0 -2.8421 3.7569 -2.4940 C 0 0 0 0 0 0 -2.1237 1.7458 -0.3350 C 0 0 0 0 0 0 -3.3114 1.5142 -0.5525 O 0 0 0 0 0 0 -1.1340 0.8462 -0.1508 N 0 0 0 0 0 0 -1.1352 -0.5142 -0.0735 C 0 0 0 0 0 0 -2.4495 -1.5552 -0.1319 S 0 0 0 0 0 0 0.1624 -0.9130 0.0474 N 0 0 0 0 0 0 0.6776 -2.2205 0.2657 C 0 0 0 0 0 0 0.2701 -2.9874 1.3813 C 0 0 0 0 0 0 0.8352 -4.2550 1.6236 C 0 0 0 0 0 0 1.8315 -4.7510 0.7605 C 0 0 0 0 0 0 2.2580 -3.9832 -0.3392 C 0 0 0 0 0 0 1.6906 -2.7161 -0.5901 C 0 0 0 0 0 0 2.1646 -1.9130 -1.7888 C 0 0 0 0 0 0 0.3724 -5.0764 2.8092 C 0 0 0 0 0 0 0.0918 7.6351 -1.0729 H 0 0 0 0 0 0 -0.8308 7.8794 0.4155 H 0 0 0 0 0 0 0.8318 7.2818 0.4883 H 0 0 0 0 0 0 0.3215 5.1805 1.6847 H 0 0 0 0 0 0 -0.5537 2.8821 1.5719 H 0 0 0 0 0 0 -1.7063 6.1520 -1.9862 H 0 0 0 0 0 0 -3.8689 3.5944 -2.1635 H 0 0 0 0 0 0 -2.8562 4.5540 -3.2377 H 0 0 0 0 0 0 -2.4932 2.8509 -2.9903 H 0 0 0 0 0 0 -0.2467 1.3028 -0.0473 H 0 0 0 0 0 0 0.8759 -0.2296 -0.1390 H 0 0 0 0 0 0 -0.4870 -2.6057 2.0515 H 0 0 0 0 0 0 2.2724 -5.7217 0.9371 H 0 0 0 0 0 0 3.0233 -4.3779 -0.9915 H 0 0 0 0 0 0 2.6828 -1.0109 -1.4645 H 0 0 0 0 0 0 2.8503 -2.4918 -2.4081 H 0 0 0 0 0 0 1.3170 -1.6265 -2.4126 H 0 0 0 0 0 0 0.9152 -4.7820 3.7075 H 0 0 0 0 0 0 -0.6936 -4.9292 2.9868 H 0 0 0 0 0 0 0.5391 -6.1403 2.6385 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00570453 > 21.262 > 6.07658e-05 > 1 > ZINC00570453-356 $$$$ ZINC00570454 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -10.1569 6.2389 -1.6630 C 0 0 0 0 0 0 -9.1368 5.3668 -0.9605 C 0 0 0 0 0 0 -7.8764 5.8875 -0.6151 C 0 0 0 0 0 0 -6.9352 5.0726 0.0402 C 0 0 0 0 0 0 -7.2329 3.7245 0.3542 C 0 0 0 0 0 0 -8.5121 3.2033 0.0108 C 0 0 0 0 0 0 -9.4492 4.0303 -0.6461 C 0 0 0 0 0 0 -8.9136 1.7674 0.3202 C 0 0 0 0 0 0 -6.1916 2.8934 1.0573 C 0 0 0 0 0 0 -6.4934 2.2217 2.0419 O 0 0 0 0 0 0 -4.9868 2.9650 0.4521 N 0 0 0 0 0 0 -3.7761 2.4161 0.7527 C 0 0 0 0 0 0 -3.3705 1.4612 2.0714 S 0 0 0 0 0 0 -2.9148 2.7674 -0.2440 N 0 0 0 0 0 0 -1.5133 2.5478 -0.3357 C 0 0 0 0 0 0 -0.9973 2.0186 -1.5351 C 0 0 0 0 0 0 0.3900 1.8421 -1.6926 C 0 0 0 0 0 0 1.2791 2.2075 -0.6606 C 0 0 0 0 0 0 0.7693 2.7614 0.5376 C 0 0 0 0 0 0 -0.6221 2.9383 0.6889 C 0 0 0 0 0 0 1.6966 3.1668 1.6694 C 0 0 0 0 0 0 2.7705 1.9991 -0.8529 C 0 0 0 0 0 0 -10.1050 6.0858 -2.7411 H 0 0 0 0 0 0 -11.1667 5.9975 -1.3297 H 0 0 0 0 0 0 -9.9800 7.2949 -1.4565 H 0 0 0 0 0 0 -7.6311 6.9156 -0.8414 H 0 0 0 0 0 0 -5.9838 5.5024 0.3202 H 0 0 0 0 0 0 -10.4214 3.6379 -0.9097 H 0 0 0 0 0 0 -9.0367 1.6313 1.3955 H 0 0 0 0 0 0 -9.8575 1.5032 -0.1570 H 0 0 0 0 0 0 -8.1594 1.0629 -0.0314 H 0 0 0 0 0 0 -5.0282 3.5467 -0.3642 H 0 0 0 0 0 0 -3.3148 3.1555 -1.0814 H 0 0 0 0 0 0 -1.6595 1.7306 -2.3381 H 0 0 0 0 0 0 0.7675 1.4206 -2.6128 H 0 0 0 0 0 0 -1.0092 3.3691 1.6012 H 0 0 0 0 0 0 2.3923 3.9375 1.3376 H 0 0 0 0 0 0 1.1392 3.5615 2.5193 H 0 0 0 0 0 0 2.2690 2.3073 2.0191 H 0 0 0 0 0 0 3.3023 2.9474 -0.7751 H 0 0 0 0 0 0 3.1603 1.3189 -0.0953 H 0 0 0 0 0 0 2.9911 1.5710 -1.8309 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 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 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00570454 > 21.9453 > 8.32771e-05 > 1 > ZINC00570454-357 $$$$ ZINC00570455 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.7264 1.3625 -1.5034 C 0 0 0 0 0 0 -0.9571 1.9953 -0.3621 C 0 0 0 0 0 0 -0.7991 1.3070 0.8579 C 0 0 0 0 0 0 -0.0808 1.9004 1.9134 C 0 0 0 0 0 0 0.4878 3.1785 1.7512 C 0 0 0 0 0 0 0.3560 3.8636 0.5255 C 0 0 0 0 0 0 -0.3875 3.2748 -0.5233 C 0 0 0 0 0 0 0.8946 5.1753 0.4252 N 0 0 0 0 0 0 1.6918 5.7039 -0.5464 C 0 0 0 0 0 0 2.3667 4.8267 -1.8074 S 0 0 0 0 0 0 1.8313 7.0323 -0.2763 N 0 0 0 0 0 0 2.5477 8.0095 -0.8722 C 0 0 0 0 0 0 3.3348 7.8919 -1.8093 O 0 0 0 0 0 0 2.3372 9.3500 -0.2180 C 0 0 0 0 0 0 1.0143 9.8000 0.0101 C 0 0 0 0 0 0 0.7683 11.0451 0.6171 C 0 0 0 0 0 0 1.8455 11.8653 0.9994 C 0 0 0 0 0 0 3.1660 11.4340 0.7702 C 0 0 0 0 0 0 3.4246 10.1860 0.1624 C 0 0 0 0 0 0 4.8760 9.7799 -0.0551 C 0 0 0 0 0 0 1.5887 13.2089 1.6502 C 0 0 0 0 0 0 -2.3889 0.5741 -1.1454 H 0 0 0 0 0 0 -2.3350 2.1069 -2.0176 H 0 0 0 0 0 0 -1.0342 0.9280 -2.2252 H 0 0 0 0 0 0 -1.2266 0.3231 0.9893 H 0 0 0 0 0 0 0.0363 1.3721 2.8483 H 0 0 0 0 0 0 1.0371 3.6190 2.5702 H 0 0 0 0 0 0 -0.5150 3.8001 -1.4592 H 0 0 0 0 0 0 0.7254 5.7417 1.2391 H 0 0 0 0 0 0 1.3112 7.3918 0.5027 H 0 0 0 0 0 0 0.1709 9.1993 -0.3000 H 0 0 0 0 0 0 -0.2493 11.3723 0.7779 H 0 0 0 0 0 0 3.9891 12.0713 1.0617 H 0 0 0 0 0 0 5.1159 9.7849 -1.1193 H 0 0 0 0 0 0 5.5630 10.4651 0.4421 H 0 0 0 0 0 0 5.0685 8.7805 0.3361 H 0 0 0 0 0 0 1.6333 13.1166 2.7355 H 0 0 0 0 0 0 2.3352 13.9393 1.3363 H 0 0 0 0 0 0 0.6065 13.5964 1.3779 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 8 1 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 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 21 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00570455 > 25.013 > 7.77651e-05 > 1 > ZINC00570455-358 $$$$ ZINC00570468 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -10.6378 0.3786 0.8703 C 0 0 0 0 0 0 -9.5175 1.3929 0.7658 C 0 0 0 0 0 0 -8.2435 1.0983 1.2849 C 0 0 0 0 0 0 -7.2088 2.0465 1.1871 C 0 0 0 0 0 0 -7.4257 3.2991 0.5638 C 0 0 0 0 0 0 -8.7181 3.5971 0.0473 C 0 0 0 0 0 0 -9.7494 2.6384 0.1515 C 0 0 0 0 0 0 -9.0356 4.9235 -0.6299 C 0 0 0 0 0 0 -6.2857 4.2806 0.4849 C 0 0 0 0 0 0 -6.4521 5.4541 0.8119 O 0 0 0 0 0 0 -5.1603 3.7182 -0.0042 N 0 0 0 0 0 0 -3.9119 4.2163 -0.2265 C 0 0 0 0 0 0 -3.3274 5.7537 0.1027 S 0 0 0 0 0 0 -3.1644 3.2212 -0.7791 N 0 0 0 0 0 0 -1.8006 3.2877 -1.1695 C 0 0 0 0 0 0 -0.7830 2.9267 -0.2524 C 0 0 0 0 0 0 0.5650 2.9414 -0.6653 C 0 0 0 0 0 0 0.9032 3.2976 -1.9850 C 0 0 0 0 0 0 -0.1113 3.6418 -2.8989 C 0 0 0 0 0 0 -1.4639 3.6323 -2.5015 C 0 0 0 0 0 0 -2.5363 4.0108 -3.5084 C 0 0 0 0 0 0 2.3548 3.3220 -2.4169 C 0 0 0 0 0 0 -1.1166 2.5382 1.1776 C 0 0 0 0 0 0 -10.4731 -0.3046 1.7041 H 0 0 0 0 0 0 -11.5954 0.8754 1.0291 H 0 0 0 0 0 0 -10.7024 -0.2072 -0.0468 H 0 0 0 0 0 0 -8.0587 0.1497 1.7688 H 0 0 0 0 0 0 -6.2462 1.8090 1.6174 H 0 0 0 0 0 0 -10.7320 2.8604 -0.2407 H 0 0 0 0 0 0 -8.3039 5.1557 -1.4042 H 0 0 0 0 0 0 -10.0186 4.9080 -1.1010 H 0 0 0 0 0 0 -9.0315 5.7332 0.1011 H 0 0 0 0 0 0 -5.3125 2.7568 -0.2463 H 0 0 0 0 0 0 -3.5996 2.3338 -0.9633 H 0 0 0 0 0 0 1.3462 2.6829 0.0348 H 0 0 0 0 0 0 0.1520 3.9199 -3.9091 H 0 0 0 0 0 0 -3.2697 3.2113 -3.6087 H 0 0 0 0 0 0 -3.0509 4.9162 -3.1848 H 0 0 0 0 0 0 -2.1100 4.2027 -4.4931 H 0 0 0 0 0 0 2.9393 2.5874 -1.8624 H 0 0 0 0 0 0 2.4498 3.0950 -3.4790 H 0 0 0 0 0 0 2.7822 4.3086 -2.2365 H 0 0 0 0 0 0 -1.5539 3.3873 1.7039 H 0 0 0 0 0 0 -1.8284 1.7134 1.1967 H 0 0 0 0 0 0 -0.2267 2.2277 1.7251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC00570468 > 16.5491 > 7.55428e-05 > 1 > ZINC00570468-359 $$$$ ZINC00570471 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.4883 13.2019 1.5885 C 0 0 0 0 0 0 1.7942 11.8578 0.9602 C 0 0 0 0 0 0 0.7474 11.0072 0.5606 C 0 0 0 0 0 0 1.0389 9.7620 -0.0256 C 0 0 0 0 0 0 2.3777 9.3423 -0.2152 C 0 0 0 0 0 0 3.4344 10.2090 0.1824 C 0 0 0 0 0 0 3.1302 11.4567 0.7692 C 0 0 0 0 0 0 4.9003 9.8366 0.0054 C 0 0 0 0 0 0 2.6373 8.0001 -0.8482 C 0 0 0 0 0 0 3.4495 7.8913 -1.7647 O 0 0 0 0 0 0 1.9294 7.0124 -0.2598 N 0 0 0 0 0 0 1.8248 5.6794 -0.5230 C 0 0 0 0 0 0 2.5359 4.8075 -1.7670 S 0 0 0 0 0 0 1.0266 5.1359 0.4389 N 0 0 0 0 0 0 0.5237 3.8092 0.5255 C 0 0 0 0 0 0 0.7292 3.0881 1.7184 C 0 0 0 0 0 0 0.1960 1.7934 1.8588 C 0 0 0 0 0 0 -0.5604 1.2203 0.8181 C 0 0 0 0 0 0 -0.7962 1.9433 -0.3776 C 0 0 0 0 0 0 -0.2554 3.2385 -0.5068 C 0 0 0 0 0 0 -1.5364 1.4672 -1.4377 O 0 0 0 0 0 0 -2.0082 0.1294 -1.3790 C 0 0 0 0 0 0 1.5076 13.1228 2.6756 H 0 0 0 0 0 0 2.2245 13.9469 1.2849 H 0 0 0 0 0 0 0.5043 13.5620 1.2870 H 0 0 0 0 0 0 -0.2817 11.3110 0.6918 H 0 0 0 0 0 0 0.2185 9.1374 -0.3500 H 0 0 0 0 0 0 3.9299 12.1174 1.0735 H 0 0 0 0 0 0 5.1662 9.8353 -1.0526 H 0 0 0 0 0 0 5.5577 10.5443 0.5108 H 0 0 0 0 0 0 5.1076 8.8469 0.4132 H 0 0 0 0 0 0 1.3837 7.3665 0.5040 H 0 0 0 0 0 0 0.8279 5.6999 1.2481 H 0 0 0 0 0 0 1.3078 3.5136 2.5255 H 0 0 0 0 0 0 0.3674 1.2360 2.7681 H 0 0 0 0 0 0 -0.9535 0.2258 0.9634 H 0 0 0 0 0 0 -0.4389 3.7909 -1.4171 H 0 0 0 0 0 0 -2.7149 -0.0079 -0.5596 H 0 0 0 0 0 0 -2.5290 -0.1088 -2.3063 H 0 0 0 0 0 0 -1.1860 -0.5794 -1.2715 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 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 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00570471 > 29.1268 > 6.02111e-05 > 1 > ZINC00570471-360 $$$$ ZINC00570474 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.9213 -9.9927 -1.7239 C 0 0 0 0 0 0 3.2256 -8.6635 -1.0641 C 0 0 0 0 0 0 2.1788 -7.8443 -0.6034 C 0 0 0 0 0 0 2.4691 -6.6127 0.0114 C 0 0 0 0 0 0 3.8064 -6.1752 0.1693 C 0 0 0 0 0 0 4.8634 -7.0103 -0.2902 C 0 0 0 0 0 0 4.5605 -8.2447 -0.9052 C 0 0 0 0 0 0 6.3279 -6.6173 -0.1509 C 0 0 0 0 0 0 4.0651 -4.8488 0.8348 C 0 0 0 0 0 0 4.9034 -4.7550 1.7292 O 0 0 0 0 0 0 3.3216 -3.8558 0.3013 N 0 0 0 0 0 0 3.2098 -2.5315 0.6032 C 0 0 0 0 0 0 3.9726 -1.6808 1.8318 S 0 0 0 0 0 0 2.3558 -1.9796 -0.3052 N 0 0 0 0 0 0 1.8280 -0.6604 -0.3515 C 0 0 0 0 0 0 1.8752 0.0361 -1.5755 C 0 0 0 0 0 0 1.3114 1.3218 -1.6810 C 0 0 0 0 0 0 0.6800 1.9278 -0.5774 C 0 0 0 0 0 0 0.6114 1.2154 0.6452 C 0 0 0 0 0 0 1.1719 -0.0719 0.7526 C 0 0 0 0 0 0 0.1592 3.1877 -0.7721 O 0 0 0 0 0 0 -0.4194 3.8516 0.3420 C 0 0 0 0 0 0 2.9030 -9.8798 -2.8081 H 0 0 0 0 0 0 3.6795 -10.7336 -1.4682 H 0 0 0 0 0 0 1.9540 -10.3792 -1.4018 H 0 0 0 0 0 0 1.1512 -8.1623 -0.7100 H 0 0 0 0 0 0 1.6498 -6.0131 0.3821 H 0 0 0 0 0 0 5.3603 -8.8813 -1.2568 H 0 0 0 0 0 0 6.6296 -6.6429 0.8971 H 0 0 0 0 0 0 6.9797 -7.2976 -0.6995 H 0 0 0 0 0 0 6.5045 -5.6122 -0.5350 H 0 0 0 0 0 0 2.7534 -4.1978 -0.4515 H 0 0 0 0 0 0 2.1292 -2.5318 -1.1153 H 0 0 0 0 0 0 2.3544 -0.4004 -2.4393 H 0 0 0 0 0 0 1.3644 1.8549 -2.6189 H 0 0 0 0 0 0 0.1327 1.6321 1.5177 H 0 0 0 0 0 0 1.1007 -0.5999 1.6927 H 0 0 0 0 0 0 -1.2918 3.3147 0.7166 H 0 0 0 0 0 0 0.3024 3.9783 1.1502 H 0 0 0 0 0 0 -0.7499 4.8445 0.0373 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 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 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00570474 > 23.2899 > 0.000160169 > 1 > ZINC00570474-361 $$$$ ZINC00572054 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 9.7603 -5.9245 1.4773 C 0 0 0 0 0 0 8.4401 -5.5385 0.8427 C 0 0 0 0 0 0 8.2079 -4.2105 0.4407 C 0 0 0 0 0 0 6.9807 -3.8601 -0.1513 C 0 0 0 0 0 0 5.9636 -4.8259 -0.3444 C 0 0 0 0 0 0 6.2050 -6.1703 0.0556 C 0 0 0 0 0 0 7.4406 -6.5109 0.6482 C 0 0 0 0 0 0 5.1674 -7.2701 -0.1248 C 0 0 0 0 0 0 4.6674 -4.4006 -0.9833 C 0 0 0 0 0 0 4.1820 -5.0573 -1.9023 O 0 0 0 0 0 0 4.1458 -3.3013 -0.3979 N 0 0 0 0 0 0 3.0315 -2.5635 -0.6647 C 0 0 0 0 0 0 1.9244 -2.7677 -1.9082 S 0 0 0 0 0 0 2.9434 -1.5978 0.2933 N 0 0 0 0 0 0 2.0259 -0.5152 0.3793 C 0 0 0 0 0 0 1.3135 -0.3330 1.5825 C 0 0 0 0 0 0 0.4400 0.7615 1.7294 C 0 0 0 0 0 0 0.2863 1.6939 0.6864 C 0 0 0 0 0 0 1.0026 1.5175 -0.5262 C 0 0 0 0 0 0 1.8823 0.4271 -0.6650 C 0 0 0 0 0 0 0.8657 2.4022 -1.5715 O 0 0 0 0 0 0 -0.2922 3.2251 -1.4925 C 0 0 0 0 0 0 -0.4025 3.8128 -0.0769 C 0 0 0 0 0 0 -0.5644 2.7602 0.8680 O 0 0 0 0 0 0 9.6769 -5.9021 2.5640 H 0 0 0 0 0 0 10.0547 -6.9303 1.1757 H 0 0 0 0 0 0 10.5550 -5.2400 1.1790 H 0 0 0 0 0 0 8.9734 -3.4592 0.5746 H 0 0 0 0 0 0 6.8356 -2.8398 -0.4773 H 0 0 0 0 0 0 7.6275 -7.5307 0.9544 H 0 0 0 0 0 0 5.0412 -7.5026 -1.1831 H 0 0 0 0 0 0 5.4639 -8.1884 0.3826 H 0 0 0 0 0 0 4.2001 -6.9695 0.2789 H 0 0 0 0 0 0 4.7183 -2.9958 0.3673 H 0 0 0 0 0 0 3.5329 -1.6965 1.1029 H 0 0 0 0 0 0 1.4202 -1.0349 2.3965 H 0 0 0 0 0 0 -0.1112 0.8942 2.6485 H 0 0 0 0 0 0 2.4326 0.3117 -1.5874 H 0 0 0 0 0 0 -0.2102 4.0227 -2.2310 H 0 0 0 0 0 0 -1.1801 2.6422 -1.7422 H 0 0 0 0 0 0 0.4847 4.3978 0.1695 H 0 0 0 0 0 0 -1.2601 4.4822 -0.0094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00572054 > 31.6474 > 0.00010668 > 1 > ZINC00572054-362 $$$$ ZINC00572855 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 6.3346 2.1332 -4.6915 C 0 0 0 0 0 0 7.6606 2.4023 -4.0349 C 0 0 0 0 0 0 8.8682 2.3689 -4.7023 C 0 0 0 0 0 0 10.2493 2.7190 -3.7017 S 0 0 0 0 0 0 9.2253 2.9315 -2.2984 C 0 0 0 0 0 0 7.8510 2.7307 -2.6248 C 0 0 0 0 0 0 6.9911 2.8963 -1.5080 C 0 0 0 0 0 0 7.4747 3.2097 -0.2898 N 0 0 0 0 0 0 8.7867 3.3620 -0.1458 C 0 0 0 0 0 0 9.7307 3.2487 -1.0730 N 0 0 0 0 0 0 9.2648 3.7208 1.2439 C 0 0 0 0 0 0 5.2371 2.7112 -1.6083 S 0 0 0 0 0 0 4.6102 3.0158 0.0762 C 0 0 0 0 0 0 3.1196 2.8898 0.1464 C 0 0 0 0 0 0 2.3765 2.5983 -0.9379 N 0 0 0 0 0 0 2.7764 2.4484 -1.8510 H 0 0 0 0 0 0 1.0556 2.5565 -0.5341 C 0 0 0 0 0 0 -0.1641 2.3081 -1.1873 C 0 0 0 0 0 0 -1.3577 2.3489 -0.4383 C 0 0 0 0 0 0 -1.3185 2.6351 0.9435 C 0 0 0 0 0 0 -0.0866 2.8828 1.5878 C 0 0 0 0 0 0 1.1203 2.8476 0.8600 C 0 0 0 0 0 0 2.4266 3.0547 1.2718 N 0 0 0 0 0 0 9.0853 2.0705 -6.1506 C 0 0 0 0 0 0 5.6721 2.9952 -4.6084 H 0 0 0 0 0 0 6.4294 1.9069 -5.7531 H 0 0 0 0 0 0 5.8320 1.2831 -4.2294 H 0 0 0 0 0 0 9.3626 4.8021 1.3364 H 0 0 0 0 0 0 8.5642 3.3722 2.0032 H 0 0 0 0 0 0 10.2358 3.2689 1.4482 H 0 0 0 0 0 0 4.8986 4.0166 0.3991 H 0 0 0 0 0 0 5.0609 2.3044 0.7688 H 0 0 0 0 0 0 -0.1892 2.0898 -2.2436 H 0 0 0 0 0 0 -2.3071 2.1607 -0.9217 H 0 0 0 0 0 0 -2.2373 2.6651 1.5130 H 0 0 0 0 0 0 -0.0497 3.1021 2.6431 H 0 0 0 0 0 0 8.5603 2.7908 -6.7782 H 0 0 0 0 0 0 10.1432 2.1130 -6.4112 H 0 0 0 0 0 0 8.7226 1.0731 -6.4000 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 24 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 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 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00572855 > -54.318 > 0.000127411 > 1 > ZINC00572855-363 $$$$ ZINC00572855 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 6.3307 3.3729 -4.7689 C 0 0 0 0 0 0 7.6650 3.2260 -4.0911 C 0 0 0 0 0 0 8.8732 3.3359 -4.7499 C 0 0 0 0 0 0 10.2684 3.1230 -3.7301 S 0 0 0 0 0 0 9.2509 2.8688 -2.3302 C 0 0 0 0 0 0 7.8683 2.9522 -2.6715 C 0 0 0 0 0 0 7.0161 2.7509 -1.5562 C 0 0 0 0 0 0 7.5034 2.5087 -0.3229 N 0 0 0 0 0 0 8.8252 2.4597 -0.1679 C 0 0 0 0 0 0 9.7628 2.6255 -1.0913 N 0 0 0 0 0 0 9.3283 2.1914 1.2336 C 0 0 0 0 0 0 5.2506 2.7962 -1.6648 S 0 0 0 0 0 0 4.6555 2.4893 0.0246 C 0 0 0 0 0 0 3.1605 2.5050 0.0644 C 0 0 0 0 0 0 2.3796 2.3162 1.1666 N 0 0 0 0 0 0 2.7421 2.1415 2.0961 H 0 0 0 0 0 0 1.0350 2.4019 0.8089 C 0 0 0 0 0 0 -0.1290 2.2826 1.5622 C 0 0 0 0 0 0 -1.3495 2.4279 0.8667 C 0 0 0 0 0 0 -1.3806 2.6811 -0.5212 C 0 0 0 0 0 0 -0.1924 2.8002 -1.2748 C 0 0 0 0 0 0 1.0032 2.6550 -0.5781 C 0 0 0 0 0 0 9.0833 3.6109 -6.2044 C 0 0 0 0 0 0 5.7597 4.1967 -4.3405 H 0 0 0 0 0 0 6.4234 3.5745 -5.8361 H 0 0 0 0 0 0 5.7363 2.4645 -4.6699 H 0 0 0 0 0 0 10.1540 1.4792 1.2129 H 0 0 0 0 0 0 9.6883 3.1163 1.6843 H 0 0 0 0 0 0 8.5443 1.7801 1.8694 H 0 0 0 0 0 0 5.0511 3.2555 0.6930 H 0 0 0 0 0 0 5.0243 1.5219 0.3687 H 0 0 0 0 0 0 -0.1248 2.0888 2.6264 H 0 0 0 0 0 0 -2.2853 2.3438 1.4072 H 0 0 0 0 0 0 -2.3391 2.7860 -1.0163 H 0 0 0 0 0 0 -0.2327 2.9944 -2.3382 H 0 0 0 0 0 0 8.6477 4.5697 -6.4864 H 0 0 0 0 0 0 10.1445 3.6449 -6.4536 H 0 0 0 0 0 0 8.6255 2.8345 -6.8177 H 0 0 0 0 0 0 2.3290 2.7109 -0.9966 N 0 3 0 0 0 0 2.6759 2.8768 -1.9354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 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 14 39 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 39 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC00572855 > -24.1795 > 0.00011645 > 1 > ZINC00572855-364 $$$$ ZINC00574102 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 6.9513 -5.9142 10.3536 C 0 0 0 0 0 0 6.5014 -4.8207 9.4500 C 0 0 0 0 0 0 5.6172 -5.0008 8.4685 N 0 0 0 0 0 0 5.3354 -3.8363 7.7397 C 0 0 0 0 0 0 6.0497 -2.7603 8.2146 C 0 0 0 0 0 0 7.0753 -3.1673 9.5629 S 0 0 0 0 0 0 4.3754 -3.8755 6.6237 C 0 0 0 0 0 0 3.8214 -5.0998 6.1845 C 0 0 0 0 0 0 2.9051 -5.1347 5.1157 C 0 0 0 0 0 0 2.5220 -3.9419 4.4699 C 0 0 0 0 0 0 3.0764 -2.7186 4.8933 C 0 0 0 0 0 0 3.9925 -2.6863 5.9631 C 0 0 0 0 0 0 1.6576 -3.9547 3.4420 N 0 0 0 0 0 0 0.4097 -4.5217 3.2482 C 0 0 0 0 0 0 -0.3131 -4.2929 2.1527 N 0 0 0 0 0 0 -1.5400 -4.9586 2.1935 C 0 0 0 0 0 0 -1.7428 -5.6856 3.3371 C 0 0 0 0 0 0 -0.3928 -5.5586 4.4304 S 0 0 0 0 0 0 -2.9705 -6.4828 3.6267 C 0 0 0 0 0 0 -4.1312 -6.0879 2.6896 C 0 0 0 0 0 0 -3.6634 -5.9007 1.2274 C 0 0 0 0 0 0 -2.5438 -4.8441 1.0862 C 0 0 0 0 0 0 7.6776 -5.5374 11.0734 H 0 0 0 0 0 0 6.0985 -6.3231 10.8952 H 0 0 0 0 0 0 7.4138 -6.7109 9.7711 H 0 0 0 0 0 0 6.0389 -1.7456 7.8511 H 0 0 0 0 0 0 4.1006 -6.0257 6.6655 H 0 0 0 0 0 0 2.5063 -6.0851 4.7932 H 0 0 0 0 0 0 2.7971 -1.7942 4.4093 H 0 0 0 0 0 0 4.3944 -1.7346 6.2727 H 0 0 0 0 0 0 1.8318 -3.2493 2.7440 H 0 0 0 0 0 0 -2.7406 -7.5407 3.4954 H 0 0 0 0 0 0 -3.2677 -6.3573 4.6685 H 0 0 0 0 0 0 -4.5599 -5.1463 3.0358 H 0 0 0 0 0 0 -4.9305 -6.8274 2.7499 H 0 0 0 0 0 0 -4.5030 -5.6454 0.5805 H 0 0 0 0 0 0 -3.2832 -6.8585 0.8697 H 0 0 0 0 0 0 -2.0591 -4.9404 0.1142 H 0 0 0 0 0 0 -2.9860 -3.8478 1.1088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00574102 > -15.6598 > 0.000191839 > 1 > ZINC00574102-365 $$$$ ZINC00578993 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.4386 2.4109 0.8084 C 0 0 0 0 0 0 2.2455 1.5485 0.4516 C 0 0 0 0 0 0 2.4397 0.2325 -0.0134 C 0 0 0 0 0 0 1.3313 -0.5771 -0.3316 C 0 0 0 0 0 0 0.0260 -0.0618 -0.1969 C 0 0 0 0 0 0 -0.1809 1.2621 0.2471 C 0 0 0 0 0 0 0.9382 2.0599 0.5844 C 0 0 0 0 0 0 -1.5806 1.7880 0.3910 C 0 0 0 0 0 0 -2.5028 1.0338 0.6960 O 0 0 0 0 0 0 -1.7180 3.0860 0.0841 N 0 0 0 0 0 0 -2.8772 3.8880 0.1420 C 0 0 0 0 0 0 -2.7395 5.1674 -0.2194 N 0 0 0 0 0 0 -3.9675 5.8211 -0.1048 C 0 0 0 0 0 0 -4.2324 7.1813 -0.3985 C 0 0 0 0 0 0 -5.5282 7.7151 -0.2357 C 0 0 0 0 0 0 -6.5835 6.9027 0.2247 C 0 0 0 0 0 0 -6.3447 5.5472 0.5210 C 0 0 0 0 0 0 -5.0525 5.0178 0.3578 C 0 0 0 0 0 0 -4.4939 3.3746 0.6563 S 0 0 0 0 0 0 -7.9722 7.4851 0.3932 C 0 0 0 0 0 0 -3.1074 8.0707 -0.8946 C 0 0 0 0 0 0 1.5400 -1.9956 -0.8193 C 0 0 0 0 0 0 3.7577 2.9892 -0.0589 H 0 0 0 0 0 0 3.1924 3.1036 1.6136 H 0 0 0 0 0 0 4.2773 1.7976 1.1396 H 0 0 0 0 0 0 3.4409 -0.1606 -0.1187 H 0 0 0 0 0 0 -0.8276 -0.6811 -0.4369 H 0 0 0 0 0 0 0.8016 3.0643 0.9586 H 0 0 0 0 0 0 -0.8817 3.5522 -0.2230 H 0 0 0 0 0 0 -5.7149 8.7546 -0.4659 H 0 0 0 0 0 0 -7.1403 4.9061 0.8718 H 0 0 0 0 0 0 -8.5389 7.3829 -0.5328 H 0 0 0 0 0 0 -8.5178 6.9749 1.1877 H 0 0 0 0 0 0 -7.9232 8.5440 0.6494 H 0 0 0 0 0 0 -2.6935 7.6704 -1.8207 H 0 0 0 0 0 0 -3.4481 9.0885 -1.0846 H 0 0 0 0 0 0 -2.3069 8.1105 -0.1551 H 0 0 0 0 0 0 1.6293 -2.0105 -1.9057 H 0 0 0 0 0 0 2.4470 -2.4249 -0.3928 H 0 0 0 0 0 0 0.7017 -2.6321 -0.5343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00578993 > -6.04276 > 0.000108661 > 1 > ZINC00578993-366 $$$$ ZINC00583194 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 4.8135 2.9749 0.1988 C 0 0 0 0 0 0 3.3582 2.6468 0.1181 C 0 0 0 0 0 0 2.7439 1.4238 -0.0284 C 0 0 0 0 0 0 1.3219 1.6832 -0.0509 C 0 0 0 0 0 0 0.1547 0.8934 -0.1937 C 0 0 0 0 0 0 -1.1403 1.4493 -0.1674 C 0 0 0 0 0 0 -1.2882 2.8478 0.0013 C 0 0 0 0 0 0 -0.1518 3.6662 0.1339 C 0 0 0 0 0 0 1.1273 3.0858 0.1041 C 0 0 0 0 0 0 2.3878 3.6320 0.2000 N 0 0 0 0 0 0 2.6000 4.6114 0.3083 H 0 0 0 0 0 0 -2.1904 0.5707 -0.3124 O 0 0 0 0 0 0 -3.5096 1.0964 -0.3139 C 0 0 0 0 0 0 3.3361 0.0870 -0.1363 C 0 0 0 0 0 0 2.8202 -1.1221 0.2620 C 0 0 0 0 0 0 3.7729 -2.0730 -0.0627 N 0 0 0 0 0 0 3.8874 -3.4314 0.0566 C 0 0 0 0 0 0 5.0730 -3.9163 -0.4396 C 0 0 0 0 0 0 6.0141 -2.5653 -1.0471 S 0 0 0 0 0 0 4.8064 -1.3610 -0.6342 C 0 0 0 0 0 0 4.6044 -0.0753 -0.6982 N 0 0 0 0 0 0 5.5753 -5.3214 -0.5020 C 0 0 0 0 0 0 2.8453 -4.3296 0.6562 C 0 0 0 0 0 0 5.2917 2.8322 -0.7707 H 0 0 0 0 0 0 4.9809 4.0050 0.5125 H 0 0 0 0 0 0 5.3153 2.3205 0.9122 H 0 0 0 0 0 0 0.2557 -0.1690 -0.3403 H 0 0 0 0 0 0 -2.2607 3.3153 0.0270 H 0 0 0 0 0 0 -0.2651 4.7321 0.2552 H 0 0 0 0 0 0 -3.6573 1.7998 -1.1345 H 0 0 0 0 0 0 -4.2211 0.2815 -0.4468 H 0 0 0 0 0 0 -3.7438 1.5875 0.6315 H 0 0 0 0 0 0 1.8955 -1.3937 0.7425 H 0 0 0 0 0 0 6.5032 -5.3829 -1.0713 H 0 0 0 0 0 0 5.7703 -5.7081 0.4984 H 0 0 0 0 0 0 4.8460 -5.9743 -0.9819 H 0 0 0 0 0 0 2.3144 -4.8845 -0.1176 H 0 0 0 0 0 0 3.2891 -5.0541 1.3392 H 0 0 0 0 0 0 2.1037 -3.7669 1.2232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 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 12 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00583194 > 8.86537 > 9.58471e-05 > 1 > ZINC00583194-367 $$$$ ZINC00586394 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.8288 2.8779 0.1761 C 0 0 0 0 0 0 -2.6539 3.8552 0.0642 C 0 0 0 0 0 0 -1.3197 3.1357 0.0419 C 0 0 0 0 0 0 -0.6412 2.8648 1.2479 C 0 0 0 0 0 0 0.5942 2.1899 1.2297 C 0 0 0 0 0 0 1.1586 1.7762 0.0016 C 0 0 0 0 0 0 0.4782 2.0506 -1.2066 C 0 0 0 0 0 0 -0.7570 2.7257 -1.1843 C 0 0 0 0 0 0 2.4160 1.0957 -0.0192 N 0 0 0 0 0 0 3.5269 1.8984 -0.1180 C 0 0 0 0 0 0 3.4756 3.1294 -0.1948 O 0 0 0 0 0 0 4.8452 1.1945 -0.1324 C 0 0 0 0 0 0 6.1699 1.7348 -0.2189 C 0 0 0 0 0 0 7.1229 0.7444 -0.2164 C 0 0 0 0 0 0 6.4195 -0.8485 -0.1086 S 0 0 0 0 0 0 4.8213 -0.1644 -0.0612 C 0 0 0 0 0 0 3.6789 -0.8669 0.0290 N 0 0 0 0 0 0 3.7254 -1.8749 0.0811 H 0 0 0 0 0 0 2.4464 -0.2926 0.0573 C 0 0 0 0 0 0 1.1427 -1.3292 0.1786 S 0 0 0 0 0 0 8.5976 0.9619 -0.3025 C 0 0 0 0 0 0 8.9323 2.3801 -0.7968 C 0 0 0 0 0 0 8.0498 3.4406 -0.1093 C 0 0 0 0 0 0 6.5423 3.1916 -0.3308 C 0 0 0 0 0 0 -3.7619 2.2868 1.0900 H 0 0 0 0 0 0 -4.7799 3.4101 0.1910 H 0 0 0 0 0 0 -3.8456 2.1863 -0.6667 H 0 0 0 0 0 0 -2.6713 4.5562 0.8998 H 0 0 0 0 0 0 -2.7542 4.4566 -0.8402 H 0 0 0 0 0 0 -1.0676 3.1706 2.1920 H 0 0 0 0 0 0 1.1030 1.9874 2.1607 H 0 0 0 0 0 0 0.8977 1.7409 -2.1525 H 0 0 0 0 0 0 -1.2726 2.9245 -2.1125 H 0 0 0 0 0 0 9.0530 0.2193 -0.9589 H 0 0 0 0 0 0 9.0335 0.8093 0.6854 H 0 0 0 0 0 0 8.7618 2.4327 -1.8731 H 0 0 0 0 0 0 9.9903 2.5940 -0.6417 H 0 0 0 0 0 0 8.3163 4.4437 -0.4438 H 0 0 0 0 0 0 8.2557 3.4124 0.9616 H 0 0 0 0 0 0 6.2635 3.5550 -1.3206 H 0 0 0 0 0 0 5.9735 3.7932 0.3791 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 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 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00586394 > 30.0142 > 8.86153e-05 > 1 > ZINC00586394-368 $$$$ ZINC00587162 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.9368 1.8670 -1.1024 C 0 0 0 0 0 0 2.5451 1.0068 -0.1693 C 0 0 0 0 0 0 1.7585 0.3471 0.7941 C 0 0 0 0 0 0 0.3643 0.5441 0.8316 C 0 0 0 0 0 0 -0.2541 1.4122 -0.0992 C 0 0 0 0 0 0 0.5427 2.0675 -1.0688 C 0 0 0 0 0 0 -1.7405 1.6205 -0.0868 C 0 0 0 0 0 0 -2.4992 0.6539 -0.0714 O 0 0 0 0 0 0 -2.0810 2.9289 -0.0835 N 0 0 0 0 0 0 -3.2886 3.5563 -0.1445 C 0 0 0 0 0 0 -4.8066 2.8792 -0.3612 S 0 0 0 0 0 0 -3.0620 4.8930 -0.0238 N 0 0 0 0 0 0 -4.0712 5.9559 -0.0760 C 0 0 0 0 0 0 -4.3449 6.4206 -1.5301 C 0 0 0 0 0 0 -5.4864 7.4600 -1.5145 C 0 0 0 0 0 0 -5.0604 8.6776 -0.6647 C 0 0 0 0 0 0 -3.7973 9.3171 -1.2807 C 0 0 0 0 0 0 -2.6540 8.2793 -1.2998 C 0 0 0 0 0 0 -3.0798 7.0615 -2.1481 C 0 0 0 0 0 0 -2.3493 7.8257 0.1441 C 0 0 0 0 0 0 -3.6150 7.1790 0.7577 C 0 0 0 0 0 0 -4.7551 8.2207 0.7791 C 0 0 0 0 0 0 -0.3576 -0.0834 1.7899 F 0 0 0 0 0 0 2.5396 2.3634 -1.8504 H 0 0 0 0 0 0 3.6136 0.8468 -0.1945 H 0 0 0 0 0 0 2.2212 -0.3145 1.5121 H 0 0 0 0 0 0 0.0855 2.7099 -1.8083 H 0 0 0 0 0 0 -1.2749 3.5218 -0.0204 H 0 0 0 0 0 0 -2.1228 5.2247 0.1136 H 0 0 0 0 0 0 -5.0001 5.5902 0.3649 H 0 0 0 0 0 0 -4.6556 5.5693 -2.1377 H 0 0 0 0 0 0 -5.7276 7.7724 -2.5313 H 0 0 0 0 0 0 -6.3956 7.0134 -1.1089 H 0 0 0 0 0 0 -5.8685 9.4102 -0.6507 H 0 0 0 0 0 0 -3.5015 10.1970 -0.7077 H 0 0 0 0 0 0 -4.0070 9.6679 -2.2922 H 0 0 0 0 0 0 -1.7626 8.7327 -1.7355 H 0 0 0 0 0 0 -3.2829 7.3714 -3.1741 H 0 0 0 0 0 0 -2.2699 6.3345 -2.2089 H 0 0 0 0 0 0 -2.0389 8.6809 0.7461 H 0 0 0 0 0 0 -1.5092 7.1319 0.1546 H 0 0 0 0 0 0 -3.4071 6.8659 1.7819 H 0 0 0 0 0 0 -5.6489 7.7935 1.2363 H 0 0 0 0 0 0 -4.4761 9.0762 1.3955 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 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 22 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC00587162 > 32.7082 > 7.37501e-05 > 1 > ZINC00587162-369 $$$$ ZINC00588395 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 9.2293 -3.2964 -0.6018 C 0 0 0 0 0 0 8.1916 -4.3053 -0.1544 C 0 0 0 0 0 0 8.5895 -5.4573 0.5530 C 0 0 0 0 0 0 7.6322 -6.4124 0.9485 C 0 0 0 0 0 0 6.2719 -6.2099 0.6396 C 0 0 0 0 0 0 5.8581 -5.0502 -0.0505 C 0 0 0 0 0 0 6.8297 -4.1057 -0.4600 C 0 0 0 0 0 0 4.4037 -4.8545 -0.3713 C 0 0 0 0 0 0 3.7081 -5.8256 -0.6618 O 0 0 0 0 0 0 4.0010 -3.5740 -0.2217 N 0 0 0 0 0 0 2.7991 -2.9639 -0.4249 C 0 0 0 0 0 0 1.3954 -3.6273 -1.0606 S 0 0 0 0 0 0 2.9376 -1.6576 -0.0590 N 0 0 0 0 0 0 1.9502 -0.6352 -0.0079 C 0 0 0 0 0 0 0.7471 -0.7906 0.7178 C 0 0 0 0 0 0 -0.1759 0.2696 0.7951 C 0 0 0 0 0 0 0.1007 1.4993 0.1693 C 0 0 0 0 0 0 1.3079 1.6613 -0.5592 C 0 0 0 0 0 0 2.2326 0.6014 -0.6250 C 0 0 0 0 0 0 1.6044 2.8436 -1.1986 O 0 0 0 0 0 0 0.4849 3.7021 -1.3888 C 0 0 0 0 0 0 -0.3094 3.8047 -0.0774 C 0 0 0 0 0 0 -0.8139 2.5219 0.2767 O 0 0 0 0 0 0 8.0642 -7.6604 1.6902 C 0 0 0 0 0 0 9.6225 -3.5721 -1.5807 H 0 0 0 0 0 0 8.8015 -2.2961 -0.6723 H 0 0 0 0 0 0 10.0612 -3.2566 0.1022 H 0 0 0 0 0 0 9.6341 -5.6167 0.7810 H 0 0 0 0 0 0 5.5352 -6.9467 0.9314 H 0 0 0 0 0 0 6.5405 -3.2344 -1.0299 H 0 0 0 0 0 0 4.7468 -3.0013 0.1269 H 0 0 0 0 0 0 3.8689 -1.3274 0.1306 H 0 0 0 0 0 0 0.5218 -1.7234 1.2150 H 0 0 0 0 0 0 -1.0970 0.1426 1.3442 H 0 0 0 0 0 0 3.1509 0.7441 -1.1745 H 0 0 0 0 0 0 0.8415 4.6854 -1.6957 H 0 0 0 0 0 0 -0.1437 3.3197 -2.1945 H 0 0 0 0 0 0 0.3184 4.1906 0.7271 H 0 0 0 0 0 0 -1.1465 4.4933 -0.1929 H 0 0 0 0 0 0 8.3072 -8.4526 0.9818 H 0 0 0 0 0 0 8.9444 -7.4651 2.3034 H 0 0 0 0 0 0 7.2704 -8.0189 2.3463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 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 34 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00588395 > 23.5218 > 9.78275e-05 > 1 > ZINC00588395-370 $$$$ ZINC00611052 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -4.3857 1.2373 2.6304 C 0 0 0 0 0 0 -2.9128 1.6754 2.5659 C 0 0 1 0 0 0 -2.1795 1.2715 3.8672 C 0 0 0 0 0 0 -0.7013 1.7050 3.7981 C 0 0 0 0 0 0 -0.0156 1.0198 2.6004 C 0 0 0 0 0 0 -0.7228 1.4243 1.2864 C 0 0 1 0 0 0 -2.2081 0.9987 1.3661 C 0 0 0 0 0 0 -0.6552 2.9626 1.1384 C 0 0 0 0 0 0 -1.3397 3.6752 2.3391 C 0 0 0 0 0 0 -0.6153 3.2360 3.6396 C 0 0 0 0 0 0 -2.8208 3.2109 2.3962 C 0 0 0 0 0 0 -1.2667 5.2122 2.1808 C 0 0 0 0 0 0 -0.7074 5.7103 1.2057 O 0 0 0 0 0 0 -1.8413 5.9293 3.1593 N 0 0 0 0 0 0 -1.9365 7.3308 3.2929 C 0 0 0 0 0 0 -2.5704 7.7842 4.3795 N 0 0 0 0 0 0 -2.5791 9.1773 4.3633 C 0 0 0 0 0 0 -3.1521 10.0247 5.3358 C 0 0 0 0 0 0 -3.0973 11.4270 5.2093 C 0 0 0 0 0 0 -2.4617 12.0099 4.0964 C 0 0 0 0 0 0 -1.8807 11.1912 3.1094 C 0 0 0 0 0 0 -1.9409 9.7919 3.2451 C 0 0 0 0 0 0 -1.3040 8.5504 2.1709 S 0 0 0 0 0 0 -0.0398 0.7458 0.0871 C 0 0 0 0 0 0 -4.9222 1.5131 1.7219 H 0 0 0 0 0 0 -4.4735 0.1565 2.7470 H 0 0 0 0 0 0 -4.9033 1.7007 3.4710 H 0 0 0 0 0 0 -2.2412 0.1925 4.0171 H 0 0 0 0 0 0 -2.6613 1.7260 4.7341 H 0 0 0 0 0 0 -0.1955 1.4089 4.7179 H 0 0 0 0 0 0 -0.0403 -0.0635 2.7275 H 0 0 0 0 0 0 1.0388 1.2982 2.5660 H 0 0 0 0 0 0 -2.7196 1.2590 0.4380 H 0 0 0 0 0 0 -2.2795 -0.0865 1.4554 H 0 0 0 0 0 0 0.3859 3.2815 1.0592 H 0 0 0 0 0 0 -1.1311 3.2661 0.2040 H 0 0 0 0 0 0 -1.0537 3.7133 4.5168 H 0 0 0 0 0 0 0.4298 3.5501 3.6137 H 0 0 0 0 0 0 -3.3476 3.6955 3.2192 H 0 0 0 0 0 0 -3.3389 3.5176 1.4854 H 0 0 0 0 0 0 -2.2649 5.3998 3.9020 H 0 0 0 0 0 0 -3.6390 9.5776 6.1883 H 0 0 0 0 0 0 -3.5435 12.0558 5.9673 H 0 0 0 0 0 0 -2.4204 13.0870 4.0007 H 0 0 0 0 0 0 -1.3900 11.6256 2.2505 H 0 0 0 0 0 0 -0.0761 -0.3408 0.1707 H 0 0 0 0 0 0 1.0091 1.0350 0.0118 H 0 0 0 0 0 0 -0.5226 1.0196 -0.8517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 11 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 10 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 M END > ZINC00611052 > 2_R_11_7_3_1 > 6_S_8_7_5_24 > 16.4126 > 7.07932e-05 > 1 > 2_R_11_7_3_1 > 6_S_8_7_5_24 > 2_R_11_7_3_1 > 6_S_8_7_5_24 > ZINC00611052-371 $$$$ ZINC00611401 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.0555 -6.2135 -1.6901 C 0 0 0 0 0 0 -1.7454 -4.7724 -1.4651 C 0 0 0 0 0 0 -0.8005 -4.0038 -2.0880 C 0 0 0 0 0 0 -0.7682 -2.6451 -1.6340 C 0 0 0 0 0 0 -1.6796 -2.3982 -0.6212 C 0 0 0 0 0 0 -2.6329 -3.8383 -0.3010 S 0 0 0 0 0 0 -1.9141 -1.2056 -0.0051 N 0 0 0 0 0 0 -2.1232 -0.8990 1.3054 C 0 0 0 0 0 0 -1.8830 -1.9519 2.5920 S 0 0 0 0 0 0 -2.4163 0.4401 1.4398 N 0 0 0 0 0 0 -1.9026 1.1425 2.6422 C 0 0 0 0 0 0 -1.9695 2.6802 2.5841 C 0 0 0 0 0 0 -1.7288 3.2067 1.1700 C 0 0 0 0 0 0 -2.7443 2.5785 0.2442 C 0 0 0 0 0 0 -3.0929 1.2187 0.4267 C 0 0 0 0 0 0 -4.1293 0.6732 -0.3739 C 0 0 0 0 0 0 -4.7540 1.4484 -1.3692 C 0 0 0 0 0 0 -4.3663 2.7858 -1.5677 C 0 0 0 0 0 0 -3.3679 3.3533 -0.7552 C 0 0 0 0 0 0 0.1416 -1.6346 -2.1885 C 0 0 0 0 0 0 0.1157 -0.4342 -1.9051 O 0 0 0 0 0 0 1.0239 -2.1444 -3.0692 O 0 0 0 0 0 0 1.9710 -1.2876 -3.6839 C 0 0 0 0 0 0 -2.0085 -6.7690 -0.7530 H 0 0 0 0 0 0 -3.0577 -6.3333 -2.1023 H 0 0 0 0 0 0 -1.3483 -6.6672 -2.3847 H 0 0 0 0 0 0 -0.1394 -4.3691 -2.8607 H 0 0 0 0 0 0 -1.8373 -0.3916 -0.5995 H 0 0 0 0 0 0 -0.8566 0.8610 2.7784 H 0 0 0 0 0 0 -2.4343 0.7965 3.5301 H 0 0 0 0 0 0 -1.2553 3.1142 3.2844 H 0 0 0 0 0 0 -2.9574 3.0042 2.9154 H 0 0 0 0 0 0 -0.7256 2.9498 0.8280 H 0 0 0 0 0 0 -1.8125 4.2938 1.1511 H 0 0 0 0 0 0 -4.4570 -0.3469 -0.2318 H 0 0 0 0 0 0 -5.5359 1.0167 -1.9771 H 0 0 0 0 0 0 -4.8479 3.3822 -2.3294 H 0 0 0 0 0 0 -3.0939 4.3893 -0.8922 H 0 0 0 0 0 0 2.6052 -1.8593 -4.3612 H 0 0 0 0 0 0 1.4726 -0.5071 -4.2604 H 0 0 0 0 0 0 2.6094 -0.8145 -2.9366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00611401 > 35.2443 > 7.0045e-05 > 1 > ZINC00611401-372 $$$$ ZINC00611548 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.8175 3.4599 1.4404 C 0 0 0 0 0 0 5.1528 3.4930 0.0603 C 0 0 0 0 0 0 3.7070 3.1244 0.1023 C 0 0 0 0 0 0 2.6245 3.9602 0.0750 C 0 0 0 0 0 0 1.3654 3.2798 0.1412 C 0 0 0 0 0 0 1.5031 1.9024 0.1801 C 0 0 0 0 0 0 3.2038 1.4659 0.2224 S 0 0 0 0 0 0 0.4999 0.9853 0.2753 N 0 0 0 0 0 0 0.2803 -0.1679 -0.4112 C 0 0 0 0 0 0 1.2409 -0.8138 -1.6229 S 0 0 0 0 0 0 -0.8696 -0.7300 0.0650 N 0 0 0 0 0 0 -2.1134 0.0609 0.1469 C 0 0 0 0 0 0 -3.2715 -0.9620 0.1758 C 0 0 0 0 0 0 -2.5566 -2.2790 0.2617 C 0 0 0 0 0 0 -1.1784 -2.1091 0.1841 C 0 0 0 0 0 0 -0.3127 -3.2185 0.2900 C 0 0 0 0 0 0 -0.8787 -4.5038 0.4390 C 0 0 0 0 0 0 -2.2824 -4.6696 0.4966 C 0 0 0 0 0 0 -3.1381 -3.5499 0.4127 C 0 0 0 0 0 0 0.0744 3.9792 0.1604 C 0 0 0 0 0 0 -1.0182 3.4324 0.3362 O 0 0 0 0 0 0 0.1904 5.3081 -0.0229 O 0 0 0 0 0 0 -0.9736 6.1167 -0.0351 C 0 0 0 0 0 0 5.3335 4.1550 2.1267 H 0 0 0 0 0 0 5.7626 2.4633 1.8796 H 0 0 0 0 0 0 6.8701 3.7354 1.3728 H 0 0 0 0 0 0 5.6785 2.8122 -0.6107 H 0 0 0 0 0 0 5.2657 4.4873 -0.3734 H 0 0 0 0 0 0 2.6968 5.0369 0.0210 H 0 0 0 0 0 0 -0.2843 1.2674 0.8434 H 0 0 0 0 0 0 -2.1142 0.6548 1.0616 H 0 0 0 0 0 0 -2.2125 0.7424 -0.7003 H 0 0 0 0 0 0 -3.9282 -0.8148 1.0337 H 0 0 0 0 0 0 -3.8662 -0.9215 -0.7374 H 0 0 0 0 0 0 0.7605 -3.1004 0.2584 H 0 0 0 0 0 0 -0.2321 -5.3661 0.5114 H 0 0 0 0 0 0 -2.7018 -5.6587 0.6114 H 0 0 0 0 0 0 -4.2105 -3.6675 0.4660 H 0 0 0 0 0 0 -1.5056 6.0469 0.9147 H 0 0 0 0 0 0 -0.7005 7.1593 -0.1970 H 0 0 0 0 0 0 -1.6493 5.8130 -0.8358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00611548 > 43.3097 > 7.87635e-05 > 1 > ZINC00611548-373 $$$$ ZINC00616084 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -1.9148 7.1903 0.6585 C 0 0 0 0 0 0 -2.8691 6.0050 0.8664 C 0 0 0 0 0 0 -2.1791 4.8400 1.5989 C 0 0 0 0 0 0 -3.1248 3.6381 1.7557 C 0 0 0 0 0 0 -3.6742 3.2263 0.4636 N 0 0 0 0 0 0 -4.3752 4.2865 -0.2550 C 0 0 0 0 0 0 -3.4555 5.5015 -0.4659 C 0 0 0 0 0 0 -3.8587 1.9153 0.1774 C 0 0 0 0 0 0 -5.1627 1.3839 0.0885 C 0 0 0 0 0 0 -5.3573 0.0220 -0.2124 C 0 0 0 0 0 0 -4.2484 -0.8141 -0.4432 C 0 0 0 0 0 0 -2.9438 -0.2898 -0.3712 C 0 0 0 0 0 0 -2.7431 1.0697 -0.0395 C 0 0 0 0 0 0 -1.4675 1.6933 -0.0498 N 0 0 0 0 0 0 -0.2898 1.3200 0.5170 C 0 0 0 0 0 0 -0.0386 -0.0976 1.3763 S 0 0 0 0 0 0 0.5921 2.3277 0.2668 N 0 0 0 0 0 0 1.8695 2.5428 0.6479 C 0 0 0 0 0 0 2.5385 1.8122 1.3754 O 0 0 0 0 0 0 2.5233 3.8483 0.1232 C 0 0 0 0 0 0 2.8737 4.7396 1.3321 C 0 0 0 0 0 0 3.8221 3.4835 -0.6255 C 0 0 0 0 0 0 1.6047 4.6465 -0.8367 C 0 0 0 0 0 0 -1.0622 6.9146 0.0375 H 0 0 0 0 0 0 -2.4239 8.0232 0.1721 H 0 0 0 0 0 0 -1.5285 7.5554 1.6107 H 0 0 0 0 0 0 -3.6976 6.3476 1.4886 H 0 0 0 0 0 0 -1.8388 5.1638 2.5835 H 0 0 0 0 0 0 -1.2876 4.5321 1.0545 H 0 0 0 0 0 0 -3.9507 3.8989 2.4195 H 0 0 0 0 0 0 -2.6010 2.8088 2.2352 H 0 0 0 0 0 0 -4.7270 3.9178 -1.2202 H 0 0 0 0 0 0 -5.2605 4.5784 0.3123 H 0 0 0 0 0 0 -4.0145 6.2999 -0.9556 H 0 0 0 0 0 0 -2.6493 5.2288 -1.1480 H 0 0 0 0 0 0 -6.0198 2.0168 0.2630 H 0 0 0 0 0 0 -6.3583 -0.3801 -0.2700 H 0 0 0 0 0 0 -4.3959 -1.8571 -0.6843 H 0 0 0 0 0 0 -2.1038 -0.9359 -0.5798 H 0 0 0 0 0 0 -1.5702 2.6670 -0.2908 H 0 0 0 0 0 0 0.2547 3.0697 -0.3182 H 0 0 0 0 0 0 3.5500 4.2310 2.0220 H 0 0 0 0 0 0 3.3644 5.6619 1.0207 H 0 0 0 0 0 0 1.9826 5.0148 1.8981 H 0 0 0 0 0 0 3.6225 2.8341 -1.4790 H 0 0 0 0 0 0 4.3326 4.3714 -0.9991 H 0 0 0 0 0 0 4.5252 2.9567 0.0225 H 0 0 0 0 0 0 0.6907 4.9832 -0.3459 H 0 0 0 0 0 0 2.1111 5.5419 -1.1995 H 0 0 0 0 0 0 1.3295 4.0636 -1.7173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 M END > ZINC00616084 > 10.4006 > 7.88663e-05 > 1 > ZINC00616084-374 $$$$ ZINC00616283 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.3448 11.9248 2.8166 C 0 0 0 0 0 0 0.1810 10.5043 2.8235 C 0 0 0 0 0 0 1.0618 10.0774 3.8376 C 0 0 0 0 0 0 1.5546 8.7590 3.8335 C 0 0 0 0 0 0 1.1714 7.8643 2.8166 C 0 0 0 0 0 0 0.2909 8.2827 1.7924 C 0 0 0 0 0 0 -0.2030 9.6075 1.8060 C 0 0 0 0 0 0 -0.1233 7.3661 0.7797 N 0 0 0 0 0 0 -0.6586 6.0956 0.9983 C 0 0 0 0 0 0 -0.7420 5.4416 -0.1139 N 0 0 0 0 0 0 -0.2849 6.3121 -1.0328 N 0 0 0 0 0 0 -0.2294 6.0577 -2.0084 H 0 0 0 0 0 0 0.1187 7.4925 -0.5447 C 0 0 0 0 0 0 0.7844 8.7289 -1.4393 S 0 0 0 0 0 0 -1.0806 5.5152 2.3112 C 0 0 0 0 0 0 -0.8610 4.1477 2.5767 C 0 0 0 0 0 0 -1.2589 3.5862 3.8060 C 0 0 0 0 0 0 -1.8928 4.3787 4.7947 C 0 0 0 0 0 0 -2.1213 5.7457 4.5103 C 0 0 0 0 0 0 -1.7262 6.3087 3.2820 C 0 0 0 0 0 0 -2.3383 3.8035 6.1515 C 0 0 0 0 0 0 -3.8625 3.9723 6.3070 C 0 0 0 0 0 0 -2.0142 2.3015 6.3044 C 0 0 0 0 0 0 -1.6210 4.5556 7.2898 C 0 0 0 0 0 0 0.2500 12.5405 2.1414 H 0 0 0 0 0 0 -1.3819 11.9514 2.4812 H 0 0 0 0 0 0 -0.3014 12.3664 3.8125 H 0 0 0 0 0 0 1.3663 10.7586 4.6194 H 0 0 0 0 0 0 2.2302 8.4332 4.6108 H 0 0 0 0 0 0 1.5597 6.8562 2.8284 H 0 0 0 0 0 0 -0.8772 9.9389 1.0289 H 0 0 0 0 0 0 -0.3807 3.5226 1.8372 H 0 0 0 0 0 0 -1.0636 2.5369 3.9625 H 0 0 0 0 0 0 -2.6065 6.3801 5.2370 H 0 0 0 0 0 0 -1.9205 7.3547 3.0926 H 0 0 0 0 0 0 -4.3973 3.4663 5.5022 H 0 0 0 0 0 0 -4.2163 3.5533 7.2495 H 0 0 0 0 0 0 -4.1651 5.0192 6.2902 H 0 0 0 0 0 0 -0.9427 2.1109 6.2330 H 0 0 0 0 0 0 -2.3393 1.9232 7.2742 H 0 0 0 0 0 0 -2.5176 1.7010 5.5457 H 0 0 0 0 0 0 -1.8639 5.6180 7.2991 H 0 0 0 0 0 0 -1.8962 4.1573 8.2669 H 0 0 0 0 0 0 -0.5378 4.4706 7.1945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00616283 > 37.7272 > 6.26683e-05 > 1 > ZINC00616283-375 $$$$ ZINC00617158 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.8027 -4.6782 0.4694 C 0 0 0 0 0 0 -4.8059 -3.5330 0.4466 C 0 0 0 0 0 0 -3.4383 -3.8145 0.2178 C 0 0 0 0 0 0 -2.4722 -2.7839 0.1870 C 0 0 0 0 0 0 -1.0539 -2.6838 -0.0086 C 0 0 0 0 0 0 -0.7431 -1.3396 0.0892 C 0 0 0 0 0 0 -1.8766 -0.5918 0.3344 O 0 0 0 0 0 0 -2.9378 -1.4662 0.3952 C 0 0 0 0 0 0 -4.2859 -1.1525 0.6247 C 0 0 0 0 0 0 -5.2333 -2.1965 0.6511 C 0 0 0 0 0 0 -6.6955 -1.8719 0.8981 C 0 0 0 0 0 0 0.5436 -0.6108 -0.0199 C 0 0 0 0 0 0 1.5975 -1.2110 -0.2211 O 0 0 0 0 0 0 0.4342 0.7190 0.1297 N 0 0 0 0 0 0 1.4284 1.7356 0.0983 C 0 0 0 0 0 0 1.0523 3.0167 0.5505 C 0 0 0 0 0 0 1.9736 4.0813 0.5426 C 0 0 0 0 0 0 3.2962 3.8871 0.0736 C 0 0 0 0 0 0 3.6691 2.6051 -0.3879 C 0 0 0 0 0 0 2.7467 1.5408 -0.3784 C 0 0 0 0 0 0 5.2684 2.3241 -0.9780 Cl 0 0 0 0 0 0 4.2499 4.8831 0.0364 O 0 0 0 0 0 0 3.8991 6.1759 0.5062 C 0 0 0 0 0 0 -0.1013 -3.8145 -0.2675 C 0 0 0 0 0 0 -6.5574 -4.5436 -0.3057 H 0 0 0 0 0 0 -5.3152 -5.6379 0.2961 H 0 0 0 0 0 0 -6.3040 -4.7294 1.4362 H 0 0 0 0 0 0 -3.1101 -4.8304 0.0618 H 0 0 0 0 0 0 -4.5764 -0.1251 0.7761 H 0 0 0 0 0 0 -7.3055 -2.1922 0.0532 H 0 0 0 0 0 0 -7.0526 -2.3783 1.7950 H 0 0 0 0 0 0 -6.8504 -0.8015 1.0349 H 0 0 0 0 0 0 -0.5143 1.0026 0.3272 H 0 0 0 0 0 0 0.0508 3.1968 0.9144 H 0 0 0 0 0 0 1.6388 5.0415 0.9027 H 0 0 0 0 0 0 3.0815 0.5852 -0.7513 H 0 0 0 0 0 0 3.6119 6.1540 1.5583 H 0 0 0 0 0 0 4.7611 6.8366 0.4146 H 0 0 0 0 0 0 3.0892 6.6083 -0.0827 H 0 0 0 0 0 0 0.6610 -3.8733 0.5101 H 0 0 0 0 0 0 -0.6135 -4.7760 -0.2987 H 0 0 0 0 0 0 0.4137 -3.6856 -1.2201 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 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 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 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00617158 > 15.4267 > 0.000107873 > 1 > ZINC00617158-376 $$$$ ZINC00622750 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.6691 0.9497 0.9384 C 0 0 0 0 0 0 0.0097 -0.0675 0.1968 O 0 0 0 0 0 0 0.6595 -0.6162 -0.8843 C 0 0 0 0 0 0 1.9598 -0.2451 -1.3087 C 0 0 0 0 0 0 2.5472 -0.8630 -2.4304 C 0 0 0 0 0 0 1.8404 -1.8601 -3.1336 C 0 0 0 0 0 0 0.5457 -2.2343 -2.7206 C 0 0 0 0 0 0 -0.0352 -1.6114 -1.6001 C 0 0 0 0 0 0 2.4304 -2.4915 -4.2940 N 0 3 0 0 0 0 2.6415 -3.8189 -4.3848 C 0 0 0 0 0 0 2.3062 -4.8375 -3.3204 C 0 0 0 0 0 0 3.0096 -6.1720 -3.6171 C 0 0 0 0 0 0 2.9007 -6.5265 -5.1057 C 0 0 0 0 0 0 3.6161 -5.4829 -5.9707 C 0 0 0 0 0 0 3.2078 -4.1342 -5.5601 N 0 0 0 0 0 0 3.4429 -2.9432 -6.3760 C 0 0 0 0 0 0 2.9411 -1.7808 -5.4907 C 0 0 1 0 0 0 1.8867 -0.9625 -6.2492 C 0 0 0 0 0 0 0.5070 -1.2715 -6.1564 C 0 0 0 0 0 0 -0.4485 -0.5193 -6.8679 C 0 0 0 0 0 0 -0.0405 0.5423 -7.6947 C 0 0 0 0 0 0 1.3271 0.8455 -7.8160 C 0 0 0 0 0 0 2.2847 0.0957 -7.1046 C 0 0 0 0 0 0 -1.2110 1.4583 -8.5655 Cl 0 0 0 0 0 0 4.0807 -0.9912 -5.2215 O 0 0 0 0 0 0 1.5943 0.5827 1.3847 H 0 0 0 0 0 0 0.8865 1.8199 0.3176 H 0 0 0 0 0 0 0.0213 1.2796 1.7507 H 0 0 0 0 0 0 2.5269 0.5110 -0.7857 H 0 0 0 0 0 0 3.5447 -0.5721 -2.7262 H 0 0 0 0 0 0 -0.0184 -2.9836 -3.2557 H 0 0 0 0 0 0 -1.0294 -1.8920 -1.2806 H 0 0 0 0 0 0 2.5945 -4.4705 -2.3336 H 0 0 0 0 0 0 1.2267 -4.9935 -3.3065 H 0 0 0 0 0 0 4.0610 -6.1072 -3.3321 H 0 0 0 0 0 0 2.5764 -6.9646 -3.0045 H 0 0 0 0 0 0 3.3475 -7.5069 -5.2797 H 0 0 0 0 0 0 1.8540 -6.6127 -5.4022 H 0 0 0 0 0 0 3.4006 -5.6419 -7.0284 H 0 0 0 0 0 0 4.6965 -5.5719 -5.8461 H 0 0 0 0 0 0 2.8778 -3.0216 -7.3058 H 0 0 0 0 0 0 4.5006 -2.8585 -6.6302 H 0 0 0 0 0 0 0.1512 -2.0887 -5.5481 H 0 0 0 0 0 0 -1.5008 -0.7547 -6.7876 H 0 0 0 0 0 0 1.6377 1.6538 -8.4638 H 0 0 0 0 0 0 3.3277 0.3449 -7.2429 H 0 0 0 0 0 0 3.8327 -0.0789 -5.2959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 9 1 M END > ZINC00622750 > 17_S_25_9_16_18 > 67.6336 > 5.68696e-05 > 1 > 17_S_25_9_16_18 > 17_S_25_9_16_18 > ZINC00622750-377 $$$$ ZINC00622753 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.9605 -6.2583 2.8467 C 0 0 0 0 0 0 4.3015 -6.1921 1.5895 O 0 0 0 0 0 0 3.4665 -5.1273 1.3416 C 0 0 0 0 0 0 2.8084 -5.1174 0.0951 C 0 0 0 0 0 0 1.9320 -4.0718 -0.2513 C 0 0 0 0 0 0 1.7191 -3.0163 0.6559 C 0 0 0 0 0 0 2.3598 -3.0141 1.9112 C 0 0 0 0 0 0 3.2336 -4.0656 2.2519 C 0 0 0 0 0 0 0.8028 -1.9545 0.3178 N 0 3 0 0 0 0 1.1623 -0.6644 0.1839 C 0 0 0 0 0 0 2.5734 -0.1329 0.2842 C 0 0 0 0 0 0 2.5712 1.4054 0.3041 C 0 0 0 0 0 0 1.5536 1.9711 -0.6945 C 0 0 0 0 0 0 0.1290 1.5494 -0.3197 C 0 0 0 0 0 0 0.0932 0.1009 -0.0888 N 0 0 0 0 0 0 -1.1325 -0.6975 -0.1677 C 0 0 0 0 0 0 -0.6461 -2.1408 0.1116 C 0 0 2 0 0 0 -1.2877 -2.7546 1.3625 C 0 0 0 0 0 0 -1.3362 -2.0196 2.5723 C 0 0 0 0 0 0 -1.8987 -2.5838 3.7342 C 0 0 0 0 0 0 -2.4099 -3.8937 3.7075 C 0 0 0 0 0 0 -2.3533 -4.6411 2.5176 C 0 0 0 0 0 0 -1.7925 -4.0792 1.3535 C 0 0 0 0 0 0 -3.0923 -4.5827 5.1313 Cl 0 0 0 0 0 0 -0.9656 -2.8787 -1.0510 O 0 0 0 0 0 0 5.6256 -5.4065 2.9944 H 0 0 0 0 0 0 4.2465 -6.3078 3.6699 H 0 0 0 0 0 0 5.5698 -7.1613 2.8859 H 0 0 0 0 0 0 2.9794 -5.9284 -0.5992 H 0 0 0 0 0 0 1.4341 -4.0892 -1.2108 H 0 0 0 0 0 0 2.1787 -2.2236 2.6247 H 0 0 0 0 0 0 3.7109 -4.0422 3.2204 H 0 0 0 0 0 0 3.0750 -0.5095 1.1753 H 0 0 0 0 0 0 3.1395 -0.4924 -0.5771 H 0 0 0 0 0 0 2.3321 1.7610 1.3077 H 0 0 0 0 0 0 3.5717 1.7799 0.0802 H 0 0 0 0 0 0 1.7922 1.6431 -1.7077 H 0 0 0 0 0 0 1.6184 3.0604 -0.7041 H 0 0 0 0 0 0 -0.5753 1.8282 -1.1052 H 0 0 0 0 0 0 -0.1861 2.0593 0.5918 H 0 0 0 0 0 0 -1.8664 -0.3455 0.5576 H 0 0 0 0 0 0 -1.5701 -0.5877 -1.1612 H 0 0 0 0 0 0 -0.9400 -1.0165 2.6313 H 0 0 0 0 0 0 -1.9383 -2.0179 4.6547 H 0 0 0 0 0 0 -2.7355 -5.6525 2.5048 H 0 0 0 0 0 0 -1.7434 -4.6965 0.4675 H 0 0 0 0 0 0 -1.8779 -3.1332 -1.0094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 9 1 M END > ZINC00622753 > 17_R_25_9_16_18 > 68.1569 > 8.14061e-05 > 1 > 17_R_25_9_16_18 > 17_R_25_9_16_18 > ZINC00622753-378 $$$$ ZINC00622939 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.7304 2.0190 -5.9076 C 0 0 0 0 0 0 -2.7889 2.8574 -4.7620 O 0 0 0 0 0 0 -2.1481 2.4475 -3.6147 C 0 0 0 0 0 0 -1.3939 1.2560 -3.5022 C 0 0 0 0 0 0 -0.7716 0.9188 -2.2843 C 0 0 0 0 0 0 -0.8962 1.7489 -1.1429 C 0 0 0 0 0 0 -1.6327 2.9530 -1.2735 C 0 0 0 0 0 0 -2.2527 3.2877 -2.4913 C 0 0 0 0 0 0 -1.7422 3.8094 -0.2299 F 0 0 0 0 0 0 -0.1928 1.3658 0.1729 C 0 0 2 0 0 0 1.2957 1.7642 0.1181 C 0 0 0 0 0 0 2.0097 0.5089 0.3624 N 0 0 0 0 0 0 3.4767 0.4426 0.3933 C 0 0 0 0 0 0 4.0155 -0.4711 -0.7168 C 0 0 0 0 0 0 3.8630 -1.9711 -0.4165 C 0 0 0 0 0 0 2.4106 -2.4752 -0.3653 C 0 0 0 0 0 0 1.5983 -1.9219 0.8154 C 0 0 0 0 0 0 1.1531 -0.5122 0.5227 C 0 0 0 0 0 0 -0.1230 -0.0959 0.3864 N 0 3 0 0 0 0 -1.2758 -0.9684 0.4479 C 0 0 0 0 0 0 -2.2974 -0.7264 1.3903 C 0 0 0 0 0 0 -3.4269 -1.5672 1.4264 C 0 0 0 0 0 0 -3.5376 -2.6405 0.5206 C 0 0 0 0 0 0 -2.5208 -2.8757 -0.4254 C 0 0 0 0 0 0 -1.3887 -2.0386 -0.4661 C 0 0 0 0 0 0 -0.7271 2.0409 1.2938 O 0 0 0 0 0 0 -3.3003 2.4760 -6.7167 H 0 0 0 0 0 0 -1.7053 1.8931 -6.2582 H 0 0 0 0 0 0 -3.1687 1.0400 -5.7092 H 0 0 0 0 0 0 -1.2768 0.5871 -4.3426 H 0 0 0 0 0 0 -0.1932 0.0081 -2.2495 H 0 0 0 0 0 0 -2.8156 4.2072 -2.5678 H 0 0 0 0 0 0 1.5781 2.1615 -0.8578 H 0 0 0 0 0 0 1.5649 2.5044 0.8733 H 0 0 0 0 0 0 3.8141 0.1045 1.3741 H 0 0 0 0 0 0 3.8760 1.4493 0.2596 H 0 0 0 0 0 0 5.0750 -0.2514 -0.8599 H 0 0 0 0 0 0 3.5381 -0.2333 -1.6688 H 0 0 0 0 0 0 4.3769 -2.2184 0.5142 H 0 0 0 0 0 0 4.3901 -2.5288 -1.1930 H 0 0 0 0 0 0 2.4391 -3.5629 -0.2780 H 0 0 0 0 0 0 1.9001 -2.2671 -1.3060 H 0 0 0 0 0 0 2.1945 -1.9329 1.7295 H 0 0 0 0 0 0 0.7472 -2.5700 1.0211 H 0 0 0 0 0 0 -2.2254 0.0918 2.0932 H 0 0 0 0 0 0 -4.2120 -1.3895 2.1488 H 0 0 0 0 0 0 -4.4078 -3.2829 0.5503 H 0 0 0 0 0 0 -2.6164 -3.6981 -1.1212 H 0 0 0 0 0 0 -0.6212 -2.2241 -1.2028 H 0 0 0 0 0 0 -1.1731 2.8276 0.9856 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 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 M CHG 1 19 1 M END > ZINC00622939 > 10_S_26_19_11_6 > 73.1795 > 0.000111248 > 1 > 10_S_26_19_11_6 > 10_S_26_19_11_6 > ZINC00622939-379 $$$$ ZINC00622956 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 4.7245 2.2882 -2.7187 C 0 0 0 0 0 0 5.6321 2.5068 -3.7741 C 0 0 0 0 0 0 5.6815 3.7596 -4.4163 C 0 0 0 0 0 0 4.8236 4.7980 -4.0039 C 0 0 0 0 0 0 3.9141 4.5875 -2.9482 C 0 0 0 0 0 0 3.8631 3.3298 -2.3103 C 0 0 0 0 0 0 2.9483 3.1129 -1.2109 N 0 3 0 0 0 0 1.9805 2.1732 -1.2044 C 0 0 0 0 0 0 1.6519 1.2325 -2.3350 C 0 0 0 0 0 0 1.9261 -0.2181 -1.9105 C 0 0 0 0 0 0 0.8323 -0.8256 -1.0157 C 0 0 0 0 0 0 0.7182 -0.1963 0.3823 C 0 0 0 0 0 0 0.2418 1.2633 0.3696 C 0 0 0 0 0 0 1.3229 2.1717 -0.0342 N 0 0 0 0 0 0 1.8375 3.2097 0.8614 C 0 0 0 0 0 0 2.9623 3.8853 0.0509 C 0 0 1 0 0 0 4.2866 3.7913 0.8177 C 0 0 0 0 0 0 5.0682 2.6002 0.7666 C 0 0 0 0 0 0 6.2862 2.4907 1.4754 C 0 0 0 0 0 0 6.6961 3.5879 2.2450 C 0 0 0 0 0 0 5.9397 4.7359 2.3223 C 0 0 0 0 0 0 4.7272 4.8718 1.6302 C 0 0 0 0 0 0 6.5497 5.6285 3.1401 O 0 0 0 0 0 0 7.7314 5.0049 3.5786 C 0 0 0 0 0 0 7.8074 3.7219 3.0097 O 0 0 0 0 0 0 2.5623 5.2290 -0.1190 O 0 0 0 0 0 0 6.7915 4.0211 -5.7066 Cl 0 0 0 0 0 0 4.7048 1.3251 -2.2303 H 0 0 0 0 0 0 6.2980 1.7175 -4.0948 H 0 0 0 0 0 0 4.8674 5.7564 -4.5027 H 0 0 0 0 0 0 3.2576 5.3922 -2.6487 H 0 0 0 0 0 0 2.2259 1.4745 -3.2288 H 0 0 0 0 0 0 0.6061 1.3574 -2.6212 H 0 0 0 0 0 0 2.9006 -0.2929 -1.4270 H 0 0 0 0 0 0 1.9951 -0.8293 -2.8122 H 0 0 0 0 0 0 1.0444 -1.8895 -0.8931 H 0 0 0 0 0 0 -0.1329 -0.7817 -1.5236 H 0 0 0 0 0 0 1.6725 -0.2791 0.9051 H 0 0 0 0 0 0 0.0121 -0.7841 0.9716 H 0 0 0 0 0 0 -0.6168 1.3871 -0.2918 H 0 0 0 0 0 0 -0.0956 1.5426 1.3691 H 0 0 0 0 0 0 2.2109 2.7526 1.7789 H 0 0 0 0 0 0 1.0388 3.9020 1.1323 H 0 0 0 0 0 0 4.7451 1.7466 0.1899 H 0 0 0 0 0 0 6.8872 1.5929 1.4382 H 0 0 0 0 0 0 4.1641 5.7860 1.7499 H 0 0 0 0 0 0 8.5960 5.5949 3.2704 H 0 0 0 0 0 0 7.7241 4.9244 4.6667 H 0 0 0 0 0 0 3.3127 5.7861 0.0406 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 26 49 1 0 0 0 M CHG 1 7 1 M END > ZINC00622956 > 16_S_26_7_15_17 > 76.2212 > 0.000111928 > 1 > 16_S_26_7_15_17 > 16_S_26_7_15_17 > ZINC00622956-380 $$$$ ZINC00622958 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 1.1185 2.6213 -0.9926 C 0 0 0 0 0 0 -0.0225 3.4478 -0.9627 C 0 0 0 0 0 0 -0.8761 3.4343 0.1581 C 0 0 0 0 0 0 -0.5902 2.5959 1.2538 C 0 0 0 0 0 0 0.5484 1.7658 1.2311 C 0 0 0 0 0 0 1.3943 1.7752 0.1016 C 0 0 0 0 0 0 2.5781 0.9482 0.0918 N 0 3 0 0 0 0 2.5718 -0.3978 0.1770 C 0 0 0 0 0 0 1.3417 -1.2711 0.1803 C 0 0 0 0 0 0 1.3509 -2.2114 -1.0348 C 0 0 0 0 0 0 2.2865 -3.4231 -0.8963 C 0 0 0 0 0 0 3.7825 -3.0765 -0.9041 C 0 0 0 0 0 0 4.2355 -2.2852 0.3291 C 0 0 0 0 0 0 3.8257 -0.8767 0.2459 N 0 0 0 0 0 0 4.8094 0.2085 0.1752 C 0 0 0 0 0 0 3.9494 1.4871 0.0654 C 0 0 2 0 0 0 4.1681 2.4490 1.2376 C 0 0 0 0 0 0 4.1258 1.9621 2.5763 C 0 0 0 0 0 0 4.2963 2.8316 3.6776 C 0 0 0 0 0 0 4.4987 4.1928 3.4111 C 0 0 0 0 0 0 4.5282 4.6784 2.1227 C 0 0 0 0 0 0 4.3627 3.8388 1.0113 C 0 0 0 0 0 0 4.7239 6.0196 2.1463 O 0 0 0 0 0 0 4.8218 6.3712 3.5042 C 0 0 0 0 0 0 4.6773 5.2124 4.2864 O 0 0 0 0 0 0 4.3020 2.0803 -1.1683 O 0 0 0 0 0 0 -2.2692 4.4464 0.1913 Cl 0 0 0 0 0 0 1.7704 2.6435 -1.8549 H 0 0 0 0 0 0 -0.2456 4.0982 -1.7970 H 0 0 0 0 0 0 -1.2463 2.6001 2.1132 H 0 0 0 0 0 0 0.7671 1.1396 2.0838 H 0 0 0 0 0 0 1.2880 -1.8359 1.1123 H 0 0 0 0 0 0 0.4352 -0.6690 0.1354 H 0 0 0 0 0 0 0.3373 -2.5906 -1.1773 H 0 0 0 0 0 0 1.5839 -1.6498 -1.9405 H 0 0 0 0 0 0 2.0362 -3.9914 0.0012 H 0 0 0 0 0 0 2.0912 -4.0998 -1.7304 H 0 0 0 0 0 0 4.3554 -4.0044 -0.9500 H 0 0 0 0 0 0 4.0331 -2.5335 -1.8172 H 0 0 0 0 0 0 5.3232 -2.3299 0.4054 H 0 0 0 0 0 0 3.8433 -2.7340 1.2426 H 0 0 0 0 0 0 5.4467 0.0577 -0.6976 H 0 0 0 0 0 0 5.4511 0.2017 1.0567 H 0 0 0 0 0 0 3.9568 0.9147 2.7793 H 0 0 0 0 0 0 4.2688 2.4713 4.6965 H 0 0 0 0 0 0 4.3690 4.2765 0.0235 H 0 0 0 0 0 0 4.0368 7.0856 3.7573 H 0 0 0 0 0 0 5.7944 6.8263 3.6980 H 0 0 0 0 0 0 5.0935 2.5882 -1.0466 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 26 49 1 0 0 0 M CHG 1 7 1 M END > ZINC00622958 > 16_R_26_7_15_17 > 76.315 > 7.44516e-05 > 1 > 16_R_26_7_15_17 > 16_R_26_7_15_17 > ZINC00622958-381 $$$$ ZINC00623174 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -1.6535 -0.9249 -2.4944 C 0 0 0 0 0 0 -2.5420 -0.5860 -3.5341 C 0 0 0 0 0 0 -3.7964 -0.0249 -3.2369 C 0 0 0 0 0 0 -4.1600 0.2025 -1.8982 C 0 0 0 0 0 0 -3.2747 -0.1362 -0.8555 C 0 0 0 0 0 0 -2.0132 -0.7172 -1.1400 C 0 0 0 0 0 0 -1.0273 -1.0639 -0.0165 C 0 0 1 0 0 0 -0.3963 -2.4647 -0.1824 C 0 0 0 0 0 0 1.0409 -2.1963 -0.2965 N 0 0 0 0 0 0 2.0202 -3.2830 -0.4341 C 0 0 0 0 0 0 2.9715 -3.3381 0.7676 C 0 0 0 0 0 0 4.0524 -2.2474 0.7459 C 0 0 0 0 0 0 3.5188 -0.8179 0.9307 C 0 0 0 0 0 0 2.6842 -0.2916 -0.2471 C 0 0 0 0 0 0 1.2952 -0.8795 -0.2095 C 0 0 0 0 0 0 0.1505 -0.1798 -0.0717 N 0 3 0 0 0 0 0.0702 1.2614 -0.0487 C 0 0 0 0 0 0 0.4921 1.9990 -1.1744 C 0 0 0 0 0 0 0.3811 3.4028 -1.1656 C 0 0 0 0 0 0 -0.1572 4.0661 -0.0458 C 0 0 0 0 0 0 -0.5704 3.3192 1.0887 C 0 0 0 0 0 0 -0.4696 1.9155 1.0766 C 0 0 0 0 0 0 -1.0822 3.9374 2.2053 O 0 0 0 0 0 0 -0.8331 5.3389 2.2732 C 0 0 0 0 0 0 -1.1336 5.9837 0.9108 C 0 0 0 0 0 0 -0.2660 5.4357 -0.0770 O 0 0 0 0 0 0 -1.6644 -1.0830 1.2450 O 0 0 0 0 0 0 -4.6455 0.3019 -4.2364 F 0 0 0 0 0 0 -0.6926 -1.3413 -2.7586 H 0 0 0 0 0 0 -2.2688 -0.7490 -4.5672 H 0 0 0 0 0 0 -5.1209 0.6463 -1.6779 H 0 0 0 0 0 0 -3.5819 0.0796 0.1583 H 0 0 0 0 0 0 -0.5726 -3.1076 0.6814 H 0 0 0 0 0 0 -0.7575 -2.9933 -1.0648 H 0 0 0 0 0 0 1.4842 -4.2302 -0.5121 H 0 0 0 0 0 0 2.5780 -3.1663 -1.3643 H 0 0 0 0 0 0 2.4083 -3.2840 1.7009 H 0 0 0 0 0 0 3.4605 -4.3137 0.7780 H 0 0 0 0 0 0 4.7577 -2.4534 1.5533 H 0 0 0 0 0 0 4.6375 -2.3151 -0.1729 H 0 0 0 0 0 0 2.9486 -0.7390 1.8574 H 0 0 0 0 0 0 4.3786 -0.1575 1.0582 H 0 0 0 0 0 0 2.6508 0.7949 -0.1785 H 0 0 0 0 0 0 3.1617 -0.5234 -1.2004 H 0 0 0 0 0 0 0.8869 1.5026 -2.0489 H 0 0 0 0 0 0 0.6938 3.9801 -2.0244 H 0 0 0 0 0 0 -0.8001 1.3546 1.9394 H 0 0 0 0 0 0 0.2026 5.5176 2.5660 H 0 0 0 0 0 0 -1.4662 5.7738 3.0470 H 0 0 0 0 0 0 -0.9794 7.0620 0.9582 H 0 0 0 0 0 0 -2.1733 5.8188 0.6242 H 0 0 0 0 0 0 -2.5088 -1.5045 1.1550 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 27 52 1 0 0 0 M CHG 1 16 1 M END > ZINC00623174 > 7_R_27_16_8_6 > 74.0479 > 7.83563e-05 > 1 > 7_R_27_16_8_6 > 7_R_27_16_8_6 > ZINC00623174-382 $$$$ ZINC00623175 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -2.0238 0.3919 2.4500 C 0 0 0 0 0 0 -2.2001 1.1307 3.6368 C 0 0 0 0 0 0 -3.0467 2.2526 3.6518 C 0 0 0 0 0 0 -3.7249 2.6303 2.4800 C 0 0 0 0 0 0 -3.5502 1.8944 1.2909 C 0 0 0 0 0 0 -2.6808 0.7748 1.2544 C 0 0 0 0 0 0 -2.4992 -0.0370 -0.0362 C 0 0 2 0 0 0 -3.4614 -1.2424 -0.0381 C 0 0 0 0 0 0 -2.5837 -2.4040 -0.1942 N 0 0 0 0 0 0 -3.1082 -3.7755 -0.2274 C 0 0 0 0 0 0 -2.5663 -4.6063 0.9446 C 0 0 0 0 0 0 -1.1134 -5.0728 0.7571 C 0 0 0 0 0 0 -0.0682 -3.9442 0.7517 C 0 0 0 0 0 0 -0.1657 -3.0080 -0.4623 C 0 0 0 0 0 0 -1.2970 -2.0303 -0.2724 C 0 0 0 0 0 0 -1.1773 -0.6916 -0.1578 N 0 3 0 0 0 0 0.0860 0.0125 -0.1527 C 0 0 0 0 0 0 1.0392 -0.2708 0.8485 C 0 0 0 0 0 0 2.2607 0.4294 0.8655 C 0 0 0 0 0 0 2.5316 1.4094 -0.1087 C 0 0 0 0 0 0 1.5591 1.7109 -1.0975 C 0 0 0 0 0 0 0.3432 1.0026 -1.1228 C 0 0 0 0 0 0 1.7797 2.6808 -2.0467 O 0 0 0 0 0 0 2.8527 3.5697 -1.7464 C 0 0 0 0 0 0 4.0712 2.7651 -1.2667 C 0 0 0 0 0 0 3.7393 2.0638 -0.0719 O 0 0 0 0 0 0 -2.8456 0.7274 -1.1721 O 0 0 0 0 0 0 -3.2158 2.9583 4.7919 F 0 0 0 0 0 0 -1.3802 -0.4741 2.4841 H 0 0 0 0 0 0 -1.6925 0.8410 4.5462 H 0 0 0 0 0 0 -4.3858 3.4856 2.5031 H 0 0 0 0 0 0 -4.1100 2.2048 0.4197 H 0 0 0 0 0 0 -4.0152 -1.3251 0.8981 H 0 0 0 0 0 0 -4.1853 -1.2042 -0.8537 H 0 0 0 0 0 0 -4.1972 -3.7356 -0.1698 H 0 0 0 0 0 0 -2.8666 -4.2446 -1.1821 H 0 0 0 0 0 0 -3.2009 -5.4860 1.0659 H 0 0 0 0 0 0 -2.6594 -4.0499 1.8788 H 0 0 0 0 0 0 -1.0277 -5.6657 -0.1553 H 0 0 0 0 0 0 -0.8693 -5.7592 1.5702 H 0 0 0 0 0 0 0.9204 -4.4069 0.7458 H 0 0 0 0 0 0 -0.1206 -3.3701 1.6772 H 0 0 0 0 0 0 -0.3290 -3.5813 -1.3765 H 0 0 0 0 0 0 0.7816 -2.4914 -0.6124 H 0 0 0 0 0 0 0.8478 -1.0161 1.6065 H 0 0 0 0 0 0 3.0012 0.2170 1.6241 H 0 0 0 0 0 0 -0.3770 1.2297 -1.8952 H 0 0 0 0 0 0 2.5388 4.2866 -0.9863 H 0 0 0 0 0 0 3.1023 4.1389 -2.6422 H 0 0 0 0 0 0 4.9107 3.4307 -1.0645 H 0 0 0 0 0 0 4.3964 2.0596 -2.0328 H 0 0 0 0 0 0 -2.7566 1.6459 -0.9543 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 27 52 1 0 0 0 M CHG 1 16 1 M END > ZINC00623175 > 7_S_27_16_8_6 > 73.6816 > 8.81066e-05 > 1 > 7_S_27_16_8_6 > 7_S_27_16_8_6 > ZINC00623175-383 $$$$ ZINC00627835 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -5.3427 3.1697 0.9278 C 0 0 0 0 0 0 -3.9569 2.6704 0.5740 C 0 0 0 0 0 0 -3.7999 1.4702 -0.1488 C 0 0 0 0 0 0 -2.5122 1.0040 -0.4767 C 0 0 0 0 0 0 -1.3741 1.7356 -0.0841 C 0 0 0 0 0 0 -1.5253 2.9401 0.6467 C 0 0 0 0 0 0 -2.8180 3.4007 0.9724 C 0 0 0 0 0 0 -0.3282 3.6658 1.0467 C 0 0 0 0 0 0 -0.1004 4.7841 1.7992 C 0 0 0 0 0 0 1.3194 4.9054 1.7853 C 0 0 0 0 0 0 1.9066 3.9462 1.0857 N 0 0 0 0 0 0 0.8893 3.1871 0.6232 N 0 0 0 0 0 0 1.1202 2.0179 -0.2264 C 0 0 1 0 0 0 1.8035 1.3594 0.3102 H 0 0 0 0 0 0 -0.1408 1.2858 -0.4067 N 0 0 0 0 0 0 1.7401 2.4412 -1.5550 C 0 0 0 0 0 0 0.9316 3.0853 -2.5179 C 0 0 0 0 0 0 1.4761 3.5062 -3.7416 C 0 0 0 0 0 0 2.8363 3.2856 -4.0143 C 0 0 0 0 0 0 3.6518 2.6456 -3.0618 C 0 0 0 0 0 0 3.1145 2.2184 -1.8203 C 0 0 0 0 0 0 3.8644 1.5778 -0.8569 O 0 0 0 0 0 0 5.2783 1.5864 -0.9860 C 0 0 0 0 0 0 0.3063 4.4244 -5.1068 Br 0 0 0 0 0 0 2.1704 5.9470 2.4448 C 0 0 0 0 0 0 -5.6489 2.7758 1.8972 H 0 0 0 0 0 0 -5.3641 4.2589 0.9772 H 0 0 0 0 0 0 -6.0735 2.8541 0.1825 H 0 0 0 0 0 0 -4.6654 0.9007 -0.4557 H 0 0 0 0 0 0 -2.4072 0.0839 -1.0323 H 0 0 0 0 0 0 -2.9313 4.3182 1.5303 H 0 0 0 0 0 0 -0.8287 5.4132 2.2868 H 0 0 0 0 0 0 -0.0681 0.4318 -0.9371 H 0 0 0 0 0 0 -0.1128 3.2653 -2.3117 H 0 0 0 0 0 0 3.2522 3.6090 -4.9567 H 0 0 0 0 0 0 4.6897 2.4903 -3.3110 H 0 0 0 0 0 0 5.6644 2.6011 -1.0932 H 0 0 0 0 0 0 5.7226 1.1589 -0.0872 H 0 0 0 0 0 0 5.6041 0.9821 -1.8333 H 0 0 0 0 0 0 2.7658 6.4864 1.7081 H 0 0 0 0 0 0 1.5616 6.6750 2.9802 H 0 0 0 0 0 0 2.8562 5.4935 3.1603 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 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 25 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 13 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00627835 > 13_R_12_15_16_14 > 11.2831 > 8.14445e-05 > 1 > 13_R_12_15_16_14 > 13_R_12_15_16_14 > ZINC00627835-384 $$$$ ZINC00630951 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.7419 2.6702 2.4684 C 0 0 0 0 0 0 0.2669 2.3163 2.3959 C 0 0 0 0 0 0 -0.5392 2.4621 3.5417 C 0 0 0 0 0 0 -1.9111 2.1342 3.5216 C 0 0 0 0 0 0 -2.5000 1.6608 2.3181 C 0 0 0 0 0 0 -1.6838 1.5226 1.1743 C 0 0 0 0 0 0 -0.3111 1.8399 1.2000 C 0 0 0 0 0 0 0.5224 1.6667 -0.0576 C 0 0 0 0 0 0 -3.8038 1.3492 2.1360 N 0 0 0 0 0 0 -4.8931 1.2664 3.0011 C 0 0 0 0 0 0 -4.8723 1.2948 4.3605 C 0 0 0 0 0 0 -3.6335 1.4648 5.2314 C 0 0 2 0 0 0 -3.9332 1.9784 6.1461 H 0 0 0 0 0 0 -2.5822 2.3022 4.6735 N 0 0 0 0 0 0 -2.9666 0.1587 5.5916 C 0 0 0 0 0 0 -2.6616 -0.2228 6.9337 C 0 0 0 0 0 0 -2.0586 -1.4504 7.0273 C 0 0 0 0 0 0 -1.8456 -2.1810 5.4632 S 0 0 0 0 0 0 -2.5851 -0.8070 4.6931 C 0 0 0 0 0 0 -6.1493 1.1770 5.1249 C 0 0 0 0 0 0 -6.2164 1.1808 6.3558 O 0 0 0 0 0 0 -7.4640 1.0707 4.3486 C 0 0 0 0 0 0 -7.3071 0.3667 2.9868 C 0 0 0 0 0 0 -6.1820 1.0718 2.2010 C 0 0 0 0 0 0 -6.9823 -1.1349 3.1616 C 0 0 0 0 0 0 -8.6292 0.4862 2.2055 C 0 0 0 0 0 0 1.9814 3.4597 1.7558 H 0 0 0 0 0 0 2.0201 3.0223 3.4620 H 0 0 0 0 0 0 2.3552 1.7982 2.2406 H 0 0 0 0 0 0 -0.0893 2.8211 4.4553 H 0 0 0 0 0 0 -2.1161 1.1648 0.2519 H 0 0 0 0 0 0 1.3338 0.9596 0.1168 H 0 0 0 0 0 0 0.9531 2.6200 -0.3646 H 0 0 0 0 0 0 -0.0763 1.2887 -0.8867 H 0 0 0 0 0 0 -4.0353 1.2209 1.1647 H 0 0 0 0 0 0 -2.0122 2.6974 5.4022 H 0 0 0 0 0 0 -2.9005 0.4117 7.7751 H 0 0 0 0 0 0 -1.7314 -1.9710 7.9155 H 0 0 0 0 0 0 -2.6963 -0.7794 3.6194 H 0 0 0 0 0 0 -8.1949 0.5480 4.9659 H 0 0 0 0 0 0 -7.8401 2.0839 4.2076 H 0 0 0 0 0 0 -6.5184 2.0677 1.9066 H 0 0 0 0 0 0 -5.9848 0.5325 1.2727 H 0 0 0 0 0 0 -7.7561 -1.6432 3.7383 H 0 0 0 0 0 0 -6.9109 -1.6401 2.1978 H 0 0 0 0 0 0 -6.0354 -1.3008 3.6771 H 0 0 0 0 0 0 -8.9126 1.5283 2.0523 H 0 0 0 0 0 0 -8.5554 0.0203 1.2220 H 0 0 0 0 0 0 -9.4496 0.0013 2.7363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 36 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC00630951 > 12_S_14_15_11_13 > 36.1355 > 6.52067e-05 > 1 > 12_S_14_15_11_13 > 12_S_14_15_11_13 > ZINC00630951-385 $$$$ ZINC00630953 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.4490 -2.9213 3.2998 C 0 0 0 0 0 0 -0.1366 -2.4556 1.9783 C 0 0 0 0 0 0 -0.8830 -1.2621 1.9319 C 0 0 0 0 0 0 -1.4350 -0.7871 0.7236 C 0 0 0 0 0 0 -1.2494 -1.5331 -0.4716 C 0 0 0 0 0 0 -0.5032 -2.7303 -0.4129 C 0 0 0 0 0 0 0.0569 -3.1967 0.7931 C 0 0 0 0 0 0 0.8563 -4.4879 0.7988 C 0 0 0 0 0 0 -1.7523 -1.2274 -1.6897 N 0 0 0 0 0 0 -2.4484 -0.1259 -2.1837 C 0 0 0 0 0 0 -2.6390 1.0732 -1.5713 C 0 0 0 0 0 0 -2.1537 1.4513 -0.1771 C 0 0 1 0 0 0 -2.8607 2.1686 0.2422 H 0 0 0 0 0 0 -2.1198 0.3669 0.7929 N 0 0 0 0 0 0 -0.7691 2.0536 -0.1641 C 0 0 0 0 0 0 -0.4633 3.3048 0.4532 C 0 0 0 0 0 0 0.8565 3.6586 0.3425 C 0 0 0 0 0 0 1.7703 2.4616 -0.5281 S 0 0 0 0 0 0 0.3431 1.4886 -0.7381 C 0 0 0 0 0 0 -3.4055 2.1487 -2.2676 C 0 0 0 0 0 0 -3.6117 3.2659 -1.7890 O 0 0 0 0 0 0 -3.9989 1.8535 -3.6471 C 0 0 0 0 0 0 -3.1664 0.8432 -4.4601 C 0 0 0 0 0 0 -2.9533 -0.4181 -3.5974 C 0 0 0 0 0 0 -1.8051 1.4433 -4.8820 C 0 0 0 0 0 0 -3.9427 0.4655 -5.7357 C 0 0 0 0 0 0 0.0595 -3.9041 3.5658 H 0 0 0 0 0 0 1.5355 -2.9837 3.2349 H 0 0 0 0 0 0 0.2030 -2.2346 4.1101 H 0 0 0 0 0 0 -1.0220 -0.6966 2.8411 H 0 0 0 0 0 0 -0.3537 -3.3089 -1.3120 H 0 0 0 0 0 0 0.3964 -5.2188 1.4643 H 0 0 0 0 0 0 0.9107 -4.9304 -0.1961 H 0 0 0 0 0 0 1.8761 -4.3038 1.1376 H 0 0 0 0 0 0 -1.6591 -1.9863 -2.3444 H 0 0 0 0 0 0 -2.1916 0.7214 1.7316 H 0 0 0 0 0 0 -1.2203 3.8971 0.9468 H 0 0 0 0 0 0 1.3461 4.5473 0.7131 H 0 0 0 0 0 0 0.3976 0.5498 -1.2687 H 0 0 0 0 0 0 -4.1002 2.7913 -4.1937 H 0 0 0 0 0 0 -5.0076 1.4711 -3.4910 H 0 0 0 0 0 0 -2.2851 -1.1105 -4.1128 H 0 0 0 0 0 0 -3.9044 -0.9423 -3.4857 H 0 0 0 0 0 0 -1.2339 0.7416 -5.4908 H 0 0 0 0 0 0 -1.9379 2.3515 -5.4712 H 0 0 0 0 0 0 -1.1796 1.7030 -4.0269 H 0 0 0 0 0 0 -4.9176 0.0365 -5.5005 H 0 0 0 0 0 0 -4.1156 1.3371 -6.3684 H 0 0 0 0 0 0 -3.3987 -0.2684 -6.3317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 36 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC00630953 > 12_R_14_15_11_13 > 36.1355 > 9.77125e-05 > 1 > 12_R_14_15_11_13 > 12_R_14_15_11_13 > ZINC00630953-386 $$$$ ZINC00632121 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -7.2822 0.3836 1.1501 C 0 0 0 0 0 0 -6.3907 0.1186 0.0756 O 0 0 0 0 0 0 -5.1232 0.6503 0.1290 C 0 0 0 0 0 0 -4.2762 0.3739 -0.9628 C 0 0 0 0 0 0 -2.9603 0.8718 -1.0008 C 0 0 0 0 0 0 -2.4810 1.6550 0.0688 C 0 0 0 0 0 0 -3.3169 1.9450 1.1662 C 0 0 0 0 0 0 -4.6326 1.4420 1.1974 C 0 0 0 0 0 0 -1.1364 2.1857 0.0209 N 0 0 0 0 0 0 -0.0231 1.4235 -0.0150 C 0 0 0 0 0 0 1.0782 2.1905 -0.0756 N 0 3 0 0 0 0 2.4764 1.7399 -0.1036 C 0 0 0 0 0 0 2.8432 0.9669 1.1691 C 0 0 0 0 0 0 2.2932 -0.4666 1.1969 C 0 0 0 0 0 0 0.7618 -0.5596 1.2897 C 0 0 0 0 0 0 0.0172 -0.0847 0.0323 C 0 0 0 0 0 0 0.7306 3.6129 -0.0589 C 0 0 0 0 0 0 -0.8077 3.6287 0.0412 C 0 0 1 0 0 0 -1.3990 4.4326 -1.1259 C 0 0 0 0 0 0 -1.6522 3.8213 -2.3790 C 0 0 0 0 0 0 -2.1831 4.5672 -3.4501 C 0 0 0 0 0 0 -2.4536 5.9374 -3.2920 C 0 0 0 0 0 0 -2.1839 6.5641 -2.0631 C 0 0 0 0 0 0 -1.6542 5.8208 -0.9894 C 0 0 0 0 0 0 -2.9604 6.6512 -4.3217 F 0 0 0 0 0 0 -1.1033 4.2452 1.2772 O 0 0 0 0 0 0 -6.9021 -0.0143 2.0920 H 0 0 0 0 0 0 -7.4713 1.4524 1.2583 H 0 0 0 0 0 0 -8.2385 -0.1004 0.9515 H 0 0 0 0 0 0 -4.6505 -0.2271 -1.7802 H 0 0 0 0 0 0 -2.3362 0.6483 -1.8535 H 0 0 0 0 0 0 -2.9600 2.5379 1.9961 H 0 0 0 0 0 0 -5.2490 1.6745 2.0534 H 0 0 0 0 0 0 3.1238 2.6138 -0.1928 H 0 0 0 0 0 0 2.6545 1.1320 -0.9916 H 0 0 0 0 0 0 2.5071 1.5108 2.0537 H 0 0 0 0 0 0 3.9310 0.9253 1.2479 H 0 0 0 0 0 0 2.7179 -0.9758 2.0641 H 0 0 0 0 0 0 2.6523 -1.0242 0.3301 H 0 0 0 0 0 0 0.3982 -0.0206 2.1656 H 0 0 0 0 0 0 0.5039 -1.6063 1.4611 H 0 0 0 0 0 0 -0.9866 -0.5056 0.0568 H 0 0 0 0 0 0 0.4886 -0.4733 -0.8718 H 0 0 0 0 0 0 1.2142 4.1099 0.7836 H 0 0 0 0 0 0 1.0850 4.0862 -0.9757 H 0 0 0 0 0 0 -1.4406 2.7767 -2.5479 H 0 0 0 0 0 0 -2.3824 4.0968 -4.4028 H 0 0 0 0 0 0 -2.3805 7.6215 -1.9538 H 0 0 0 0 0 0 -1.4380 6.3473 -0.0702 H 0 0 0 0 0 0 -1.8576 4.8067 1.1557 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 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 18 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 17 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 26 50 1 0 0 0 M CHG 1 11 1 M END > ZINC00632121 > 18_S_26_9_17_19 > 70.4893 > 0.000103612 > 1 > 18_S_26_9_17_19 > 18_S_26_9_17_19 > ZINC00632121-387 $$$$ ZINC00632124 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.1672 0.2471 7.9830 C 0 0 0 0 0 0 2.3201 -0.0691 6.6060 O 0 0 0 0 0 0 1.8313 0.8147 5.6722 C 0 0 0 0 0 0 2.0155 0.4689 4.3186 C 0 0 0 0 0 0 1.5496 1.3073 3.2887 C 0 0 0 0 0 0 0.8869 2.5081 3.6143 C 0 0 0 0 0 0 0.6989 2.8715 4.9633 C 0 0 0 0 0 0 1.1671 2.0263 5.9887 C 0 0 0 0 0 0 0.4267 3.3807 2.5568 N 0 0 0 0 0 0 -0.4689 3.0188 1.6151 C 0 0 0 0 0 0 -0.6720 4.0155 0.7397 N 0 3 0 0 0 0 -1.5339 3.9842 -0.4492 C 0 0 0 0 0 0 -1.0714 2.9087 -1.4427 C 0 0 0 0 0 0 -1.4522 1.4771 -1.0317 C 0 0 0 0 0 0 -0.7494 0.9601 0.2353 C 0 0 0 0 0 0 -1.1678 1.6865 1.5224 C 0 0 0 0 0 0 0.1167 5.1971 1.0941 C 0 0 0 0 0 0 0.8751 4.7788 2.3704 C 0 0 2 0 0 0 2.3871 4.9318 2.1505 C 0 0 0 0 0 0 3.1396 3.9028 1.5317 C 0 0 0 0 0 0 4.5245 4.0515 1.3193 C 0 0 0 0 0 0 5.1758 5.2355 1.7060 C 0 0 0 0 0 0 4.4385 6.2757 2.2976 C 0 0 0 0 0 0 3.0534 6.1300 2.5128 C 0 0 0 0 0 0 6.5039 5.3769 1.4989 F 0 0 0 0 0 0 0.4213 5.6463 3.3886 O 0 0 0 0 0 0 2.6769 1.1771 8.2385 H 0 0 0 0 0 0 1.1152 0.3221 8.2614 H 0 0 0 0 0 0 2.6103 -0.5461 8.5854 H 0 0 0 0 0 0 2.5253 -0.4533 4.0757 H 0 0 0 0 0 0 1.7114 1.0193 2.2606 H 0 0 0 0 0 0 0.1863 3.7854 5.2273 H 0 0 0 0 0 0 1.0041 2.3263 7.0135 H 0 0 0 0 0 0 -1.5000 4.9620 -0.9324 H 0 0 0 0 0 0 -2.5714 3.8214 -0.1541 H 0 0 0 0 0 0 0.0066 2.9751 -1.5987 H 0 0 0 0 0 0 -1.5194 3.1220 -2.4149 H 0 0 0 0 0 0 -1.2012 0.8083 -1.8573 H 0 0 0 0 0 0 -2.5348 1.3982 -0.9169 H 0 0 0 0 0 0 -0.9978 -0.0972 0.3452 H 0 0 0 0 0 0 0.3336 0.9984 0.1145 H 0 0 0 0 0 0 -2.2482 1.8393 1.5427 H 0 0 0 0 0 0 -0.9493 1.0645 2.3898 H 0 0 0 0 0 0 0.7958 5.4431 0.2765 H 0 0 0 0 0 0 -0.5397 6.0539 1.2546 H 0 0 0 0 0 0 2.6737 2.9863 1.2029 H 0 0 0 0 0 0 5.0978 3.2620 0.8539 H 0 0 0 0 0 0 4.9439 7.1893 2.5785 H 0 0 0 0 0 0 2.5207 6.9644 2.9469 H 0 0 0 0 0 0 1.1627 5.8810 3.9309 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 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 18 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 17 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 26 50 1 0 0 0 M CHG 1 11 1 M END > ZINC00632124 > 18_R_26_9_17_19 > 69.9384 > 4.93621e-05 > 1 > 18_R_26_9_17_19 > 18_R_26_9_17_19 > ZINC00632124-388 $$$$ ZINC00635364 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 3.9484 2.2060 0.2396 C 0 0 0 0 0 0 2.6473 1.4273 0.1883 C 0 0 0 0 0 0 1.5471 1.9444 -0.5249 C 0 0 0 0 0 0 0.3350 1.2312 -0.5795 C 0 0 0 0 0 0 0.1984 -0.0159 0.0768 C 0 0 0 0 0 0 1.3094 -0.5245 0.7942 C 0 0 0 0 0 0 2.5236 0.1865 0.8508 C 0 0 0 0 0 0 3.8469 -0.4792 1.7403 Cl 0 0 0 0 0 0 -1.0348 -0.7496 0.0186 N 0 0 0 0 0 0 -1.1187 -2.0734 -0.2131 C 0 0 0 0 0 0 -0.1840 -2.8422 -0.4399 O 0 0 0 0 0 0 -2.5651 -2.5670 -0.1841 C 0 0 2 0 0 0 -2.6955 -3.3049 0.6080 H 0 0 0 0 0 0 -3.0980 -3.0568 -1.5605 C 0 0 1 0 0 0 -2.4958 -3.7911 -2.0947 H 0 0 0 0 0 0 -4.5559 -3.4255 -1.3704 C 0 0 0 0 0 0 -5.2436 -2.2973 -1.1583 C 0 0 0 0 0 0 -4.2667 -1.1393 -1.1985 C 0 0 1 0 0 0 -4.7032 -0.1635 -1.4093 H 0 0 0 0 0 0 -3.3654 -1.2576 0.0661 C 0 0 2 0 0 0 -3.9392 -1.2805 0.9930 H 0 0 0 0 0 0 -2.2593 -0.2055 0.1585 C 0 0 0 0 0 0 -2.5216 0.9819 0.3527 O 0 0 0 0 0 0 -3.3378 -1.7272 -2.2315 C 0 0 0 0 0 0 -2.8454 -1.2124 -3.3784 C 0 0 0 0 0 0 -3.1852 0.1807 -3.8901 C 0 0 0 0 0 0 -1.9130 1.0166 -4.1061 C 0 0 0 0 0 0 -0.8993 0.2902 -5.0047 C 0 0 0 0 0 0 -0.5751 -1.1101 -4.4600 C 0 0 0 0 0 0 -1.8508 -1.9461 -4.2663 C 0 0 0 0 0 0 4.2026 2.4500 1.2715 H 0 0 0 0 0 0 4.7603 1.6137 -0.1832 H 0 0 0 0 0 0 3.8809 3.1378 -0.3220 H 0 0 0 0 0 0 1.6240 2.8943 -1.0335 H 0 0 0 0 0 0 -0.4904 1.6599 -1.1287 H 0 0 0 0 0 0 1.2465 -1.4720 1.3094 H 0 0 0 0 0 0 -4.9381 -4.4366 -1.3844 H 0 0 0 0 0 0 -6.3022 -2.1987 -0.9633 H 0 0 0 0 0 0 -3.7193 0.0740 -4.8349 H 0 0 0 0 0 0 -3.8584 0.7083 -3.2173 H 0 0 0 0 0 0 -1.4541 1.2288 -3.1412 H 0 0 0 0 0 0 -2.1714 1.9826 -4.5412 H 0 0 0 0 0 0 0.0154 0.8788 -5.0859 H 0 0 0 0 0 0 -1.3013 0.2051 -6.0153 H 0 0 0 0 0 0 -0.0510 -1.0201 -3.5066 H 0 0 0 0 0 0 0.1076 -1.6243 -5.1374 H 0 0 0 0 0 0 -1.5865 -2.9218 -3.8634 H 0 0 0 0 0 0 -2.3232 -2.1307 -5.2318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 25 2 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC00635364 > 12_R_10_20_14_13 > 14_R_24_12_16_15 > 18_S_24_20_17_19 > 20_S_22_12_18_21 > 87.761 > 0.000106654 > 1 > 12_R_10_20_14_13 > 14_R_24_12_16_15 > 18_S_24_20_17_19 > 20_S_22_12_18_21 > 12_R_10_20_14_13 > 14_R_24_12_16_15 > 18_S_24_20_17_19 > 20_S_22_12_18_21 > ZINC00635364-389 $$$$ ZINC00637308 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 3.4357 3.9862 2.3325 C 0 0 0 0 0 0 2.7189 4.5411 3.4108 C 0 0 0 0 0 0 1.5895 5.3437 3.1699 C 0 0 0 0 0 0 1.1750 5.5872 1.8483 C 0 0 0 0 0 0 1.8901 5.0344 0.7674 C 0 0 0 0 0 0 3.0379 4.2347 0.9958 C 0 0 0 0 0 0 3.8122 3.6003 -0.1667 C 0 0 1 0 0 0 5.3377 3.8185 -0.0474 C 0 0 0 0 0 0 5.8822 2.4622 0.0671 N 0 3 0 0 0 0 4.9062 1.5426 0.0018 C 0 0 0 0 0 0 3.6994 2.1314 -0.1180 N 0 0 0 0 0 0 2.4411 1.4245 -0.0919 C 0 0 0 0 0 0 1.5498 1.5326 -1.1907 C 0 0 0 0 0 0 0.3033 0.8658 -1.1619 C 0 0 0 0 0 0 -0.0110 0.1138 -0.0182 C 0 0 0 0 0 0 0.8550 0.0200 1.0519 C 0 0 0 0 0 0 2.0988 0.6693 1.0551 C 0 0 0 0 0 0 0.3045 -0.7567 2.0174 O 0 0 0 0 0 0 -0.9527 -1.1507 1.5247 C 0 0 0 0 0 0 -1.1318 -0.6022 0.2432 O 0 0 0 0 0 0 5.1594 0.0586 0.0680 C 0 0 0 0 0 0 5.7540 -0.3154 1.4342 C 0 0 0 0 0 0 7.2517 0.0056 1.5755 C 0 0 0 0 0 0 7.5923 1.5046 1.5857 C 0 0 0 0 0 0 7.3179 2.2123 0.2512 C 0 0 0 0 0 0 3.4388 4.1586 -1.4106 O 0 0 0 0 0 0 0.7124 6.0178 4.4904 Cl 0 0 0 0 0 0 4.2908 3.3635 2.5522 H 0 0 0 0 0 0 3.0272 4.3515 4.4297 H 0 0 0 0 0 0 0.2990 6.1951 1.6682 H 0 0 0 0 0 0 1.5228 5.2246 -0.2312 H 0 0 0 0 0 0 5.6147 4.4166 0.8213 H 0 0 0 0 0 0 5.7611 4.3007 -0.9299 H 0 0 0 0 0 0 1.8136 2.1220 -2.0579 H 0 0 0 0 0 0 -0.3912 0.9309 -1.9876 H 0 0 0 0 0 0 2.7514 0.5933 1.9115 H 0 0 0 0 0 0 -1.0042 -2.2392 1.4688 H 0 0 0 0 0 0 -1.7392 -0.7908 2.1902 H 0 0 0 0 0 0 4.2417 -0.5034 -0.1047 H 0 0 0 0 0 0 5.8344 -0.2335 -0.7383 H 0 0 0 0 0 0 5.1848 0.1555 2.2362 H 0 0 0 0 0 0 5.6294 -1.3906 1.5759 H 0 0 0 0 0 0 7.6058 -0.4298 2.5119 H 0 0 0 0 0 0 7.8178 -0.5002 0.7912 H 0 0 0 0 0 0 7.0562 2.0008 2.3963 H 0 0 0 0 0 0 8.6512 1.6184 1.8248 H 0 0 0 0 0 0 7.8458 3.1671 0.2323 H 0 0 0 0 0 0 7.7050 1.6286 -0.5852 H 0 0 0 0 0 0 3.3818 5.1003 -1.3181 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 M CHG 1 9 1 M END > ZINC00637308 > 7_R_26_11_8_6 > 78.5138 > 0.000108815 > 1 > 7_R_26_11_8_6 > 7_R_26_11_8_6 > ZINC00637308-390 $$$$ ZINC00637311 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 3.1022 1.9239 1.8367 C 0 0 0 0 0 0 3.7901 1.4827 2.9843 C 0 0 0 0 0 0 3.4965 0.2275 3.5456 C 0 0 0 0 0 0 2.5196 -0.5908 2.9515 C 0 0 0 0 0 0 1.8292 -0.1516 1.8044 C 0 0 0 0 0 0 2.0972 1.1219 1.2416 C 0 0 0 0 0 0 1.3536 1.5945 -0.0159 C 0 0 2 0 0 0 2.1684 1.2386 -1.2752 C 0 0 0 0 0 0 2.3490 2.5187 -1.9632 N 0 3 0 0 0 0 1.7813 3.5223 -1.2736 C 0 0 0 0 0 0 1.2249 3.0643 -0.1324 N 0 0 0 0 0 0 0.5566 3.9020 0.8389 C 0 0 0 0 0 0 1.2908 4.9168 1.5091 C 0 0 0 0 0 0 0.6605 5.7283 2.4801 C 0 0 0 0 0 0 -0.6962 5.4898 2.7517 C 0 0 0 0 0 0 -1.4053 4.5008 2.1020 C 0 0 0 0 0 0 -0.8097 3.6786 1.1332 C 0 0 0 0 0 0 -2.6842 4.4871 2.5525 O 0 0 0 0 0 0 -2.7646 5.5068 3.5178 C 0 0 0 0 0 0 -1.5084 6.1273 3.6297 O 0 0 0 0 0 0 1.7631 4.9532 -1.7533 C 0 0 0 0 0 0 1.0030 5.0600 -3.0843 C 0 0 0 0 0 0 1.8028 4.6001 -4.3137 C 0 0 0 0 0 0 2.0810 3.0907 -4.3637 C 0 0 0 0 0 0 3.0308 2.6051 -3.2618 C 0 0 0 0 0 0 0.1213 0.9192 -0.1589 O 0 0 0 0 0 0 4.3409 -0.3103 4.9476 Cl 0 0 0 0 0 0 3.3702 2.8850 1.4254 H 0 0 0 0 0 0 4.5513 2.1017 3.4387 H 0 0 0 0 0 0 2.3073 -1.5616 3.3779 H 0 0 0 0 0 0 1.1037 -0.8222 1.3654 H 0 0 0 0 0 0 3.1432 0.8177 -1.0249 H 0 0 0 0 0 0 1.6540 0.5292 -1.9255 H 0 0 0 0 0 0 2.3363 5.0790 1.2910 H 0 0 0 0 0 0 1.1975 6.5063 3.0044 H 0 0 0 0 0 0 -1.3929 2.9185 0.6342 H 0 0 0 0 0 0 -3.0514 5.0817 4.4811 H 0 0 0 0 0 0 -3.5124 6.2424 3.2168 H 0 0 0 0 0 0 1.2719 5.6044 -1.0322 H 0 0 0 0 0 0 2.7839 5.3252 -1.8547 H 0 0 0 0 0 0 0.0573 4.5200 -3.0194 H 0 0 0 0 0 0 0.7335 6.1066 -3.2378 H 0 0 0 0 0 0 1.2373 4.8702 -5.2076 H 0 0 0 0 0 0 2.7384 5.1577 -4.3843 H 0 0 0 0 0 0 1.1404 2.5382 -4.3245 H 0 0 0 0 0 0 2.5214 2.8485 -5.3325 H 0 0 0 0 0 0 3.9006 3.2587 -3.1837 H 0 0 0 0 0 0 3.4102 1.6162 -3.5242 H 0 0 0 0 0 0 -0.1491 0.6055 0.6941 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 M CHG 1 9 1 M END > ZINC00637311 > 7_S_26_11_8_6 > 79.6951 > 7.26327e-05 > 1 > 7_S_26_11_8_6 > 7_S_26_11_8_6 > ZINC00637311-391 $$$$ ZINC00637355 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -0.1148 6.7917 -1.1471 C 0 0 0 0 0 0 -0.2546 5.6652 -1.9808 C 0 0 0 0 0 0 0.4983 4.5024 -1.7270 C 0 0 0 0 0 0 1.3902 4.4679 -0.6325 C 0 0 0 0 0 0 1.5334 5.5985 0.2009 C 0 0 0 0 0 0 0.7771 6.7584 -0.0576 C 0 0 0 0 0 0 2.1890 3.2844 -0.3926 N 0 0 0 0 0 0 1.6887 2.0576 -0.1746 C 0 0 0 0 0 0 2.6126 1.1182 0.0503 N 0 3 0 0 0 0 2.3975 -0.3058 0.3395 C 0 0 0 0 0 0 1.0578 -0.5272 1.0514 C 0 0 0 0 0 0 -0.1315 -0.0947 0.1882 C 0 0 0 0 0 0 -0.0846 1.6881 -0.1418 S 0 0 0 0 0 0 3.9406 1.7337 -0.0018 C 0 0 0 0 0 0 3.6655 3.2373 -0.2732 C 0 0 1 0 0 0 4.4218 3.6828 -1.5297 C 0 0 0 0 0 0 3.8114 3.6711 -2.8079 C 0 0 0 0 0 0 4.5285 4.0776 -3.9496 C 0 0 0 0 0 0 5.8677 4.4904 -3.8393 C 0 0 0 0 0 0 6.5047 4.4631 -2.5740 C 0 0 0 0 0 0 5.7811 4.0680 -1.4341 C 0 0 0 0 0 0 7.8237 4.8215 -2.4276 O 0 0 0 0 0 0 8.5618 4.8734 -3.6457 C 0 0 0 0 0 0 7.7423 5.6110 -4.7169 C 0 0 0 0 0 0 6.5367 4.8959 -4.9696 O 0 0 0 0 0 0 4.1572 3.9175 0.8636 O 0 0 0 0 0 0 -0.6951 7.6838 -1.3427 H 0 0 0 0 0 0 -0.9417 5.6973 -2.8154 H 0 0 0 0 0 0 0.3816 3.6475 -2.3773 H 0 0 0 0 0 0 2.2037 5.5891 1.0481 H 0 0 0 0 0 0 0.8769 7.6255 0.5811 H 0 0 0 0 0 0 3.2154 -0.6788 0.9577 H 0 0 0 0 0 0 2.4246 -0.8675 -0.5952 H 0 0 0 0 0 0 1.0415 0.0039 2.0047 H 0 0 0 0 0 0 0.9546 -1.5854 1.2968 H 0 0 0 0 0 0 -1.0740 -0.3343 0.6832 H 0 0 0 0 0 0 -0.1301 -0.6333 -0.7606 H 0 0 0 0 0 0 4.4732 1.5648 0.9355 H 0 0 0 0 0 0 4.5212 1.2759 -0.8039 H 0 0 0 0 0 0 2.7891 3.3545 -2.9468 H 0 0 0 0 0 0 4.0531 4.0814 -4.9206 H 0 0 0 0 0 0 6.3048 4.0508 -0.4886 H 0 0 0 0 0 0 9.5047 5.3904 -3.4663 H 0 0 0 0 0 0 8.8061 3.8621 -3.9740 H 0 0 0 0 0 0 7.5104 6.6277 -4.3964 H 0 0 0 0 0 0 8.3099 5.6868 -5.6447 H 0 0 0 0 0 0 4.6333 4.6844 0.5696 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 15 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 26 47 1 0 0 0 M CHG 1 9 1 M END > ZINC00637355 > 15_S_26_7_14_16 > 69.7833 > 6.84624e-05 > 1 > 15_S_26_7_14_16 > 15_S_26_7_14_16 > ZINC00637355-392 $$$$ ZINC00637885 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.0173 0.1392 7.1372 C 0 0 0 0 0 0 -4.0920 -0.3881 6.0394 C 0 0 0 0 0 0 -4.2252 0.4541 4.9040 O 0 0 0 0 0 0 -3.5112 0.1505 3.7605 C 0 0 0 0 0 0 -2.5952 -0.9225 3.6838 C 0 0 0 0 0 0 -1.8969 -1.1818 2.4945 C 0 0 0 0 0 0 -2.0897 -0.3903 1.3402 C 0 0 0 0 0 0 -3.0006 0.7036 1.4042 C 0 0 0 0 0 0 -3.7052 0.9620 2.6164 C 0 0 0 0 0 0 -4.6118 2.0452 2.6864 C 0 0 0 0 0 0 -4.8258 2.8785 1.5754 C 0 0 0 0 0 0 -4.1317 2.6346 0.3802 C 0 0 0 0 0 0 -3.2305 1.5582 0.2953 C 0 0 0 0 0 0 -1.2847 -0.7326 0.0762 C 0 0 1 0 0 0 -1.7946 -0.3604 -0.8094 H 0 0 0 0 0 0 0.1048 -0.0995 0.1006 C 0 0 0 0 0 0 1.2020 -0.8896 0.1435 C 0 0 0 0 0 0 1.0457 -2.2781 0.1791 N 0 0 0 0 0 0 -0.1174 -2.9635 0.0595 C 0 0 0 0 0 0 -0.1843 -4.6124 0.0848 S 0 0 0 0 0 0 -1.2112 -2.1877 -0.1439 N 0 0 0 0 0 0 2.6581 -0.4430 0.1277 C 0 0 0 0 0 0 0.2132 1.3488 -0.0289 C 0 0 0 0 0 0 -0.1397 1.9902 -1.0160 O 0 0 0 0 0 0 0.7125 1.9350 1.0673 N 0 0 0 0 0 0 0.8627 3.3758 1.2111 C 0 0 0 0 0 0 -6.0556 0.1378 6.8048 H 0 0 0 0 0 0 -4.9508 -0.4766 8.0340 H 0 0 0 0 0 0 -4.7547 1.1613 7.4107 H 0 0 0 0 0 0 -4.3679 -1.4138 5.7892 H 0 0 0 0 0 0 -3.0613 -0.3856 6.3971 H 0 0 0 0 0 0 -2.4056 -1.5680 4.5271 H 0 0 0 0 0 0 -1.2021 -2.0082 2.4834 H 0 0 0 0 0 0 -5.1523 2.2479 3.5994 H 0 0 0 0 0 0 -5.5196 3.7038 1.6428 H 0 0 0 0 0 0 -4.2870 3.2753 -0.4759 H 0 0 0 0 0 0 -2.7216 1.4321 -0.6463 H 0 0 0 0 0 0 1.8821 -2.8383 0.2610 H 0 0 0 0 0 0 -2.0837 -2.6737 -0.2944 H 0 0 0 0 0 0 2.8988 0.1212 1.0289 H 0 0 0 0 0 0 3.3452 -1.2882 0.0712 H 0 0 0 0 0 0 2.8502 0.1949 -0.7364 H 0 0 0 0 0 0 0.9350 1.3519 1.8595 H 0 0 0 0 0 0 1.5118 3.7777 0.4316 H 0 0 0 0 0 0 -0.1071 3.8711 1.1370 H 0 0 0 0 0 0 1.2977 3.6193 2.1803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00637885 > 14_S_21_16_7_15 > 27.8983 > 4.73136e-05 > 1 > 14_S_21_16_7_15 > 14_S_21_16_7_15 > ZINC00637885-393 $$$$ ZINC00639522 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.4364 6.8971 -5.6943 C 0 0 0 0 0 0 0.9055 6.5073 -4.3067 C 0 0 0 0 0 0 2.1087 5.7900 -4.1444 C 0 0 0 0 0 0 2.5445 5.4213 -2.8573 C 0 0 0 0 0 0 1.7746 5.7769 -1.7306 C 0 0 0 0 0 0 0.5660 6.4878 -1.8883 C 0 0 0 0 0 0 0.1344 6.8528 -3.1778 C 0 0 0 0 0 0 2.2122 5.3872 -0.4095 N 0 0 0 0 0 0 2.5737 6.2640 0.5466 C 0 0 0 0 0 0 2.9648 5.6296 1.6669 N 0 3 0 0 0 0 3.4315 6.2330 2.9298 C 0 0 0 0 0 0 3.9113 7.6791 2.7459 C 0 0 0 0 0 0 2.6324 8.6800 1.9512 S 0 0 0 0 0 0 2.5854 7.7608 0.3994 C 0 0 0 0 0 0 2.8765 4.1777 1.4968 C 0 0 0 0 0 0 2.3988 3.9913 0.0413 C 0 0 1 0 0 0 1.1248 3.1382 0.0130 C 0 0 0 0 0 0 1.2044 1.7309 -0.1174 C 0 0 0 0 0 0 0.0371 0.9446 -0.1295 C 0 0 0 0 0 0 -1.2340 1.5331 0.0007 C 0 0 0 0 0 0 -1.3197 2.9368 0.1571 C 0 0 0 0 0 0 -0.1529 3.7261 0.1708 C 0 0 0 0 0 0 -2.3171 0.6845 -0.0240 O 0 0 0 0 0 0 -3.6177 1.2448 0.0875 C 0 0 0 0 0 0 3.4589 3.3368 -0.6232 O 0 0 0 0 0 0 -0.1886 6.1102 -6.1177 H 0 0 0 0 0 0 -0.1465 7.8186 -5.6679 H 0 0 0 0 0 0 1.2823 7.0579 -6.3638 H 0 0 0 0 0 0 2.7001 5.5202 -5.0092 H 0 0 0 0 0 0 3.4731 4.8786 -2.7505 H 0 0 0 0 0 0 -0.0436 6.7511 -1.0362 H 0 0 0 0 0 0 -0.7937 7.3946 -3.3015 H 0 0 0 0 0 0 2.6087 6.2122 3.6460 H 0 0 0 0 0 0 4.2317 5.6253 3.3550 H 0 0 0 0 0 0 4.8268 7.7140 2.1535 H 0 0 0 0 0 0 4.1456 8.1209 3.7155 H 0 0 0 0 0 0 3.4570 8.0434 -0.1931 H 0 0 0 0 0 0 1.7106 8.1078 -0.1478 H 0 0 0 0 0 0 2.1613 3.7710 2.2135 H 0 0 0 0 0 0 3.8438 3.7103 1.6882 H 0 0 0 0 0 0 2.1550 1.2225 -0.1968 H 0 0 0 0 0 0 0.1113 -0.1292 -0.2344 H 0 0 0 0 0 0 -2.2741 3.4285 0.2739 H 0 0 0 0 0 0 -0.2667 4.7897 0.3126 H 0 0 0 0 0 0 -4.3584 0.4466 0.0370 H 0 0 0 0 0 0 -3.7511 1.7570 1.0413 H 0 0 0 0 0 0 -3.8254 1.9381 -0.7286 H 0 0 0 0 0 0 3.0838 2.6912 -1.2085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 M CHG 1 10 1 M END > ZINC00639522 > 16_S_25_8_15_17 > 55.2424 > 0.000101037 > 1 > 16_S_25_8_15_17 > 16_S_25_8_15_17 > ZINC00639522-394 $$$$ ZINC00639524 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -7.3801 4.0796 -4.4418 C 0 0 0 0 0 0 -6.0215 3.6191 -3.9521 C 0 0 0 0 0 0 -5.2846 2.6779 -4.6999 C 0 0 0 0 0 0 -4.0226 2.2467 -4.2486 C 0 0 0 0 0 0 -3.5004 2.7562 -3.0414 C 0 0 0 0 0 0 -4.2346 3.6984 -2.2896 C 0 0 0 0 0 0 -5.4953 4.1273 -2.7467 C 0 0 0 0 0 0 -2.2014 2.3262 -2.5720 N 0 0 0 0 0 0 -2.0082 1.7268 -1.3815 C 0 0 0 0 0 0 -0.7128 1.4177 -1.1926 N 0 3 0 0 0 0 -0.1119 0.7129 -0.0442 C 0 0 0 0 0 0 -1.0046 0.7546 1.2038 C 0 0 0 0 0 0 -2.6637 0.1424 0.8266 S 0 0 0 0 0 0 -3.0860 1.4139 -0.3816 C 0 0 0 0 0 0 0.0857 1.8109 -2.3553 C 0 0 0 0 0 0 -0.9414 2.4017 -3.3448 C 0 0 2 0 0 0 -0.5166 3.8173 -3.7547 C 0 0 0 0 0 0 -0.9883 4.9631 -3.0702 C 0 0 0 0 0 0 -0.5767 6.2549 -3.4531 C 0 0 0 0 0 0 0.3317 6.4309 -4.5236 C 0 0 0 0 0 0 0.8204 5.2917 -5.1884 C 0 0 0 0 0 0 0.4093 4.0003 -4.8093 C 0 0 0 0 0 0 0.7884 7.6518 -4.9650 O 0 0 0 0 0 0 0.2939 8.8261 -4.3370 C 0 0 0 0 0 0 -0.9257 1.5400 -4.4627 O 0 0 0 0 0 0 -8.1631 3.4232 -4.0604 H 0 0 0 0 0 0 -7.5946 5.0959 -4.1093 H 0 0 0 0 0 0 -7.4278 4.0695 -5.5314 H 0 0 0 0 0 0 -5.6884 2.2820 -5.6222 H 0 0 0 0 0 0 -3.4797 1.5154 -4.8299 H 0 0 0 0 0 0 -3.8422 4.1104 -1.3718 H 0 0 0 0 0 0 -6.0589 4.8511 -2.1734 H 0 0 0 0 0 0 0.0590 -0.3257 -0.3319 H 0 0 0 0 0 0 0.8666 1.1401 0.1799 H 0 0 0 0 0 0 -0.5758 0.1306 1.9895 H 0 0 0 0 0 0 -1.0682 1.7671 1.6046 H 0 0 0 0 0 0 -3.3337 2.3241 0.1656 H 0 0 0 0 0 0 -3.9939 1.0932 -0.8952 H 0 0 0 0 0 0 0.8284 2.5505 -2.0524 H 0 0 0 0 0 0 0.6181 0.9491 -2.7612 H 0 0 0 0 0 0 -1.6687 4.8818 -2.2373 H 0 0 0 0 0 0 -0.9678 7.1013 -2.9080 H 0 0 0 0 0 0 1.5252 5.4173 -5.9991 H 0 0 0 0 0 0 0.8315 3.1578 -5.3395 H 0 0 0 0 0 0 0.7366 9.7015 -4.8125 H 0 0 0 0 0 0 -0.7889 8.9085 -4.4398 H 0 0 0 0 0 0 0.5611 8.8560 -3.2799 H 0 0 0 0 0 0 -0.9426 2.0747 -5.2463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 M CHG 1 10 1 M END > ZINC00639524 > 16_R_25_8_15_17 > 55.2091 > 6.49632e-05 > 1 > 16_R_25_8_15_17 > 16_R_25_8_15_17 > ZINC00639524-395 $$$$ ZINC00639542 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -4.1075 -0.8270 5.5625 C 0 0 0 0 0 0 -2.9044 -0.3803 6.1368 C 0 0 0 0 0 0 -2.0845 0.5276 5.4399 C 0 0 0 0 0 0 -2.4613 1.0096 4.1622 C 0 0 0 0 0 0 -3.6667 0.5349 3.5876 C 0 0 0 0 0 0 -4.4858 -0.3723 4.2868 C 0 0 0 0 0 0 -1.5433 1.9869 3.4204 C 0 0 1 0 0 0 -0.3575 1.2020 2.7612 C 0 0 0 0 0 0 -0.4588 1.5718 1.3528 N 0 0 0 0 0 0 0.4134 1.2601 0.2139 C 0 0 0 0 0 0 -0.1619 2.0118 -1.0200 C 0 0 0 0 0 0 -1.6267 2.9630 -0.4889 S 0 0 0 0 0 0 -1.4699 2.3899 1.1820 C 0 0 0 0 0 0 -2.1861 2.6844 2.2700 N 0 3 0 0 0 0 -3.3045 3.6000 2.2903 C 0 0 0 0 0 0 -3.3469 4.6573 3.2210 C 0 0 0 0 0 0 -4.4467 5.5352 3.2220 C 0 0 0 0 0 0 -5.5162 5.3550 2.3222 C 0 0 0 0 0 0 -5.4781 4.2791 1.3957 C 0 0 0 0 0 0 -4.3662 3.4151 1.3821 C 0 0 0 0 0 0 -6.4416 4.0649 0.4429 O 0 0 0 0 0 0 -7.7652 3.8805 0.9192 C 0 0 0 0 0 0 -8.4212 5.2091 1.2936 C 0 0 0 0 0 0 -7.8269 5.8101 2.5669 C 0 0 0 0 0 0 -6.5137 6.2948 2.3440 O 0 0 0 0 0 0 -0.9368 2.8700 4.3406 O 0 0 0 0 0 0 -4.7369 -1.5246 6.0984 H 0 0 0 0 0 0 -2.6107 -0.7405 7.1136 H 0 0 0 0 0 0 -1.1569 0.8362 5.9028 H 0 0 0 0 0 0 -3.9923 0.8450 2.6063 H 0 0 0 0 0 0 -5.4079 -0.7262 3.8457 H 0 0 0 0 0 0 -0.4706 0.1223 2.8673 H 0 0 0 0 0 0 0.6166 1.4864 3.1619 H 0 0 0 0 0 0 0.4361 0.1833 0.0416 H 0 0 0 0 0 0 1.4322 1.5863 0.4273 H 0 0 0 0 0 0 0.5780 2.6921 -1.4441 H 0 0 0 0 0 0 -0.4490 1.3120 -1.8062 H 0 0 0 0 0 0 -2.5386 4.8304 3.9162 H 0 0 0 0 0 0 -4.4720 6.3675 3.9113 H 0 0 0 0 0 0 -4.3433 2.6130 0.6593 H 0 0 0 0 0 0 -7.7830 3.1810 1.7570 H 0 0 0 0 0 0 -8.3373 3.4133 0.1172 H 0 0 0 0 0 0 -9.4859 5.0379 1.4554 H 0 0 0 0 0 0 -8.3459 5.9174 0.4678 H 0 0 0 0 0 0 -7.8437 5.0935 3.3901 H 0 0 0 0 0 0 -8.4375 6.6563 2.8832 H 0 0 0 0 0 0 -1.4056 2.8051 5.1636 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 14 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 26 47 1 0 0 0 M CHG 1 14 1 M END > ZINC00639542 > 7_R_26_14_8_4 > 76.4726 > 7.60297e-05 > 1 > 7_R_26_14_8_4 > 7_R_26_14_8_4 > ZINC00639542-396 $$$$ ZINC00639544 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -2.2371 3.3492 3.4122 C 0 0 0 0 0 0 -1.3956 2.2448 3.6338 C 0 0 0 0 0 0 -0.6913 1.6679 2.5599 C 0 0 0 0 0 0 -0.8265 2.1814 1.2464 C 0 0 0 0 0 0 -1.6626 3.3073 1.0421 C 0 0 0 0 0 0 -2.3668 3.8821 2.1174 C 0 0 0 0 0 0 -0.0379 1.5423 0.0985 C 0 0 2 0 0 0 1.4455 2.0474 0.1303 C 0 0 0 0 0 0 1.6304 2.6142 -1.2021 N 0 0 0 0 0 0 2.8259 3.1625 -1.8540 C 0 0 0 0 0 0 2.4234 3.5279 -3.3112 C 0 0 0 0 0 0 0.6717 3.0781 -3.5594 S 0 0 0 0 0 0 0.5221 2.4905 -1.8929 C 0 0 0 0 0 0 -0.5108 1.9254 -1.2627 N 0 3 0 0 0 0 -1.7955 1.6620 -1.8706 C 0 0 0 0 0 0 -2.3653 0.3744 -1.8102 C 0 0 0 0 0 0 -3.6177 0.1427 -2.4087 C 0 0 0 0 0 0 -4.3192 1.1865 -3.0445 C 0 0 0 0 0 0 -3.7496 2.4869 -3.0902 C 0 0 0 0 0 0 -2.4863 2.7111 -2.5097 C 0 0 0 0 0 0 -4.3297 3.5460 -3.7411 O 0 0 0 0 0 0 -5.6338 3.9067 -3.3146 C 0 0 0 0 0 0 -6.6951 2.9662 -3.8847 C 0 0 0 0 0 0 -6.6455 1.5800 -3.2431 C 0 0 0 0 0 0 -5.4988 0.8592 -3.6610 O 0 0 0 0 0 0 0.0423 0.1453 0.2891 O 0 0 0 0 0 0 -2.7778 3.7920 4.2378 H 0 0 0 0 0 0 -1.2892 1.8440 4.6329 H 0 0 0 0 0 0 -0.0385 0.8312 2.7686 H 0 0 0 0 0 0 -1.7839 3.7593 0.0694 H 0 0 0 0 0 0 -3.0084 4.7375 1.9541 H 0 0 0 0 0 0 1.5997 2.8210 0.8839 H 0 0 0 0 0 0 2.1646 1.2465 0.3081 H 0 0 0 0 0 0 3.1796 4.0410 -1.3129 H 0 0 0 0 0 0 3.6254 2.4204 -1.8463 H 0 0 0 0 0 0 2.5542 4.5947 -3.4979 H 0 0 0 0 0 0 3.0411 2.9928 -4.0339 H 0 0 0 0 0 0 -1.8490 -0.4501 -1.3410 H 0 0 0 0 0 0 -4.0471 -0.8493 -2.3944 H 0 0 0 0 0 0 -2.0582 3.7008 -2.5690 H 0 0 0 0 0 0 -5.6884 3.9502 -2.2253 H 0 0 0 0 0 0 -5.8246 4.9189 -3.6722 H 0 0 0 0 0 0 -7.6787 3.3989 -3.6996 H 0 0 0 0 0 0 -6.5928 2.8879 -4.9677 H 0 0 0 0 0 0 -6.6908 1.6441 -2.1544 H 0 0 0 0 0 0 -7.5208 1.0091 -3.5543 H 0 0 0 0 0 0 -0.5948 -0.0988 0.9493 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 14 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 26 47 1 0 0 0 M CHG 1 14 1 M END > ZINC00639544 > 7_S_26_14_8_4 > 76.4726 > 9.52615e-05 > 1 > 7_S_26_14_8_4 > 7_S_26_14_8_4 > ZINC00639544-397 $$$$ ZINC00645474 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.8554 -2.3231 2.1689 C 0 0 0 0 0 0 -2.9546 -2.0632 0.9736 C 0 0 0 0 0 0 -3.3160 -2.6150 -0.2726 C 0 0 0 0 0 0 -2.5208 -2.3918 -1.4088 C 0 0 0 0 0 0 -1.3619 -1.6051 -1.3087 C 0 0 0 0 0 0 -0.9854 -1.0403 -0.0696 C 0 0 0 0 0 0 -1.7754 -1.2817 1.0889 C 0 0 0 0 0 0 -1.3679 -0.7035 2.4404 C 0 0 0 0 0 0 0.1875 -0.2317 -0.0240 N 0 0 0 0 0 0 0.1753 1.1083 0.1044 C 0 0 0 0 0 0 -0.8178 1.8268 0.2256 O 0 0 0 0 0 0 1.5559 1.5229 0.0777 C 0 0 0 0 0 0 2.3152 0.4254 -0.0757 C 0 0 0 0 0 0 1.4368 -0.7164 -0.1476 C 0 0 0 0 0 0 1.7542 -1.8982 -0.2914 O 0 0 0 0 0 0 4.0385 0.2868 -0.1873 Cl 0 0 0 0 0 0 1.9050 2.8512 0.1915 O 0 0 0 0 0 0 3.2193 3.2323 0.1729 C 0 0 0 0 0 0 3.9260 3.3026 1.3895 C 0 0 0 0 0 0 5.2807 3.6848 1.4019 C 0 0 0 0 0 0 5.9239 4.0083 0.1915 C 0 0 0 0 0 0 5.2206 3.9581 -1.0304 C 0 0 0 0 0 0 3.8554 3.5795 -1.0427 C 0 0 0 0 0 0 3.0772 3.5339 -2.3490 C 0 0 0 0 0 0 5.9487 4.3136 -2.3148 C 0 0 0 0 0 0 6.0424 3.7521 2.7094 C 0 0 0 0 0 0 -4.0998 -1.3901 2.6774 H 0 0 0 0 0 0 -4.7942 -2.7873 1.8661 H 0 0 0 0 0 0 -3.3650 -2.9916 2.8766 H 0 0 0 0 0 0 -4.2093 -3.2156 -0.3654 H 0 0 0 0 0 0 -2.8033 -2.8205 -2.3591 H 0 0 0 0 0 0 -0.7642 -1.4379 -2.1930 H 0 0 0 0 0 0 -1.7882 0.2957 2.5586 H 0 0 0 0 0 0 -1.7093 -1.3187 3.2713 H 0 0 0 0 0 0 -0.2855 -0.6363 2.5400 H 0 0 0 0 0 0 3.4231 3.0562 2.3129 H 0 0 0 0 0 0 6.9642 4.3012 0.2031 H 0 0 0 0 0 0 3.2693 4.4246 -2.9467 H 0 0 0 0 0 0 3.3685 2.6580 -2.9286 H 0 0 0 0 0 0 2.0012 3.4897 -2.1829 H 0 0 0 0 0 0 5.5623 5.2468 -2.7250 H 0 0 0 0 0 0 7.0181 4.4401 -2.1442 H 0 0 0 0 0 0 5.8238 3.5269 -3.0591 H 0 0 0 0 0 0 5.9865 4.7582 3.1256 H 0 0 0 0 0 0 5.6301 3.0545 3.4389 H 0 0 0 0 0 0 7.0926 3.4994 2.5605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00645474 > 33.2483 > 0.000120918 > 1 > ZINC00645474-398 $$$$ ZINC00665038 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 3.4948 -1.9315 1.0104 C 0 0 0 0 0 0 3.5914 -0.6414 0.4660 C 0 0 0 0 0 0 2.4442 0.0175 -0.0269 C 0 0 0 0 0 0 1.1746 -0.6301 0.0253 C 0 0 0 0 0 0 0.0470 0.0588 -0.4933 C 0 0 0 0 0 0 0.1697 1.3509 -1.0345 C 0 0 0 0 0 0 1.4244 1.9798 -1.0730 C 0 0 0 0 0 0 2.5600 1.3194 -0.5738 C 0 0 0 0 0 0 4.3401 2.2787 -0.6683 Br 0 0 0 0 0 0 1.0805 -1.9444 0.5768 C 0 0 0 0 0 0 2.2480 -2.5748 1.0658 C 0 0 0 0 0 0 -0.2204 -2.6934 0.6904 C 0 0 0 0 0 0 -1.2320 -2.1806 1.1644 O 0 0 0 0 0 0 -0.1800 -3.9489 0.2303 N 0 0 0 0 0 0 -1.2906 -4.8934 0.2526 C 0 0 0 0 0 0 -1.4240 -5.5912 1.6306 C 0 0 0 0 0 0 -2.6785 -6.4918 1.6174 C 0 0 0 0 0 0 -2.5293 -7.5645 0.5157 C 0 0 0 0 0 0 -1.2843 -8.4300 0.8073 C 0 0 0 0 0 0 -0.0280 -7.5325 0.8236 C 0 0 0 0 0 0 -0.1773 -6.4593 1.9240 C 0 0 0 0 0 0 0.1316 -6.8484 -0.5514 C 0 0 0 0 0 0 -1.1146 -5.9767 -0.8404 C 0 0 0 0 0 0 -2.3689 -6.8784 -0.8594 C 0 0 0 0 0 0 4.3778 -2.4231 1.3932 H 0 0 0 0 0 0 4.5601 -0.1658 0.4371 H 0 0 0 0 0 0 -0.9384 -0.3829 -0.4872 H 0 0 0 0 0 0 -0.7025 1.8594 -1.4191 H 0 0 0 0 0 0 1.5219 2.9723 -1.4873 H 0 0 0 0 0 0 2.1886 -3.5593 1.5083 H 0 0 0 0 0 0 0.6922 -4.2673 -0.1581 H 0 0 0 0 0 0 -2.2074 -4.3362 0.0447 H 0 0 0 0 0 0 -1.5384 -4.8396 2.4134 H 0 0 0 0 0 0 -2.8142 -6.9647 2.5909 H 0 0 0 0 0 0 -3.5722 -5.8909 1.4431 H 0 0 0 0 0 0 -3.4169 -8.1985 0.5041 H 0 0 0 0 0 0 -1.1819 -9.2115 0.0531 H 0 0 0 0 0 0 -1.3959 -8.9420 1.7642 H 0 0 0 0 0 0 0.8509 -8.1447 1.0300 H 0 0 0 0 0 0 -0.2742 -6.9338 2.9013 H 0 0 0 0 0 0 0.7187 -5.8405 1.9778 H 0 0 0 0 0 0 0.2505 -7.6009 -1.3321 H 0 0 0 0 0 0 1.0416 -6.2486 -0.5726 H 0 0 0 0 0 0 -1.0088 -5.4993 -1.8156 H 0 0 0 0 0 0 -3.2561 -6.2879 -1.0923 H 0 0 0 0 0 0 -2.2849 -7.6273 -1.6479 H 0 0 0 0 0 0 1 11 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 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 10 2 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 29 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00665038 > 30.4449 > 0.000128455 > 1 > ZINC00665038-399 $$$$ ZINC00668660 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.6393 3.6357 2.4656 C 0 0 0 0 0 0 1.3597 4.0166 1.1869 C 0 0 0 0 0 0 2.4370 4.8176 1.1964 C 0 0 0 0 0 0 0.7913 3.4503 -0.1101 C 0 0 0 0 0 0 0.8519 1.9617 -0.1542 N 0 0 0 0 0 0 2.0945 1.4207 -0.3982 C 0 0 0 0 0 0 3.0325 2.1380 -0.7574 O 0 0 0 0 0 0 2.2349 -0.0455 -0.2416 C 0 0 0 0 0 0 1.0901 -0.7561 -0.1577 C 0 0 0 0 0 0 -0.1351 -0.1119 -0.0905 N 0 0 0 0 0 0 -0.9590 -0.6829 0.0211 H 0 0 0 0 0 0 -0.3030 1.2219 0.0216 C 0 0 0 0 0 0 -1.8583 1.7496 0.3175 S 0 0 0 0 0 0 1.0307 -2.2229 -0.0562 C 0 0 0 0 0 0 -0.1672 -2.9530 -0.2592 C 0 0 0 0 0 0 -0.1728 -4.3587 -0.1813 C 0 0 0 0 0 0 1.0193 -5.0518 0.0919 C 0 0 0 0 0 0 2.2148 -4.3361 0.2818 C 0 0 0 0 0 0 2.2222 -2.9273 0.2024 C 0 0 0 0 0 0 3.5243 -2.1833 0.4265 C 0 0 0 0 0 0 3.6328 -0.7272 -0.1456 C 0 0 0 0 0 0 4.6087 0.0434 0.8057 C 0 0 0 0 0 0 6.0476 -0.5030 0.7721 C 0 0 0 0 0 0 6.6111 -0.4524 -0.6543 C 0 0 0 0 0 0 5.7252 -1.2382 -1.6304 C 0 0 0 0 0 0 4.2543 -0.7745 -1.5741 C 0 0 0 0 0 0 -0.4101 3.9269 2.4082 H 0 0 0 0 0 0 0.6878 2.5598 2.6317 H 0 0 0 0 0 0 1.0777 4.1289 3.3335 H 0 0 0 0 0 0 2.8328 5.2211 2.1166 H 0 0 0 0 0 0 2.9452 5.0809 0.2796 H 0 0 0 0 0 0 1.3338 3.8702 -0.9598 H 0 0 0 0 0 0 -0.2043 3.8695 -0.2443 H 0 0 0 0 0 0 -1.0972 -2.4565 -0.4904 H 0 0 0 0 0 0 -1.0914 -4.9062 -0.3368 H 0 0 0 0 0 0 1.0181 -6.1308 0.1520 H 0 0 0 0 0 0 3.1282 -4.8746 0.4903 H 0 0 0 0 0 0 4.3479 -2.8131 0.0968 H 0 0 0 0 0 0 3.6214 -2.1497 1.5124 H 0 0 0 0 0 0 4.6955 1.0956 0.5486 H 0 0 0 0 0 0 4.2319 0.0320 1.8295 H 0 0 0 0 0 0 6.0875 -1.5223 1.1565 H 0 0 0 0 0 0 6.6788 0.0919 1.4335 H 0 0 0 0 0 0 7.6273 -0.8483 -0.6706 H 0 0 0 0 0 0 6.6808 0.5863 -0.9815 H 0 0 0 0 0 0 5.8054 -2.3049 -1.4251 H 0 0 0 0 0 0 6.1042 -1.1111 -2.6452 H 0 0 0 0 0 0 3.6494 -1.4133 -2.2194 H 0 0 0 0 0 0 4.2138 0.2172 -2.0256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC00668660 > 27.8201 > 9.25024e-05 > 1 > ZINC00668660-400 $$$$ ZINC00672446 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.0848 2.6465 -1.2714 C 0 0 0 0 0 0 0.0021 1.7489 -0.7160 C 0 0 0 0 0 0 -0.2556 0.3883 -0.4709 C 0 0 0 0 0 0 0.7605 -0.4362 0.0456 C 0 0 0 0 0 0 2.0432 0.0763 0.3379 C 0 0 0 0 0 0 2.2965 1.4549 0.0970 C 0 0 0 0 0 0 1.2772 2.2740 -0.4331 C 0 0 0 0 0 0 3.4785 2.0370 0.3484 N 0 0 0 0 0 0 4.2387 1.8559 1.5739 C 0 0 2 0 0 0 5.0805 2.5379 1.4547 H 0 0 0 0 0 0 4.8445 0.4583 1.6942 C 0 0 0 0 0 0 4.2366 -0.6947 1.3034 C 0 0 0 0 0 0 2.9485 -0.8267 0.7840 N 0 0 0 0 0 0 4.8917 -2.0684 1.4529 C 0 0 0 0 0 0 6.0019 -2.1248 2.5237 C 0 0 0 0 0 0 6.9529 -0.9313 2.3056 C 0 0 0 0 0 0 6.2231 0.4128 2.2646 C 0 0 0 0 0 0 6.8182 1.3980 2.7038 O 0 0 0 0 0 0 5.3836 -2.1024 3.9407 C 0 0 0 0 0 0 6.7976 -3.4343 2.3666 C 0 0 0 0 0 0 3.4618 2.3198 2.8124 C 0 0 0 0 0 0 2.7278 1.3931 3.5907 C 0 0 0 0 0 0 2.0144 1.8116 4.7299 C 0 0 0 0 0 0 2.0205 3.1672 5.1035 C 0 0 0 0 0 0 2.7340 4.1013 4.3301 C 0 0 0 0 0 0 3.4479 3.6874 3.1881 C 0 0 0 0 0 0 4.2751 4.8906 2.2610 Cl 0 0 0 0 0 0 -1.5838 3.1784 -0.4609 H 0 0 0 0 0 0 -0.6655 3.3825 -1.9583 H 0 0 0 0 0 0 -1.8330 2.0688 -1.8149 H 0 0 0 0 0 0 -1.2294 -0.0307 -0.6804 H 0 0 0 0 0 0 0.5394 -1.4791 0.2158 H 0 0 0 0 0 0 1.4660 3.3218 -0.6147 H 0 0 0 0 0 0 3.5549 2.9791 -0.0018 H 0 0 0 0 0 0 2.6432 -1.7773 0.6554 H 0 0 0 0 0 0 4.1417 -2.8356 1.6540 H 0 0 0 0 0 0 5.3200 -2.3131 0.4790 H 0 0 0 0 0 0 7.7090 -0.8973 3.0902 H 0 0 0 0 0 0 7.4857 -1.0412 1.3611 H 0 0 0 0 0 0 4.7452 -2.9705 4.1085 H 0 0 0 0 0 0 6.1566 -2.1141 4.7102 H 0 0 0 0 0 0 4.7691 -1.2184 4.1147 H 0 0 0 0 0 0 7.2627 -3.5061 1.3825 H 0 0 0 0 0 0 7.5945 -3.5066 3.1080 H 0 0 0 0 0 0 6.1568 -4.3084 2.4888 H 0 0 0 0 0 0 2.7002 0.3501 3.3150 H 0 0 0 0 0 0 1.4608 1.0909 5.3145 H 0 0 0 0 0 0 1.4744 3.4921 5.9770 H 0 0 0 0 0 0 2.7324 5.1445 4.6092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 21 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 M END > ZINC00672446 > 9_R_8_21_11_10 > 52.0962 > 9.08348e-05 > 1 > 9_R_8_21_11_10 > 9_R_8_21_11_10 > ZINC00672446-401 $$$$ ZINC00681112 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.9721 5.1336 1.4370 C 0 0 0 0 0 0 -3.9121 4.9541 0.3699 C 0 0 0 0 0 0 -3.8808 5.8124 -0.7494 C 0 0 0 0 0 0 -2.8964 5.6445 -1.7437 C 0 0 0 0 0 0 -1.9406 4.6169 -1.6231 C 0 0 0 0 0 0 -1.9719 3.7576 -0.5073 C 0 0 0 0 0 0 -2.9553 3.9242 0.4880 C 0 0 0 0 0 0 -1.0163 2.7280 -0.3848 N 0 0 0 0 0 0 -1.2342 1.3901 -0.6947 C 0 0 0 0 0 0 -0.0758 0.7111 -0.4408 C 0 0 0 0 0 0 0.8720 1.6568 0.0366 C 0 0 0 0 0 0 0.2872 2.8915 0.0683 C 0 0 0 0 0 0 0.8157 4.2277 0.4888 C 0 0 0 0 0 0 2.2652 1.3922 0.4359 C 0 0 0 0 0 0 2.8202 0.3187 1.0595 C 0 0 0 0 0 0 2.0659 -0.7834 1.6594 C 0 0 0 0 0 0 0.8742 -0.6790 1.9571 O 0 0 0 0 0 0 2.7376 -1.9520 1.8648 N 0 0 0 0 0 0 4.1029 -2.1070 1.7164 C 0 0 0 0 0 0 4.8557 -3.6244 1.7466 S 0 0 0 0 0 0 4.8188 -0.9348 1.5712 N 0 0 0 0 0 0 4.2714 0.2598 1.2139 C 0 0 0 0 0 0 4.9814 1.2461 0.9884 O 0 0 0 0 0 0 6.2986 -0.9568 1.7467 C 0 0 0 0 0 0 1.9220 -3.1270 2.2883 C 0 0 0 0 0 0 -2.5485 0.8976 -1.2081 C 0 0 0 0 0 0 -5.8702 4.5748 1.1729 H 0 0 0 0 0 0 -4.6173 4.7759 2.4041 H 0 0 0 0 0 0 -5.2403 6.1848 1.5459 H 0 0 0 0 0 0 -4.6115 6.6024 -0.8505 H 0 0 0 0 0 0 -2.8747 6.3031 -2.5996 H 0 0 0 0 0 0 -1.1844 4.4824 -2.3827 H 0 0 0 0 0 0 -2.9659 3.2566 1.3376 H 0 0 0 0 0 0 0.0661 -0.3499 -0.5837 H 0 0 0 0 0 0 0.9434 4.8815 -0.3739 H 0 0 0 0 0 0 0.1336 4.7153 1.1855 H 0 0 0 0 0 0 1.7809 4.1349 0.9858 H 0 0 0 0 0 0 2.9386 2.1521 0.0644 H 0 0 0 0 0 0 6.5976 -1.5350 2.6225 H 0 0 0 0 0 0 6.7811 -1.3889 0.8685 H 0 0 0 0 0 0 6.7589 0.0188 1.9108 H 0 0 0 0 0 0 1.9212 -3.8948 1.5128 H 0 0 0 0 0 0 2.3156 -3.5669 3.2063 H 0 0 0 0 0 0 0.8703 -2.9331 2.5021 H 0 0 0 0 0 0 -3.3305 1.0269 -0.4598 H 0 0 0 0 0 0 -2.8445 1.4396 -2.1065 H 0 0 0 0 0 0 -2.4968 -0.1621 -1.4578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00681112 > 7.65338 > 0.000122498 > 1 > ZINC00681112-402 $$$$ ZINC00707388 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.4260 1.5353 -1.1628 C 0 0 0 0 0 0 4.7515 2.2160 0.0431 C 0 0 0 0 0 0 3.3458 2.5880 -0.2303 N 0 0 0 0 0 0 2.2733 1.6717 0.0287 C 0 0 0 0 0 0 0.9918 2.1413 0.0636 C 0 0 0 0 0 0 0.7252 3.6253 -0.1695 C 0 0 2 0 0 0 -0.1128 3.6934 -0.8615 H 0 0 0 0 0 0 1.8557 4.2118 -0.8781 N 0 0 0 0 0 0 3.1306 3.8349 -0.7510 C 0 0 0 0 0 0 4.0205 4.5914 -1.1275 O 0 0 0 0 0 0 0.4317 4.3907 1.1274 C 0 0 0 0 0 0 1.3693 4.3553 2.1872 C 0 0 0 0 0 0 1.1244 5.0420 3.3912 C 0 0 0 0 0 0 -0.0639 5.7761 3.5513 C 0 0 0 0 0 0 -1.0020 5.8240 2.5040 C 0 0 0 0 0 0 -0.7625 5.1404 1.2956 C 0 0 0 0 0 0 -1.9510 5.2641 0.0460 Cl 0 0 0 0 0 0 -0.2461 1.3162 0.2375 C 0 0 0 0 0 0 -1.3042 1.7779 0.6666 O 0 0 0 0 0 0 -0.1115 0.0294 -0.1395 O 0 0 0 0 0 0 -1.1993 -0.8800 -0.0453 C 0 0 0 0 0 0 -1.2019 -1.5570 1.3391 C 0 0 0 0 0 0 -2.2980 -2.6312 1.4303 C 0 0 0 0 0 0 -2.1550 -3.6719 0.3073 C 0 0 0 0 0 0 -2.1423 -2.9997 -1.0757 C 0 0 0 0 0 0 -1.0457 -1.9254 -1.1632 C 0 0 0 0 0 0 2.6538 0.1965 0.2478 C 0 0 0 0 0 0 5.4695 2.2119 -2.0174 H 0 0 0 0 0 0 6.4506 1.2512 -0.9219 H 0 0 0 0 0 0 4.8996 0.6365 -1.4823 H 0 0 0 0 0 0 5.3378 3.0998 0.3053 H 0 0 0 0 0 0 4.8314 1.6103 0.9446 H 0 0 0 0 0 0 1.7200 5.1128 -1.3085 H 0 0 0 0 0 0 2.2880 3.7969 2.0869 H 0 0 0 0 0 0 1.8494 5.0051 4.1920 H 0 0 0 0 0 0 -0.2557 6.3043 4.4741 H 0 0 0 0 0 0 -1.9134 6.3910 2.6244 H 0 0 0 0 0 0 -2.1464 -0.3585 -0.1962 H 0 0 0 0 0 0 -0.2284 -2.0107 1.5295 H 0 0 0 0 0 0 -1.3542 -0.8103 2.1194 H 0 0 0 0 0 0 -3.2783 -2.1564 1.3670 H 0 0 0 0 0 0 -2.2568 -3.1234 2.4026 H 0 0 0 0 0 0 -2.9710 -4.3939 0.3628 H 0 0 0 0 0 0 -1.2337 -4.2394 0.4480 H 0 0 0 0 0 0 -3.1147 -2.5448 -1.2705 H 0 0 0 0 0 0 -1.9918 -3.7495 -1.8533 H 0 0 0 0 0 0 -1.0841 -1.4354 -2.1367 H 0 0 0 0 0 0 -0.0652 -2.3985 -1.0934 H 0 0 0 0 0 0 2.3119 -0.3988 -0.5990 H 0 0 0 0 0 0 3.7068 -0.0377 0.3588 H 0 0 0 0 0 0 2.1675 -0.1826 1.1471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 11 1 0 0 0 8 9 1 0 0 0 8 33 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 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC00707388 > 6_S_8_11_5_7 > 45.3983 > 0.000110932 > 1 > 6_S_8_11_5_7 > 6_S_8_11_5_7 > ZINC00707388-403 $$$$ ZINC00709648 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.6391 0.3446 -0.7731 C 0 0 0 0 0 0 -0.5694 1.7654 -0.2417 C 0 0 0 0 0 0 0.6816 2.4024 -0.1254 C 0 0 0 0 0 0 0.7881 3.7166 0.3745 C 0 0 0 0 0 0 -0.3842 4.4242 0.7519 C 0 0 0 0 0 0 -1.6330 3.7784 0.6265 C 0 0 0 0 0 0 -1.7380 2.4593 0.1408 C 0 0 0 0 0 0 -3.1056 1.8077 0.0329 C 0 0 0 0 0 0 -0.4273 5.7060 1.1862 N 0 0 0 0 0 0 0.5651 6.6136 1.5561 C 0 0 0 0 0 0 1.8794 6.3440 1.7829 C 0 0 0 0 0 0 2.5435 4.9802 1.5990 C 0 0 2 0 0 0 3.5792 5.1722 1.3154 H 0 0 0 0 0 0 2.0213 4.2379 0.4630 N 0 0 0 0 0 0 2.5892 4.1399 2.8750 C 0 0 0 0 0 0 1.4558 4.0274 3.7125 C 0 0 0 0 0 0 1.5063 3.2511 4.8844 C 0 0 0 0 0 0 2.6905 2.5765 5.2320 C 0 0 0 0 0 0 3.8228 2.6757 4.4012 C 0 0 0 0 0 0 3.7731 3.4507 3.2264 C 0 0 0 0 0 0 4.8687 3.5154 2.4332 F 0 0 0 0 0 0 0.4152 3.1531 5.6788 F 0 0 0 0 0 0 2.7965 7.4405 2.2146 C 0 0 0 0 0 0 4.0034 7.2887 2.4091 O 0 0 0 0 0 0 2.2101 8.8297 2.4777 C 0 0 0 0 0 0 0.9897 9.1526 1.5934 C 0 0 0 0 0 0 -0.0350 8.0079 1.7360 C 0 0 0 0 0 0 1.3976 9.3275 0.1126 C 0 0 0 0 0 0 0.3552 10.4702 2.0771 C 0 0 0 0 0 0 -1.0750 -0.3210 -0.0277 H 0 0 0 0 0 0 -1.2496 0.3031 -1.6753 H 0 0 0 0 0 0 0.3509 -0.0379 -1.0227 H 0 0 0 0 0 0 1.5735 1.8661 -0.4136 H 0 0 0 0 0 0 -2.5338 4.3027 0.9081 H 0 0 0 0 0 0 -3.1479 0.9057 0.6438 H 0 0 0 0 0 0 -3.8964 2.4770 0.3725 H 0 0 0 0 0 0 -3.3191 1.5367 -1.0013 H 0 0 0 0 0 0 -1.3592 6.0872 1.1703 H 0 0 0 0 0 0 2.7356 3.6982 0.0004 H 0 0 0 0 0 0 0.5369 4.5327 3.4603 H 0 0 0 0 0 0 2.7253 1.9825 6.1328 H 0 0 0 0 0 0 4.7333 2.1560 4.6591 H 0 0 0 0 0 0 2.9930 9.5745 2.3332 H 0 0 0 0 0 0 1.9321 8.8690 3.5308 H 0 0 0 0 0 0 -0.8621 8.1618 1.0402 H 0 0 0 0 0 0 -0.4701 8.0363 2.7367 H 0 0 0 0 0 0 0.5403 9.5965 -0.5054 H 0 0 0 0 0 0 2.1423 10.1159 -0.0035 H 0 0 0 0 0 0 1.8213 8.4172 -0.3134 H 0 0 0 0 0 0 0.0475 10.4085 3.1218 H 0 0 0 0 0 0 1.0551 11.3027 1.9934 H 0 0 0 0 0 0 -0.5287 10.7262 1.4915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00709648 > 12_S_14_15_11_13 > 42.91 > 5.25184e-05 > 1 > 12_S_14_15_11_13 > 12_S_14_15_11_13 > ZINC00709648-404 $$$$ ZINC00719322 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -1.0239 10.5730 1.0780 C 0 0 0 0 0 0 0.0468 9.5646 0.7673 C 0 0 0 0 0 0 1.3841 9.8739 0.6598 C 0 0 0 0 0 0 2.3468 8.4643 0.2915 S 0 0 0 0 0 0 0.9387 7.4458 0.2809 C 0 0 0 0 0 0 -0.1915 8.1665 0.5470 C 0 0 0 0 0 0 -1.4786 7.4104 0.5718 C 0 0 0 0 0 0 -2.5510 7.9817 0.7971 O 0 0 0 0 0 0 -1.3773 6.0680 0.3369 N 0 0 0 0 0 0 -0.1028 5.4724 0.0531 C 0 0 0 0 0 0 1.0404 6.1016 0.0236 N 0 0 0 0 0 0 -0.1093 4.0101 -0.2506 C 0 0 0 0 0 0 1.0736 3.3210 -0.6163 C 0 0 0 0 0 0 1.0330 1.9515 -0.9371 C 0 0 0 0 0 0 -0.1910 1.2615 -0.9031 C 0 0 0 0 0 0 -1.3691 1.9394 -0.5377 C 0 0 0 0 0 0 -1.3352 3.3143 -0.1935 C 0 0 0 0 0 0 -2.5750 4.0609 0.2119 C 0 0 0 0 0 0 -2.5734 5.3425 0.4314 N 0 0 0 0 0 0 -3.7260 3.2963 0.3770 N 0 0 0 0 0 0 -4.9919 3.8224 -0.1392 C 0 0 0 0 0 0 -6.0632 2.7281 -0.2832 C 0 0 0 0 0 0 -6.2563 1.9683 1.0336 C 0 0 0 0 0 0 -4.9084 1.4116 1.5049 C 0 0 0 0 0 0 -3.8581 2.5295 1.6184 C 0 0 0 0 0 0 2.0389 11.2070 0.8179 C 0 0 0 0 0 0 -1.5543 10.3105 1.9937 H 0 0 0 0 0 0 -0.6266 11.5785 1.2108 H 0 0 0 0 0 0 -1.7617 10.6191 0.2766 H 0 0 0 0 0 0 2.0208 3.8402 -0.6625 H 0 0 0 0 0 0 1.9399 1.4349 -1.2181 H 0 0 0 0 0 0 -0.2273 0.2120 -1.1590 H 0 0 0 0 0 0 -2.2973 1.3867 -0.5253 H 0 0 0 0 0 0 -5.3467 4.6039 0.5352 H 0 0 0 0 0 0 -4.8266 4.3014 -1.1060 H 0 0 0 0 0 0 -5.7682 2.0318 -1.0694 H 0 0 0 0 0 0 -7.0068 3.1720 -0.6025 H 0 0 0 0 0 0 -6.9768 1.1600 0.9033 H 0 0 0 0 0 0 -6.6678 2.6371 1.7910 H 0 0 0 0 0 0 -4.5593 0.6526 0.8035 H 0 0 0 0 0 0 -5.0255 0.9120 2.4672 H 0 0 0 0 0 0 -2.8973 2.0989 1.9052 H 0 0 0 0 0 0 -4.1365 3.2174 2.4186 H 0 0 0 0 0 0 3.1173 11.1369 0.6733 H 0 0 0 0 0 0 1.6506 11.9182 0.0888 H 0 0 0 0 0 0 1.8620 11.6096 1.8153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC00719322 > 58.5514 > 7.36233e-05 > 1 > ZINC00719322-405 $$$$ ZINC00720711 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.0733 4.3902 -3.2665 C 0 0 0 0 0 0 -4.4240 4.8135 -1.9606 C 0 0 0 0 0 0 -3.0418 5.0831 -1.9280 C 0 0 0 0 0 0 -2.3993 5.4674 -0.7328 C 0 0 0 0 0 0 -3.1578 5.6033 0.4609 C 0 0 0 0 0 0 -4.5432 5.3363 0.4156 C 0 0 0 0 0 0 -5.1820 4.9394 -0.7764 C 0 0 0 0 0 0 -6.6743 4.6576 -0.7688 C 0 0 0 0 0 0 -2.6817 6.0157 1.6592 N 0 0 0 0 0 0 -1.3924 6.2475 2.1371 C 0 0 0 0 0 0 -0.2208 5.9059 1.5362 C 0 0 0 0 0 0 -0.0895 5.2467 0.1658 C 0 0 2 0 0 0 0.8472 5.6032 -0.2648 H 0 0 0 0 0 0 -1.0780 5.6942 -0.7997 N 0 0 0 0 0 0 0.0143 3.7246 0.2258 C 0 0 0 0 0 0 -0.9251 2.9512 0.9440 C 0 0 0 0 0 0 -0.8167 1.5471 0.9768 C 0 0 0 0 0 0 0.2317 0.9056 0.2923 C 0 0 0 0 0 0 1.1715 1.6684 -0.4251 C 0 0 0 0 0 0 1.0622 3.0728 -0.4596 C 0 0 0 0 0 0 0.3356 -0.4437 0.3233 F 0 0 0 0 0 0 1.0752 6.2107 2.2120 C 0 0 0 0 0 0 2.1800 6.0049 1.7056 O 0 0 0 0 0 0 1.0446 6.7877 3.6290 C 0 0 0 0 0 0 -0.1727 7.6981 3.8842 C 0 0 0 0 0 0 -1.4527 6.9225 3.5078 C 0 0 0 0 0 0 -0.0788 9.0072 3.0673 C 0 0 0 0 0 0 -0.2183 8.0657 5.3793 C 0 0 0 0 0 0 -5.8514 5.0976 -3.5540 H 0 0 0 0 0 0 -4.3467 4.3459 -4.0783 H 0 0 0 0 0 0 -5.5218 3.4015 -3.1671 H 0 0 0 0 0 0 -2.4657 4.9800 -2.8354 H 0 0 0 0 0 0 -5.1339 5.4369 1.3137 H 0 0 0 0 0 0 -7.1930 5.3274 -1.4549 H 0 0 0 0 0 0 -6.8700 3.6292 -1.0736 H 0 0 0 0 0 0 -7.1039 4.7982 0.2233 H 0 0 0 0 0 0 -3.4163 6.2592 2.3030 H 0 0 0 0 0 0 -0.7160 5.6958 -1.7389 H 0 0 0 0 0 0 -1.7353 3.4327 1.4698 H 0 0 0 0 0 0 -1.5372 0.9591 1.5250 H 0 0 0 0 0 0 1.9760 1.1724 -0.9472 H 0 0 0 0 0 0 1.7908 3.6496 -1.0103 H 0 0 0 0 0 0 1.9721 7.3321 3.8075 H 0 0 0 0 0 0 1.0372 5.9461 4.3215 H 0 0 0 0 0 0 -2.3192 7.5835 3.5717 H 0 0 0 0 0 0 -1.6206 6.1298 4.2393 H 0 0 0 0 0 0 -0.9177 9.6698 3.2830 H 0 0 0 0 0 0 0.8358 9.5546 3.2986 H 0 0 0 0 0 0 -0.0858 8.8283 1.9915 H 0 0 0 0 0 0 -0.2819 7.1778 6.0098 H 0 0 0 0 0 0 0.6746 8.6148 5.6810 H 0 0 0 0 0 0 -1.0809 8.6920 5.6103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC00720711 > 12_R_14_11_15_13 > 43.2058 > 7.64287e-05 > 1 > 12_R_14_11_15_13 > 12_R_14_11_15_13 > ZINC00720711-406 $$$$ ZINC00720735 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.4938 1.5465 -0.3834 C 0 0 0 0 0 0 0.2497 0.0591 -0.0855 C 0 0 0 0 0 0 0.4052 -0.5135 1.1402 C 0 0 0 0 0 0 0.2335 -2.0275 1.2936 C 0 0 2 0 0 0 1.1621 -2.3801 1.7382 H 0 0 0 0 0 0 0.2072 -2.6813 -0.0100 N 0 0 0 0 0 0 -0.0894 -2.1097 -1.1804 C 0 0 0 0 0 0 -0.2822 -2.8225 -2.1605 O 0 0 0 0 0 0 -0.1228 -0.7469 -1.2035 N 0 0 0 0 0 0 -0.5888 -0.1059 -2.4468 C 0 0 0 0 0 0 -0.9636 -2.4496 2.1606 C 0 0 0 0 0 0 -2.2465 -1.8936 1.9272 C 0 0 0 0 0 0 -3.3457 -2.2622 2.7243 C 0 0 0 0 0 0 -3.1851 -3.1943 3.7642 C 0 0 0 0 0 0 -1.9205 -3.7617 4.0003 C 0 0 0 0 0 0 -0.8146 -3.3998 3.2062 C 0 0 0 0 0 0 0.7024 -4.1555 3.5489 Cl 0 0 0 0 0 0 -2.4392 -0.9953 0.9337 F 0 0 0 0 0 0 0.7464 0.2589 2.3809 C 0 0 0 0 0 0 0.6829 1.4841 2.4921 O 0 0 0 0 0 0 1.0984 -0.5468 3.4079 O 0 0 0 0 0 0 1.3615 -0.0182 4.7001 C 0 0 0 0 0 0 2.8656 0.2749 4.8541 C 0 0 0 0 0 0 3.1954 0.7420 6.2814 C 0 0 0 0 0 0 2.7198 -0.2796 7.3281 C 0 0 0 0 0 0 1.2204 -0.5829 7.1697 C 0 0 0 0 0 0 0.8957 -1.0498 5.7415 C 0 0 0 0 0 0 1.3991 1.8912 0.1159 H 0 0 0 0 0 0 0.6550 1.7866 -1.4320 H 0 0 0 0 0 0 -0.3420 2.1449 -0.0193 H 0 0 0 0 0 0 0.2701 -3.6865 -0.0363 H 0 0 0 0 0 0 0.2593 0.1913 -3.0640 H 0 0 0 0 0 0 -1.2182 -0.7574 -3.0563 H 0 0 0 0 0 0 -1.2047 0.7695 -2.2401 H 0 0 0 0 0 0 -4.3146 -1.8249 2.5306 H 0 0 0 0 0 0 -4.0306 -3.4771 4.3746 H 0 0 0 0 0 0 -1.7954 -4.4843 4.7942 H 0 0 0 0 0 0 0.7957 0.9015 4.8598 H 0 0 0 0 0 0 3.4418 -0.6213 4.6202 H 0 0 0 0 0 0 3.1720 1.0374 4.1369 H 0 0 0 0 0 0 2.7193 1.7058 6.4676 H 0 0 0 0 0 0 4.2692 0.9052 6.3805 H 0 0 0 0 0 0 2.9198 0.0960 8.3325 H 0 0 0 0 0 0 3.2932 -1.2024 7.2263 H 0 0 0 0 0 0 0.6393 0.3106 7.4026 H 0 0 0 0 0 0 0.9164 -1.3447 7.8884 H 0 0 0 0 0 0 -0.1766 -1.2217 5.6407 H 0 0 0 0 0 0 1.3817 -2.0082 5.5540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 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 11 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00720735 > 4_S_6_11_3_5 > 40.6677 > 7.52585e-05 > 1 > 4_S_6_11_3_5 > 4_S_6_11_3_5 > ZINC00720735-407 $$$$ ZINC00752748 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.6636 -1.9105 -1.4308 C 0 0 0 0 0 0 3.1586 -0.4615 -1.4351 C 0 0 0 0 0 0 2.8731 0.0773 -0.0250 C 0 0 0 0 0 0 2.3633 1.5064 -0.0534 C 0 0 0 0 0 0 0.9891 1.8065 -0.0108 C 0 0 0 0 0 0 0.5399 3.1624 -0.0512 C 0 0 0 0 0 0 -0.9121 3.0974 0.0648 C 0 0 0 0 0 0 -1.9816 4.0260 0.1442 C 0 0 0 0 0 0 -3.3207 3.6062 0.2425 C 0 0 0 0 0 0 -3.6329 2.2373 0.2689 C 0 0 0 0 0 0 -2.5995 1.2879 0.2065 C 0 0 0 0 0 0 -1.2598 1.7123 0.1128 C 0 0 0 0 0 0 -0.1036 0.9530 0.0595 N 0 0 0 0 0 0 -0.0613 -0.0552 0.0772 H 0 0 0 0 0 0 -4.8023 4.9736 0.3533 Br 0 0 0 0 0 0 1.5548 4.1574 -0.1676 C 0 0 0 0 0 0 2.9122 3.7495 -0.2090 C 0 0 0 0 0 0 3.3009 2.4617 -0.1466 N 0 0 0 0 0 0 4.0817 4.7249 -0.3289 C 0 0 0 0 0 0 3.7124 6.2027 -0.6191 C 0 0 0 0 0 0 2.3717 6.5650 0.0555 C 0 0 0 0 0 0 1.2398 5.6033 -0.2979 C 0 0 0 0 0 0 0.1686 6.0668 -0.6764 O 0 0 0 0 0 0 4.8084 7.1286 -0.0518 C 0 0 0 0 0 0 3.6391 6.4330 -2.1465 C 0 0 0 0 0 0 3.8591 -2.2561 -2.4465 H 0 0 0 0 0 0 4.5924 -2.0025 -0.8667 H 0 0 0 0 0 0 2.9319 -2.5855 -0.9861 H 0 0 0 0 0 0 2.2531 -0.3934 -2.0394 H 0 0 0 0 0 0 3.8970 0.1791 -1.9199 H 0 0 0 0 0 0 3.7830 0.0466 0.5758 H 0 0 0 0 0 0 2.1511 -0.5576 0.4874 H 0 0 0 0 0 0 -1.7935 5.0855 0.1392 H 0 0 0 0 0 0 -4.6630 1.9220 0.3438 H 0 0 0 0 0 0 -2.8382 0.2352 0.2362 H 0 0 0 0 0 0 4.6052 4.6640 0.6263 H 0 0 0 0 0 0 4.7887 4.3518 -1.0717 H 0 0 0 0 0 0 2.4806 6.5537 1.1400 H 0 0 0 0 0 0 2.0697 7.5771 -0.2156 H 0 0 0 0 0 0 5.7839 6.9039 -0.4852 H 0 0 0 0 0 0 4.5920 8.1772 -0.2610 H 0 0 0 0 0 0 4.9016 7.0268 1.0304 H 0 0 0 0 0 0 2.9162 5.7708 -2.6253 H 0 0 0 0 0 0 3.3469 7.4572 -2.3820 H 0 0 0 0 0 0 4.6026 6.2523 -2.6250 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 18 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 16 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00752748 > 2.03118 > 0.000111491 > 1 > ZINC00752748-408 $$$$ ZINC00753184 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -6.9795 4.7508 -2.0776 C 0 0 0 0 0 0 -7.5352 5.1040 -0.6984 C 0 0 0 0 0 0 -8.8897 5.5039 -0.5611 C 0 0 0 0 0 0 -9.4250 5.7509 0.7241 C 0 0 0 0 0 0 -8.6118 5.6281 1.8743 C 0 0 0 0 0 0 -7.2566 5.2285 1.7433 C 0 0 0 0 0 0 -6.7047 5.0139 0.4513 C 0 0 0 0 0 0 -5.2176 4.6914 0.2978 C 0 0 0 0 0 0 -4.9876 3.2895 0.3428 O 0 0 0 0 0 0 -3.6965 2.8311 0.2048 C 0 0 0 0 0 0 -3.5118 1.4361 0.2359 C 0 0 0 0 0 0 -2.2285 0.8737 0.1014 C 0 0 0 0 0 0 -1.0992 1.6997 -0.0742 C 0 0 0 0 0 0 -1.2776 3.1034 -0.0947 C 0 0 0 0 0 0 -2.5628 3.6634 0.0399 C 0 0 0 0 0 0 0.1650 1.0579 -0.1881 N 0 0 0 0 0 0 1.3364 1.5486 -0.6290 C 0 0 0 0 0 0 1.5116 2.6908 -1.0432 O 0 0 0 0 0 0 2.5082 0.5766 -0.6140 C 0 0 0 0 0 0 -6.4013 5.0092 2.9906 C 0 0 0 0 0 0 -9.2069 5.9263 3.2464 C 0 0 0 0 0 0 -11.3849 6.2377 0.9230 Br 0 0 0 0 0 0 -9.7811 5.6694 -1.7873 C 0 0 0 0 0 0 -6.2131 3.9781 -2.0211 H 0 0 0 0 0 0 -7.7444 4.3405 -2.7353 H 0 0 0 0 0 0 -6.5496 5.6326 -2.5528 H 0 0 0 0 0 0 -4.6469 5.1967 1.0771 H 0 0 0 0 0 0 -4.8425 5.1101 -0.6362 H 0 0 0 0 0 0 -4.3692 0.7917 0.3641 H 0 0 0 0 0 0 -2.1261 -0.2010 0.1288 H 0 0 0 0 0 0 -0.4417 3.7773 -0.2062 H 0 0 0 0 0 0 -2.6461 4.7387 0.0146 H 0 0 0 0 0 0 0.1776 0.0823 0.0604 H 0 0 0 0 0 0 2.3119 -0.2707 -1.2709 H 0 0 0 0 0 0 3.4153 1.0720 -0.9621 H 0 0 0 0 0 0 2.6897 0.2088 0.3957 H 0 0 0 0 0 0 -5.8861 5.9293 3.2664 H 0 0 0 0 0 0 -6.9942 4.6754 3.8410 H 0 0 0 0 0 0 -5.6582 4.2262 2.8410 H 0 0 0 0 0 0 -8.4741 6.3774 3.9142 H 0 0 0 0 0 0 -10.0276 6.6392 3.1945 H 0 0 0 0 0 0 -9.5802 5.0094 3.7025 H 0 0 0 0 0 0 -9.2224 6.0437 -2.6441 H 0 0 0 0 0 0 -10.2358 4.7154 -2.0541 H 0 0 0 0 0 0 -10.5781 6.3924 -1.6240 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 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC00753184 > 10.0279 > 0.000121518 > 1 > ZINC00753184-409 $$$$ ZINC00753799 3D Structure written by MMmdl. 40 44 0 0 1 0 999 V2000 -0.9795 2.4649 -0.6005 C 0 0 0 0 0 0 0.2505 1.5972 -0.4524 C 0 0 0 0 0 0 0.0259 0.3245 -0.1325 N 0 0 0 0 0 0 1.0709 -0.5112 0.0204 C 0 0 0 0 0 0 2.3878 -0.0336 -0.1602 C 0 0 0 0 0 0 3.7038 -0.6339 -0.0851 C 0 0 0 0 0 0 4.6818 0.2633 -0.3420 C 0 0 0 0 0 0 4.1516 1.8743 -0.7032 S 0 0 0 0 0 0 2.4719 1.3571 -0.4966 C 0 0 0 0 0 0 1.4171 2.2063 -0.6495 N 0 0 0 0 0 0 6.0459 -0.2960 -0.2770 C 0 0 0 0 0 0 5.7837 -1.8085 -0.0511 C 0 0 0 0 0 0 4.2600 -1.9838 0.2056 C 0 0 0 0 0 0 0.8313 -1.7987 0.3285 N 0 0 0 0 0 0 -0.2656 -2.5829 0.3366 C 0 0 0 0 0 0 -1.4933 -2.1479 0.8757 C 0 0 0 0 0 0 -2.5929 -3.0266 0.8603 C 0 0 0 0 0 0 -3.8371 -2.6220 1.3886 C 0 0 0 0 0 0 -4.9292 -3.5097 1.3682 C 0 0 0 0 0 0 -4.7752 -4.7969 0.8211 C 0 0 0 0 0 0 -3.5291 -5.1919 0.2961 C 0 0 0 0 0 0 -2.4226 -4.3215 0.3047 C 0 0 0 0 0 0 -1.2462 -4.7376 -0.2052 N 0 0 0 0 0 0 -0.2040 -3.8881 -0.1900 C 0 0 0 0 0 0 -1.2287 2.9230 0.3561 H 0 0 0 0 0 0 -0.8114 3.2579 -1.3295 H 0 0 0 0 0 0 -1.8339 1.8754 -0.9341 H 0 0 0 0 0 0 6.6004 -0.1085 -1.1972 H 0 0 0 0 0 0 6.5974 0.1420 0.5556 H 0 0 0 0 0 0 6.0555 -2.3529 -0.9563 H 0 0 0 0 0 0 6.3891 -2.2157 0.7594 H 0 0 0 0 0 0 3.8335 -2.7518 -0.4408 H 0 0 0 0 0 0 4.0706 -2.2675 1.2419 H 0 0 0 0 0 0 1.7015 -2.3085 0.3024 H 0 0 0 0 0 0 -1.5904 -1.1577 1.2944 H 0 0 0 0 0 0 -3.9566 -1.6335 1.8078 H 0 0 0 0 0 0 -5.8854 -3.2037 1.7715 H 0 0 0 0 0 0 -5.6113 -5.4816 0.8031 H 0 0 0 0 0 0 -3.4069 -6.1777 -0.1246 H 0 0 0 0 0 0 0.7139 -4.2692 -0.6137 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 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 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 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 M END > ZINC00753799 > -45.3732 > 0.000163498 > 1 > ZINC00753799-410 $$$$ ZINC00758120 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.5029 0.7973 -0.0482 C 0 0 0 0 0 0 -0.6813 1.4497 1.1156 C 0 0 0 0 0 0 -0.8285 0.6290 2.2398 N 0 0 0 0 0 0 -1.6102 0.9708 3.1863 C 0 0 0 0 0 0 -2.4245 2.2752 3.1145 C 0 0 2 0 0 0 -1.5660 3.4151 2.4971 C 0 0 2 0 0 0 -2.2699 4.1697 2.1421 H 0 0 0 0 0 0 -0.8154 2.9162 1.2566 C 0 0 0 0 0 0 -0.3006 3.8330 0.3953 C 0 0 0 0 0 0 0.4402 3.5123 -0.6785 O 0 0 0 0 0 0 -0.5101 5.1695 0.6541 O 0 0 0 0 0 0 0.0653 6.1207 -0.2321 C 0 0 0 0 0 0 -0.6436 4.1025 3.5135 C 0 0 0 0 0 0 0.5818 3.5122 3.8995 C 0 0 0 0 0 0 1.4186 4.1527 4.8337 C 0 0 0 0 0 0 1.0387 5.3907 5.3865 C 0 0 0 0 0 0 -0.1767 5.9874 5.0039 C 0 0 0 0 0 0 -1.0136 5.3462 4.0717 C 0 0 0 0 0 0 -0.7189 7.7644 5.7939 Br 0 0 0 0 0 0 -3.1909 2.6897 4.3906 C 0 0 0 0 0 0 -3.8391 3.7349 4.4154 O 0 0 0 0 0 0 -3.2103 1.7671 5.6094 C 0 0 0 0 0 0 -1.9571 0.8917 5.6912 C 0 0 0 0 0 0 -1.7669 0.0806 4.4063 C 0 0 0 0 0 0 -3.2131 2.0681 2.3912 H 0 0 0 0 0 0 -0.4408 -0.2810 -0.0704 H 0 0 0 0 0 0 -0.4309 1.3004 -0.9988 H 0 0 0 0 0 0 0.7594 4.3142 -1.0569 H 0 0 0 0 0 0 1.1539 6.0486 -0.2428 H 0 0 0 0 0 0 -0.3165 6.0045 -1.2475 H 0 0 0 0 0 0 -0.1938 7.1246 0.1042 H 0 0 0 0 0 0 0.8895 2.5657 3.4765 H 0 0 0 0 0 0 2.3540 3.6960 5.1224 H 0 0 0 0 0 0 1.6775 5.8873 6.1016 H 0 0 0 0 0 0 -1.9466 5.8142 3.7921 H 0 0 0 0 0 0 -3.3011 2.3781 6.5080 H 0 0 0 0 0 0 -4.1052 1.1472 5.5556 H 0 0 0 0 0 0 -1.0788 1.5140 5.8752 H 0 0 0 0 0 0 -2.0383 0.2169 6.5436 H 0 0 0 0 0 0 -2.6127 -0.5889 4.2463 H 0 0 0 0 0 0 -0.8838 -0.5532 4.5021 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 2 2 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 24 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 29 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 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 19 1 0 0 0 18 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00758120 > 6_S_8_13_5_7 > 39.6065 > 4.86239e-05 > 1 > 5_S_20_4_6_25 > 6_S_8_13_5_7 > 5_S_20_4_6_25 > 6_S_8_13_5_7 > ZINC00758120-411 $$$$ ZINC00799331 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.8221 0.3217 1.8763 C 0 0 0 0 0 0 -2.1386 1.4482 0.9063 C 0 0 0 0 0 0 -3.4392 1.9961 0.8934 C 0 0 0 0 0 0 -3.7645 3.0406 0.0096 C 0 0 0 0 0 0 -2.7906 3.5418 -0.8710 C 0 0 0 0 0 0 -1.4910 3.0017 -0.8666 C 0 0 0 0 0 0 -1.1493 1.9571 0.0274 C 0 0 0 0 0 0 0.1417 1.3618 0.0569 N 0 0 0 0 0 0 1.3149 1.8309 -0.3992 C 0 0 0 0 0 0 1.4950 2.9568 -0.8596 O 0 0 0 0 0 0 2.4710 0.8933 -0.2002 C 0 0 0 0 0 0 2.3170 -0.5029 -0.3552 C 0 0 0 0 0 0 3.4138 -1.3684 -0.1735 C 0 0 0 0 0 0 4.6935 -0.8600 0.1583 C 0 0 0 0 0 0 4.8407 0.5404 0.2930 C 0 0 0 0 0 0 3.7461 1.4070 0.1106 C 0 0 0 0 0 0 5.9164 -1.7727 0.3634 C 0 0 0 0 0 0 6.4706 -1.5797 1.7888 C 0 0 0 0 0 0 5.5861 -3.2709 0.1878 C 0 0 0 0 0 0 7.0072 -1.4098 -0.6633 C 0 0 0 0 0 0 -5.7405 3.8601 0.0022 I 0 0 0 0 0 0 -0.9898 0.5977 2.5248 H 0 0 0 0 0 0 -2.6767 0.0942 2.5143 H 0 0 0 0 0 0 -1.5593 -0.5874 1.3348 H 0 0 0 0 0 0 -4.1997 1.6203 1.5620 H 0 0 0 0 0 0 -3.0407 4.3405 -1.5535 H 0 0 0 0 0 0 -0.7730 3.4031 -1.5662 H 0 0 0 0 0 0 0.2097 0.4775 0.5310 H 0 0 0 0 0 0 1.3612 -0.9243 -0.6308 H 0 0 0 0 0 0 3.2447 -2.4258 -0.3041 H 0 0 0 0 0 0 5.8026 0.9673 0.5345 H 0 0 0 0 0 0 3.8852 2.4748 0.2113 H 0 0 0 0 0 0 5.7129 -1.8098 2.5388 H 0 0 0 0 0 0 7.3256 -2.2300 1.9761 H 0 0 0 0 0 0 6.8035 -0.5572 1.9662 H 0 0 0 0 0 0 5.2195 -3.4879 -0.8162 H 0 0 0 0 0 0 6.4693 -3.8915 0.3428 H 0 0 0 0 0 0 4.8344 -3.6046 0.9041 H 0 0 0 0 0 0 7.3529 -0.3823 -0.5508 H 0 0 0 0 0 0 7.8815 -2.0535 -0.5619 H 0 0 0 0 0 0 6.6369 -1.5177 -1.6836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 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 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC00799331 > 2.15894 > 0.000136365 > 1 > ZINC00799331-412 $$$$ ZINC00807683 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.0366 2.1888 1.0521 C 0 0 0 0 0 0 0.1102 1.3755 0.4913 C 0 0 0 0 0 0 0.0735 -0.0320 0.3496 C 0 0 0 0 0 0 -0.8838 -1.0277 0.6414 C 0 0 0 0 0 0 -0.3898 -2.2943 0.2857 N 0 0 0 0 0 0 0.8912 -2.0471 -0.2362 C 0 0 0 0 0 0 1.1785 -0.6653 -0.1879 C 0 0 0 0 0 0 2.2910 0.1279 -0.5570 C 0 0 0 0 0 0 2.2761 1.4738 -0.3953 N 0 0 0 0 0 0 1.2017 2.0883 0.1192 N 0 0 0 0 0 0 3.5659 -0.4404 -1.1425 C 0 0 0 0 0 0 1.8217 -3.0825 -0.7914 C 0 0 0 0 0 0 -1.0400 -3.5403 0.4237 C 0 0 0 0 0 0 -2.2409 -3.7955 -0.0946 N 0 0 0 0 0 0 -2.7143 -5.0881 0.1652 C 0 0 0 0 0 0 -1.8113 -5.8284 0.9077 C 0 0 0 0 0 0 -0.3786 -4.9075 1.2979 S 0 0 0 0 0 0 -1.9090 -7.2420 1.3844 C 0 0 0 0 0 0 -4.0310 -5.4344 -0.3790 C 0 0 0 0 0 0 -4.8024 -4.6898 -1.2374 C 0 0 0 0 0 0 -6.0399 -5.3134 -1.5754 C 0 0 0 0 0 0 -6.2028 -6.5310 -0.9692 C 0 0 0 0 0 0 -4.8340 -6.9335 0.0314 S 0 0 0 0 0 0 -2.2244 -0.7560 1.2544 C 0 0 0 0 0 0 -1.1895 1.9521 2.1039 H 0 0 0 0 0 0 -0.8295 3.2568 0.9766 H 0 0 0 0 0 0 -1.9529 1.9888 0.4991 H 0 0 0 0 0 0 3.3811 -0.8314 -2.1419 H 0 0 0 0 0 0 4.3340 0.3297 -1.2218 H 0 0 0 0 0 0 3.9576 -1.2347 -0.5092 H 0 0 0 0 0 0 2.6731 -3.2371 -0.1288 H 0 0 0 0 0 0 1.3256 -4.0431 -0.9231 H 0 0 0 0 0 0 2.1918 -2.7915 -1.7734 H 0 0 0 0 0 0 -0.9922 -7.5563 1.8837 H 0 0 0 0 0 0 -2.7272 -7.3568 2.0955 H 0 0 0 0 0 0 -2.0787 -7.9232 0.5504 H 0 0 0 0 0 0 -4.5159 -3.7243 -1.6291 H 0 0 0 0 0 0 -6.7542 -4.8509 -2.2417 H 0 0 0 0 0 0 -7.0366 -7.2144 -1.0458 H 0 0 0 0 0 0 -2.8647 -0.2110 0.5613 H 0 0 0 0 0 0 -2.7440 -1.6758 1.5200 H 0 0 0 0 0 0 -2.1275 -0.1763 2.1712 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 10 2 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00807683 > 43.4473 > 6.3705e-05 > 1 > ZINC00807683-413 $$$$ ZINC00811068 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.4385 -0.8140 -3.1179 C 0 0 0 0 0 0 -4.4047 0.0476 -3.8786 C 0 0 0 0 0 0 -4.4761 1.5141 -3.4031 C 0 0 0 0 0 0 -3.8807 1.7496 -2.0144 C 0 0 0 0 0 0 -2.9435 0.9295 -1.4670 C 0 0 0 0 0 0 -2.3198 1.0989 -0.0844 C 0 0 2 0 0 0 -2.0918 0.0968 0.2813 H 0 0 0 0 0 0 -3.2399 1.6055 0.9191 N 0 0 0 0 0 0 -3.7878 2.8304 0.9330 C 0 0 0 0 0 0 -3.8247 3.4975 2.1759 C 0 0 0 0 0 0 -4.3732 4.7874 2.2857 C 0 0 0 0 0 0 -4.8992 5.4193 1.1471 C 0 0 0 0 0 0 -4.8778 4.7556 -0.0931 C 0 0 0 0 0 0 -4.3263 3.4618 -0.2229 C 0 0 0 0 0 0 -4.4057 2.9159 -1.4589 N 0 0 0 0 0 0 -0.9987 1.8637 -0.0987 C 0 0 0 0 0 0 -0.8804 3.1155 -0.7416 C 0 0 0 0 0 0 0.3459 3.8075 -0.7342 C 0 0 0 0 0 0 1.4671 3.2556 -0.0870 C 0 0 0 0 0 0 1.3556 2.0066 0.5592 C 0 0 0 0 0 0 0.1270 1.3171 0.5530 C 0 0 0 0 0 0 2.9884 4.1581 -0.1033 S 0 0 0 0 0 0 4.2972 3.0780 0.5366 C 0 0 0 0 0 0 -2.4753 -0.2699 -2.2232 C 0 0 0 0 0 0 -1.6924 -1.1070 -1.7695 O 0 0 0 0 0 0 -2.9699 -0.4698 -3.6574 C 0 0 0 0 0 0 -4.7350 -0.0193 -5.3816 C 0 0 0 0 0 0 -6.4566 -0.4746 -3.3119 H 0 0 0 0 0 0 -5.3816 -1.8606 -3.4197 H 0 0 0 0 0 0 -5.2945 -0.7803 -2.0374 H 0 0 0 0 0 0 -5.5084 1.8669 -3.4423 H 0 0 0 0 0 0 -3.9133 2.1436 -4.0949 H 0 0 0 0 0 0 -3.0328 1.2444 1.8356 H 0 0 0 0 0 0 -3.4194 3.0294 3.0606 H 0 0 0 0 0 0 -4.3875 5.2898 3.2421 H 0 0 0 0 0 0 -5.3225 6.4105 1.2243 H 0 0 0 0 0 0 -5.2951 5.2585 -0.9525 H 0 0 0 0 0 0 -5.0144 3.4323 -2.0726 H 0 0 0 0 0 0 -1.7314 3.5519 -1.2414 H 0 0 0 0 0 0 0.4267 4.7649 -1.2274 H 0 0 0 0 0 0 2.1980 1.5634 1.0651 H 0 0 0 0 0 0 0.0528 0.3596 1.0475 H 0 0 0 0 0 0 4.1129 2.8265 1.5811 H 0 0 0 0 0 0 4.3538 2.1583 -0.0461 H 0 0 0 0 0 0 5.2606 3.5838 0.4733 H 0 0 0 0 0 0 -2.9032 -1.5286 -3.9084 H 0 0 0 0 0 0 -2.2754 0.0524 -4.3154 H 0 0 0 0 0 0 -4.0337 0.5700 -5.9739 H 0 0 0 0 0 0 -4.6920 -1.0441 -5.7528 H 0 0 0 0 0 0 -5.7361 0.3614 -5.5878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC00811068 > 6_R_8_5_16_7 > 43.1601 > 4.99536e-05 > 1 > 6_R_8_5_16_7 > 6_R_8_5_16_7 > ZINC00811068-414 $$$$ ZINC00816104 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.1121 4.9059 -3.3329 C 0 0 0 0 0 0 -2.6144 5.1342 -1.8890 C 0 0 0 0 0 0 -2.6612 3.7875 -1.1263 C 0 0 0 0 0 0 -1.2887 3.3039 -0.6717 C 0 0 0 0 0 0 -0.2126 4.1081 -0.5176 C 0 0 0 0 0 0 1.1361 3.5588 -0.0554 C 0 0 2 0 0 0 1.8698 3.8691 -0.8009 H 0 0 0 0 0 0 1.1637 2.0290 -0.0447 C 0 0 0 0 0 0 2.3756 1.3472 0.1801 C 0 0 0 0 0 0 2.4131 -0.0680 0.2299 C 0 0 0 0 0 0 1.2194 -0.8040 0.0486 C 0 0 0 0 0 0 0.0017 -0.1145 -0.1792 C 0 0 0 0 0 0 -0.0284 1.2922 -0.2291 C 0 0 0 0 0 0 -1.1913 1.9352 -0.4620 N 0 0 0 0 0 0 1.3191 -2.1796 0.1072 O 0 0 0 0 0 0 0.1426 -2.9553 -0.0605 C 0 0 0 0 0 0 3.5666 -0.7914 0.4515 O 0 0 0 0 0 0 4.7710 -0.0847 0.7067 C 0 0 0 0 0 0 1.5585 4.1115 1.3046 C 0 0 0 0 0 0 0.8446 3.7546 2.4703 C 0 0 0 0 0 0 1.2346 4.2622 3.7251 C 0 0 0 0 0 0 2.3369 5.1316 3.8218 C 0 0 0 0 0 0 3.0493 5.4942 2.6636 C 0 0 0 0 0 0 2.6624 4.9858 1.4079 C 0 0 0 0 0 0 2.7106 5.6194 5.0277 F 0 0 0 0 0 0 -0.3058 5.5517 -0.8413 C 0 0 0 0 0 0 0.6679 6.3033 -0.8979 O 0 0 0 0 0 0 -1.6962 6.1250 -1.1324 C 0 0 0 0 0 0 -4.0341 5.7267 -1.9631 C 0 0 0 0 0 0 -2.7852 4.2518 -3.8885 H 0 0 0 0 0 0 -2.0458 5.8454 -3.8831 H 0 0 0 0 0 0 -1.1250 4.4435 -3.3616 H 0 0 0 0 0 0 -3.1577 3.0228 -1.7260 H 0 0 0 0 0 0 -3.2630 3.9048 -0.2234 H 0 0 0 0 0 0 3.2665 1.9379 0.3249 H 0 0 0 0 0 0 -0.9202 -0.6542 -0.3226 H 0 0 0 0 0 0 -2.0152 1.3676 -0.6005 H 0 0 0 0 0 0 -0.5940 -2.7354 0.7133 H 0 0 0 0 0 0 -0.3031 -2.7964 -1.0433 H 0 0 0 0 0 0 0.3965 -4.0123 0.0182 H 0 0 0 0 0 0 5.5737 -0.7988 0.8901 H 0 0 0 0 0 0 5.0633 0.5265 -0.1482 H 0 0 0 0 0 0 4.6837 0.5469 1.5919 H 0 0 0 0 0 0 -0.0022 3.0864 2.4020 H 0 0 0 0 0 0 0.6908 3.9871 4.6165 H 0 0 0 0 0 0 3.8901 6.1671 2.7420 H 0 0 0 0 0 0 3.2083 5.2814 0.5234 H 0 0 0 0 0 0 -1.5843 7.0505 -1.6976 H 0 0 0 0 0 0 -2.1426 6.3951 -0.1754 H 0 0 0 0 0 0 -4.4423 5.9169 -0.9696 H 0 0 0 0 0 0 -4.0422 6.6741 -2.5038 H 0 0 0 0 0 0 -4.7223 5.0525 -2.4746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00816104 > 6_S_5_8_19_7 > 40.7429 > 3.94092e-05 > 1 > 6_S_5_8_19_7 > 6_S_5_8_19_7 > ZINC00816104-415 $$$$ ZINC00816652 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -0.3420 1.4703 -0.2659 C 0 0 0 0 0 0 -1.2999 2.2988 0.3443 C 0 0 0 0 0 0 -0.9595 3.6155 0.7018 C 0 0 0 0 0 0 0.3383 4.0974 0.4458 C 0 0 0 0 0 0 1.3380 3.2799 -0.1732 C 0 0 0 0 0 0 0.9534 1.9617 -0.5170 C 0 0 0 0 0 0 2.5903 3.9856 -0.3362 C 0 0 0 0 0 0 2.5341 5.2773 0.1368 C 0 0 0 0 0 0 0.9737 5.6951 0.8074 S 0 0 0 0 0 0 3.5775 6.3249 0.2038 C 0 0 0 0 0 0 4.7612 6.0288 0.3545 O 0 0 0 0 0 0 3.1499 7.5872 0.0456 N 0 0 0 0 0 0 3.9486 8.6815 0.0726 N 0 0 0 0 0 0 3.4304 9.8526 -0.0659 C 0 0 0 0 0 0 1.9539 10.1767 -0.2642 C 0 0 0 0 0 0 1.7950 10.9381 -1.6029 C 0 0 0 0 0 0 2.6557 12.2248 -1.5837 C 0 0 1 0 0 0 2.1947 13.1352 -0.4231 C 0 0 0 0 0 0 2.3550 12.3836 0.9177 C 0 0 1 0 0 0 1.4948 11.0966 0.8934 C 0 0 0 0 0 0 3.8411 11.9992 1.1188 C 0 0 0 0 0 0 4.3084 11.0839 -0.0388 C 0 0 0 0 0 0 4.1413 11.8404 -1.3788 C 0 0 0 0 0 0 3.9151 3.1987 -1.0647 Cl 0 0 0 0 0 0 -0.5992 0.4566 -0.5411 H 0 0 0 0 0 0 -2.2949 1.9214 0.5392 H 0 0 0 0 0 0 -1.6890 4.2573 1.1737 H 0 0 0 0 0 0 1.6871 1.3216 -0.9845 H 0 0 0 0 0 0 2.1667 7.7570 -0.0871 H 0 0 0 0 0 0 1.3258 9.2877 -0.2831 H 0 0 0 0 0 0 2.0918 10.3005 -2.4375 H 0 0 0 0 0 0 0.7471 11.1900 -1.7708 H 0 0 0 0 0 0 2.5430 12.7548 -2.5305 H 0 0 0 0 0 0 1.1556 13.4348 -0.5671 H 0 0 0 0 0 0 2.7788 14.0567 -0.4114 H 0 0 0 0 0 0 2.0299 13.0259 1.7374 H 0 0 0 0 0 0 1.5765 10.5725 1.8472 H 0 0 0 0 0 0 0.4409 11.3518 0.7762 H 0 0 0 0 0 0 3.9748 11.4930 2.0765 H 0 0 0 0 0 0 4.4607 12.8957 1.1611 H 0 0 0 0 0 0 5.3539 10.8060 0.1045 H 0 0 0 0 0 0 4.7669 12.7338 -1.3854 H 0 0 0 0 0 0 4.4895 11.2206 -2.2070 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 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00816652 > 48.6158 > 7.92281e-05 > 1 > 17_S_16_23_18_33 > 19_R_20_21_18_36 > 17_S_16_23_18_33 > 19_R_20_21_18_36 > ZINC00816652-416 $$$$ ZINC00820847 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.6662 0.4860 1.3772 C 0 0 0 0 0 0 2.1720 0.4433 1.0478 C 0 0 0 0 0 0 1.4417 0.9475 2.1526 O 0 0 0 0 0 0 0.0985 1.0000 2.0924 C 0 0 0 0 0 0 -0.5485 0.5994 1.1233 O 0 0 0 0 0 0 -0.5332 1.5790 3.3113 C 0 0 0 0 0 0 -0.0222 1.4895 4.5640 C 0 0 0 0 0 0 -0.7424 2.0302 5.6347 N 0 0 0 0 0 0 -1.9888 2.5606 5.5889 C 0 0 0 0 0 0 -2.7648 3.1256 6.9317 S 0 0 0 0 0 0 -2.5710 2.5209 4.3653 N 0 0 0 0 0 0 -1.8642 2.2997 3.0934 C 0 0 1 0 0 0 -2.5058 1.6227 2.5349 H 0 0 0 0 0 0 -1.6915 3.6196 2.3336 C 0 0 0 0 0 0 -1.0780 4.7102 3.0065 C 0 0 0 0 0 0 -0.8935 5.9554 2.3751 C 0 0 0 0 0 0 -1.3299 6.1025 1.0516 C 0 0 0 0 0 0 -1.9273 5.0327 0.3840 C 0 0 0 0 0 0 -2.1275 3.7679 0.9836 C 0 0 0 0 0 0 -2.7423 2.7858 0.1626 C 0 0 0 0 0 0 -3.1306 3.0648 -1.1681 C 0 0 0 0 0 0 -2.9179 4.3408 -1.7260 C 0 0 0 0 0 0 -2.3085 5.3222 -0.9290 C 0 0 0 0 0 0 -1.9349 6.7610 -1.2038 C 0 0 0 0 0 0 -1.2915 7.2727 0.0955 C 0 0 0 0 0 0 1.2666 0.8104 5.0094 C 0 0 0 0 0 0 3.8915 -0.1199 2.2549 H 0 0 0 0 0 0 4.2572 0.1036 0.5451 H 0 0 0 0 0 0 3.9931 1.5064 1.5788 H 0 0 0 0 0 0 1.9630 1.0433 0.1608 H 0 0 0 0 0 0 1.8621 -0.5806 0.8334 H 0 0 0 0 0 0 -0.3124 1.9924 6.5475 H 0 0 0 0 0 0 -3.5167 2.8705 4.3083 H 0 0 0 0 0 0 -0.7417 4.5970 4.0264 H 0 0 0 0 0 0 -0.4290 6.7776 2.8998 H 0 0 0 0 0 0 -2.9201 1.7872 0.5276 H 0 0 0 0 0 0 -3.5914 2.2901 -1.7634 H 0 0 0 0 0 0 -3.2131 4.5568 -2.7423 H 0 0 0 0 0 0 -1.2389 6.8117 -2.0414 H 0 0 0 0 0 0 -2.8262 7.3340 -1.4606 H 0 0 0 0 0 0 -1.8474 8.1127 0.5127 H 0 0 0 0 0 0 -0.2604 7.5876 -0.0663 H 0 0 0 0 0 0 2.1337 1.3578 4.6380 H 0 0 0 0 0 0 1.3499 0.7575 6.0956 H 0 0 0 0 0 0 1.3134 -0.2098 4.6266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00820847 > 12_S_11_6_14_13 > 46.174 > 6.91242e-05 > 1 > 12_S_11_6_14_13 > 12_S_11_6_14_13 > ZINC00820847-417 $$$$ ZINC00837140 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.8713 2.5421 -2.9470 C 0 0 0 0 0 0 -1.6444 3.1487 -1.5488 C 0 0 0 0 0 0 -1.7027 2.1461 -0.3408 C 0 0 1 0 0 0 -1.1704 0.7657 -0.7155 C 0 0 0 0 0 0 0.1571 0.5471 -0.7694 C 0 0 0 0 0 0 1.1493 1.7165 -0.6163 C 0 0 1 0 0 0 0.9535 2.3221 -1.4984 H 0 0 0 0 0 0 0.7330 2.5701 0.6167 C 0 0 2 0 0 0 1.1187 2.0397 1.4904 H 0 0 0 0 0 0 -0.8112 2.6110 0.8340 C 0 0 1 0 0 0 -0.9277 1.8484 1.6089 H 0 0 0 0 0 0 -1.5352 3.8116 1.4352 C 0 0 0 0 0 0 -3.0285 3.4543 1.2470 C 0 0 0 0 0 0 -3.1027 2.1712 0.3655 C 0 0 1 0 0 0 -4.2856 2.1663 -0.5213 C 0 0 0 0 0 0 -5.2711 2.1659 -1.2430 C 0 0 0 0 0 0 -6.4451 2.1684 -2.1278 C 0 0 0 0 0 0 -3.2149 1.0744 1.2565 O 0 0 0 0 0 0 1.4563 3.9176 0.6090 C 0 0 0 0 0 0 2.9644 3.6612 0.7016 C 0 0 0 0 0 0 3.4765 2.7697 -0.4228 C 0 0 0 0 0 0 4.5803 3.1405 -1.1078 C 0 0 0 0 0 0 5.1760 2.2965 -2.1473 C 0 0 0 0 0 0 6.0972 2.6742 -2.8665 O 0 0 0 0 0 0 4.6316 0.8845 -2.3000 C 0 0 0 0 0 0 3.1160 0.8730 -2.0727 C 0 0 0 0 0 0 2.6900 1.4635 -0.6954 C 0 0 2 0 0 0 2.9665 0.7646 0.0956 H 0 0 0 0 0 0 0.8048 -1.0508 -0.8778 Cl 0 0 0 0 0 0 -1.9029 3.3261 -3.7040 H 0 0 0 0 0 0 -1.0666 1.8611 -3.2250 H 0 0 0 0 0 0 -2.8092 1.9914 -3.0069 H 0 0 0 0 0 0 -2.3621 3.9560 -1.4027 H 0 0 0 0 0 0 -0.6921 3.6736 -1.5654 H 0 0 0 0 0 0 -1.8742 -0.0502 -0.7813 H 0 0 0 0 0 0 -1.2762 3.9621 2.4836 H 0 0 0 0 0 0 -1.2919 4.7247 0.8913 H 0 0 0 0 0 0 -3.5267 4.2985 0.7668 H 0 0 0 0 0 0 -3.5263 3.3138 2.2077 H 0 0 0 0 0 0 -7.2215 2.8100 -1.7108 H 0 0 0 0 0 0 -6.1638 2.5423 -3.1124 H 0 0 0 0 0 0 -6.8347 1.1553 -2.2289 H 0 0 0 0 0 0 -4.0833 0.7113 1.1719 H 0 0 0 0 0 0 1.1461 4.5231 1.4610 H 0 0 0 0 0 0 1.2135 4.4857 -0.2896 H 0 0 0 0 0 0 3.1993 3.1773 1.6507 H 0 0 0 0 0 0 3.4963 4.6136 0.7074 H 0 0 0 0 0 0 5.0893 4.0655 -0.8827 H 0 0 0 0 0 0 5.1322 0.2365 -1.5809 H 0 0 0 0 0 0 4.8728 0.5123 -3.2959 H 0 0 0 0 0 0 2.7819 -0.1510 -2.2051 H 0 0 0 0 0 0 2.6431 1.4414 -2.8755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 10 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 3 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 M END > ZINC00837140 > 3_S_14_4_10_2 > 6_S_5_27_8_7 > 8_S_6_10_19_9 > 10_R_3_8_12_11 > 14_R_18_3_15_13 > 27_R_21_6_26_28 > 53.4349 > 0.000143585 > 1 > 3_S_14_4_10_2 > 6_S_5_27_8_7 > 8_S_6_10_19_9 > 10_R_3_8_12_11 > 14_R_18_3_15_13 > 27_R_21_6_26_28 > 3_S_14_4_10_2 > 6_S_5_27_8_7 > 8_S_6_10_19_9 > 10_R_3_8_12_11 > 14_R_18_3_15_13 > 27_R_21_6_26_28 > ZINC00837140-418 $$$$ ZINC00842947 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.3223 0.9996 1.8377 C 0 0 0 0 0 0 -1.6046 1.6757 0.5298 C 0 0 0 0 0 0 -2.1953 1.1674 -0.6011 C 0 0 0 0 0 0 -2.2637 2.2284 -1.5107 N 0 0 0 0 0 0 -2.7520 2.3409 -2.7864 C 0 0 0 0 0 0 -2.6673 3.5381 -3.4547 C 0 0 0 0 0 0 -2.0760 4.6620 -2.8370 C 0 0 0 0 0 0 -1.5784 4.5668 -1.5590 C 0 0 0 0 0 0 -1.6609 3.3375 -0.8579 C 0 0 0 0 0 0 -1.2551 3.0047 0.3617 N 0 0 0 0 0 0 -3.3878 3.6928 -5.3327 Br 0 0 0 0 0 0 -2.7470 -0.1648 -0.9187 C 0 0 0 0 0 0 -3.7057 -0.2962 -1.6762 O 0 0 0 0 0 0 -2.0891 -1.1971 -0.3760 N 0 0 0 0 0 0 -2.4314 -2.4977 -0.5445 N 0 0 0 0 0 0 -1.7393 -3.4205 0.0310 C 0 0 0 0 0 0 -0.5367 -3.0984 0.9050 C 0 0 0 0 0 0 0.2338 -4.3185 1.4481 C 0 0 0 0 0 0 0.9212 -5.1741 0.3690 C 0 0 0 0 0 0 -0.0023 -6.2239 -0.2655 C 0 0 0 0 0 0 -1.1777 -5.6361 -1.0612 C 0 0 0 0 0 0 -2.1810 -4.8442 -0.2029 C 0 0 0 0 0 0 -2.1479 0.3547 2.1399 H 0 0 0 0 0 0 -0.4198 0.3915 1.7824 H 0 0 0 0 0 0 -1.1753 1.7279 2.6362 H 0 0 0 0 0 0 -3.2027 1.4637 -3.2353 H 0 0 0 0 0 0 -2.0153 5.6031 -3.3758 H 0 0 0 0 0 0 -1.1203 5.4148 -1.0641 H 0 0 0 0 0 0 -1.2794 -1.0277 0.1963 H 0 0 0 0 0 0 0.1613 -2.4705 0.3497 H 0 0 0 0 0 0 -0.8722 -2.5059 1.7571 H 0 0 0 0 0 0 -0.4063 -4.9364 2.0794 H 0 0 0 0 0 0 1.0095 -3.9394 2.1147 H 0 0 0 0 0 0 1.7561 -5.7033 0.8308 H 0 0 0 0 0 0 1.3638 -4.5391 -0.3999 H 0 0 0 0 0 0 -0.3803 -6.8964 0.5059 H 0 0 0 0 0 0 0.5909 -6.8485 -0.9351 H 0 0 0 0 0 0 -1.7117 -6.4668 -1.5244 H 0 0 0 0 0 0 -0.8143 -5.0262 -1.8905 H 0 0 0 0 0 0 -2.3712 -5.3478 0.7449 H 0 0 0 0 0 0 -3.1407 -4.8413 -0.7237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 11 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 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00842947 > -2.68835 > 9.76295e-05 > 1 > ZINC00842947-419 $$$$ ZINC00844848 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.6626 4.7701 0.8084 C 0 0 0 0 0 0 -1.5825 3.6258 0.4053 C 0 0 0 0 0 0 -1.2336 2.3574 0.0855 C 0 0 0 0 0 0 -2.3288 1.3530 -0.2981 C 0 0 2 0 0 0 -2.0927 1.1143 -1.3276 H 0 0 0 0 0 0 -3.6611 1.9710 -0.3780 N 0 0 0 0 0 0 -3.9872 3.2069 0.0720 C 0 0 0 0 0 0 -5.5481 3.7397 0.1571 S 0 0 0 0 0 0 -2.9302 3.9977 0.3773 N 0 0 0 0 0 0 -2.3678 0.0832 0.5766 C 0 0 0 0 0 0 -2.2344 -1.2266 0.0190 C 0 0 0 0 0 0 -2.0761 -1.4656 -1.3724 C 0 0 0 0 0 0 -1.9315 -2.7717 -1.8773 C 0 0 0 0 0 0 -1.9460 -3.8727 -1.0062 C 0 0 0 0 0 0 -2.1093 -3.6630 0.3729 C 0 0 0 0 0 0 -2.2537 -2.3561 0.8827 C 0 0 0 0 0 0 -2.4154 -2.1910 2.2680 C 0 0 0 0 0 0 -2.5627 -0.9085 2.8132 C 0 0 0 0 0 0 -2.5440 0.2341 1.9805 C 0 0 0 0 0 0 -2.6760 1.5118 2.4834 O 0 0 0 0 0 0 -3.0977 1.6816 3.8283 C 0 0 0 0 0 0 0.1817 1.8804 0.0861 C 0 0 0 0 0 0 1.1109 2.4390 0.6726 O 0 0 0 0 0 0 0.3342 0.7364 -0.6195 O 0 0 0 0 0 0 1.5698 0.0353 -0.6334 C 0 0 0 0 0 0 1.5596 -1.0218 0.4803 C 0 0 0 0 0 0 1.7286 -0.5976 -2.0205 C 0 0 0 0 0 0 0.0974 4.9359 0.0441 H 0 0 0 0 0 0 -1.2035 5.7066 0.9482 H 0 0 0 0 0 0 -0.1575 4.5351 1.7461 H 0 0 0 0 0 0 -4.4329 1.3700 -0.6258 H 0 0 0 0 0 0 -3.1527 4.9386 0.6663 H 0 0 0 0 0 0 -2.0563 -0.6765 -2.1032 H 0 0 0 0 0 0 -1.8103 -2.9280 -2.9396 H 0 0 0 0 0 0 -1.8364 -4.8752 -1.3941 H 0 0 0 0 0 0 -2.1239 -4.5135 1.0390 H 0 0 0 0 0 0 -2.4294 -3.0496 2.9232 H 0 0 0 0 0 0 -2.6818 -0.8294 3.8824 H 0 0 0 0 0 0 -4.0327 1.1551 4.0251 H 0 0 0 0 0 0 -2.3342 1.3446 4.5302 H 0 0 0 0 0 0 -3.2717 2.7412 4.0153 H 0 0 0 0 0 0 2.4038 0.7210 -0.4747 H 0 0 0 0 0 0 0.7410 -1.7299 0.3476 H 0 0 0 0 0 0 2.4919 -1.5860 0.4948 H 0 0 0 0 0 0 1.4400 -0.5575 1.4596 H 0 0 0 0 0 0 1.7283 0.1653 -2.7992 H 0 0 0 0 0 0 2.6675 -1.1463 -2.0952 H 0 0 0 0 0 0 0.9164 -1.2935 -2.2332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 32 1 0 0 0 10 19 2 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 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00844848 > 4_R_6_3_10_5 > 31.2274 > 8.06846e-05 > 1 > 4_R_6_3_10_5 > 4_R_6_3_10_5 > ZINC00844848-420 $$$$ ZINC00858949 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 3.4188 0.5680 -9.4851 C 0 0 0 0 0 0 3.8436 0.5998 -8.1435 C 0 0 0 0 0 0 2.9143 0.3024 -7.1267 C 0 0 0 0 0 0 1.6105 -0.0627 -7.5181 C 0 0 0 0 0 0 1.1936 -0.0819 -8.7994 N 0 0 0 0 0 0 2.0853 0.2236 -9.7622 C 0 0 0 0 0 0 3.3390 0.3087 -5.6862 C 0 0 0 0 0 0 4.4790 -0.0562 -5.4086 O 0 0 0 0 0 0 2.4139 0.8030 -4.8299 N 0 0 0 0 0 0 2.4120 0.9356 -3.4722 C 0 0 0 0 0 0 3.5714 0.4292 -2.3715 S 0 0 0 0 0 0 1.2518 1.5585 -3.1225 N 0 0 0 0 0 0 0.8355 1.9251 -1.7631 C 0 0 0 0 0 0 0.0382 0.7693 -1.1127 C 0 0 0 0 0 0 0.1817 0.6425 0.4212 C 0 0 0 0 0 0 -0.5943 1.6718 1.2647 C 0 0 0 0 0 0 0.2493 2.8739 1.7287 C 0 0 0 0 0 0 -0.6046 3.9623 2.4097 C 0 0 0 0 0 0 -0.1651 5.4090 2.1108 C 0 0 0 0 0 0 -0.4707 5.8564 0.6651 C 0 0 0 0 0 0 0.7754 5.9544 -0.2359 C 0 0 0 0 0 0 0.4765 5.7994 -1.7425 C 0 0 0 0 0 0 0.9037 4.4320 -2.3108 C 0 0 0 0 0 0 0.0365 3.2422 -1.8498 C 0 0 0 0 0 0 4.1040 0.7971 -10.2884 H 0 0 0 0 0 0 4.8658 0.8556 -7.9014 H 0 0 0 0 0 0 0.8655 -0.3318 -6.7833 H 0 0 0 0 0 0 1.7262 0.1907 -10.7803 H 0 0 0 0 0 0 1.5909 1.1354 -5.2949 H 0 0 0 0 0 0 0.6101 1.8400 -3.8445 H 0 0 0 0 0 0 1.7148 2.1193 -1.1472 H 0 0 0 0 0 0 0.4014 -0.1745 -1.5231 H 0 0 0 0 0 0 -1.0136 0.8164 -1.3968 H 0 0 0 0 0 0 -0.1963 -0.3446 0.6909 H 0 0 0 0 0 0 1.2356 0.6260 0.7043 H 0 0 0 0 0 0 -1.4727 2.0059 0.7114 H 0 0 0 0 0 0 -0.9824 1.1747 2.1550 H 0 0 0 0 0 0 0.7970 3.2864 0.8874 H 0 0 0 0 0 0 1.0237 2.5372 2.4194 H 0 0 0 0 0 0 -0.5850 3.7942 3.4874 H 0 0 0 0 0 0 -1.6525 3.8572 2.1256 H 0 0 0 0 0 0 0.8880 5.5517 2.3571 H 0 0 0 0 0 0 -0.7118 6.0654 2.7892 H 0 0 0 0 0 0 -0.9495 6.8364 0.6864 H 0 0 0 0 0 0 -1.2177 5.1946 0.2279 H 0 0 0 0 0 0 1.5298 5.2270 0.0633 H 0 0 0 0 0 0 1.2429 6.9242 -0.0599 H 0 0 0 0 0 0 1.0386 6.5671 -2.2764 H 0 0 0 0 0 0 -0.5726 6.0026 -1.9621 H 0 0 0 0 0 0 1.9465 4.2598 -2.0380 H 0 0 0 0 0 0 0.8962 4.4739 -3.4004 H 0 0 0 0 0 0 -0.8219 3.1325 -2.5134 H 0 0 0 0 0 0 -0.3994 3.4574 -0.8816 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 7 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 M END > ZINC00858949 > 4.02131 > 7.24453e-05 > 1 > ZINC00858949-421 $$$$ ZINC00863117 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 1.2111 5.4562 3.9977 C 0 0 0 0 0 0 2.3847 4.8306 3.5353 C 0 0 0 0 0 0 2.4152 4.2485 2.2534 C 0 0 0 0 0 0 1.2712 4.2869 1.4281 C 0 0 0 0 0 0 0.0987 4.9197 1.8935 C 0 0 0 0 0 0 0.0686 5.5012 3.1759 C 0 0 0 0 0 0 1.3090 3.6530 0.0469 C 0 0 0 0 0 0 1.2058 2.1270 0.0707 C 0 0 0 0 0 0 0.0314 1.4584 0.1218 C 0 0 0 0 0 0 0.0032 -0.0103 0.1407 C 0 0 0 0 0 0 -1.1966 -0.7489 0.2002 C 0 0 0 0 0 0 -1.1899 -2.1562 0.2216 C 0 0 0 0 0 0 0.0717 -2.8251 0.1950 C 0 0 0 0 0 0 1.2982 -2.0951 0.1100 C 0 0 0 0 0 0 1.2399 -0.6831 0.0950 C 0 0 0 0 0 0 2.4228 0.0194 0.0337 O 0 0 0 0 0 0 2.5003 1.3818 0.0161 C 0 0 0 0 0 0 3.5951 1.9401 -0.0459 O 0 0 0 0 0 0 2.6133 -2.8721 0.0505 C 0 0 0 0 0 0 2.4782 -4.3373 -0.3195 C 0 0 0 0 0 0 1.3683 -4.9105 0.5289 C 0 0 0 0 0 0 0.1051 -4.2724 0.1978 N 0 0 0 0 0 0 -1.1049 -4.9767 0.5912 C 0 0 0 0 0 0 -2.3010 -4.4295 -0.1522 C 0 0 0 0 0 0 -2.4677 -2.9861 0.2808 C 0 0 0 0 0 0 -1.4742 2.3183 0.1589 Cl 0 0 0 0 0 0 1.1882 5.9031 4.9810 H 0 0 0 0 0 0 3.2636 4.7977 4.1628 H 0 0 0 0 0 0 3.3223 3.7738 1.9060 H 0 0 0 0 0 0 -0.7841 4.9611 1.2720 H 0 0 0 0 0 0 -0.8317 5.9828 3.5288 H 0 0 0 0 0 0 2.2171 3.9765 -0.4640 H 0 0 0 0 0 0 0.4998 4.0609 -0.5586 H 0 0 0 0 0 0 -2.1489 -0.2417 0.2304 H 0 0 0 0 0 0 3.2854 -2.3852 -0.6565 H 0 0 0 0 0 0 3.0836 -2.7857 1.0303 H 0 0 0 0 0 0 2.2319 -4.4450 -1.3770 H 0 0 0 0 0 0 3.4177 -4.8647 -0.1521 H 0 0 0 0 0 0 1.2937 -5.9840 0.3500 H 0 0 0 0 0 0 1.5817 -4.7796 1.5912 H 0 0 0 0 0 0 -0.9960 -6.0387 0.3671 H 0 0 0 0 0 0 -1.2453 -4.8933 1.6702 H 0 0 0 0 0 0 -2.1339 -4.4924 -1.2286 H 0 0 0 0 0 0 -3.2003 -5.0047 0.0696 H 0 0 0 0 0 0 -2.8316 -2.9535 1.3082 H 0 0 0 0 0 0 -3.2312 -2.5082 -0.3333 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 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 34 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00863117 > 31.8375 > 7.27241e-05 > 1 > ZINC00863117-422 $$$$ ZINC00871816 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.1828 3.9354 -0.4441 C 0 0 0 0 0 0 3.0508 4.3679 0.4743 C 0 0 0 0 0 0 3.1746 5.6125 1.1241 C 0 0 0 0 0 0 2.1524 6.0961 1.9584 C 0 0 0 0 0 0 0.9746 5.3397 2.1562 C 0 0 0 0 0 0 0.8551 4.0890 1.5111 C 0 0 0 0 0 0 1.8871 3.5785 0.6835 C 0 0 0 0 0 0 1.6950 2.2241 -0.0118 C 0 0 1 0 0 0 1.7658 2.4148 -1.0827 H 0 0 0 0 0 0 2.7165 1.1544 0.3009 C 0 0 0 0 0 0 2.1715 -0.0591 0.3680 C 0 0 0 0 0 0 0.6805 -0.0213 0.1669 C 0 0 0 0 0 0 0.3411 1.4933 0.2454 C 0 0 1 0 0 0 -0.3340 1.7619 -0.5687 H 0 0 0 0 0 0 -0.3674 1.9414 1.5565 C 0 0 2 0 0 0 -1.4309 1.7680 1.4015 H 0 0 0 0 0 0 -0.2656 3.3791 1.7164 N 0 0 0 0 0 0 0.0376 1.1653 2.8185 C 0 0 0 0 0 0 1.2654 1.4556 3.4594 C 0 0 0 0 0 0 1.6792 0.7640 4.6193 C 0 0 0 0 0 0 0.8343 -0.2366 5.1483 C 0 0 0 0 0 0 -0.3904 -0.5384 4.5238 C 0 0 0 0 0 0 -0.7923 0.1523 3.3645 C 0 0 0 0 0 0 -2.2998 -0.2861 2.6410 Cl 0 0 0 0 0 0 2.9722 1.0777 5.2629 N 0 3 0 0 0 0 3.7005 1.9109 4.7330 O 0 0 0 0 0 0 3.2616 0.4825 6.2963 O 0 5 0 0 0 0 -0.0759 5.7456 2.9577 O 0 0 0 0 0 0 0.0308 6.9943 3.6239 C 0 0 0 0 0 0 4.7117 4.8037 -0.8382 H 0 0 0 0 0 0 4.9048 3.3302 0.1038 H 0 0 0 0 0 0 3.8247 3.3672 -1.3014 H 0 0 0 0 0 0 4.0607 6.2138 0.9793 H 0 0 0 0 0 0 2.2955 7.0549 2.4307 H 0 0 0 0 0 0 3.7692 1.3619 0.4124 H 0 0 0 0 0 0 2.7102 -0.9794 0.5420 H 0 0 0 0 0 0 0.1556 -0.6351 0.8968 H 0 0 0 0 0 0 0.4513 -0.4219 -0.8209 H 0 0 0 0 0 0 -0.9171 3.8170 2.3539 H 0 0 0 0 0 0 1.9099 2.2183 3.0515 H 0 0 0 0 0 0 1.1267 -0.7795 6.0355 H 0 0 0 0 0 0 -1.0274 -1.3084 4.9340 H 0 0 0 0 0 0 0.8785 7.0087 4.3103 H 0 0 0 0 0 0 0.1237 7.8179 2.9148 H 0 0 0 0 0 0 -0.8710 7.1661 4.2114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC00871816 > 8_S_7_13_10_9 > 13_R_15_8_12_14 > 15_S_17_18_13_16 > 36.5653 > 7.83753e-05 > 1 > 8_S_7_13_10_9 > 13_R_15_8_12_14 > 15_S_17_18_13_16 > 8_S_7_13_10_9 > 13_R_15_8_12_14 > 15_S_17_18_13_16 > ZINC00871816-423 $$$$ ZINC00871818 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.8469 1.5592 -0.2154 C 0 0 0 0 0 0 -3.8521 1.4646 0.9295 C 0 0 0 0 0 0 -4.3302 1.3785 2.2512 C 0 0 0 0 0 0 -3.4268 1.2769 3.3226 C 0 0 0 0 0 0 -2.0397 1.2708 3.0878 C 0 0 0 0 0 0 -1.5394 1.3900 1.7652 C 0 0 0 0 0 0 -2.4581 1.4650 0.6867 C 0 0 0 0 0 0 -2.0098 1.5373 -0.5795 N 0 0 0 0 0 0 -0.6868 2.0009 -0.9470 C 0 0 2 0 0 0 -0.5006 1.5773 -1.9349 H 0 0 0 0 0 0 0.3966 1.3966 -0.0087 C 0 0 2 0 0 0 0.5391 0.3647 -0.3332 H 0 0 0 0 0 0 -0.0322 1.3581 1.4891 C 0 0 1 0 0 0 0.3384 0.4303 1.9266 H 0 0 0 0 0 0 0.7926 2.4670 2.1023 C 0 0 0 0 0 0 1.7755 2.8685 1.2982 C 0 0 0 0 0 0 1.7591 2.1445 -0.0211 C 0 0 0 0 0 0 -0.6306 3.5180 -1.1328 C 0 0 0 0 0 0 -1.0820 4.3996 -0.1311 C 0 0 0 0 0 0 -1.0168 5.7915 -0.3208 C 0 0 0 0 0 0 -0.5045 6.3396 -1.5247 C 0 0 0 0 0 0 -0.0648 5.4537 -2.5454 C 0 0 0 0 0 0 -0.1292 4.0574 -2.3341 C 0 0 0 0 0 0 0.4687 5.9481 -3.8306 N 0 3 0 0 0 0 1.3854 5.3115 -4.3436 O 0 0 0 0 0 0 -0.0493 6.9303 -4.3521 O 0 5 0 0 0 0 -0.3938 7.7000 -1.7341 O 0 0 0 0 0 0 -0.9006 8.5903 -0.7505 C 0 0 0 0 0 0 -0.9907 1.0789 4.4494 Cl 0 0 0 0 0 0 -4.6916 2.4815 -0.7760 H 0 0 0 0 0 0 -4.7242 0.7146 -0.8939 H 0 0 0 0 0 0 -5.8754 1.5541 0.1455 H 0 0 0 0 0 0 -5.3917 1.3771 2.4508 H 0 0 0 0 0 0 -3.7983 1.1900 4.3332 H 0 0 0 0 0 0 -2.7129 1.6242 -1.2973 H 0 0 0 0 0 0 0.6210 2.8419 3.1004 H 0 0 0 0 0 0 2.5149 3.6188 1.5388 H 0 0 0 0 0 0 2.5919 1.4410 -0.0432 H 0 0 0 0 0 0 1.8853 2.8278 -0.8596 H 0 0 0 0 0 0 -1.4718 4.0099 0.7972 H 0 0 0 0 0 0 -1.3629 6.4182 0.4861 H 0 0 0 0 0 0 0.2148 3.3947 -3.1149 H 0 0 0 0 0 0 -0.3614 8.4921 0.1925 H 0 0 0 0 0 0 -0.7723 9.6160 -1.0964 H 0 0 0 0 0 0 -1.9662 8.4325 -0.5789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 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 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00871818 > 9_R_8_18_11_10 > 11_S_9_13_17_12 > 13_R_6_11_15_14 > 43.2405 > 0.000119807 > 1 > 9_R_8_18_11_10 > 11_S_9_13_17_12 > 13_R_6_11_15_14 > 9_R_8_18_11_10 > 11_S_9_13_17_12 > 13_R_6_11_15_14 > ZINC00871818-424 $$$$ ZINC00871825 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.6485 1.6771 -0.0376 C 0 0 0 0 0 0 -2.3401 1.1318 -0.1094 O 0 0 0 0 0 0 -1.2637 1.9908 -0.0007 C 0 0 0 0 0 0 -1.3874 3.3913 0.1606 C 0 0 0 0 0 0 -0.2395 4.1953 0.2771 C 0 0 0 0 0 0 1.0447 3.6233 0.2259 C 0 0 0 0 0 0 1.1929 2.2269 0.0337 C 0 0 0 0 0 0 0.0296 1.4234 -0.0586 C 0 0 0 0 0 0 0.1380 0.0930 -0.1969 N 0 0 0 0 0 0 1.3121 -0.5502 -0.7454 C 0 0 1 0 0 0 1.3221 -0.2941 -1.8064 H 0 0 0 0 0 0 2.5984 0.0160 -0.0989 C 0 0 2 0 0 0 2.6857 -0.4019 0.9051 H 0 0 0 0 0 0 2.5788 1.5723 0.0057 C 0 0 1 0 0 0 3.0807 1.8612 0.9299 H 0 0 0 0 0 0 3.4879 1.9976 -1.1238 C 0 0 0 0 0 0 4.1949 0.9818 -1.6141 C 0 0 0 0 0 0 3.8540 -0.3219 -0.9458 C 0 0 0 0 0 0 1.2213 -2.0651 -0.6306 C 0 0 0 0 0 0 0.9096 -2.6708 0.6045 C 0 0 0 0 0 0 0.8274 -4.0732 0.7108 C 0 0 0 0 0 0 1.0547 -4.8936 -0.4206 C 0 0 0 0 0 0 1.3629 -4.2795 -1.6559 C 0 0 0 0 0 0 1.4442 -2.8770 -1.7610 C 0 0 0 0 0 0 0.9764 -6.3814 -0.3452 C 0 0 0 0 0 0 1.1697 -7.1237 -1.3100 O 0 0 0 0 0 0 0.6734 -6.8327 0.8860 O 0 0 0 0 0 0 0.5653 -8.2279 1.1045 C 0 0 0 0 0 0 2.4074 4.6665 0.4382 Cl 0 0 0 0 0 0 -4.3781 0.8728 -0.1308 H 0 0 0 0 0 0 -3.8231 2.1706 0.9194 H 0 0 0 0 0 0 -3.8315 2.3829 -0.8489 H 0 0 0 0 0 0 -2.3510 3.8730 0.2092 H 0 0 0 0 0 0 -0.3429 5.2610 0.4193 H 0 0 0 0 0 0 -0.7381 -0.4013 -0.3034 H 0 0 0 0 0 0 3.5784 3.0245 -1.4463 H 0 0 0 0 0 0 4.9375 1.0556 -2.3958 H 0 0 0 0 0 0 4.6868 -0.6339 -0.3150 H 0 0 0 0 0 0 3.6761 -1.1037 -1.6839 H 0 0 0 0 0 0 0.7316 -2.0526 1.4730 H 0 0 0 0 0 0 0.5869 -4.5066 1.6707 H 0 0 0 0 0 0 1.5380 -4.8865 -2.5334 H 0 0 0 0 0 0 1.6791 -2.4265 -2.7144 H 0 0 0 0 0 0 1.5068 -8.7304 0.8786 H 0 0 0 0 0 0 0.3162 -8.4228 2.1474 H 0 0 0 0 0 0 -0.2180 -8.6592 0.4798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 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 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00871825 > 10_S_9_19_12_11 > 12_S_10_14_18_13 > 14_R_7_12_16_15 > 24.4463 > 9.67117e-05 > 1 > 10_S_9_19_12_11 > 12_S_10_14_18_13 > 14_R_7_12_16_15 > 10_S_9_19_12_11 > 12_S_10_14_18_13 > 14_R_7_12_16_15 > ZINC00871825-425 $$$$ ZINC00879638 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.2317 -1.6731 2.2364 C 0 0 0 0 0 0 1.1658 -0.7592 2.0417 O 0 0 0 0 0 0 0.8344 0.0991 3.0216 C 0 0 0 0 0 0 1.4222 0.0936 4.1083 O 0 0 0 0 0 0 -0.3104 0.9792 2.7003 C 0 0 0 0 0 0 -0.7421 1.3699 1.3679 C 0 0 0 0 0 0 -1.8879 2.1430 1.4132 C 0 0 0 0 0 0 -2.3825 2.4738 3.0411 S 0 0 0 0 0 0 -1.0828 1.5271 3.7143 C 0 0 0 0 0 0 -0.8822 1.3856 5.0561 N 0 0 0 0 0 0 -1.6803 1.6833 6.0955 C 0 0 0 0 0 0 -2.7835 2.2200 6.0171 O 0 0 0 0 0 0 -1.0863 1.3707 7.4415 C 0 0 0 0 0 0 -0.2234 0.2623 7.6259 C 0 0 0 0 0 0 0.3102 -0.0200 8.8998 C 0 0 0 0 0 0 -0.0193 0.7924 10.0004 C 0 0 0 0 0 0 -0.8874 1.8861 9.8298 C 0 0 0 0 0 0 -1.4219 2.1706 8.5571 C 0 0 0 0 0 0 0.4948 0.5184 11.2219 F 0 0 0 0 0 0 -2.6942 2.7659 0.3156 C 0 0 0 0 0 0 -2.0907 4.0648 -0.2582 C 0 0 0 0 0 0 -0.5499 4.1337 -0.2973 C 0 0 0 0 0 0 0.1300 3.1920 -1.3058 C 0 0 0 0 0 0 -0.2485 1.6987 -1.2334 C 0 0 0 0 0 0 0.0137 0.9690 0.1034 C 0 0 0 0 0 0 2.0257 -2.3377 3.0764 H 0 0 0 0 0 0 2.3650 -2.2839 1.3437 H 0 0 0 0 0 0 3.1662 -1.1451 2.4309 H 0 0 0 0 0 0 0.0028 0.9711 5.3138 H 0 0 0 0 0 0 0.0314 -0.3871 6.8007 H 0 0 0 0 0 0 0.9698 -0.8636 9.0396 H 0 0 0 0 0 0 -1.1445 2.5033 10.6778 H 0 0 0 0 0 0 -2.0945 3.0086 8.4345 H 0 0 0 0 0 0 -3.6893 3.0018 0.6954 H 0 0 0 0 0 0 -2.9002 2.0358 -0.4620 H 0 0 0 0 0 0 -2.4198 4.8833 0.3835 H 0 0 0 0 0 0 -2.5157 4.2741 -1.2403 H 0 0 0 0 0 0 -0.1362 3.9771 0.6992 H 0 0 0 0 0 0 -0.2640 5.1550 -0.5517 H 0 0 0 0 0 0 1.2103 3.2885 -1.1906 H 0 0 0 0 0 0 -0.0884 3.5487 -2.3132 H 0 0 0 0 0 0 0.3608 1.1945 -1.9844 H 0 0 0 0 0 0 -1.2589 1.5302 -1.5917 H 0 0 0 0 0 0 -0.1603 -0.0922 -0.0776 H 0 0 0 0 0 0 1.0843 1.0639 0.2859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 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 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00879638 > 27.2443 > 8.03428e-05 > 1 > ZINC00879638-426 $$$$ ZINC00896475 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.1624 7.3584 2.4994 C 0 0 0 0 0 0 3.0375 7.1654 1.4724 C 0 0 1 0 0 0 2.4115 6.3435 1.8245 H 0 0 0 0 0 0 2.1530 8.4222 1.3637 C 0 0 0 0 0 0 1.0255 8.2292 0.3370 C 0 0 0 0 0 0 1.5834 7.8372 -1.0423 C 0 0 0 0 0 0 2.4843 6.5918 -0.9648 C 0 0 1 0 0 0 2.9370 6.4404 -1.9463 H 0 0 0 0 0 0 3.5972 6.7774 0.0881 C 0 0 0 0 0 0 1.6708 5.4714 -0.6354 O 0 0 0 0 0 0 1.9870 4.2326 -1.0642 C 0 0 0 0 0 0 2.9855 3.9863 -1.7408 O 0 0 0 0 0 0 1.0314 3.1873 -0.5923 C 0 0 0 0 0 0 -0.3034 3.3857 -0.4074 C 0 0 0 0 0 0 -1.0980 2.3601 0.1932 N 0 0 0 0 0 0 -0.5679 1.1890 0.6549 C 0 0 0 0 0 0 -1.2244 0.2750 1.1427 O 0 0 0 0 0 0 0.7654 1.1054 0.6585 N 0 0 0 0 0 0 1.6733 1.8620 -0.1964 C 0 0 1 0 0 0 2.5292 2.1024 0.4323 H 0 0 0 0 0 0 2.0976 1.0220 -1.4067 C 0 0 0 0 0 0 1.1146 0.5851 -2.3260 C 0 0 0 0 0 0 1.4701 -0.1808 -3.4521 C 0 0 0 0 0 0 2.8167 -0.5197 -3.6737 C 0 0 0 0 0 0 3.8036 -0.0930 -2.7661 C 0 0 0 0 0 0 3.4547 0.6726 -1.6360 C 0 0 0 0 0 0 4.7185 1.1480 -0.5559 Cl 0 0 0 0 0 0 -2.5475 2.5700 0.3745 C 0 0 0 0 0 0 -1.0550 4.6541 -0.8447 C 0 0 0 0 0 0 3.7595 7.5940 3.4850 H 0 0 0 0 0 0 4.7628 6.4535 2.5999 H 0 0 0 0 0 0 4.8312 8.1702 2.2114 H 0 0 0 0 0 0 2.7618 9.2822 1.0801 H 0 0 0 0 0 0 1.7215 8.6604 2.3370 H 0 0 0 0 0 0 0.4379 9.1439 0.2534 H 0 0 0 0 0 0 0.3407 7.4564 0.6887 H 0 0 0 0 0 0 2.1601 8.6701 -1.4462 H 0 0 0 0 0 0 0.7661 7.6641 -1.7432 H 0 0 0 0 0 0 4.1918 5.8658 0.1624 H 0 0 0 0 0 0 4.2815 7.5535 -0.2567 H 0 0 0 0 0 0 1.1288 0.2696 1.0884 H 0 0 0 0 0 0 0.0756 0.8387 -2.1752 H 0 0 0 0 0 0 0.7088 -0.5073 -4.1464 H 0 0 0 0 0 0 3.0936 -1.1065 -4.5376 H 0 0 0 0 0 0 4.8380 -0.3539 -2.9349 H 0 0 0 0 0 0 -3.0607 2.5220 -0.5861 H 0 0 0 0 0 0 -3.0313 1.8345 1.0197 H 0 0 0 0 0 0 -2.7510 3.5347 0.8397 H 0 0 0 0 0 0 -0.5910 5.0981 -1.7252 H 0 0 0 0 0 0 -2.0881 4.4888 -1.1424 H 0 0 0 0 0 0 -1.0401 5.3955 -0.0454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00896475 > 2_S_9_4_1_3 > 7_S_10_9_6_8 > 19_R_18_21_13_20 > 39.0928 > 6.91818e-05 > 1 > 2_S_9_4_1_3 > 7_S_10_9_6_8 > 19_R_18_21_13_20 > 2_S_9_4_1_3 > 7_S_10_9_6_8 > 19_R_18_21_13_20 > ZINC00896475-427 $$$$ ZINC00900581 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.9497 -6.3495 -0.3403 C 0 0 0 0 0 0 -3.8728 -5.3019 -0.1493 C 0 0 0 0 0 0 -3.1313 -5.2583 1.0490 C 0 0 0 0 0 0 -2.1330 -4.2809 1.2279 C 0 0 0 0 0 0 -1.8711 -3.3373 0.2131 C 0 0 0 0 0 0 -2.6137 -3.3846 -0.9867 C 0 0 0 0 0 0 -3.6120 -4.3614 -1.1665 C 0 0 0 0 0 0 -0.7854 -2.2942 0.4126 C 0 0 1 0 0 0 -0.6246 -2.2013 1.4876 H 0 0 0 0 0 0 0.5385 -2.7295 -0.2507 C 0 0 0 0 0 0 1.6662 -1.6887 -0.0642 C 0 0 1 0 0 0 2.3921 -1.8341 -0.8649 H 0 0 0 0 0 0 1.1211 -0.3441 -0.2099 N 0 0 0 0 0 0 -0.2152 0.0118 -0.1921 C 0 0 0 0 0 0 -0.2411 1.3697 -0.3309 C 0 0 0 0 0 0 1.1166 1.7644 -0.4818 C 0 0 0 0 0 0 1.9353 0.7244 -0.4011 N 0 0 0 0 0 0 -1.4435 2.2613 -0.3900 C 0 0 0 0 0 0 -2.5361 1.8211 -0.7437 O 0 0 0 0 0 0 -1.2434 3.5262 0.0229 N 0 0 0 0 0 0 -2.2110 4.6254 0.1093 C 0 0 0 0 0 0 -3.3384 4.2829 1.1044 C 0 0 0 0 0 0 -1.4491 5.8577 0.6275 C 0 0 0 0 0 0 -2.7954 4.9503 -1.2805 C 0 0 0 0 0 0 -1.1866 -0.9779 -0.0595 N 0 0 0 0 0 0 2.4051 -1.8744 1.2804 C 0 0 0 0 0 0 3.4814 -1.0930 1.3654 F 0 0 0 0 0 0 1.6083 -1.6414 2.3240 F 0 0 0 0 0 0 -5.9088 -5.9706 0.0133 H 0 0 0 0 0 0 -5.0518 -6.6153 -1.3929 H 0 0 0 0 0 0 -4.7128 -7.2580 0.2140 H 0 0 0 0 0 0 -3.3255 -5.9725 1.8361 H 0 0 0 0 0 0 -1.5705 -4.2567 2.1499 H 0 0 0 0 0 0 -2.4167 -2.6699 -1.7731 H 0 0 0 0 0 0 -4.1755 -4.3834 -2.0882 H 0 0 0 0 0 0 0.8533 -3.7019 0.1283 H 0 0 0 0 0 0 0.3629 -2.8660 -1.3187 H 0 0 0 0 0 0 1.5291 2.7493 -0.6447 H 0 0 0 0 0 0 -0.3122 3.7403 0.3402 H 0 0 0 0 0 0 -2.9420 4.0217 2.0862 H 0 0 0 0 0 0 -4.0168 5.1260 1.2387 H 0 0 0 0 0 0 -3.9428 3.4422 0.7615 H 0 0 0 0 0 0 -0.6382 6.1420 -0.0446 H 0 0 0 0 0 0 -2.1098 6.7211 0.7181 H 0 0 0 0 0 0 -1.0164 5.6788 1.6128 H 0 0 0 0 0 0 -3.3876 4.1244 -1.6766 H 0 0 0 0 0 0 -3.4528 5.8194 -1.2394 H 0 0 0 0 0 0 -2.0105 5.1675 -2.0057 H 0 0 0 0 0 0 -2.1714 -0.7420 -0.0351 H 0 0 0 0 0 0 2.7713 -2.8952 1.3837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 26 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 50 1 0 0 0 M END > ZINC00900581 > 8_R_25_5_10_9 > 11_R_13_26_10_12 > 13.2752 > 0.000111861 > 1 > 8_R_25_5_10_9 > 11_R_13_26_10_12 > 8_R_25_5_10_9 > 11_R_13_26_10_12 > ZINC00900581-428 $$$$ ZINC00909723 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.7286 3.6538 0.5936 C 0 0 0 0 0 0 0.9020 3.8725 1.8438 C 0 0 0 0 0 0 0.8366 2.8722 2.8328 C 0 0 0 0 0 0 0.0650 3.0739 3.9919 C 0 0 0 0 0 0 -0.6582 4.2763 4.1699 C 0 0 0 0 0 0 -0.5880 5.2845 3.1779 C 0 0 0 0 0 0 0.1893 5.0750 2.0194 C 0 0 0 0 0 0 -1.3557 6.5874 3.3302 C 0 0 0 0 0 0 -1.4209 4.5329 5.3383 N 0 0 0 0 0 0 -2.1063 3.6619 6.0988 C 0 0 0 0 0 0 -2.1650 2.4514 5.8914 O 0 0 0 0 0 0 -2.8293 4.3447 7.1656 C 0 0 0 0 0 0 -2.1873 4.8570 8.2420 C 0 0 0 0 0 0 -2.9241 5.4650 9.2661 N 0 0 0 0 0 0 -4.2638 5.5358 9.3283 C 0 0 0 0 0 0 -4.8411 6.0761 10.2594 O 0 0 0 0 0 0 -4.9291 4.9523 8.3219 N 0 0 0 0 0 0 -4.3521 4.4115 7.0848 C 0 0 1 0 0 0 -4.7149 3.3856 6.9992 H 0 0 0 0 0 0 -4.8161 5.1926 5.8565 C 0 0 0 0 0 0 -4.9649 6.5981 5.8990 C 0 0 0 0 0 0 -5.3589 7.3063 4.7466 C 0 0 0 0 0 0 -5.6023 6.6181 3.5438 C 0 0 0 0 0 0 -5.4537 5.2201 3.4933 C 0 0 0 0 0 0 -5.0630 4.5096 4.6452 C 0 0 0 0 0 0 -5.9709 7.3015 2.4358 F 0 0 0 0 0 0 -0.6859 4.8427 8.4995 C 0 0 0 0 0 0 1.1106 3.2230 -0.1944 H 0 0 0 0 0 0 2.5595 2.9751 0.7884 H 0 0 0 0 0 0 2.1423 4.5952 0.2309 H 0 0 0 0 0 0 1.3775 1.9451 2.7098 H 0 0 0 0 0 0 0.0415 2.2946 4.7396 H 0 0 0 0 0 0 0.2379 5.8386 1.2564 H 0 0 0 0 0 0 -0.9720 7.1617 4.1734 H 0 0 0 0 0 0 -1.2697 7.2061 2.4365 H 0 0 0 0 0 0 -2.4159 6.3897 3.4932 H 0 0 0 0 0 0 -1.5706 5.5047 5.5537 H 0 0 0 0 0 0 -2.4231 5.8640 10.0452 H 0 0 0 0 0 0 -5.9346 4.9780 8.3934 H 0 0 0 0 0 0 -4.7747 7.1442 6.8119 H 0 0 0 0 0 0 -5.4746 8.3796 4.7801 H 0 0 0 0 0 0 -5.6365 4.6956 2.5669 H 0 0 0 0 0 0 -4.9407 3.4365 4.5896 H 0 0 0 0 0 0 -0.1577 5.4266 7.7451 H 0 0 0 0 0 0 -0.4334 5.2566 9.4766 H 0 0 0 0 0 0 -0.3049 3.8208 8.4668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00909723 > 18_S_17_12_20_19 > 11.6521 > 8.99908e-05 > 1 > 18_S_17_12_20_19 > 18_S_17_12_20_19 > ZINC00909723-429 $$$$ ZINC00909725 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -8.3978 5.8940 1.4451 C 0 0 0 0 0 0 -7.0412 5.2392 1.2878 C 0 0 0 0 0 0 -6.8246 4.2972 0.2637 C 0 0 0 0 0 0 -5.5630 3.6925 0.1151 C 0 0 0 0 0 0 -4.5001 4.0313 0.9846 C 0 0 0 0 0 0 -4.7194 4.9746 2.0178 C 0 0 0 0 0 0 -5.9879 5.5751 2.1610 C 0 0 0 0 0 0 -3.6007 5.3691 2.9680 C 0 0 0 0 0 0 -3.2230 3.4207 0.8898 N 0 0 0 0 0 0 -2.5789 2.9932 -0.2097 C 0 0 0 0 0 0 -3.0299 3.0591 -1.3517 O 0 0 0 0 0 0 -1.2449 2.5013 0.1153 C 0 0 0 0 0 0 -1.0601 1.3173 0.7455 C 0 0 0 0 0 0 0.2394 0.8603 0.9985 N 0 0 0 0 0 0 1.3711 1.4662 0.6038 C 0 0 0 0 0 0 2.4739 1.0043 0.8537 O 0 0 0 0 0 0 1.2164 2.5926 -0.1056 N 0 0 0 0 0 0 -0.0382 3.3197 -0.3363 C 0 0 2 0 0 0 -0.1239 3.4497 -1.4167 H 0 0 0 0 0 0 -0.0192 4.7006 0.3170 C 0 0 0 0 0 0 0.5808 4.9013 1.5816 C 0 0 0 0 0 0 0.5573 6.1739 2.1854 C 0 0 0 0 0 0 -0.0684 7.2529 1.5344 C 0 0 0 0 0 0 -0.6697 7.0601 0.2773 C 0 0 0 0 0 0 -0.6446 5.7893 -0.3299 C 0 0 0 0 0 0 -0.0984 8.4719 2.1209 F 0 0 0 0 0 0 -2.1447 0.3625 1.2277 C 0 0 0 0 0 0 -8.4324 6.8263 0.8809 H 0 0 0 0 0 0 -9.1913 5.2416 1.0795 H 0 0 0 0 0 0 -8.6030 6.1176 2.4924 H 0 0 0 0 0 0 -7.6236 4.0317 -0.4133 H 0 0 0 0 0 0 -5.4277 2.9650 -0.6719 H 0 0 0 0 0 0 -6.1561 6.3018 2.9428 H 0 0 0 0 0 0 -2.7315 5.7204 2.4105 H 0 0 0 0 0 0 -3.9111 6.1739 3.6350 H 0 0 0 0 0 0 -3.3034 4.5199 3.5832 H 0 0 0 0 0 0 -2.6783 3.4211 1.7362 H 0 0 0 0 0 0 0.3533 -0.0110 1.4934 H 0 0 0 0 0 0 2.0692 3.0227 -0.4291 H 0 0 0 0 0 0 1.0591 4.0825 2.0998 H 0 0 0 0 0 0 1.0176 6.3273 3.1504 H 0 0 0 0 0 0 -1.1537 7.8895 -0.2174 H 0 0 0 0 0 0 -1.1212 5.6519 -1.2910 H 0 0 0 0 0 0 -1.7279 -0.5577 1.6392 H 0 0 0 0 0 0 -2.7532 0.8274 2.0040 H 0 0 0 0 0 0 -2.8012 0.0855 0.4014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00909725 > 18_R_17_12_20_19 > 11.6521 > 6.44954e-05 > 1 > 18_R_17_12_20_19 > 18_R_17_12_20_19 > ZINC00909725-430 $$$$ ZINC00920302 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.8054 4.1817 7.0699 C 0 0 0 0 0 0 -1.3747 3.5128 5.7811 C 0 0 0 0 0 0 -0.0105 3.3160 5.5060 C 0 0 0 0 0 0 0.3719 2.6905 4.3075 C 0 0 0 0 0 0 -0.5818 2.2491 3.3715 C 0 0 0 0 0 0 -1.9639 2.4391 3.6480 C 0 0 0 0 0 0 -2.3440 3.0770 4.8575 C 0 0 0 0 0 0 -2.9040 1.9878 2.6779 C 0 0 0 0 0 0 -2.4140 1.3798 1.5001 C 0 0 0 0 0 0 -1.0307 1.2418 1.3304 C 0 0 0 0 0 0 -0.1402 1.6672 2.2381 N 0 0 0 0 0 0 -0.4607 0.5810 0.0945 C 0 0 0 0 0 0 -4.3916 2.1185 2.8452 C 0 0 0 0 0 0 -4.9581 1.8157 3.8932 O 0 0 0 0 0 0 -4.9988 2.5949 1.7499 N 0 0 0 0 0 0 -6.3756 2.8164 1.4859 C 0 0 0 0 0 0 -7.3813 2.8629 2.4813 C 0 0 0 0 0 0 -8.7223 3.1019 2.1221 C 0 0 0 0 0 0 -9.0726 3.3028 0.7717 C 0 0 0 0 0 0 -8.0719 3.2620 -0.2202 C 0 0 0 0 0 0 -6.7315 3.0229 0.1370 C 0 0 0 0 0 0 -5.3072 2.9674 -1.2978 Br 0 0 0 0 0 0 -10.5170 3.5561 0.3903 C 0 0 0 0 0 0 -2.1137 3.4307 7.7977 H 0 0 0 0 0 0 -0.9931 4.7661 7.5032 H 0 0 0 0 0 0 -2.6455 4.8540 6.8934 H 0 0 0 0 0 0 0.7449 3.6410 6.2070 H 0 0 0 0 0 0 1.4166 2.5384 4.0877 H 0 0 0 0 0 0 -3.3825 3.2391 5.1028 H 0 0 0 0 0 0 -3.0873 0.9916 0.7479 H 0 0 0 0 0 0 -0.4285 -0.4999 0.2300 H 0 0 0 0 0 0 0.5531 0.9313 -0.1033 H 0 0 0 0 0 0 -1.0709 0.8034 -0.7807 H 0 0 0 0 0 0 -4.3736 2.7583 0.9740 H 0 0 0 0 0 0 -7.1505 2.7239 3.5268 H 0 0 0 0 0 0 -9.4799 3.1310 2.8927 H 0 0 0 0 0 0 -8.3236 3.4127 -1.2597 H 0 0 0 0 0 0 -10.5840 4.1374 -0.5299 H 0 0 0 0 0 0 -11.0378 2.6105 0.2376 H 0 0 0 0 0 0 -11.0345 4.1098 1.1745 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 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00920302 > -37.776 > 0.000126785 > 1 > ZINC00920302-431 $$$$ ZINC00920319 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.3857 2.7168 0.5203 C 0 0 0 0 0 0 2.2983 1.6821 0.2973 C 0 0 0 0 0 0 1.1305 1.7096 1.0866 C 0 0 0 0 0 0 0.1160 0.7540 0.8882 C 0 0 0 0 0 0 0.2559 -0.2474 -0.0956 C 0 0 0 0 0 0 1.4261 -0.2661 -0.8934 C 0 0 0 0 0 0 2.4423 0.6895 -0.6976 C 0 0 0 0 0 0 3.8548 0.6325 -1.6912 Cl 0 0 0 0 0 0 -0.8183 -1.1671 -0.2448 N 0 0 0 0 0 0 -0.8513 -2.3571 -0.8657 C 0 0 0 0 0 0 0.1035 -2.8922 -1.4246 O 0 0 0 0 0 0 -2.1988 -3.0172 -0.7936 C 0 0 0 0 0 0 -3.3332 -2.2549 -1.1471 C 0 0 0 0 0 0 -4.5957 -2.8570 -1.0989 C 0 0 0 0 0 0 -4.7808 -4.1253 -0.7104 N 0 0 0 0 0 0 -3.7155 -4.8843 -0.3668 C 0 0 0 0 0 0 -2.3873 -4.3709 -0.3915 C 0 0 0 0 0 0 -1.3114 -5.2099 -0.0038 C 0 0 0 0 0 0 -1.5397 -6.5382 0.3970 C 0 0 0 0 0 0 -2.8492 -7.0454 0.4153 C 0 0 0 0 0 0 -3.9301 -6.2257 0.0390 C 0 0 0 0 0 0 -5.3372 -6.8016 0.0719 C 0 0 0 0 0 0 -0.3741 -7.4196 0.7958 C 0 0 0 0 0 0 -5.8416 -2.0910 -1.4859 C 0 0 0 0 0 0 4.3244 2.2282 0.7837 H 0 0 0 0 0 0 3.5459 3.2993 -0.3875 H 0 0 0 0 0 0 3.1265 3.4064 1.3237 H 0 0 0 0 0 0 1.0066 2.4645 1.8496 H 0 0 0 0 0 0 -0.7686 0.7964 1.5075 H 0 0 0 0 0 0 1.5691 -1.0008 -1.6713 H 0 0 0 0 0 0 -1.6829 -0.9379 0.2190 H 0 0 0 0 0 0 -3.2340 -1.2344 -1.4906 H 0 0 0 0 0 0 -0.2917 -4.8555 -0.0126 H 0 0 0 0 0 0 -3.0254 -8.0674 0.7182 H 0 0 0 0 0 0 -5.7856 -6.7517 -0.9209 H 0 0 0 0 0 0 -5.3450 -7.8416 0.3972 H 0 0 0 0 0 0 -5.9624 -6.2256 0.7549 H 0 0 0 0 0 0 0.0861 -7.8567 -0.0908 H 0 0 0 0 0 0 0.3840 -6.8430 1.3267 H 0 0 0 0 0 0 -0.6978 -8.2299 1.4496 H 0 0 0 0 0 0 -6.2487 -1.5736 -0.6175 H 0 0 0 0 0 0 -5.6217 -1.3545 -2.2586 H 0 0 0 0 0 0 -6.6071 -2.7651 -1.8722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00920319 > -24.5531 > 0.000121673 > 1 > ZINC00920319-432 $$$$ ZINC00920321 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.3085 0.7564 -0.7788 C 0 0 0 0 0 0 1.0796 1.5913 -0.4833 C 0 0 0 0 0 0 -0.1990 1.0135 -0.5436 C 0 0 0 0 0 0 -1.3398 1.7912 -0.2688 C 0 0 0 0 0 0 -1.2177 3.1616 0.0730 C 0 0 0 0 0 0 0.0787 3.7480 0.1362 C 0 0 0 0 0 0 1.2162 2.9503 -0.1494 C 0 0 0 0 0 0 0.1745 5.1293 0.4717 C 0 0 0 0 0 0 -1.0156 5.8459 0.7235 C 0 0 0 0 0 0 -2.2408 5.1744 0.6410 C 0 0 0 0 0 0 -2.3379 3.8780 0.3193 N 0 0 0 0 0 0 -3.5435 5.8875 0.9297 C 0 0 0 0 0 0 1.4801 5.8645 0.5784 C 0 0 0 0 0 0 2.4284 5.4115 1.2160 O 0 0 0 0 0 0 1.4855 7.0215 -0.1032 N 0 0 0 0 0 0 2.5152 7.9898 -0.2458 C 0 0 0 0 0 0 2.3749 8.9337 -1.2865 C 0 0 0 0 0 0 3.3480 9.9332 -1.4812 C 0 0 0 0 0 0 4.4675 10.0027 -0.6320 C 0 0 0 0 0 0 4.6115 9.0736 0.4143 C 0 0 0 0 0 0 3.6402 8.0727 0.6115 C 0 0 0 0 0 0 5.6571 11.2278 -0.8709 Cl 0 0 0 0 0 0 -2.7114 1.1384 -0.3434 C 0 0 0 0 0 0 2.5961 0.8661 -1.8247 H 0 0 0 0 0 0 3.1480 1.0690 -0.1567 H 0 0 0 0 0 0 2.1226 -0.3000 -0.5824 H 0 0 0 0 0 0 -0.3054 -0.0302 -0.8019 H 0 0 0 0 0 0 2.2136 3.3616 -0.1129 H 0 0 0 0 0 0 -0.9883 6.8859 1.0181 H 0 0 0 0 0 0 -3.7857 5.8071 1.9893 H 0 0 0 0 0 0 -3.4779 6.9432 0.6677 H 0 0 0 0 0 0 -4.3616 5.4477 0.3580 H 0 0 0 0 0 0 0.6365 7.1783 -0.6226 H 0 0 0 0 0 0 1.5241 8.8981 -1.9512 H 0 0 0 0 0 0 3.2383 10.6489 -2.2826 H 0 0 0 0 0 0 5.4683 9.1297 1.0695 H 0 0 0 0 0 0 3.7802 7.3854 1.4325 H 0 0 0 0 0 0 -3.2160 1.2159 0.6202 H 0 0 0 0 0 0 -3.3268 1.6425 -1.0892 H 0 0 0 0 0 0 -2.6474 0.0838 -0.6103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00920321 > -28.6947 > 8.84598e-05 > 1 > ZINC00920321-433 $$$$ ZINC00920357 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.4185 2.6563 -0.1138 C 0 0 0 0 0 0 6.5992 1.4949 0.8707 C 0 0 0 0 0 0 5.7215 1.6574 2.1038 C 0 0 0 0 0 0 4.4318 1.0901 2.2131 C 0 0 0 0 0 0 3.6856 1.3598 3.3986 C 0 0 0 0 0 0 4.2854 2.1525 4.4185 C 0 0 0 0 0 0 3.6293 2.4661 5.6402 C 0 0 0 0 0 0 4.2563 3.2646 6.6120 C 0 0 0 0 0 0 5.5467 3.7647 6.3810 C 0 0 0 0 0 0 6.2019 3.4623 5.1738 C 0 0 0 0 0 0 5.5889 2.6631 4.1899 C 0 0 0 0 0 0 6.2662 2.4285 3.0560 N 0 0 0 0 0 0 3.6158 3.5535 7.7670 F 0 0 0 0 0 0 2.2802 0.8528 3.5591 C 0 0 0 0 0 0 1.9677 0.0701 4.4538 O 0 0 0 0 0 0 1.4136 1.3619 2.6777 N 0 0 0 0 0 0 -0.0193 1.0902 2.6362 C 0 0 1 0 0 0 -0.1692 0.0334 2.8701 H 0 0 0 0 0 0 -0.7695 1.9292 3.6928 C 0 0 0 0 0 0 -0.7525 3.4302 3.3573 C 0 0 0 0 0 0 -1.3218 3.6880 1.9541 C 0 0 0 0 0 0 -0.5772 2.8674 0.8886 C 0 0 0 0 0 0 -0.5837 1.3596 1.2197 C 0 0 1 0 0 0 -1.6252 1.0322 1.2246 H 0 0 0 0 0 0 0.1333 0.5457 0.1295 C 0 0 0 0 0 0 3.9113 0.1926 1.0867 C 0 0 0 0 0 0 6.6677 3.6064 0.3602 H 0 0 0 0 0 0 7.0639 2.5360 -0.9835 H 0 0 0 0 0 0 5.3879 2.7180 -0.4628 H 0 0 0 0 0 0 7.6420 1.4548 1.1893 H 0 0 0 0 0 0 6.4186 0.5453 0.3716 H 0 0 0 0 0 0 2.6402 2.0996 5.8690 H 0 0 0 0 0 0 6.0264 4.3778 7.1294 H 0 0 0 0 0 0 7.1928 3.8444 4.9868 H 0 0 0 0 0 0 1.7926 1.9969 1.9939 H 0 0 0 0 0 0 -1.8038 1.5875 3.7513 H 0 0 0 0 0 0 -0.3466 1.7616 4.6846 H 0 0 0 0 0 0 -1.3304 3.9815 4.0999 H 0 0 0 0 0 0 0.2672 3.8124 3.4200 H 0 0 0 0 0 0 -2.3824 3.4329 1.9375 H 0 0 0 0 0 0 -1.2591 4.7509 1.7169 H 0 0 0 0 0 0 0.4477 3.2300 0.8024 H 0 0 0 0 0 0 -1.0408 3.0356 -0.0844 H 0 0 0 0 0 0 0.1474 -0.5160 0.3780 H 0 0 0 0 0 0 1.1643 0.8699 -0.0087 H 0 0 0 0 0 0 -0.3726 0.6502 -0.8307 H 0 0 0 0 0 0 3.7941 0.7662 0.1669 H 0 0 0 0 0 0 4.6159 -0.6170 0.8966 H 0 0 0 0 0 0 2.9627 -0.2977 1.2964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 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 14 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC00920357 > 17_S_16_23_19_18 > 23_R_17_22_25_24 > -40.6549 > 9.50842e-05 > 1 > 17_S_16_23_19_18 > 23_R_17_22_25_24 > 17_S_16_23_19_18 > 23_R_17_22_25_24 > ZINC00920357-434 $$$$ ZINC00924531 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.1865 0.0129 2.7334 C 0 0 0 0 0 0 -6.0370 1.0030 3.0058 C 0 0 0 0 0 0 -5.8160 1.0572 4.5331 C 0 0 0 0 0 0 -6.4548 2.4128 2.5431 C 0 0 0 0 0 0 -4.7819 0.5587 2.2329 C 0 0 0 0 0 0 -4.8308 0.4662 0.8217 C 0 0 0 0 0 0 -3.7039 0.0638 0.0797 C 0 0 0 0 0 0 -2.4957 -0.2485 0.7370 C 0 0 0 0 0 0 -2.4389 -0.1765 2.1452 C 0 0 0 0 0 0 -3.5681 0.2271 2.8842 C 0 0 0 0 0 0 -1.3006 -0.6657 -0.0383 C 0 0 0 0 0 0 -1.4818 -1.4853 -1.0033 N 0 0 0 0 0 0 -0.3838 -1.9972 -1.8085 C 0 0 0 0 0 0 0.5880 -2.8740 -0.9933 C 0 0 0 0 0 0 0.7742 -4.0469 -1.2982 O 0 0 0 0 0 0 1.2575 -2.3123 0.0212 N 0 0 0 0 0 0 1.1600 -1.0124 0.3877 C 0 0 0 0 0 0 0.0607 -0.1764 0.3549 C 0 0 0 0 0 0 0.3593 1.1845 0.7180 C 0 0 0 0 0 0 1.6715 1.3277 1.0967 C 0 0 0 0 0 0 2.5550 -0.1675 0.9978 S 0 0 0 0 0 0 2.3234 2.6000 1.5271 C 0 0 0 0 0 0 1.5126 3.8270 1.0817 C 0 0 0 0 0 0 0.0114 3.6309 1.3609 C 0 0 0 0 0 0 -0.5661 2.3813 0.6622 C 0 0 0 0 0 0 -6.9114 -0.9992 3.0329 H 0 0 0 0 0 0 -8.0870 0.2845 3.2851 H 0 0 0 0 0 0 -7.4577 -0.0235 1.6785 H 0 0 0 0 0 0 -5.0290 1.7628 4.8021 H 0 0 0 0 0 0 -6.7199 1.3773 5.0526 H 0 0 0 0 0 0 -5.5489 0.0798 4.9367 H 0 0 0 0 0 0 -6.7078 2.4404 1.4833 H 0 0 0 0 0 0 -7.3294 2.7687 3.0885 H 0 0 0 0 0 0 -5.6519 3.1330 2.7051 H 0 0 0 0 0 0 -5.7414 0.7008 0.2910 H 0 0 0 0 0 0 -3.7676 -0.0047 -0.9973 H 0 0 0 0 0 0 -1.5269 -0.4286 2.6674 H 0 0 0 0 0 0 -3.4732 0.2694 3.9579 H 0 0 0 0 0 0 0.1677 -1.1881 -2.2907 H 0 0 0 0 0 0 -0.7907 -2.6031 -2.6190 H 0 0 0 0 0 0 1.9707 -2.8794 0.4512 H 0 0 0 0 0 0 2.4159 2.5989 2.6138 H 0 0 0 0 0 0 3.3380 2.6592 1.1313 H 0 0 0 0 0 0 1.8862 4.7256 1.5738 H 0 0 0 0 0 0 1.6520 3.9801 0.0106 H 0 0 0 0 0 0 -0.1224 3.5222 2.4381 H 0 0 0 0 0 0 -0.5556 4.5167 1.0727 H 0 0 0 0 0 0 -0.7651 2.6231 -0.3824 H 0 0 0 0 0 0 -1.5361 2.1696 1.1067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC00924531 > 29.8814 > 4.57064e-05 > 1 > ZINC00924531-435 $$$$ ZINC00924560 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.0258 1.2364 0.2903 C 0 0 0 0 0 0 -0.1190 0.5543 0.1376 C 0 0 0 0 0 0 -1.5033 1.1726 0.2410 C 0 0 0 0 0 0 -2.2921 0.9839 -0.9886 N 0 0 0 0 0 0 -3.1799 -0.0556 -1.0536 C 0 0 0 0 0 0 -4.4034 -0.1199 -1.6991 C 0 0 0 0 0 0 -5.0406 -1.4078 -1.6379 C 0 0 0 0 0 0 -4.3123 -2.3001 -0.8951 C 0 0 0 0 0 0 -2.8515 -1.5922 -0.2762 S 0 0 0 0 0 0 -4.6735 -3.7260 -0.6333 C 0 0 0 0 0 0 -6.1331 -4.0282 -1.0140 C 0 0 0 0 0 0 -6.5229 -3.3495 -2.3407 C 0 0 0 0 0 0 -6.3446 -1.8186 -2.2819 C 0 0 0 0 0 0 -5.0007 1.0497 -2.4148 C 0 0 0 0 0 0 -4.2977 1.8047 -3.1663 N 0 0 0 0 0 0 -2.8735 1.5751 -3.3460 C 0 0 0 0 0 0 -2.0876 1.8196 -2.0414 C 0 0 0 0 0 0 -1.2992 2.7641 -2.0044 O 0 0 0 0 0 0 -6.4373 1.3868 -2.2385 C 0 0 0 0 0 0 -7.2032 1.8500 -3.3331 C 0 0 0 0 0 0 -8.5643 2.1722 -3.1608 C 0 0 0 0 0 0 -9.1651 2.0415 -1.8949 C 0 0 0 0 0 0 -8.4051 1.5935 -0.7982 C 0 0 0 0 0 0 -7.0435 1.2710 -0.9664 C 0 0 0 0 0 0 -10.4728 2.3473 -1.7312 F 0 0 0 0 0 0 1.9842 0.7450 0.2094 H 0 0 0 0 0 0 1.0218 2.2979 0.4934 H 0 0 0 0 0 0 -0.0755 -0.5052 -0.0690 H 0 0 0 0 0 0 -2.0184 0.7389 1.0987 H 0 0 0 0 0 0 -1.4162 2.2360 0.4746 H 0 0 0 0 0 0 -4.0093 -4.3665 -1.2148 H 0 0 0 0 0 0 -4.5001 -3.9753 0.4143 H 0 0 0 0 0 0 -6.2956 -5.1055 -1.0627 H 0 0 0 0 0 0 -6.7910 -3.6537 -0.2284 H 0 0 0 0 0 0 -5.8902 -3.7510 -3.1336 H 0 0 0 0 0 0 -7.5494 -3.5970 -2.6137 H 0 0 0 0 0 0 -6.4272 -1.4089 -3.2894 H 0 0 0 0 0 0 -7.1769 -1.4019 -1.7149 H 0 0 0 0 0 0 -2.6659 0.5735 -3.7273 H 0 0 0 0 0 0 -2.4972 2.2616 -4.1053 H 0 0 0 0 0 0 -6.7468 1.9607 -4.3070 H 0 0 0 0 0 0 -9.1499 2.5244 -3.9972 H 0 0 0 0 0 0 -8.8707 1.5031 0.1721 H 0 0 0 0 0 0 -6.4694 0.9359 -0.1141 H 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 17 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00924560 > 49.7398 > 6.66182e-05 > 1 > ZINC00924560-436 $$$$ ZINC00930369 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.4258 0.1211 -0.0889 C 0 0 0 0 0 0 -3.1424 0.5035 -0.0118 C 0 0 0 0 0 0 -2.0904 -0.1969 0.8319 C 0 0 0 0 0 0 -0.9524 -0.6700 0.0254 N 0 0 0 0 0 0 0.1743 0.1036 -0.0472 C 0 0 0 0 0 0 1.5001 -0.2885 -0.1312 C 0 0 0 0 0 0 2.4349 0.7980 -0.2509 C 0 0 0 0 0 0 1.8057 2.0151 -0.2212 C 0 0 0 0 0 0 0.0846 1.8542 -0.0511 S 0 0 0 0 0 0 2.4694 3.3494 -0.3220 C 0 0 0 0 0 0 3.9897 3.2489 -0.1117 C 0 0 0 0 0 0 4.5796 2.0305 -0.8463 C 0 0 0 0 0 0 3.9370 0.7062 -0.3847 C 0 0 0 0 0 0 1.9216 -1.7235 -0.0948 C 0 0 0 0 0 0 1.2895 -2.6254 -0.7420 N 0 0 0 0 0 0 0.1143 -2.3029 -1.5341 C 0 0 0 0 0 0 -1.0627 -1.8440 -0.6503 C 0 0 0 0 0 0 -2.0632 -2.5591 -0.5960 O 0 0 0 0 0 0 3.0997 -2.1500 0.7044 C 0 0 0 0 0 0 4.0992 -2.9221 0.0675 C 0 0 0 0 0 0 5.2437 -3.3368 0.7750 C 0 0 0 0 0 0 5.3947 -2.9885 2.1296 C 0 0 0 0 0 0 4.3974 -2.2339 2.7758 C 0 0 0 0 0 0 3.2473 -1.8150 2.0767 C 0 0 0 0 0 0 2.0541 -0.9153 2.9506 Cl 0 0 0 0 0 0 -4.7867 -0.7388 0.4574 H 0 0 0 0 0 0 -5.1333 0.6585 -0.7029 H 0 0 0 0 0 0 -2.8160 1.3655 -0.5752 H 0 0 0 0 0 0 -2.5442 -1.0314 1.3711 H 0 0 0 0 0 0 -1.7508 0.4866 1.6108 H 0 0 0 0 0 0 2.0367 4.0433 0.3997 H 0 0 0 0 0 0 2.2673 3.7670 -1.3090 H 0 0 0 0 0 0 4.1954 3.1432 0.9546 H 0 0 0 0 0 0 4.4769 4.1714 -0.4292 H 0 0 0 0 0 0 5.6614 1.9876 -0.7163 H 0 0 0 0 0 0 4.4047 2.1556 -1.9159 H 0 0 0 0 0 0 4.3674 0.4350 0.5798 H 0 0 0 0 0 0 4.2179 -0.0866 -1.0788 H 0 0 0 0 0 0 0.3285 -1.5488 -2.2938 H 0 0 0 0 0 0 -0.1974 -3.1920 -2.0833 H 0 0 0 0 0 0 3.9863 -3.1982 -0.9718 H 0 0 0 0 0 0 6.0019 -3.9264 0.2789 H 0 0 0 0 0 0 6.2699 -3.3089 2.6769 H 0 0 0 0 0 0 4.5090 -1.9793 3.8198 H 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 17 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 M END > ZINC00930369 > 53.347 > 0.000147232 > 1 > ZINC00930369-437 $$$$ ZINC00948525 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 3.3883 2.8689 -1.4464 C 0 0 0 0 0 0 3.7882 2.7995 0.0010 C 0 0 0 0 0 0 5.0969 2.8255 0.4343 C 0 0 0 0 0 0 5.2803 2.7171 2.1633 S 0 0 0 0 0 0 3.5439 2.6415 2.3798 C 0 0 0 0 0 0 2.8679 2.7025 1.1262 C 0 0 0 0 0 0 1.4563 2.6603 1.2419 C 0 0 0 0 0 0 0.8704 2.5554 2.4556 N 0 0 0 0 0 0 1.6395 2.5052 3.5363 C 0 0 0 0 0 0 2.9656 2.5440 3.6085 N 0 0 0 0 0 0 0.6478 2.7301 0.1301 O 0 0 0 0 0 0 -0.5191 3.4518 0.1942 C 0 0 0 0 0 0 -1.7395 2.7603 0.3024 C 0 0 0 0 0 0 -2.9551 3.4628 0.3481 C 0 0 0 0 0 0 -2.9835 4.8695 0.2872 C 0 0 0 0 0 0 -1.7389 5.5666 0.1887 C 0 0 0 0 0 0 -0.4941 4.8641 0.1179 C 0 0 0 0 0 0 0.7961 5.6689 -0.0255 C 0 0 0 0 0 0 0.6113 7.0997 -0.4928 C 0 0 0 0 0 0 -0.4888 7.7012 0.3490 C 0 0 0 0 0 0 -1.7440 7.0126 0.0998 N 0 0 0 0 0 0 -2.9585 7.7062 0.4967 C 0 0 0 0 0 0 -4.1615 7.0926 -0.1809 C 0 0 0 0 0 0 -4.2802 5.6703 0.3313 C 0 0 0 0 0 0 6.3166 2.9305 -0.4222 C 0 0 0 0 0 0 2.4391 2.3670 -1.6320 H 0 0 0 0 0 0 3.2869 3.9019 -1.7790 H 0 0 0 0 0 0 4.1245 2.3890 -2.0918 H 0 0 0 0 0 0 1.1193 2.4250 4.4796 H 0 0 0 0 0 0 -1.7389 1.6815 0.3553 H 0 0 0 0 0 0 -3.8803 2.9125 0.4313 H 0 0 0 0 0 0 1.4633 5.1495 -0.7121 H 0 0 0 0 0 0 1.2885 5.6661 0.9472 H 0 0 0 0 0 0 0.3311 7.1266 -1.5469 H 0 0 0 0 0 0 1.5402 7.6611 -0.3904 H 0 0 0 0 0 0 -0.5970 8.7581 0.1021 H 0 0 0 0 0 0 -0.2423 7.6461 1.4108 H 0 0 0 0 0 0 -3.0635 7.6723 1.5825 H 0 0 0 0 0 0 -2.8843 8.7581 0.2178 H 0 0 0 0 0 0 -5.0683 7.6573 0.0368 H 0 0 0 0 0 0 -4.0261 7.1018 -1.2634 H 0 0 0 0 0 0 -5.0440 5.1406 -0.2381 H 0 0 0 0 0 0 -4.6192 5.6832 1.3674 H 0 0 0 0 0 0 7.2121 3.0880 0.1797 H 0 0 0 0 0 0 6.4608 2.0192 -1.0027 H 0 0 0 0 0 0 6.2333 3.7661 -1.1173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 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 29 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 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00948525 > -0.76261 > 0.000138111 > 1 > ZINC00948525-438 $$$$ ZINC00954172 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -7.0524 -6.5019 0.5627 C 0 0 0 0 0 0 -6.6311 -5.0355 0.7388 C 0 0 1 0 0 0 -6.2418 -4.9179 1.7515 H 0 0 0 0 0 0 -5.4938 -4.6496 -0.2306 C 0 0 0 0 0 0 -4.9986 -3.2050 -0.0237 C 0 0 0 0 0 0 -6.1287 -2.2288 0.1706 C 0 0 0 0 0 0 -7.4096 -2.6480 0.4517 C 0 0 0 0 0 0 -8.5652 -1.3637 0.6539 S 0 0 0 0 0 0 -7.3238 -0.1613 0.3562 C 0 0 0 0 0 0 -6.0554 -0.7745 0.1185 C 0 0 0 0 0 0 -5.0051 0.1492 -0.1112 C 0 0 0 0 0 0 -5.2572 1.4715 -0.0974 N 0 0 0 0 0 0 -6.4960 1.8958 0.1336 C 0 0 0 0 0 0 -7.5864 1.1744 0.3705 N 0 0 0 0 0 0 -3.7423 -0.2677 -0.3253 N 0 0 0 0 0 0 -2.5294 0.3139 -0.4107 C 0 0 0 0 0 0 -2.3321 1.5165 -1.1233 C 0 0 0 0 0 0 -1.0502 2.0921 -1.2078 C 0 0 0 0 0 0 0.0489 1.4715 -0.5865 C 0 0 0 0 0 0 -0.1352 0.2456 0.1042 C 0 0 0 0 0 0 -1.4227 -0.3183 0.1948 C 0 0 0 0 0 0 0.9218 -0.4064 0.6993 O 0 0 0 0 0 0 2.2042 0.0381 0.2701 C 0 0 0 0 0 0 2.2401 1.5743 0.2626 C 0 0 0 0 0 0 1.2869 2.0659 -0.6727 O 0 0 0 0 0 0 -7.8301 -4.0760 0.5878 C 0 0 0 0 0 0 -6.2106 -7.1757 0.7247 H 0 0 0 0 0 0 -7.8318 -6.7747 1.2751 H 0 0 0 0 0 0 -7.4386 -6.6883 -0.4400 H 0 0 0 0 0 0 -5.8628 -4.7494 -1.2527 H 0 0 0 0 0 0 -4.6554 -5.3415 -0.1418 H 0 0 0 0 0 0 -4.3831 -2.9225 -0.8785 H 0 0 0 0 0 0 -4.3458 -3.1788 0.8500 H 0 0 0 0 0 0 -6.6327 2.9672 0.1309 H 0 0 0 0 0 0 -3.6943 -1.2620 -0.1759 H 0 0 0 0 0 0 -3.1633 2.0088 -1.6066 H 0 0 0 0 0 0 -0.9113 3.0183 -1.7447 H 0 0 0 0 0 0 -1.5452 -1.2441 0.7363 H 0 0 0 0 0 0 2.9601 -0.3565 0.9491 H 0 0 0 0 0 0 2.4212 -0.3596 -0.7223 H 0 0 0 0 0 0 2.0256 1.9727 1.2553 H 0 0 0 0 0 0 3.2302 1.9305 -0.0221 H 0 0 0 0 0 0 -8.5047 -4.1876 1.4376 H 0 0 0 0 0 0 -8.4074 -4.3480 -0.2967 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 26 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00954172 > 2_S_26_4_1_3 > -23.7858 > 7.19322e-05 > 1 > 2_S_26_4_1_3 > 2_S_26_4_1_3 > ZINC00954172-439 $$$$ ZINC00968754 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.9785 -1.0126 -5.1678 C 0 0 0 0 0 0 5.1720 -0.4353 -3.7771 C 0 0 0 0 0 0 4.3296 -0.8638 -2.7295 C 0 0 0 0 0 0 4.4864 -0.3410 -1.4311 C 0 0 0 0 0 0 5.4940 0.6160 -1.1761 C 0 0 0 0 0 0 6.3316 1.0529 -2.2204 C 0 0 0 0 0 0 6.1776 0.5287 -3.5215 C 0 0 0 0 0 0 7.0944 1.0124 -4.6311 C 0 0 0 0 0 0 5.6430 1.1584 0.1232 N 0 0 0 0 0 0 5.0605 0.6575 1.2203 C 0 0 0 0 0 0 5.1865 1.1923 2.3175 O 0 0 0 0 0 0 4.2656 -0.6434 1.0721 C 0 0 0 0 0 0 3.5594 -0.7665 -0.2964 C 0 0 1 0 0 0 3.3674 -1.8270 -0.4623 H 0 0 0 0 0 0 2.2053 -0.0490 -0.3133 C 0 0 0 0 0 0 2.0974 1.2740 -0.8029 C 0 0 0 0 0 0 0.8586 1.9357 -0.8130 C 0 0 0 0 0 0 -0.2870 1.2839 -0.3289 C 0 0 0 0 0 0 -0.1926 -0.0288 0.1689 C 0 0 0 0 0 0 1.0528 -0.7075 0.1852 C 0 0 0 0 0 0 1.2096 -1.9893 0.6702 O 0 0 0 0 0 0 0.0828 -2.6451 1.2338 C 0 0 0 0 0 0 0.7254 3.8206 -1.5232 Br 0 0 0 0 0 0 5.8853 -1.5171 -5.5018 H 0 0 0 0 0 0 4.1656 -1.7389 -5.1887 H 0 0 0 0 0 0 4.7377 -0.2223 -5.8790 H 0 0 0 0 0 0 3.5507 -1.5883 -2.9194 H 0 0 0 0 0 0 7.0966 1.7903 -2.0251 H 0 0 0 0 0 0 7.6589 0.1794 -5.0505 H 0 0 0 0 0 0 6.5151 1.4765 -5.4295 H 0 0 0 0 0 0 7.8096 1.7498 -4.2662 H 0 0 0 0 0 0 6.2255 1.9717 0.2450 H 0 0 0 0 0 0 3.5608 -0.7640 1.8953 H 0 0 0 0 0 0 4.9926 -1.4496 1.1685 H 0 0 0 0 0 0 2.9630 1.7991 -1.1771 H 0 0 0 0 0 0 -1.2376 1.7960 -0.3377 H 0 0 0 0 0 0 -1.0957 -0.4915 0.5352 H 0 0 0 0 0 0 0.3829 -3.6296 1.5926 H 0 0 0 0 0 0 -0.3163 -2.0926 2.0855 H 0 0 0 0 0 0 -0.7052 -2.7912 0.4938 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 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 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 35 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00968754 > 13_R_15_4_12_14 > -2.92322 > 5.9161e-05 > 1 > 13_R_15_4_12_14 > 13_R_15_4_12_14 > ZINC00968754-440 $$$$ ZINC00968755 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.6563 -3.4792 5.1013 C 0 0 0 0 0 0 2.2340 -3.3501 3.7033 C 0 0 0 0 0 0 1.4287 -2.8254 2.6704 C 0 0 0 0 0 0 1.9422 -2.6924 1.3656 C 0 0 0 0 0 0 3.2699 -3.0885 1.0894 C 0 0 0 0 0 0 4.0801 -3.6049 2.1190 C 0 0 0 0 0 0 3.5668 -3.7411 3.4264 C 0 0 0 0 0 0 4.4577 -4.3034 4.5199 C 0 0 0 0 0 0 3.7965 -2.9389 -0.2163 N 0 0 0 0 0 0 3.0570 -2.6753 -1.3015 C 0 0 0 0 0 0 3.5684 -2.5109 -2.4048 O 0 0 0 0 0 0 1.5353 -2.6340 -1.1319 C 0 0 0 0 0 0 1.0963 -2.0921 0.2467 C 0 0 2 0 0 0 0.0832 -2.4544 0.4242 H 0 0 0 0 0 0 1.0453 -0.5606 0.2748 C 0 0 0 0 0 0 2.1460 0.1878 0.7544 C 0 0 0 0 0 0 2.1040 1.5915 0.7748 C 0 0 0 0 0 0 0.9621 2.2643 0.3111 C 0 0 0 0 0 0 -0.1365 1.5327 -0.1765 C 0 0 0 0 0 0 -0.1060 0.1148 -0.2030 C 0 0 0 0 0 0 -1.1466 -0.6555 -0.6790 O 0 0 0 0 0 0 -2.2838 -0.0005 -1.2224 C 0 0 0 0 0 0 3.6825 2.6398 1.4704 Br 0 0 0 0 0 0 2.2319 -2.8820 5.8087 H 0 0 0 0 0 0 0.6223 -3.1356 5.1389 H 0 0 0 0 0 0 1.6744 -4.5190 5.4279 H 0 0 0 0 0 0 0.4155 -2.5115 2.8765 H 0 0 0 0 0 0 5.0975 -3.9002 1.9075 H 0 0 0 0 0 0 4.5833 -3.5755 5.3217 H 0 0 0 0 0 0 4.0218 -5.2104 4.9391 H 0 0 0 0 0 0 5.4481 -4.5544 4.1395 H 0 0 0 0 0 0 4.7900 -3.0388 -0.3526 H 0 0 0 0 0 0 1.1962 -3.6651 -1.2306 H 0 0 0 0 0 0 1.0687 -2.0770 -1.9448 H 0 0 0 0 0 0 3.0373 -0.3044 1.1129 H 0 0 0 0 0 0 0.9336 3.3435 0.3277 H 0 0 0 0 0 0 -0.9921 2.0884 -0.5272 H 0 0 0 0 0 0 -2.7921 0.6052 -0.4710 H 0 0 0 0 0 0 -2.0148 0.6265 -2.0736 H 0 0 0 0 0 0 -2.9934 -0.7481 -1.5765 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 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 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 35 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00968755 > 13_S_15_4_12_14 > -2.92322 > 7.8767e-05 > 1 > 13_S_15_4_12_14 > 13_S_15_4_12_14 > ZINC00968755-441 $$$$ ZINC00971304 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -10.1112 2.5837 0.4361 C 0 0 0 0 0 0 -8.6582 2.9206 0.1710 C 0 0 0 0 0 0 -8.0812 2.6295 -1.0820 C 0 0 0 0 0 0 -6.7285 2.9373 -1.3250 C 0 0 0 0 0 0 -5.9391 3.5232 -0.3125 C 0 0 0 0 0 0 -6.5221 3.8314 0.9366 C 0 0 0 0 0 0 -7.8752 3.5231 1.1773 C 0 0 0 0 0 0 -5.3737 4.7765 2.4798 I 0 0 0 0 0 0 -4.6313 3.8518 -0.5645 O 0 0 0 0 0 0 -3.6681 2.9450 -0.3240 C 0 0 0 0 0 0 -3.8611 1.7823 0.0303 O 0 0 0 0 0 0 -2.4496 3.5527 -0.5593 N 0 0 0 0 0 0 -1.2008 3.0388 -0.1380 C 0 0 0 0 0 0 -0.6255 1.8937 -0.7470 C 0 0 0 0 0 0 0.6338 1.4330 -0.3112 C 0 0 0 0 0 0 1.3314 2.1101 0.7073 C 0 0 0 0 0 0 0.7704 3.2618 1.2911 C 0 0 0 0 0 0 -0.4902 3.7326 0.8712 C 0 0 0 0 0 0 -1.0767 4.9707 1.5278 C 0 0 0 0 0 0 2.6844 1.6069 1.1655 C 0 0 0 0 0 0 -1.3233 1.1493 -1.8727 C 0 0 0 0 0 0 -10.1965 1.5700 0.8284 H 0 0 0 0 0 0 -10.5457 3.2707 1.1631 H 0 0 0 0 0 0 -10.7000 2.6481 -0.4795 H 0 0 0 0 0 0 -8.6710 2.1681 -1.8612 H 0 0 0 0 0 0 -6.2911 2.7134 -2.2868 H 0 0 0 0 0 0 -8.3067 3.7546 2.1401 H 0 0 0 0 0 0 -2.5113 4.5393 -0.7465 H 0 0 0 0 0 0 1.0706 0.5558 -0.7657 H 0 0 0 0 0 0 1.3098 3.7836 2.0680 H 0 0 0 0 0 0 -1.2169 5.7624 0.7921 H 0 0 0 0 0 0 -2.0425 4.7382 1.9775 H 0 0 0 0 0 0 -0.4256 5.3525 2.3143 H 0 0 0 0 0 0 3.4757 2.0590 0.5673 H 0 0 0 0 0 0 2.8586 1.8560 2.2126 H 0 0 0 0 0 0 2.7511 0.5234 1.0631 H 0 0 0 0 0 0 -2.0774 0.4752 -1.4663 H 0 0 0 0 0 0 -1.8100 1.8418 -2.5591 H 0 0 0 0 0 0 -0.6154 0.5554 -2.4504 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 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 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 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 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00971304 > -5.41048 > 9.25713e-05 > 1 > ZINC00971304-442 $$$$ ZINC00973735 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.1617 1.5960 0.0338 C 0 0 0 0 0 0 -0.5240 0.2967 0.1565 N 0 0 0 0 0 0 -0.2332 -0.6638 -0.8028 C 0 0 0 0 0 0 0.3273 -1.7229 -0.1504 C 0 0 0 0 0 0 0.3667 -1.3380 1.2148 C 0 0 0 0 0 0 -0.1382 -0.1198 1.3891 N 0 0 0 0 0 0 1.0183 -3.4623 -0.9185 Br 0 0 0 0 0 0 -0.4876 -0.5756 -2.2612 C 0 0 0 0 0 0 -0.8102 -1.5719 -2.9045 O 0 0 0 0 0 0 -0.2671 0.6347 -2.8069 N 0 0 0 0 0 0 -0.4470 1.0712 -4.1475 C 0 0 0 0 0 0 -1.2446 0.3891 -5.0974 C 0 0 0 0 0 0 -1.3898 0.8998 -6.4012 C 0 0 0 0 0 0 -0.7500 2.0998 -6.7770 C 0 0 0 0 0 0 0.0360 2.7855 -5.8281 C 0 0 0 0 0 0 0.1826 2.2766 -4.5236 C 0 0 0 0 0 0 -0.9026 2.6540 -8.1877 C 0 0 0 0 0 0 -2.3665 3.0155 -8.5102 C 0 0 0 0 0 0 -2.5024 3.5974 -9.9273 C 0 0 0 0 0 0 -1.9278 2.6372 -10.9815 C 0 0 0 0 0 0 -0.4673 2.2756 -10.6663 C 0 0 0 0 0 0 -0.3304 1.6932 -9.2495 C 0 0 0 0 0 0 -0.4351 2.3365 -0.3000 H 0 0 0 0 0 0 -1.9866 1.5455 -0.6778 H 0 0 0 0 0 0 -1.5624 1.9112 0.9987 H 0 0 0 0 0 0 0.7448 -1.8862 2.0656 H 0 0 0 0 0 0 0.1192 1.3164 -2.1756 H 0 0 0 0 0 0 -1.7614 -0.5267 -4.8520 H 0 0 0 0 0 0 -1.9990 0.3614 -7.1125 H 0 0 0 0 0 0 0.5328 3.7066 -6.0964 H 0 0 0 0 0 0 0.7924 2.8228 -3.8189 H 0 0 0 0 0 0 -0.3221 3.5766 -8.2403 H 0 0 0 0 0 0 -3.0004 2.1325 -8.4226 H 0 0 0 0 0 0 -2.7397 3.7350 -7.7803 H 0 0 0 0 0 0 -1.9823 4.5547 -9.9816 H 0 0 0 0 0 0 -3.5509 3.8045 -10.1449 H 0 0 0 0 0 0 -1.9944 3.0885 -11.9723 H 0 0 0 0 0 0 -2.5307 1.7285 -11.0167 H 0 0 0 0 0 0 0.1585 3.1643 -10.7590 H 0 0 0 0 0 0 -0.0946 1.5595 -11.3997 H 0 0 0 0 0 0 0.7196 1.4885 -9.0363 H 0 0 0 0 0 0 -0.8450 0.7328 -9.2051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00973735 > 34.0457 > 0.000135552 > 1 > ZINC00973735-443 $$$$ ZINC00979766 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.6973 4.5443 -0.7660 C 0 0 0 0 0 0 -2.4675 3.1836 -0.4301 O 0 0 0 0 0 0 -1.1634 2.7719 -0.2302 C 0 0 0 0 0 0 -0.0401 3.6293 -0.3275 C 0 0 0 0 0 0 1.2646 3.1411 -0.1124 C 0 0 0 0 0 0 1.4577 1.7738 0.1985 C 0 0 0 0 0 0 0.3437 0.9176 0.2985 C 0 0 0 0 0 0 -0.9652 1.4113 0.0894 C 0 0 0 0 0 0 -2.1410 0.6198 0.1630 N 0 0 0 0 0 0 -2.3178 -0.6524 0.5533 C 0 0 0 0 0 0 -1.4295 -1.4075 0.9413 O 0 0 0 0 0 0 -3.7468 -1.1068 0.5014 C 0 0 0 0 0 0 -4.7446 -0.3297 1.1369 C 0 0 0 0 0 0 -6.0912 -0.7418 1.1264 C 0 0 0 0 0 0 -6.4529 -1.9384 0.4817 C 0 0 0 0 0 0 -5.4673 -2.7185 -0.1516 C 0 0 0 0 0 0 -4.1177 -2.3126 -0.1463 C 0 0 0 0 0 0 -2.7794 -3.4695 -1.1305 Br 0 0 0 0 0 0 2.8454 1.2009 0.4512 C 0 0 0 0 0 0 3.9829 2.1063 -0.0405 C 0 0 0 0 0 0 3.7424 3.5635 0.3646 C 0 0 0 0 0 0 2.4403 4.0993 -0.2466 C 0 0 0 0 0 0 -3.7671 4.7074 -0.8957 H 0 0 0 0 0 0 -2.3560 5.2135 0.0250 H 0 0 0 0 0 0 -2.2079 4.8118 -1.7036 H 0 0 0 0 0 0 -0.1547 4.6737 -0.5712 H 0 0 0 0 0 0 0.5204 -0.1202 0.5356 H 0 0 0 0 0 0 -2.9762 1.1145 -0.1095 H 0 0 0 0 0 0 -4.4763 0.5815 1.6532 H 0 0 0 0 0 0 -6.8450 -0.1441 1.6196 H 0 0 0 0 0 0 -7.4845 -2.2600 0.4730 H 0 0 0 0 0 0 -5.7430 -3.6354 -0.6515 H 0 0 0 0 0 0 2.9444 1.0422 1.5258 H 0 0 0 0 0 0 2.9266 0.2183 -0.0159 H 0 0 0 0 0 0 4.9385 1.7491 0.3448 H 0 0 0 0 0 0 4.0458 2.0471 -1.1280 H 0 0 0 0 0 0 3.6815 3.6219 1.4522 H 0 0 0 0 0 0 4.5826 4.1916 0.0671 H 0 0 0 0 0 0 2.1871 5.0576 0.2085 H 0 0 0 0 0 0 2.5903 4.2889 -1.3102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 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 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 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00979766 > 14.3303 > 0.000104171 > 1 > ZINC00979766-444 $$$$ ZINC00985746 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -4.7274 5.6500 -0.1375 C 0 0 0 0 0 0 -3.4486 6.2069 -0.3065 C 0 0 0 0 0 0 -2.3116 5.3775 -0.2806 C 0 0 0 0 0 0 -2.4360 3.9787 -0.0787 C 0 0 0 0 0 0 -3.7250 3.4299 0.0782 C 0 0 0 0 0 0 -4.8632 4.2639 0.0530 C 0 0 0 0 0 0 -3.9255 1.9433 0.2973 C 0 0 0 0 0 0 -2.7121 0.9877 0.0271 C 0 0 0 0 0 0 -2.7722 -0.1270 1.1072 C 0 0 0 0 0 0 -3.8998 -1.0583 0.6558 C 0 0 0 0 0 0 -3.8880 -1.0028 -0.8767 C 0 0 0 0 0 0 -3.0065 0.1946 -1.2700 C 0 0 0 0 0 0 -1.3465 1.7282 -0.0521 C 0 0 0 0 0 0 -1.2710 3.0755 -0.0680 C 0 0 0 0 0 0 -0.0393 3.7088 -0.0362 N 0 0 0 0 0 0 -0.0318 4.7165 0.0012 H 0 0 0 0 0 0 1.1535 3.0908 0.0736 C 0 0 0 0 0 0 2.4871 4.0778 0.2608 S 0 0 0 0 0 0 1.0980 1.7117 -0.0034 N 0 0 0 0 0 0 -0.0663 0.9818 -0.1045 C 0 0 0 0 0 0 -0.0284 -0.2418 -0.2564 O 0 0 0 0 0 0 2.3780 0.9441 0.0062 C 0 0 0 0 0 0 3.0627 0.8773 -1.3812 C 0 0 0 0 0 0 2.2701 0.1520 -2.4719 C 0 0 0 0 0 0 3.3060 -0.1862 -3.5479 C 0 0 0 0 0 0 4.6620 -0.2522 -2.8282 C 0 0 0 0 0 0 4.3918 0.1199 -1.3651 C 0 0 0 0 0 0 -5.6027 6.2836 -0.1570 H 0 0 0 0 0 0 -3.3398 7.2710 -0.4603 H 0 0 0 0 0 0 -1.3506 5.8453 -0.4295 H 0 0 0 0 0 0 -5.8494 3.8410 0.1813 H 0 0 0 0 0 0 -4.8041 1.6259 -0.2667 H 0 0 0 0 0 0 -4.2315 1.8692 1.3414 H 0 0 0 0 0 0 -1.8678 -0.7273 1.1603 H 0 0 0 0 0 0 -2.9285 0.2543 2.1172 H 0 0 0 0 0 0 -4.8569 -0.6937 1.0312 H 0 0 0 0 0 0 -3.7704 -2.0733 1.0338 H 0 0 0 0 0 0 -4.9013 -0.8957 -1.2658 H 0 0 0 0 0 0 -3.4783 -1.9237 -1.2946 H 0 0 0 0 0 0 -3.4752 0.8135 -2.0368 H 0 0 0 0 0 0 -2.0931 -0.1926 -1.7211 H 0 0 0 0 0 0 3.0747 1.3590 0.7355 H 0 0 0 0 0 0 2.2433 -0.0714 0.3829 H 0 0 0 0 0 0 3.2699 1.8882 -1.7356 H 0 0 0 0 0 0 1.8505 -0.7733 -2.0738 H 0 0 0 0 0 0 1.4446 0.7480 -2.8622 H 0 0 0 0 0 0 3.3292 0.6003 -4.3036 H 0 0 0 0 0 0 3.0645 -1.1198 -4.0576 H 0 0 0 0 0 0 5.3561 0.4586 -3.2788 H 0 0 0 0 0 0 5.1152 -1.2413 -2.9053 H 0 0 0 0 0 0 5.2002 0.7086 -0.9294 H 0 0 0 0 0 0 4.2941 -0.7912 -0.7726 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC00985746 > 63.2474 > 9.12302e-05 > 1 > ZINC00985746-445 $$$$ ZINC00999291 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.9811 3.8908 0.6828 C 0 0 0 0 0 0 1.9171 2.4104 0.3341 C 0 0 0 0 0 0 0.7529 1.9095 -0.2655 C 0 0 0 0 0 0 0.6590 0.5504 -0.5967 C 0 0 0 0 0 0 1.7446 -0.3240 -0.3317 C 0 0 0 0 0 0 2.9413 0.1726 0.2754 C 0 0 0 0 0 0 3.0153 1.5596 0.6099 C 0 0 0 0 0 0 4.1068 2.1110 1.1880 N 0 0 0 0 0 0 5.1697 1.3452 1.4646 C 0 0 0 0 0 0 5.2086 -0.0207 1.1682 C 0 0 0 0 0 0 4.0948 -0.6237 0.5633 C 0 0 0 0 0 0 4.2139 -1.9439 0.3088 N 0 0 0 0 0 0 4.8758 -2.6314 -0.6406 C 0 0 0 0 0 0 5.9540 -2.0606 -1.3525 C 0 0 0 0 0 0 6.6207 -2.8041 -2.3454 C 0 0 0 0 0 0 6.2133 -4.1199 -2.6333 C 0 0 0 0 0 0 5.1383 -4.6922 -1.9282 C 0 0 0 0 0 0 4.4714 -3.9502 -0.9344 C 0 0 0 0 0 0 7.0301 -5.0294 -3.8495 Cl 0 0 0 0 0 0 6.3476 2.0392 2.1128 C 0 0 0 0 0 0 1.5891 -1.7403 -0.6856 N 0 3 0 0 0 0 1.6246 -2.0421 -1.8731 O 0 0 0 0 0 0 1.4086 -2.5368 0.2318 O 0 5 0 0 0 0 -0.6273 0.0447 -1.2338 C 0 0 0 0 0 0 2.1421 4.0186 1.7539 H 0 0 0 0 0 0 2.8109 4.3655 0.1578 H 0 0 0 0 0 0 1.0649 4.4157 0.4130 H 0 0 0 0 0 0 -0.0747 2.5743 -0.4691 H 0 0 0 0 0 0 6.0864 -0.6055 1.4062 H 0 0 0 0 0 0 3.4289 -2.4748 0.6727 H 0 0 0 0 0 0 6.2774 -1.0506 -1.1496 H 0 0 0 0 0 0 7.4437 -2.3646 -2.8886 H 0 0 0 0 0 0 4.8235 -5.7005 -2.1523 H 0 0 0 0 0 0 3.6441 -4.4040 -0.4080 H 0 0 0 0 0 0 7.0502 2.3750 1.3504 H 0 0 0 0 0 0 6.0218 2.9083 2.6854 H 0 0 0 0 0 0 6.8691 1.3644 2.7916 H 0 0 0 0 0 0 -0.4425 -0.2858 -2.2568 H 0 0 0 0 0 0 -1.0362 -0.7941 -0.6691 H 0 0 0 0 0 0 -1.3918 0.8214 -1.2691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00999291 > -28.3805 > 8.04169e-05 > 1 > ZINC00999291-446 $$$$ ZINC01003665 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.9168 0.8237 0.5225 C 0 0 0 0 0 0 -0.8246 1.8341 0.8063 C 0 0 0 0 0 0 0.5286 1.4418 0.7777 C 0 0 0 0 0 0 1.5406 2.3782 1.0609 C 0 0 0 0 0 0 1.2041 3.7119 1.3643 C 0 0 0 0 0 0 -0.1513 4.1208 1.3779 C 0 0 0 0 0 0 -1.1601 3.1688 1.1132 C 0 0 0 0 0 0 -0.5322 5.5368 1.7065 C 0 0 0 0 0 0 -1.5484 5.7555 2.3628 O 0 0 0 0 0 0 0.2970 6.4472 1.1519 N 0 0 0 0 0 0 0.3275 7.8087 1.2064 C 0 0 0 0 0 0 -0.6580 8.8337 2.0967 S 0 0 0 0 0 0 1.3607 8.2248 0.4209 N 0 0 0 0 0 0 1.7502 9.5535 0.0959 C 0 0 0 0 0 0 0.8460 10.4161 -0.5626 C 0 0 0 0 0 0 1.2518 11.7007 -0.9607 C 0 0 0 0 0 0 2.5713 12.1228 -0.7256 C 0 0 0 0 0 0 3.4936 11.2664 -0.0889 C 0 0 0 0 0 0 3.0854 9.9734 0.3313 C 0 0 0 0 0 0 4.0688 9.0443 1.0356 C 0 0 0 0 0 0 4.9129 11.7625 0.1294 C 0 0 0 0 0 0 -2.2426 0.3526 1.4503 H 0 0 0 0 0 0 -2.7803 1.3031 0.0601 H 0 0 0 0 0 0 -1.5634 0.0445 -0.1533 H 0 0 0 0 0 0 0.7945 0.4188 0.5515 H 0 0 0 0 0 0 2.5755 2.0670 1.0552 H 0 0 0 0 0 0 1.9952 4.4069 1.6060 H 0 0 0 0 0 0 -2.1985 3.4709 1.1477 H 0 0 0 0 0 0 0.9917 6.0039 0.5807 H 0 0 0 0 0 0 1.9977 7.5279 0.0758 H 0 0 0 0 0 0 -0.1676 10.0978 -0.7604 H 0 0 0 0 0 0 0.5503 12.3600 -1.4505 H 0 0 0 0 0 0 2.8708 13.1122 -1.0404 H 0 0 0 0 0 0 4.5871 8.4219 0.3066 H 0 0 0 0 0 0 4.8146 9.5976 1.6046 H 0 0 0 0 0 0 3.5665 8.3962 1.7535 H 0 0 0 0 0 0 5.0939 11.9401 1.1898 H 0 0 0 0 0 0 5.6384 11.0343 -0.2338 H 0 0 0 0 0 0 5.0930 12.6983 -0.4004 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 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 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 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 21 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC01003665 > 15.6892 > 0.000104529 > 1 > ZINC01003665-447 $$$$ ZINC01003666 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -5.3956 -1.8226 0.3279 C 0 0 0 0 0 0 -4.3365 -0.7780 0.6138 C 0 0 0 0 0 0 -4.6600 0.5920 0.5473 C 0 0 0 0 0 0 -3.6781 1.5639 0.8207 C 0 0 0 0 0 0 -2.3607 1.1789 1.1521 C 0 0 0 0 0 0 -2.0472 -0.1990 1.2381 C 0 0 0 0 0 0 -3.0298 -1.1712 0.9658 C 0 0 0 0 0 0 -1.3283 2.2307 1.4450 C 0 0 0 0 0 0 -1.6611 3.2635 2.0227 O 0 0 0 0 0 0 -0.1096 1.9248 0.9497 N 0 0 0 0 0 0 1.0874 2.5747 1.0009 C 0 0 0 0 0 0 1.4634 3.9940 1.8123 S 0 0 0 0 0 0 1.9844 1.8326 0.2920 N 0 0 0 0 0 0 3.3423 2.1299 -0.0086 C 0 0 0 0 0 0 3.6683 3.2964 -0.7353 C 0 0 0 0 0 0 4.9984 3.5530 -1.1073 C 0 0 0 0 0 0 6.0081 2.6331 -0.7772 C 0 0 0 0 0 0 5.6970 1.4525 -0.0709 C 0 0 0 0 0 0 4.3577 1.1953 0.3230 C 0 0 0 0 0 0 4.0114 -0.0697 1.1016 C 0 0 0 0 0 0 6.8208 0.4816 0.2495 C 0 0 0 0 0 0 -6.1170 -1.4555 -0.4028 H 0 0 0 0 0 0 -4.9491 -2.7342 -0.0702 H 0 0 0 0 0 0 -5.9322 -2.0738 1.2432 H 0 0 0 0 0 0 -5.6629 0.9048 0.2931 H 0 0 0 0 0 0 -3.9368 2.6134 0.7760 H 0 0 0 0 0 0 -1.0605 -0.5253 1.5330 H 0 0 0 0 0 0 -2.7808 -2.2206 1.0389 H 0 0 0 0 0 0 -0.1336 1.0655 0.4336 H 0 0 0 0 0 0 1.7037 0.9134 -0.0027 H 0 0 0 0 0 0 2.8985 4.0049 -1.0060 H 0 0 0 0 0 0 5.2420 4.4545 -1.6501 H 0 0 0 0 0 0 7.0264 2.8415 -1.0729 H 0 0 0 0 0 0 3.7498 -0.8746 0.4152 H 0 0 0 0 0 0 4.8413 -0.4053 1.7219 H 0 0 0 0 0 0 3.1766 0.0930 1.7830 H 0 0 0 0 0 0 7.0294 0.4824 1.3197 H 0 0 0 0 0 0 6.5573 -0.5311 -0.0563 H 0 0 0 0 0 0 7.7407 0.7528 -0.2692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 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 21 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC01003666 > 15.7803 > 7.00039e-05 > 1 > ZINC01003666-448 $$$$ ZINC01009282 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -10.8890 -1.2060 3.8240 C 0 0 0 0 0 0 -9.6324 -0.8186 3.0722 C 0 0 0 0 0 0 -8.7928 0.1962 3.5723 C 0 0 0 0 0 0 -7.6245 0.5593 2.8751 C 0 0 0 0 0 0 -7.2790 -0.0958 1.6684 C 0 0 0 0 0 0 -8.1323 -1.1021 1.1670 C 0 0 0 0 0 0 -9.3002 -1.4644 1.8651 C 0 0 0 0 0 0 -6.1298 0.2285 0.8970 N 0 0 0 0 0 0 -5.0158 0.8849 1.2682 C 0 0 0 0 0 0 -4.7560 1.2387 2.4177 O 0 0 0 0 0 0 -4.0126 1.0858 0.1744 C 0 0 0 0 0 0 -4.2923 1.3257 -1.1990 C 0 0 0 0 0 0 -3.1777 1.5078 -1.8951 N 0 0 0 0 0 0 -2.1772 1.3843 -0.9850 N 0 0 0 0 0 0 -2.6561 1.1711 0.2946 C 0 0 0 0 0 0 -1.7607 1.0878 1.3597 N 0 0 0 0 0 0 -0.4109 1.5964 1.1700 C 0 0 2 0 0 0 -0.4620 2.6867 1.1978 H 0 0 0 0 0 0 0.1423 1.1636 -0.2031 C 0 0 0 0 0 0 -0.7854 1.5964 -1.3600 C 0 0 1 0 0 0 -0.6753 2.6733 -1.4896 H 0 0 0 0 0 0 -0.4254 0.9144 -2.6940 C 0 0 0 0 0 0 0.8051 1.2605 -3.0740 F 0 0 0 0 0 0 -0.4986 -0.4143 -2.6000 F 0 0 0 0 0 0 0.4804 1.1371 2.3041 C 0 0 0 0 0 0 0.5510 1.9159 3.5948 C 0 0 0 0 0 0 1.7350 1.8994 2.6540 C 0 0 0 0 0 0 -11.7280 -0.5919 3.4962 H 0 0 0 0 0 0 -11.1403 -2.2528 3.6513 H 0 0 0 0 0 0 -10.7588 -1.0653 4.8975 H 0 0 0 0 0 0 -9.0400 0.7048 4.4930 H 0 0 0 0 0 0 -7.0126 1.3495 3.2842 H 0 0 0 0 0 0 -7.8978 -1.6129 0.2446 H 0 0 0 0 0 0 -9.9394 -2.2405 1.4694 H 0 0 0 0 0 0 -6.1294 -0.1226 -0.0457 H 0 0 0 0 0 0 -5.2457 1.3829 -1.7037 H 0 0 0 0 0 0 -2.1357 1.0648 2.3015 H 0 0 0 0 0 0 0.2517 0.0784 -0.2150 H 0 0 0 0 0 0 1.1415 1.5713 -0.3589 H 0 0 0 0 0 0 -1.1040 1.2205 -3.4913 H 0 0 0 0 0 0 0.5518 0.0540 2.3954 H 0 0 0 0 0 0 -0.0268 2.8357 3.6631 H 0 0 0 0 0 0 0.6310 1.3467 4.5188 H 0 0 0 0 0 0 2.6072 1.3203 2.9508 H 0 0 0 0 0 0 1.9476 2.8106 2.0982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 40 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01009282 > 17_R_16_25_19_18 > 20_S_14_22_19_21 > 28.0164 > 7.13316e-05 > 1 > 17_R_16_25_19_18 > 20_S_14_22_19_21 > 17_R_16_25_19_18 > 20_S_14_22_19_21 > ZINC01009282-449 $$$$ ZINC01009284 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.7141 -0.1845 0.1818 C 0 0 0 0 0 0 5.2511 0.2071 0.1580 C 0 0 0 0 0 0 4.8261 1.3185 -0.5960 C 0 0 0 0 0 0 3.4659 1.6818 -0.6156 C 0 0 0 0 0 0 2.5129 0.9366 0.1116 C 0 0 0 0 0 0 2.9475 -0.1716 0.8785 C 0 0 0 0 0 0 4.3081 -0.5338 0.8974 C 0 0 0 0 0 0 1.1623 1.3772 0.0587 N 0 0 0 0 0 0 0.0382 0.7081 0.3727 C 0 0 0 0 0 0 -0.0109 -0.4843 0.6723 O 0 0 0 0 0 0 -1.2251 1.5010 0.2335 C 0 0 0 0 0 0 -1.3818 2.8966 0.4591 C 0 0 0 0 0 0 -2.6389 3.2797 0.2752 N 0 0 0 0 0 0 -3.3052 2.1360 -0.0259 N 0 0 0 0 0 0 -2.4742 1.0317 -0.0524 C 0 0 0 0 0 0 -3.0075 -0.2225 -0.3408 N 0 0 0 0 0 0 -4.4409 -0.4031 -0.1719 C 0 0 1 0 0 0 -4.6472 -0.4280 0.8997 H 0 0 0 0 0 0 -5.2106 0.7782 -0.8002 C 0 0 0 0 0 0 -4.7414 2.1516 -0.2634 C 0 0 1 0 0 0 -4.9278 2.8980 -1.0361 H 0 0 0 0 0 0 -5.5014 2.5940 1.0018 C 0 0 0 0 0 0 -6.7943 2.7786 0.7326 F 0 0 0 0 0 0 -5.3806 1.7055 1.9891 F 0 0 0 0 0 0 -4.8700 -1.7295 -0.7618 C 0 0 0 0 0 0 -6.1397 -2.4008 -0.2985 C 0 0 0 0 0 0 -4.7953 -2.9969 0.0539 C 0 0 0 0 0 0 7.2242 0.3155 1.0054 H 0 0 0 0 0 0 6.8262 -1.2615 0.3113 H 0 0 0 0 0 0 7.2083 0.0942 -0.7494 H 0 0 0 0 0 0 5.5414 1.8973 -1.1625 H 0 0 0 0 0 0 3.1641 2.5369 -1.2024 H 0 0 0 0 0 0 2.2570 -0.7568 1.4674 H 0 0 0 0 0 0 4.6219 -1.3837 1.4861 H 0 0 0 0 0 0 1.0253 2.3046 -0.3053 H 0 0 0 0 0 0 -0.6419 3.6319 0.7404 H 0 0 0 0 0 0 -2.4097 -1.0257 -0.1809 H 0 0 0 0 0 0 -6.2839 0.6599 -0.6492 H 0 0 0 0 0 0 -5.0560 0.7576 -1.8798 H 0 0 0 0 0 0 -5.1143 3.5436 1.3742 H 0 0 0 0 0 0 -4.6487 -1.8312 -1.8234 H 0 0 0 0 0 0 -6.7028 -1.9233 0.5015 H 0 0 0 0 0 0 -6.7386 -2.9143 -1.0480 H 0 0 0 0 0 0 -4.4945 -3.9069 -0.4613 H 0 0 0 0 0 0 -4.4625 -2.9147 1.0870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 40 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01009284 > 17_S_16_25_19_18 > 20_S_14_22_19_21 > 28.8184 > 7.14559e-05 > 1 > 17_S_16_25_19_18 > 20_S_14_22_19_21 > 17_S_16_25_19_18 > 20_S_14_22_19_21 > ZINC01009284-450 $$$$ ZINC01009285 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.7856 9.9952 0.2709 C 0 0 0 0 0 0 1.6906 8.4845 0.2138 C 0 0 0 0 0 0 0.7260 7.8647 -0.6046 C 0 0 0 0 0 0 0.6384 6.4603 -0.6555 C 0 0 0 0 0 0 1.5164 5.6580 0.1046 C 0 0 0 0 0 0 2.4753 6.2863 0.9356 C 0 0 0 0 0 0 2.5618 7.6908 0.9857 C 0 0 0 0 0 0 1.3531 4.2486 0.0163 N 0 0 0 0 0 0 2.2128 3.2714 0.3563 C 0 0 0 0 0 0 3.3742 3.4499 0.7215 O 0 0 0 0 0 0 1.6900 1.8812 0.1636 C 0 0 0 0 0 0 0.3493 1.4461 0.3507 C 0 0 0 0 0 0 0.2308 0.1411 0.1433 N 0 0 0 0 0 0 1.4831 -0.2731 -0.1803 N 0 0 0 0 0 0 2.4044 0.7571 -0.1329 C 0 0 0 0 0 0 3.7507 0.4883 -0.3744 N 0 0 0 0 0 0 4.2060 -0.8911 -0.2927 C 0 0 1 0 0 0 4.2629 -1.1579 0.7645 H 0 0 0 0 0 0 3.2017 -1.8344 -0.9859 C 0 0 0 0 0 0 1.7765 -1.6816 -0.4100 C 0 0 2 0 0 0 1.7635 -2.1502 0.5744 H 0 0 0 0 0 0 0.7089 -2.3700 -1.2820 C 0 0 0 0 0 0 0.6938 -1.8738 -2.5203 F 0 0 0 0 0 0 0.9328 -3.6833 -1.3380 F 0 0 0 0 0 0 5.5933 -1.0151 -0.8855 C 0 0 0 0 0 0 6.5018 -2.1523 -0.4866 C 0 0 0 0 0 0 6.8183 -0.7399 -0.0483 C 0 0 0 0 0 0 1.1505 10.3823 1.0679 H 0 0 0 0 0 0 2.8107 10.3133 0.4631 H 0 0 0 0 0 0 1.4670 10.4424 -0.6712 H 0 0 0 0 0 0 0.0492 8.4634 -1.1970 H 0 0 0 0 0 0 -0.1082 6.0081 -1.2918 H 0 0 0 0 0 0 3.1526 5.7124 1.5504 H 0 0 0 0 0 0 3.3011 8.1537 1.6234 H 0 0 0 0 0 0 0.4923 3.9391 -0.4024 H 0 0 0 0 0 0 -0.5228 2.0175 0.6335 H 0 0 0 0 0 0 4.4255 1.2260 -0.2054 H 0 0 0 0 0 0 3.1852 -1.6115 -2.0535 H 0 0 0 0 0 0 3.5266 -2.8714 -0.8970 H 0 0 0 0 0 0 -0.2904 -2.2336 -0.8663 H 0 0 0 0 0 0 5.6524 -0.7156 -1.9312 H 0 0 0 0 0 0 6.1448 -2.8457 0.2724 H 0 0 0 0 0 0 7.1257 -2.5915 -1.2626 H 0 0 0 0 0 0 7.6518 -0.2347 -0.5322 H 0 0 0 0 0 0 6.6689 -0.4914 1.0008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 40 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01009285 > 17_S_16_25_19_18 > 20_R_14_22_19_21 > 28.0164 > 9.34194e-05 > 1 > 17_S_16_25_19_18 > 20_R_14_22_19_21 > 17_S_16_25_19_18 > 20_R_14_22_19_21 > ZINC01009285-451 $$$$ ZINC01013474 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.8428 -0.5579 1.4507 C 0 0 0 0 0 0 -2.6471 -0.2120 0.2338 C 0 0 0 0 0 0 -2.4007 0.7342 -0.7308 C 0 0 0 0 0 0 -3.4847 0.6757 -1.6140 N 0 0 0 0 0 0 -3.8083 1.3700 -2.7506 C 0 0 0 0 0 0 -4.9638 1.0767 -3.4337 C 0 0 0 0 0 0 -5.8271 0.0576 -2.9741 C 0 0 0 0 0 0 -5.5169 -0.6511 -1.8377 C 0 0 0 0 0 0 -4.3285 -0.3571 -1.1234 C 0 0 0 0 0 0 -3.8223 -0.8978 -0.0213 N 0 0 0 0 0 0 -5.3617 1.9547 -4.8619 Cl 0 0 0 0 0 0 -1.3087 1.7133 -0.9039 C 0 0 0 0 0 0 -1.5023 2.8021 -1.4400 O 0 0 0 0 0 0 -0.1042 1.2976 -0.4940 N 0 0 0 0 0 0 1.0364 2.0187 -0.6022 N 0 0 0 0 0 0 2.1434 1.5307 -0.1566 C 0 0 0 0 0 0 2.2421 0.1790 0.5324 C 0 0 0 0 0 0 2.1932 -1.0185 -0.4467 C 0 0 0 0 0 0 3.4030 -1.1899 -1.3914 C 0 0 0 0 0 0 3.5267 -0.1025 -2.4793 C 0 0 0 0 0 0 4.5917 0.9804 -2.2093 C 0 0 0 0 0 0 4.6338 1.5848 -0.7898 C 0 0 0 0 0 0 3.3851 2.3709 -0.3338 C 0 0 0 0 0 0 -1.4559 0.3359 1.9407 H 0 0 0 0 0 0 -2.4468 -1.0909 2.1861 H 0 0 0 0 0 0 -0.9986 -1.1988 1.1978 H 0 0 0 0 0 0 -3.1285 2.1476 -3.0783 H 0 0 0 0 0 0 -6.7383 -0.1662 -3.5213 H 0 0 0 0 0 0 -6.1628 -1.4372 -1.4658 H 0 0 0 0 0 0 0.0016 0.3759 -0.1046 H 0 0 0 0 0 0 3.1426 0.1301 1.1437 H 0 0 0 0 0 0 1.4297 0.0797 1.2527 H 0 0 0 0 0 0 1.2794 -0.9884 -1.0411 H 0 0 0 0 0 0 2.1131 -1.9275 0.1508 H 0 0 0 0 0 0 3.2780 -2.1479 -1.8983 H 0 0 0 0 0 0 4.3304 -1.2917 -0.8272 H 0 0 0 0 0 0 2.5563 0.3588 -2.6679 H 0 0 0 0 0 0 3.7860 -0.5841 -3.4233 H 0 0 0 0 0 0 4.4716 1.7819 -2.9397 H 0 0 0 0 0 0 5.5722 0.5477 -2.4131 H 0 0 0 0 0 0 5.4747 2.2790 -0.7633 H 0 0 0 0 0 0 4.8983 0.8195 -0.0616 H 0 0 0 0 0 0 3.1937 3.1867 -1.0334 H 0 0 0 0 0 0 3.6104 2.8486 0.6199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 1 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 11 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 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC01013474 > 0.95692 > 0.000136112 > 1 > ZINC01013474-452 $$$$ ZINC01017593 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 -1.3688 -0.7144 0.0481 C 0 0 0 0 0 0 -0.0589 0.0230 0.0190 C 0 0 0 0 0 0 -0.0110 1.4993 0.0050 C 0 0 0 0 0 0 -1.1942 2.2756 0.0188 C 0 0 0 0 0 0 -1.1266 3.6817 0.0051 C 0 0 0 0 0 0 0.1233 4.3250 -0.0224 C 0 0 0 0 0 0 1.3056 3.5614 -0.0362 C 0 0 0 0 0 0 1.2485 2.1462 -0.0226 C 0 0 0 0 0 0 2.4967 1.3111 -0.0370 C 0 0 0 0 0 0 3.6529 1.9170 -0.0637 N 0 0 0 0 0 0 4.7251 1.0579 -0.0724 C 0 0 0 0 0 0 4.7041 -0.3109 -0.0544 C 0 0 0 0 0 0 6.0060 -0.9082 -0.0660 C 0 0 0 0 0 0 6.9987 0.0388 -0.1019 C 0 0 0 0 0 0 6.3586 1.6608 -0.1178 S 0 0 0 0 0 0 8.4652 -0.2389 -0.1345 C 0 0 0 0 0 0 8.7733 -1.7121 -0.4784 C 0 0 2 0 0 0 8.6005 -1.8418 -1.5482 H 0 0 0 0 0 0 7.8033 -2.6671 0.2530 C 0 0 0 0 0 0 6.3216 -2.3800 -0.0675 C 0 0 0 0 0 0 10.2396 -2.0657 -0.1911 C 0 0 0 0 0 0 3.3646 -0.9658 -0.0330 C 0 0 0 0 0 0 3.2481 -2.1955 -0.0292 O 0 0 0 0 0 0 2.3033 -0.1088 -0.0206 N 0 0 0 0 0 0 1.0307 -0.6699 0.0062 N 0 0 0 0 0 0 -1.9702 -0.4734 -0.8284 H 0 0 0 0 0 0 -1.2179 -1.7951 0.0550 H 0 0 0 0 0 0 -1.9397 -0.4577 0.9404 H 0 0 0 0 0 0 -2.1667 1.8067 0.0399 H 0 0 0 0 0 0 -2.0350 4.2674 0.0158 H 0 0 0 0 0 0 0.1775 5.4046 -0.0329 H 0 0 0 0 0 0 2.2582 4.0725 -0.0573 H 0 0 0 0 0 0 8.9552 0.4230 -0.8495 H 0 0 0 0 0 0 8.8809 0.0053 0.8437 H 0 0 0 0 0 0 8.0324 -3.7079 0.0219 H 0 0 0 0 0 0 7.9532 -2.5535 1.3276 H 0 0 0 0 0 0 5.6928 -2.9113 0.6477 H 0 0 0 0 0 0 6.0793 -2.7954 -1.0462 H 0 0 0 0 0 0 10.4718 -1.9698 0.8701 H 0 0 0 0 0 0 10.4628 -3.0907 -0.4888 H 0 0 0 0 0 0 10.9160 -1.4101 -0.7404 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 25 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 M END > ZINC01017593 > 17_S_16_19_21_18 > 41.7403 > 0.000134908 > 1 > 17_S_16_19_21_18 > 17_S_16_19_21_18 > ZINC01017593-453 $$$$ ZINC01018400 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.0685 -3.8102 0.3413 C 0 0 0 0 0 0 2.4951 -2.3827 0.2215 C 0 0 0 0 0 0 1.7431 -1.2552 0.0494 C 0 0 0 0 0 0 2.6373 -0.1523 0.0061 C 0 0 0 0 0 0 3.9160 -0.6145 0.1476 C 0 0 0 0 0 0 3.8307 -1.9964 0.2818 N 0 0 0 0 0 0 4.9266 -2.8743 0.4372 C 0 0 0 0 0 0 5.3358 -3.6644 -0.6571 C 0 0 0 0 0 0 6.4261 -4.5468 -0.5243 C 0 0 0 0 0 0 7.1096 -4.6394 0.7043 C 0 0 0 0 0 0 6.7026 -3.8490 1.7978 C 0 0 0 0 0 0 5.6130 -2.9657 1.6688 C 0 0 0 0 0 0 5.2387 -2.2119 2.7307 F 0 0 0 0 0 0 5.2294 0.1038 0.1675 C 0 0 0 0 0 0 2.2863 1.2676 -0.1591 C 0 0 0 0 0 0 1.3185 1.8574 -0.8965 C 0 0 0 0 0 0 0.4060 1.2399 -1.8742 C 0 0 0 0 0 0 0.4258 0.0593 -2.2209 O 0 0 0 0 0 0 -0.4733 2.1308 -2.4005 N 0 0 0 0 0 0 -0.2904 3.3851 -1.9662 C 0 0 0 0 0 0 -0.9577 4.3593 -2.3136 O 0 0 0 0 0 0 1.0038 3.5832 -0.8388 S 0 0 0 0 0 0 -1.5157 1.7387 -3.3844 C 0 0 0 0 0 0 -2.9438 1.9768 -2.8533 C 0 0 0 0 0 0 -1.2909 2.3868 -4.7653 C 0 0 0 0 0 0 2.4099 -4.3921 -0.5148 H 0 0 0 0 0 0 2.4709 -4.2641 1.2472 H 0 0 0 0 0 0 0.9821 -3.8877 0.3843 H 0 0 0 0 0 0 0.6659 -1.2338 -0.0298 H 0 0 0 0 0 0 4.8084 -3.5877 -1.5970 H 0 0 0 0 0 0 6.7368 -5.1511 -1.3648 H 0 0 0 0 0 0 7.9460 -5.3156 0.8088 H 0 0 0 0 0 0 7.2237 -3.9160 2.7412 H 0 0 0 0 0 0 5.6443 0.1195 1.1755 H 0 0 0 0 0 0 5.9514 -0.3801 -0.4905 H 0 0 0 0 0 0 5.1225 1.1352 -0.1669 H 0 0 0 0 0 0 2.8521 1.9222 0.4867 H 0 0 0 0 0 0 -1.4584 0.6635 -3.5618 H 0 0 0 0 0 0 -3.1666 3.0369 -2.7285 H 0 0 0 0 0 0 -3.6858 1.5718 -3.5422 H 0 0 0 0 0 0 -3.0940 1.4871 -1.8906 H 0 0 0 0 0 0 -0.2888 2.1775 -5.1409 H 0 0 0 0 0 0 -1.9993 1.9966 -5.4967 H 0 0 0 0 0 0 -1.4196 3.4693 -4.7384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 22 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 23 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01018400 > 30.2822 > 7.26175e-05 > 1 > ZINC01018400-454 $$$$ ZINC01051081 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.3755 8.8570 2.5993 C 0 0 0 0 0 0 -2.8268 7.5704 2.1506 N 0 0 0 0 0 0 -2.9988 6.4744 3.1196 C 0 0 0 0 0 0 -2.1225 7.4405 0.9764 C 0 0 0 0 0 0 -1.6543 8.7485 0.0322 S 0 0 0 0 0 0 -1.9489 6.1168 0.7066 N 0 0 0 0 0 0 -1.3278 5.4512 -0.2878 C 0 0 0 0 0 0 -0.7190 5.9613 -1.2261 O 0 0 0 0 0 0 -1.4099 3.9089 -0.1804 C 0 0 0 0 0 0 -0.6912 3.4253 1.1078 C 0 0 0 0 0 0 -0.7763 1.8901 1.2115 C 0 0 1 0 0 0 -0.2738 1.5616 2.1224 H 0 0 0 0 0 0 -2.2545 1.4523 1.2573 C 0 0 0 0 0 0 -2.9609 1.9109 -0.0348 C 0 0 1 0 0 0 -4.0054 1.5973 -0.0063 H 0 0 0 0 0 0 -2.8925 3.4461 -0.1473 C 0 0 0 0 0 0 -2.2746 1.2692 -1.2576 C 0 0 0 0 0 0 -0.7793 1.6787 -1.3254 C 0 0 0 0 0 0 -0.0829 1.2478 -0.0072 C 0 0 0 0 0 0 -0.7210 3.2313 -1.4002 C 0 0 0 0 0 0 -0.1011 0.9916 -2.5260 C 0 0 0 0 0 0 0.5060 1.7246 -3.5770 C 0 0 0 0 0 0 1.1171 1.0625 -4.6596 C 0 0 0 0 0 0 1.1330 -0.3425 -4.7124 C 0 0 0 0 0 0 0.5357 -1.0850 -3.6787 C 0 0 0 0 0 0 -0.0749 -0.4223 -2.5968 C 0 0 0 0 0 0 -3.9517 9.3345 1.8049 H 0 0 0 0 0 0 -4.0453 8.7488 3.4523 H 0 0 0 0 0 0 -2.5716 9.5351 2.8896 H 0 0 0 0 0 0 -2.0533 5.9656 3.3153 H 0 0 0 0 0 0 -3.3559 6.8396 4.0832 H 0 0 0 0 0 0 -3.7274 5.7470 2.7589 H 0 0 0 0 0 0 -2.3664 5.5150 1.3927 H 0 0 0 0 0 0 -1.1326 3.8702 2.0002 H 0 0 0 0 0 0 0.3544 3.7398 1.0977 H 0 0 0 0 0 0 -2.7501 1.8732 2.1332 H 0 0 0 0 0 0 -2.3236 0.3681 1.3604 H 0 0 0 0 0 0 -3.4115 3.7763 -1.0494 H 0 0 0 0 0 0 -3.4313 3.8883 0.6913 H 0 0 0 0 0 0 -2.7849 1.5665 -2.1751 H 0 0 0 0 0 0 -2.3797 0.1861 -1.1944 H 0 0 0 0 0 0 -0.1000 0.1638 0.1065 H 0 0 0 0 0 0 0.9709 1.5295 -0.0326 H 0 0 0 0 0 0 0.3196 3.5574 -1.4516 H 0 0 0 0 0 0 -1.2000 3.5756 -2.3188 H 0 0 0 0 0 0 0.5206 2.8035 -3.5833 H 0 0 0 0 0 0 1.5750 1.6369 -5.4518 H 0 0 0 0 0 0 1.6022 -0.8487 -5.5435 H 0 0 0 0 0 0 0.5455 -2.1647 -3.7148 H 0 0 0 0 0 0 -0.5259 -1.0169 -1.8168 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 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 16 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC01051081 > 11_S_10_19_13_12 > 14_R_16_17_13_15 > 36.6866 > 9.28128e-05 > 1 > 11_S_10_19_13_12 > 14_R_16_17_13_15 > 11_S_10_19_13_12 > 14_R_16_17_13_15 > ZINC01051081-455 $$$$ ZINC01057190 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.2121 -1.1932 -0.2045 C 0 0 0 0 0 0 2.0515 -0.2234 -0.1219 C 0 0 0 0 0 0 2.2920 1.1664 -0.0830 C 0 0 0 0 0 0 1.2227 2.0900 -0.0090 C 0 0 0 0 0 0 -0.1229 1.6352 0.0322 C 0 0 0 0 0 0 -1.4404 2.2157 0.1137 C 0 0 0 0 0 0 -2.3349 1.1582 0.0858 C 0 0 0 0 0 0 -1.6657 -0.0449 0.0176 O 0 0 0 0 0 0 -0.3202 0.2331 -0.0169 C 0 0 0 0 0 0 0.7268 -0.6984 -0.0918 C 0 0 0 0 0 0 -3.8184 1.0945 0.1111 C 0 0 0 0 0 0 -4.5048 2.1141 0.0736 O 0 0 0 0 0 0 -4.3077 -0.1543 0.1669 N 0 0 0 0 0 0 -5.6523 -0.6215 0.1765 C 0 0 0 0 0 0 -6.7317 0.1961 0.5913 C 0 0 0 0 0 0 -8.0422 -0.3113 0.6223 C 0 0 0 0 0 0 -8.2872 -1.6445 0.2532 C 0 0 0 0 0 0 -7.2262 -2.4752 -0.1506 C 0 0 0 0 0 0 -5.9017 -1.9691 -0.1987 C 0 0 0 0 0 0 -4.7504 -2.8669 -0.6436 C 0 0 0 0 0 0 -7.5886 -4.1139 -0.5662 Cl 0 0 0 0 0 0 -1.7764 3.6792 0.2012 C 0 0 0 0 0 0 1.5312 3.5744 0.0220 C 0 0 0 0 0 0 3.5383 -1.3029 -1.2391 H 0 0 0 0 0 0 4.0568 -0.8356 0.3853 H 0 0 0 0 0 0 2.9325 -2.1768 0.1737 H 0 0 0 0 0 0 3.3109 1.5280 -0.1122 H 0 0 0 0 0 0 0.5063 -1.7538 -0.1263 H 0 0 0 0 0 0 -3.5800 -0.8520 0.1298 H 0 0 0 0 0 0 -6.5782 1.2188 0.9029 H 0 0 0 0 0 0 -8.8582 0.3222 0.9384 H 0 0 0 0 0 0 -9.2933 -2.0367 0.2852 H 0 0 0 0 0 0 -4.2328 -3.2707 0.2266 H 0 0 0 0 0 0 -5.0864 -3.7039 -1.2537 H 0 0 0 0 0 0 -4.0315 -2.3207 -1.2542 H 0 0 0 0 0 0 -1.7779 4.1420 -0.7858 H 0 0 0 0 0 0 -2.7555 3.8533 0.6463 H 0 0 0 0 0 0 -1.0612 4.2178 0.8210 H 0 0 0 0 0 0 1.3146 3.9842 1.0087 H 0 0 0 0 0 0 2.5797 3.7706 -0.2028 H 0 0 0 0 0 0 0.9289 4.1045 -0.7160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 9 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 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01057190 > 16.1896 > 0.000108616 > 1 > ZINC01057190-456 $$$$ ZINC01065293 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.0069 2.8674 1.3893 C 0 0 0 0 0 0 -1.2652 1.5809 0.8778 C 0 0 0 0 0 0 -0.2996 0.9376 0.0814 C 0 0 0 0 0 0 0.9146 1.5904 -0.1951 C 0 0 0 0 0 0 1.2037 2.8940 0.3067 C 0 0 0 0 0 0 0.2144 3.5144 1.1063 C 0 0 0 0 0 0 2.5133 3.2556 -0.1635 C 0 0 0 0 0 0 2.9914 2.2089 -0.9095 C 0 0 0 0 0 0 2.0246 1.2153 -0.9271 N 0 0 0 0 0 0 2.1455 0.3349 -1.4045 H 0 0 0 0 0 0 3.1681 4.5373 0.1607 C 0 0 0 0 0 0 4.4699 4.8939 0.2630 C 0 0 0 0 0 0 5.6728 4.0660 0.1856 C 0 0 0 0 0 0 5.6730 2.8447 0.0370 O 0 0 0 0 0 0 6.8165 4.7942 0.3151 N 0 0 0 0 0 0 6.6583 6.1341 0.5374 C 0 0 0 0 0 0 7.7844 7.3488 0.7594 S 0 0 0 0 0 0 4.9750 6.5300 0.5818 S 0 0 0 0 0 0 8.1477 4.1126 0.2272 C 0 0 0 0 0 0 8.9563 4.1046 1.5479 C 0 0 0 0 0 0 10.2099 3.2240 1.4120 C 0 0 0 0 0 0 11.0723 3.6604 0.2148 C 0 0 0 0 0 0 10.2653 3.6506 -1.0953 C 0 0 0 0 0 0 9.0128 4.5365 -0.9857 C 0 0 0 0 0 0 -1.7485 3.3600 2.0029 H 0 0 0 0 0 0 -2.2024 1.0888 1.0982 H 0 0 0 0 0 0 -0.4916 -0.0491 -0.3112 H 0 0 0 0 0 0 0.4020 4.4984 1.5065 H 0 0 0 0 0 0 3.9281 2.0824 -1.4345 H 0 0 0 0 0 0 2.4595 5.3442 0.2773 H 0 0 0 0 0 0 7.9791 3.0517 0.0398 H 0 0 0 0 0 0 9.2727 5.1059 1.8344 H 0 0 0 0 0 0 8.3373 3.7303 2.3645 H 0 0 0 0 0 0 9.9158 2.1804 1.2904 H 0 0 0 0 0 0 10.7972 3.2714 2.3298 H 0 0 0 0 0 0 11.9375 3.0028 0.1221 H 0 0 0 0 0 0 11.4663 4.6621 0.3940 H 0 0 0 0 0 0 9.9738 2.6276 -1.3380 H 0 0 0 0 0 0 10.8914 3.9942 -1.9196 H 0 0 0 0 0 0 8.4327 4.4600 -1.9062 H 0 0 0 0 0 0 9.3365 5.5730 -0.9101 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 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 24 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 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01065293 > 35.1341 > 0.00011243 > 1 > ZINC01065293-457 $$$$ ZINC01068612 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.3902 6.9396 -0.3887 C 0 0 0 0 0 0 0.4742 5.8286 -0.8458 C 0 0 0 0 0 0 0.6185 4.4251 -0.5731 C 0 0 0 0 0 0 -0.4311 3.7659 -1.1530 C 0 0 0 0 0 0 -1.1939 4.7114 -1.7978 N 0 0 0 0 0 0 -2.0409 4.5515 -2.3276 H 0 0 0 0 0 0 -0.6558 5.9688 -1.6194 C 0 0 0 0 0 0 -1.3157 7.1322 -2.2256 C 0 0 0 0 0 0 -0.8810 8.2789 -2.1234 O 0 0 0 0 0 0 -2.4393 6.7944 -2.9052 O 0 0 0 0 0 0 -3.2229 7.7912 -3.5479 C 0 0 0 0 0 0 -2.7837 7.9221 -5.0136 C 0 0 0 0 0 0 -4.6954 7.3812 -3.4243 C 0 0 0 0 0 0 -0.7466 2.3084 -1.1340 C 0 0 0 0 0 0 0.0502 1.6020 -0.0170 C 0 0 2 0 0 0 -0.3931 1.9135 0.9293 H 0 0 0 0 0 0 1.5167 2.1048 0.0718 C 0 0 0 0 0 0 1.6232 3.6327 0.1873 C 0 0 0 0 0 0 2.5284 4.1402 0.8459 O 0 0 0 0 0 0 -0.0863 0.0804 -0.1085 C 0 0 0 0 0 0 0.8494 -0.6745 -0.8552 C 0 0 0 0 0 0 0.7323 -2.0743 -0.9504 C 0 0 0 0 0 0 -0.3270 -2.7376 -0.3060 C 0 0 0 0 0 0 -1.2722 -1.9966 0.4265 C 0 0 0 0 0 0 -1.1614 -0.5958 0.5249 C 0 0 0 0 0 0 -2.3741 0.2577 1.4134 Cl 0 0 0 0 0 0 2.0405 7.2510 -1.2060 H 0 0 0 0 0 0 0.8124 7.8043 -0.0621 H 0 0 0 0 0 0 2.0152 6.6276 0.4470 H 0 0 0 0 0 0 -3.0996 8.7543 -3.0493 H 0 0 0 0 0 0 -1.7395 8.2289 -5.0824 H 0 0 0 0 0 0 -2.8899 6.9774 -5.5474 H 0 0 0 0 0 0 -3.3794 8.6714 -5.5353 H 0 0 0 0 0 0 -4.9895 7.2985 -2.3775 H 0 0 0 0 0 0 -5.3479 8.1190 -3.8919 H 0 0 0 0 0 0 -4.8825 6.4186 -3.9009 H 0 0 0 0 0 0 -0.4854 1.8785 -2.1019 H 0 0 0 0 0 0 -1.8166 2.1466 -0.9963 H 0 0 0 0 0 0 2.0174 1.6559 0.9294 H 0 0 0 0 0 0 2.0794 1.8209 -0.8153 H 0 0 0 0 0 0 1.6676 -0.1935 -1.3690 H 0 0 0 0 0 0 1.4563 -2.6397 -1.5202 H 0 0 0 0 0 0 -0.4187 -3.8118 -0.3776 H 0 0 0 0 0 0 -2.0920 -2.5034 0.9143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 M END > ZINC01068612 > 15_R_20_17_14_16 > 28.9232 > 7.21758e-05 > 1 > 15_R_20_17_14_16 > 15_R_20_17_14_16 > ZINC01068612-458 $$$$ ZINC01068613 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.3003 9.0100 -1.0479 C 0 0 0 0 0 0 2.2016 7.9108 -0.0162 C 0 0 0 0 0 0 2.0208 6.5084 -0.2700 C 0 0 0 0 0 0 1.9676 5.8581 0.9327 C 0 0 0 0 0 0 2.1306 6.8098 1.9123 N 0 0 0 0 0 0 2.1369 6.6579 2.9125 H 0 0 0 0 0 0 2.2653 8.0623 1.3505 C 0 0 0 0 0 0 2.4316 9.2329 2.2215 C 0 0 0 0 0 0 2.5458 10.3798 1.7899 O 0 0 0 0 0 0 2.4384 8.9030 3.5366 O 0 0 0 0 0 0 2.5981 9.9046 4.5327 C 0 0 0 0 0 0 1.2171 10.3815 5.0055 C 0 0 0 0 0 0 3.4195 9.2996 5.6778 C 0 0 0 0 0 0 1.7720 4.4043 1.2025 C 0 0 0 0 0 0 1.2186 3.6953 -0.0518 C 0 0 1 0 0 0 0.1819 4.0155 -0.1608 H 0 0 0 0 0 0 1.9013 4.1841 -1.3582 C 0 0 0 0 0 0 1.8691 5.7114 -1.5173 C 0 0 0 0 0 0 1.7614 6.2152 -2.6334 O 0 0 0 0 0 0 1.2130 2.1747 0.1214 C 0 0 0 0 0 0 2.3277 1.4072 -0.2924 C 0 0 0 0 0 0 2.3364 0.0082 -0.1346 C 0 0 0 0 0 0 1.2330 -0.6416 0.4462 C 0 0 0 0 0 0 0.1254 0.1120 0.8755 C 0 0 0 0 0 0 0.1107 1.5121 0.7215 C 0 0 0 0 0 0 -1.2673 2.3816 1.2992 Cl 0 0 0 0 0 0 1.3497 9.5371 -1.1270 H 0 0 0 0 0 0 3.0705 9.7304 -0.7725 H 0 0 0 0 0 0 2.5554 8.6143 -2.0303 H 0 0 0 0 0 0 3.1539 10.7550 4.1336 H 0 0 0 0 0 0 0.6280 9.5581 5.4100 H 0 0 0 0 0 0 1.3098 11.1412 5.7818 H 0 0 0 0 0 0 0.6533 10.8223 4.1826 H 0 0 0 0 0 0 4.3974 8.9719 5.3241 H 0 0 0 0 0 0 3.5841 10.0304 6.4700 H 0 0 0 0 0 0 2.9165 8.4375 6.1166 H 0 0 0 0 0 0 1.1004 4.2554 2.0491 H 0 0 0 0 0 0 2.7311 3.9656 1.4810 H 0 0 0 0 0 0 2.9492 3.8914 -1.3824 H 0 0 0 0 0 0 1.4199 3.7341 -2.2261 H 0 0 0 0 0 0 3.1935 1.8778 -0.7326 H 0 0 0 0 0 0 3.1923 -0.5670 -0.4589 H 0 0 0 0 0 0 1.2374 -1.7152 0.5681 H 0 0 0 0 0 0 -0.7192 -0.3845 1.3305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 M END > ZINC01068613 > 15_S_20_17_14_16 > 28.8946 > 7.39603e-05 > 1 > 15_S_20_17_14_16 > 15_S_20_17_14_16 > ZINC01068613-459 $$$$ ZINC01078509 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.0226 -5.7675 4.0544 C 0 0 0 0 0 0 0.4600 -4.8547 2.9846 C 0 0 0 0 0 0 0.0083 -5.3907 1.7622 C 0 0 0 0 0 0 -0.5100 -4.5428 0.7646 C 0 0 0 0 0 0 -0.5797 -3.1475 0.9787 C 0 0 0 0 0 0 -0.1271 -2.6162 2.2066 C 0 0 0 0 0 0 0.3918 -3.4644 3.2033 C 0 0 0 0 0 0 -1.0936 -2.2726 -0.0157 N 0 0 0 0 0 0 -1.2377 -0.8040 -0.0751 C 0 0 2 0 0 0 -1.9335 -0.4503 0.6890 H 0 0 0 0 0 0 -1.9372 -0.9608 -1.4354 C 0 0 0 0 0 0 -1.6944 -2.4655 -1.2403 C 0 0 0 0 0 0 -1.9343 -3.4660 -1.8804 O 0 0 0 0 0 0 -3.4357 -0.6578 -1.5104 C 0 0 0 0 0 0 -1.2359 -0.4561 -2.7016 C 0 0 0 0 0 0 0.0626 0.0022 0.0147 C 0 0 0 0 0 0 1.3215 -0.6114 -0.1867 C 0 0 0 0 0 0 2.5057 0.1427 -0.1085 C 0 0 0 0 0 0 2.4467 1.5203 0.1654 C 0 0 0 0 0 0 1.2008 2.1454 0.3582 C 0 0 0 0 0 0 0.0121 1.3915 0.2810 C 0 0 0 0 0 0 -1.1871 2.0165 0.4620 O 0 0 0 0 0 0 4.2923 -0.7518 -0.3934 Br 0 0 0 0 0 0 2.0983 -5.8839 3.9210 H 0 0 0 0 0 0 0.8411 -5.3603 5.0494 H 0 0 0 0 0 0 0.5613 -6.7543 4.0062 H 0 0 0 0 0 0 0.0579 -6.4546 1.5807 H 0 0 0 0 0 0 -0.8476 -4.9798 -0.1640 H 0 0 0 0 0 0 -0.1714 -1.5536 2.3943 H 0 0 0 0 0 0 0.7377 -3.0412 4.1351 H 0 0 0 0 0 0 -3.6189 0.4166 -1.5300 H 0 0 0 0 0 0 -3.8899 -1.0893 -2.4034 H 0 0 0 0 0 0 -3.9720 -1.0608 -0.6500 H 0 0 0 0 0 0 -0.1954 -0.7808 -2.7474 H 0 0 0 0 0 0 -1.7237 -0.8234 -3.6052 H 0 0 0 0 0 0 -1.2360 0.6331 -2.7433 H 0 0 0 0 0 0 1.3962 -1.6666 -0.4032 H 0 0 0 0 0 0 3.3596 2.0941 0.2235 H 0 0 0 0 0 0 1.1712 3.2052 0.5631 H 0 0 0 0 0 0 -1.1158 2.9432 0.6333 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 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 M END > ZINC01078509 > 9_S_8_11_16_10 > 0.102387 > 9.95946e-05 > 1 > 9_S_8_11_16_10 > 9_S_8_11_16_10 > ZINC01078509-460 $$$$ ZINC01078511 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.7658 6.8283 -5.8342 C 0 0 0 0 0 0 3.3113 5.4916 -5.2859 C 0 0 0 0 0 0 3.6481 4.2993 -5.9573 C 0 0 0 0 0 0 3.2260 3.0558 -5.4491 C 0 0 0 0 0 0 2.4612 2.9918 -4.2623 C 0 0 0 0 0 0 2.1214 4.1904 -3.5971 C 0 0 0 0 0 0 2.5445 5.4334 -4.1052 C 0 0 0 0 0 0 2.0293 1.7481 -3.7283 N 0 0 0 0 0 0 1.2741 1.3935 -2.5097 C 0 0 1 0 0 0 0.2625 1.8038 -2.5459 H 0 0 0 0 0 0 1.2956 -0.0755 -2.9638 C 0 0 0 0 0 0 2.0953 0.4445 -4.1686 C 0 0 0 0 0 0 2.5946 -0.0582 -5.1515 O 0 0 0 0 0 0 2.1159 -1.0949 -2.1653 C 0 0 0 0 0 0 -0.0234 -0.7050 -3.4183 C 0 0 0 0 0 0 1.9279 1.7801 -1.1786 C 0 0 0 0 0 0 3.2981 2.1256 -1.1074 C 0 0 0 0 0 0 3.8860 2.4709 0.1223 C 0 0 0 0 0 0 3.1140 2.4690 1.2972 C 0 0 0 0 0 0 1.7524 2.1179 1.2425 C 0 0 0 0 0 0 1.1605 1.7719 0.0108 C 0 0 0 0 0 0 -0.1588 1.4258 -0.0214 O 0 0 0 0 0 0 5.8408 2.9663 0.2025 Br 0 0 0 0 0 0 3.0210 7.2241 -6.5249 H 0 0 0 0 0 0 3.9087 7.5510 -5.0304 H 0 0 0 0 0 0 4.7115 6.7288 -6.3679 H 0 0 0 0 0 0 4.2326 4.3302 -6.8654 H 0 0 0 0 0 0 3.5007 2.1570 -5.9820 H 0 0 0 0 0 0 1.5349 4.1676 -2.6905 H 0 0 0 0 0 0 2.2770 6.3407 -3.5833 H 0 0 0 0 0 0 1.6412 -1.3196 -1.2101 H 0 0 0 0 0 0 2.2299 -2.0336 -2.7087 H 0 0 0 0 0 0 3.1204 -0.7289 -1.9484 H 0 0 0 0 0 0 -0.6021 -0.0222 -4.0422 H 0 0 0 0 0 0 0.1427 -1.6115 -4.0020 H 0 0 0 0 0 0 -0.6477 -0.9688 -2.5646 H 0 0 0 0 0 0 3.9158 2.1309 -1.9930 H 0 0 0 0 0 0 3.5715 2.7344 2.2387 H 0 0 0 0 0 0 1.1736 2.1164 2.1541 H 0 0 0 0 0 0 -0.5835 1.4502 0.8226 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 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 16 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 M END > ZINC01078511 > 9_R_8_11_16_10 > 0.10354 > 0.000127757 > 1 > 9_R_8_11_16_10 > 9_R_8_11_16_10 > ZINC01078511-461 $$$$ ZINC01087632 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.9030 6.3351 -0.8841 C 0 0 0 0 0 0 -6.0367 7.1641 -0.7722 C 0 0 0 0 0 0 -7.2425 6.7961 -1.3981 C 0 0 0 0 0 0 -7.3169 5.5979 -2.1326 C 0 0 0 0 0 0 -6.1838 4.7683 -2.2439 C 0 0 0 0 0 0 -4.9653 5.1392 -1.6290 C 0 0 0 0 0 0 -3.8479 4.3426 -1.6942 O 0 0 0 0 0 0 -3.2913 4.0113 -2.8887 C 0 0 0 0 0 0 -3.7001 4.3811 -3.9875 O 0 0 0 0 0 0 -2.1848 3.1939 -2.7113 N 0 0 0 0 0 0 -1.7192 2.7786 -1.5048 N 0 0 0 0 0 0 -0.6796 2.0199 -1.4503 C 0 0 0 0 0 0 -0.1486 1.5484 -0.1146 C 0 0 0 0 0 0 1.3122 2.0374 0.0380 C 0 0 0 0 0 0 2.1742 1.4881 -1.1247 C 0 0 1 0 0 0 2.1483 -0.0568 -1.0995 C 0 0 0 0 0 0 0.6925 -0.5515 -1.2556 C 0 0 1 0 0 0 -0.1673 0.0008 -0.0927 C 0 0 0 0 0 0 0.1169 -0.0438 -2.6000 C 0 0 0 0 0 0 0.1347 1.5041 -2.6314 C 0 0 0 0 0 0 1.5953 1.9915 -2.4695 C 0 0 0 0 0 0 -8.8668 7.9837 -1.2358 Br 0 0 0 0 0 0 -3.9795 6.6171 -0.4003 H 0 0 0 0 0 0 -5.9848 8.0821 -0.2061 H 0 0 0 0 0 0 -8.2436 5.3174 -2.6106 H 0 0 0 0 0 0 -6.2456 3.8503 -2.8100 H 0 0 0 0 0 0 -1.6974 2.8941 -3.5403 H 0 0 0 0 0 0 -0.7592 1.9396 0.7008 H 0 0 0 0 0 0 1.3454 3.1282 0.0504 H 0 0 0 0 0 0 1.7189 1.7110 0.9959 H 0 0 0 0 0 0 3.2016 1.8379 -1.0147 H 0 0 0 0 0 0 2.5747 -0.4265 -0.1658 H 0 0 0 0 0 0 2.7720 -0.4586 -1.8994 H 0 0 0 0 0 0 0.6737 -1.6421 -1.2380 H 0 0 0 0 0 0 0.2105 -0.3655 0.8627 H 0 0 0 0 0 0 -1.1923 -0.3652 -0.1737 H 0 0 0 0 0 0 0.6980 -0.4436 -3.4321 H 0 0 0 0 0 0 -0.9013 -0.4126 -2.7363 H 0 0 0 0 0 0 -0.2507 1.8456 -3.5907 H 0 0 0 0 0 0 2.2059 1.6322 -3.2989 H 0 0 0 0 0 0 1.6367 3.0813 -2.5122 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 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC01087632 > 37.5205 > 8.71838e-05 > 1 > 15_R_21_14_16_31 > 17_S_19_18_16_34 > 15_R_21_14_16_31 > 17_S_19_18_16_34 > ZINC01087632-462 $$$$ ZINC01098378 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 3.5727 -0.6509 -0.9784 C 0 0 0 0 0 0 2.3436 0.0266 -0.4081 C 0 0 0 0 0 0 2.4236 1.3512 0.0708 C 0 0 0 0 0 0 1.2815 1.9828 0.6020 C 0 0 0 0 0 0 0.0547 1.2931 0.6548 C 0 0 0 0 0 0 -0.0276 -0.0288 0.1744 C 0 0 0 0 0 0 1.1137 -0.6623 -0.3569 C 0 0 0 0 0 0 -1.2558 -0.7199 0.2230 N 0 0 0 0 0 0 -2.1191 -0.9076 -0.8577 C 0 0 0 0 0 0 -3.1885 -1.6331 -0.3946 C 0 0 0 0 0 0 -2.9706 -1.8814 0.9907 C 0 0 0 0 0 0 -1.7842 -1.3200 1.3615 C 0 0 0 0 0 0 -1.0849 -1.2934 2.6834 C 0 0 0 0 0 0 -4.1671 -2.9032 2.2622 Br 0 0 0 0 0 0 -4.3300 -2.0592 -1.2210 C 0 0 0 0 0 0 -5.3528 -2.6714 -0.7446 N 0 0 0 0 0 0 -6.3342 -3.0109 -1.6151 N 0 0 0 0 0 0 -7.4652 -3.6404 -1.2642 C 0 0 0 0 0 0 -7.7389 -3.9740 -0.1144 O 0 0 0 0 0 0 -8.4453 -3.9404 -2.3894 C 0 0 0 0 0 0 -1.7944 -0.3557 -2.2154 C 0 0 0 0 0 0 3.6651 -0.4306 -2.0421 H 0 0 0 0 0 0 4.4761 -0.3040 -0.4758 H 0 0 0 0 0 0 3.5157 -1.7329 -0.8553 H 0 0 0 0 0 0 3.3610 1.8882 0.0339 H 0 0 0 0 0 0 1.3465 2.9967 0.9694 H 0 0 0 0 0 0 -0.8231 1.7743 1.0613 H 0 0 0 0 0 0 1.0377 -1.6770 -0.7204 H 0 0 0 0 0 0 -1.0415 -0.2790 3.0795 H 0 0 0 0 0 0 -1.6046 -1.9139 3.4136 H 0 0 0 0 0 0 -0.0656 -1.6693 2.5943 H 0 0 0 0 0 0 -4.2858 -1.8338 -2.2867 H 0 0 0 0 0 0 -6.1771 -2.7643 -2.5787 H 0 0 0 0 0 0 -8.7740 -3.0176 -2.8668 H 0 0 0 0 0 0 -7.9835 -4.5841 -3.1375 H 0 0 0 0 0 0 -9.3245 -4.4519 -1.9965 H 0 0 0 0 0 0 -1.0761 -0.9949 -2.7291 H 0 0 0 0 0 0 -2.6812 -0.2736 -2.8423 H 0 0 0 0 0 0 -1.3624 0.6431 -2.1435 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 8 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC01098378 > 12.144 > 8.58726e-05 > 1 > ZINC01098378-463 $$$$ ZINC01100089 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -2.6652 4.3858 0.0494 C 0 0 0 0 0 0 -3.2293 5.6763 0.0824 C 0 0 0 0 0 0 -2.3973 6.8096 0.1194 C 0 0 0 0 0 0 -1.0002 6.6495 0.1232 C 0 0 0 0 0 0 -0.4365 5.3589 0.0902 C 0 0 0 0 0 0 -1.2618 4.2101 0.0529 C 0 0 0 0 0 0 -0.6822 2.8684 0.0186 C 0 0 0 0 0 0 -1.2314 1.6161 -0.0068 C 0 0 0 0 0 0 -0.1429 0.7001 -0.0332 C 0 0 0 0 0 0 0.9964 1.4553 -0.0230 C 0 0 0 0 0 0 0.6773 2.7811 0.0083 O 0 0 0 0 0 0 2.4126 1.0558 -0.0375 C 0 0 0 0 0 0 2.7372 -0.1290 -0.0477 O 0 0 0 0 0 0 3.2904 2.0637 -0.0340 N 0 0 0 0 0 0 4.7417 1.9274 -0.0167 C 0 0 0 0 0 0 5.2816 1.7414 1.4243 C 0 0 0 0 0 0 6.8058 1.4997 1.3618 C 0 0 0 0 0 0 7.4936 2.7221 0.7141 C 0 0 0 0 0 0 7.2122 3.9799 1.5643 C 0 0 0 0 0 0 5.6889 4.2235 1.6310 C 0 0 0 0 0 0 5.0009 3.0014 2.2774 C 0 0 0 0 0 0 5.1400 4.4344 0.2032 C 0 0 0 0 0 0 5.4179 3.1705 -0.6465 C 0 0 0 0 0 0 6.9427 2.9320 -0.7141 C 0 0 0 0 0 0 -3.0879 8.3900 0.1598 Cl 0 0 0 0 0 0 -3.3268 3.5321 0.0212 H 0 0 0 0 0 0 -4.3023 5.7999 0.0794 H 0 0 0 0 0 0 -0.3617 7.5202 0.1517 H 0 0 0 0 0 0 0.6398 5.2640 0.0943 H 0 0 0 0 0 0 -2.2864 1.3890 -0.0055 H 0 0 0 0 0 0 -0.1742 -0.3798 -0.0564 H 0 0 0 0 0 0 2.9108 2.9969 -0.0169 H 0 0 0 0 0 0 5.0045 1.0499 -0.6125 H 0 0 0 0 0 0 4.8058 0.8743 1.8853 H 0 0 0 0 0 0 7.2024 1.3285 2.3634 H 0 0 0 0 0 0 7.0213 0.5961 0.7897 H 0 0 0 0 0 0 8.5698 2.5499 0.6668 H 0 0 0 0 0 0 7.7160 4.8471 1.1351 H 0 0 0 0 0 0 7.6197 3.8561 2.5686 H 0 0 0 0 0 0 5.4908 5.1121 2.2320 H 0 0 0 0 0 0 5.3709 2.8554 3.2930 H 0 0 0 0 0 0 3.9280 3.1729 2.3705 H 0 0 0 0 0 0 5.6130 5.3041 -0.2546 H 0 0 0 0 0 0 4.0733 4.6567 0.2365 H 0 0 0 0 0 0 5.0392 3.3202 -1.6587 H 0 0 0 0 0 0 7.1628 2.0625 -1.3352 H 0 0 0 0 0 0 7.4379 3.7798 -1.1892 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 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC01100089 > 11.7022 > 7.63867e-05 > 1 > ZINC01100089-464 $$$$ ZINC01102069 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.0485 3.6809 -0.0503 C 0 0 0 0 0 0 1.0445 2.1636 -0.0573 C 0 0 0 0 0 0 -0.1860 1.4731 -0.0768 C 0 0 0 0 0 0 -0.1865 0.0645 -0.0824 C 0 0 0 0 0 0 0.9311 -0.6888 -0.0741 N 0 0 0 0 0 0 2.1078 0.0073 -0.0550 C 0 0 0 0 0 0 2.2617 1.4295 -0.0451 C 0 0 0 0 0 0 3.6690 1.7820 -0.0249 C 0 0 0 0 0 0 4.5397 0.7152 -0.0195 C 0 0 0 0 0 0 3.6699 -0.8056 -0.0395 S 0 0 0 0 0 0 5.8935 0.8322 -0.0010 N 0 0 0 0 0 0 6.8615 -0.1545 0.0062 C 0 0 0 0 0 0 6.6959 -1.3726 -0.0006 O 0 0 0 0 0 0 8.0595 0.4530 0.0270 O 0 0 0 0 0 0 9.2614 -0.3087 0.0208 C 0 0 0 0 0 0 10.2974 0.4563 -0.8122 C 0 0 0 0 0 0 9.7365 -0.5307 1.4644 C 0 0 0 0 0 0 4.1652 3.1002 -0.0112 N 0 0 0 0 0 0 4.4432 3.8426 1.1217 C 0 0 0 0 0 0 4.9138 5.0614 0.7211 C 0 0 0 0 0 0 4.9323 5.0693 -0.7020 C 0 0 0 0 0 0 4.4724 3.8551 -1.1281 C 0 0 0 0 0 0 -1.4920 -0.7007 -0.1081 C 0 0 0 0 0 0 1.5507 4.0561 0.8416 H 0 0 0 0 0 0 1.5735 4.0642 -0.9254 H 0 0 0 0 0 0 0.0370 4.0867 -0.0614 H 0 0 0 0 0 0 -1.1220 2.0137 -0.0881 H 0 0 0 0 0 0 6.2623 1.7715 0.0093 H 0 0 0 0 0 0 9.0972 -1.2773 -0.4550 H 0 0 0 0 0 0 10.4988 1.4410 -0.3892 H 0 0 0 0 0 0 11.2409 -0.0877 -0.8603 H 0 0 0 0 0 0 9.9461 0.5981 -1.8345 H 0 0 0 0 0 0 8.9955 -1.0899 2.0369 H 0 0 0 0 0 0 10.6657 -1.1001 1.4878 H 0 0 0 0 0 0 9.9092 0.4162 1.9765 H 0 0 0 0 0 0 4.2795 3.4335 2.1092 H 0 0 0 0 0 0 5.2155 5.8625 1.3809 H 0 0 0 0 0 0 5.2508 5.8776 -1.3448 H 0 0 0 0 0 0 4.3345 3.4569 -2.1240 H 0 0 0 0 0 0 -1.8261 -0.8362 -1.1366 H 0 0 0 0 0 0 -1.3775 -1.6855 0.3468 H 0 0 0 0 0 0 -2.2669 -0.1654 0.4404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC01102069 > 3.26597 > 7.7356e-05 > 1 > ZINC01102069-465 $$$$ ZINC01120308 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.7165 -0.6048 0.8719 C 0 0 0 0 0 0 2.3476 -0.0117 0.5907 C 0 0 0 0 0 0 1.8854 1.0653 1.3749 C 0 0 0 0 0 0 0.6188 1.6306 1.1347 C 0 0 0 0 0 0 -0.2003 1.1303 0.0967 C 0 0 0 0 0 0 0.2575 0.0403 -0.6734 C 0 0 0 0 0 0 1.5263 -0.5304 -0.4381 C 0 0 0 0 0 0 1.9852 -1.6981 -1.2925 C 0 0 0 0 0 0 -1.5577 1.7143 -0.1706 C 0 0 0 0 0 0 -2.4789 1.0031 -0.5684 O 0 0 0 0 0 0 -1.6198 3.0483 -0.0257 N 0 0 0 0 0 0 -2.7246 3.9303 -0.1798 C 0 0 0 0 0 0 -4.0696 3.4927 -0.1083 C 0 0 0 0 0 0 -5.1350 4.4065 -0.2444 C 0 0 0 0 0 0 -4.8582 5.7751 -0.4454 C 0 0 0 0 0 0 -3.5247 6.2182 -0.5053 C 0 0 0 0 0 0 -2.4558 5.3079 -0.3711 C 0 0 0 0 0 0 -1.0292 5.8272 -0.4441 C 0 0 0 0 0 0 -6.4354 7.2103 -0.6575 I 0 0 0 0 0 0 -6.5668 3.9109 -0.1716 C 0 0 0 0 0 0 4.3524 -0.5328 -0.0105 H 0 0 0 0 0 0 4.2173 -0.0841 1.6882 H 0 0 0 0 0 0 3.6265 -1.6548 1.1507 H 0 0 0 0 0 0 2.4983 1.4591 2.1730 H 0 0 0 0 0 0 0.2792 2.4394 1.7652 H 0 0 0 0 0 0 -0.3786 -0.3557 -1.4535 H 0 0 0 0 0 0 2.8997 -1.4437 -1.8285 H 0 0 0 0 0 0 2.1770 -2.5732 -0.6714 H 0 0 0 0 0 0 1.2307 -1.9722 -2.0303 H 0 0 0 0 0 0 -0.7335 3.4808 0.1704 H 0 0 0 0 0 0 -4.3037 2.4519 0.0589 H 0 0 0 0 0 0 -3.3312 7.2698 -0.6570 H 0 0 0 0 0 0 -0.4789 5.3229 -1.2393 H 0 0 0 0 0 0 -1.0058 6.8972 -0.6530 H 0 0 0 0 0 0 -0.5125 5.6607 0.5013 H 0 0 0 0 0 0 -7.0951 4.1411 -1.0972 H 0 0 0 0 0 0 -6.6103 2.8321 -0.0199 H 0 0 0 0 0 0 -7.0929 4.3892 0.6548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC01120308 > 2.99833 > 8.27434e-05 > 1 > ZINC01120308-466 $$$$ ZINC01120558 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -6.5191 0.7515 3.5447 C 0 0 0 0 0 0 -5.0279 1.0567 3.5758 C 0 0 0 0 0 0 -4.4105 1.3954 4.8027 C 0 0 0 0 0 0 -3.0244 1.6815 4.8142 C 0 0 0 0 0 0 -2.2733 1.6313 3.6267 C 0 0 0 0 0 0 -2.8893 1.2944 2.4021 C 0 0 0 0 0 0 -4.2733 1.0159 2.3780 C 0 0 0 0 0 0 -4.9137 0.7126 1.1961 O 0 0 0 0 0 0 -4.2926 0.6756 -0.0170 C 0 0 0 0 0 0 -4.9228 0.4093 -1.0398 O 0 0 0 0 0 0 -2.8280 0.9611 -0.0221 C 0 0 0 0 0 0 -2.1595 1.2344 1.1228 C 0 0 0 0 0 0 -0.6522 1.4986 1.1351 C 0 0 0 0 0 0 0.0485 1.1323 -0.1839 C 0 0 0 0 0 0 -0.7689 1.5942 -1.3916 C 0 0 0 0 0 0 -2.1513 0.9247 -1.3915 C 0 0 0 0 0 0 -5.2068 1.4354 5.9286 O 0 0 0 0 0 0 -4.6148 1.7697 7.1776 C 0 0 0 0 0 0 -5.6423 1.7565 8.2936 C 0 0 0 0 0 0 -6.3524 2.9324 8.6216 C 0 0 0 0 0 0 -7.3118 2.9161 9.6526 C 0 0 0 0 0 0 -7.5677 1.7270 10.3625 C 0 0 0 0 0 0 -6.8597 0.5531 10.0396 C 0 0 0 0 0 0 -5.8997 0.5665 9.0091 C 0 0 0 0 0 0 -5.2251 -0.5714 8.7174 F 0 0 0 0 0 0 -6.1166 4.0875 7.9544 F 0 0 0 0 0 0 -7.0818 1.6667 3.3624 H 0 0 0 0 0 0 -6.7675 0.0342 2.7626 H 0 0 0 0 0 0 -6.8601 0.3229 4.4871 H 0 0 0 0 0 0 -2.5077 1.9474 5.7233 H 0 0 0 0 0 0 -1.2210 1.8642 3.6771 H 0 0 0 0 0 0 -0.1857 0.9123 1.9274 H 0 0 0 0 0 0 -0.4892 2.5507 1.3721 H 0 0 0 0 0 0 0.1858 0.0511 -0.2373 H 0 0 0 0 0 0 1.0473 1.5697 -0.2097 H 0 0 0 0 0 0 -0.8835 2.6788 -1.3612 H 0 0 0 0 0 0 -0.2431 1.3643 -2.3192 H 0 0 0 0 0 0 -2.7834 1.4124 -2.1356 H 0 0 0 0 0 0 -2.0635 -0.1195 -1.6943 H 0 0 0 0 0 0 -3.8213 1.0609 7.4194 H 0 0 0 0 0 0 -4.1609 2.7604 7.1255 H 0 0 0 0 0 0 -7.8501 3.8210 9.8945 H 0 0 0 0 0 0 -8.3048 1.7153 11.1523 H 0 0 0 0 0 0 -7.0496 -0.3630 10.5798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 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 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 M END > ZINC01120558 > 27.0899 > 7.11804e-05 > 1 > ZINC01120558-467 $$$$ ZINC01122907 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.7609 1.1107 -0.0299 C 0 0 0 0 0 0 -1.3799 1.7310 0.0814 C 0 0 0 0 0 0 -0.4413 1.1746 0.9752 C 0 0 0 0 0 0 0.8454 1.7312 1.0960 C 0 0 0 0 0 0 1.2099 2.8486 0.3189 C 0 0 0 0 0 0 0.2708 3.4125 -0.5676 C 0 0 0 0 0 0 -1.0214 2.8591 -0.6946 C 0 0 0 0 0 0 -2.0076 3.4848 -1.6650 C 0 0 0 0 0 0 2.4297 3.4017 0.4287 N 0 0 0 0 0 0 3.7161 2.8929 0.3814 C 0 0 0 0 0 0 4.7952 3.6695 0.4051 N 0 0 0 0 0 0 5.9981 2.9536 0.3290 C 0 0 0 0 0 0 5.7777 1.5985 0.2333 C 0 0 0 0 0 0 4.0863 1.1826 0.2365 S 0 0 0 0 0 0 7.2821 3.6562 0.3540 C 0 0 0 0 0 0 7.5695 5.0003 0.4796 C 0 0 0 0 0 0 8.9410 5.2777 0.4584 N 0 0 0 0 0 0 9.6896 4.1837 0.3226 C 0 0 0 0 0 0 8.7446 2.7080 0.2091 S 0 0 0 0 0 0 11.1768 4.2161 0.2733 C 0 0 0 0 0 0 6.6138 6.1443 0.6308 C 0 0 0 0 0 0 -3.5285 1.8372 0.2372 H 0 0 0 0 0 0 -2.9447 0.7685 -1.0485 H 0 0 0 0 0 0 -2.8673 0.2530 0.6347 H 0 0 0 0 0 0 -0.7018 0.3175 1.5784 H 0 0 0 0 0 0 1.5460 1.2983 1.7945 H 0 0 0 0 0 0 0.5439 4.2712 -1.1633 H 0 0 0 0 0 0 -2.3116 2.7601 -2.4204 H 0 0 0 0 0 0 -2.8964 3.8300 -1.1365 H 0 0 0 0 0 0 -1.5721 4.3411 -2.1805 H 0 0 0 0 0 0 2.4371 4.4008 0.3004 H 0 0 0 0 0 0 6.5146 0.8152 0.1592 H 0 0 0 0 0 0 11.5697 4.6390 1.1977 H 0 0 0 0 0 0 11.5750 3.2093 0.1493 H 0 0 0 0 0 0 11.5073 4.8310 -0.5636 H 0 0 0 0 0 0 5.9925 6.0210 1.5177 H 0 0 0 0 0 0 7.1357 7.0967 0.7255 H 0 0 0 0 0 0 5.9512 6.2172 -0.2313 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 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 15 19 1 0 0 0 15 16 2 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 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01122907 > -21.424 > 7.96139e-05 > 1 > ZINC01122907-468 $$$$ ZINC01129141 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.0623 4.4291 1.8241 C 0 0 0 0 0 0 -2.6668 4.2286 0.3520 C 0 0 1 0 0 0 -3.4868 3.7160 -0.1565 H 0 0 0 0 0 0 -2.4430 5.5654 -0.3381 C 0 0 0 0 0 0 -1.3117 6.3516 -0.0313 C 0 0 0 0 0 0 -1.1092 7.5847 -0.6782 C 0 0 0 0 0 0 -2.0318 8.0479 -1.6382 C 0 0 0 0 0 0 -3.1736 7.2662 -1.9452 C 0 0 0 0 0 0 -3.3699 6.0312 -1.2931 C 0 0 0 0 0 0 -4.1900 7.7167 -2.9850 C 0 0 0 0 0 0 -4.0847 9.2057 -3.3426 C 0 0 0 0 0 0 -2.6268 9.6173 -3.5683 C 0 0 0 0 0 0 -1.7874 9.3955 -2.3026 C 0 0 0 0 0 0 -1.4748 3.3992 0.2405 N 0 0 0 0 0 0 -1.4470 2.0644 0.3243 C 0 0 0 0 0 0 -2.4464 1.3785 0.5269 O 0 0 0 0 0 0 -0.1082 1.4306 0.0728 C 0 0 0 0 0 0 1.0908 2.0656 0.4770 C 0 0 0 0 0 0 2.3361 1.4467 0.2461 C 0 0 0 0 0 0 2.3939 0.1875 -0.3799 C 0 0 0 0 0 0 1.2061 -0.4575 -0.7707 C 0 0 0 0 0 0 -0.0398 0.1596 -0.5403 C 0 0 0 0 0 0 4.1796 -0.6946 -0.7090 Br 0 0 0 0 0 0 -3.9635 5.0380 1.9021 H 0 0 0 0 0 0 -3.2711 3.4760 2.3115 H 0 0 0 0 0 0 -2.2758 4.9287 2.3898 H 0 0 0 0 0 0 -0.6004 6.0190 0.7101 H 0 0 0 0 0 0 -0.2427 8.1805 -0.4299 H 0 0 0 0 0 0 -4.2382 5.4347 -1.5340 H 0 0 0 0 0 0 -4.0312 7.1157 -3.8812 H 0 0 0 0 0 0 -5.1978 7.4918 -2.6338 H 0 0 0 0 0 0 -4.6896 9.4231 -4.2234 H 0 0 0 0 0 0 -4.4980 9.8020 -2.5279 H 0 0 0 0 0 0 -2.2140 9.0218 -4.3838 H 0 0 0 0 0 0 -2.5628 10.6595 -3.8825 H 0 0 0 0 0 0 -2.0219 10.1695 -1.5709 H 0 0 0 0 0 0 -0.7279 9.5007 -2.5389 H 0 0 0 0 0 0 -0.6232 3.8632 -0.0286 H 0 0 0 0 0 0 1.0670 3.0227 0.9772 H 0 0 0 0 0 0 3.2510 1.9315 0.5536 H 0 0 0 0 0 0 1.2527 -1.4274 -1.2436 H 0 0 0 0 0 0 -0.9500 -0.3443 -0.8355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 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 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC01129141 > 2_S_14_4_1_3 > -3.96235 > 7.91021e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC01129141-469 $$$$ ZINC01129143 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.4492 -4.8384 1.7148 C 0 0 0 0 0 0 2.4546 -4.3656 0.2518 C 0 0 2 0 0 0 1.6105 -4.8315 -0.2621 H 0 0 0 0 0 0 3.7329 -4.7926 -0.4532 C 0 0 0 0 0 0 4.9650 -4.1797 -0.1399 C 0 0 0 0 0 0 6.1426 -4.5782 -0.7992 C 0 0 0 0 0 0 6.1056 -5.5938 -1.7762 C 0 0 0 0 0 0 4.8714 -6.2141 -2.0939 C 0 0 0 0 0 0 3.6957 -5.8114 -1.4272 C 0 0 0 0 0 0 4.7840 -7.3287 -3.1270 C 0 0 0 0 0 0 6.0164 -7.4210 -4.0373 C 0 0 0 0 0 0 7.3111 -7.3236 -3.2246 C 0 0 0 0 0 0 7.3975 -5.9838 -2.4806 C 0 0 0 0 0 0 2.2937 -2.9204 0.1703 N 0 0 0 0 0 0 1.1342 -2.2611 0.2731 C 0 0 0 0 0 0 0.0557 -2.8165 0.4699 O 0 0 0 0 0 0 1.2146 -0.7774 0.0511 C 0 0 0 0 0 0 0.1271 -0.0989 -0.5430 C 0 0 0 0 0 0 0.1778 1.2948 -0.7455 C 0 0 0 0 0 0 1.3131 2.0232 -0.3453 C 0 0 0 0 0 0 2.3953 1.3595 0.2621 C 0 0 0 0 0 0 2.3465 -0.0346 0.4650 C 0 0 0 0 0 0 1.3879 4.0198 -0.6344 Br 0 0 0 0 0 0 1.5144 -4.5772 2.2121 H 0 0 0 0 0 0 2.5548 -5.9223 1.7704 H 0 0 0 0 0 0 3.2663 -4.3970 2.2855 H 0 0 0 0 0 0 5.0152 -3.4085 0.6145 H 0 0 0 0 0 0 7.0795 -4.1005 -0.5513 H 0 0 0 0 0 0 2.7574 -6.2904 -1.6676 H 0 0 0 0 0 0 4.6601 -8.2680 -2.5867 H 0 0 0 0 0 0 3.8866 -7.1972 -3.7329 H 0 0 0 0 0 0 5.9888 -8.3469 -4.6125 H 0 0 0 0 0 0 5.9917 -6.6054 -4.7613 H 0 0 0 0 0 0 7.3361 -8.1398 -2.5013 H 0 0 0 0 0 0 8.1825 -7.4522 -3.8673 H 0 0 0 0 0 0 8.2139 -6.0147 -1.7581 H 0 0 0 0 0 0 7.6379 -5.1899 -3.1888 H 0 0 0 0 0 0 3.1064 -2.3878 -0.0921 H 0 0 0 0 0 0 -0.7513 -0.6526 -0.8452 H 0 0 0 0 0 0 -0.6548 1.8078 -1.2041 H 0 0 0 0 0 0 3.2592 1.9262 0.5770 H 0 0 0 0 0 0 3.1787 -0.5220 0.9515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 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 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC01129143 > 2_R_14_4_1_3 > -3.95914 > 8.901e-05 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC01129143-470 $$$$ ZINC01131213 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.5849 2.5584 0.2121 C 0 0 0 0 0 0 0.7515 2.8385 1.4454 C 0 0 0 0 0 0 0.6138 1.8559 2.4443 C 0 0 0 0 0 0 -0.1639 2.1145 3.5879 C 0 0 0 0 0 0 -0.8222 3.3575 3.7413 C 0 0 0 0 0 0 -0.6777 4.3475 2.7389 C 0 0 0 0 0 0 0.1049 4.0809 1.5957 C 0 0 0 0 0 0 -1.3714 5.6934 2.8645 C 0 0 0 0 0 0 -1.5887 3.6748 4.8936 N 0 0 0 0 0 0 -2.2619 2.8528 5.7169 C 0 0 0 0 0 0 -2.3602 1.6366 5.5649 O 0 0 0 0 0 0 -2.9125 3.5978 6.7842 C 0 0 0 0 0 0 -2.2137 4.1525 7.8003 C 0 0 0 0 0 0 -2.9035 4.8387 8.8056 N 0 0 0 0 0 0 -4.2502 4.9541 8.9225 C 0 0 0 0 0 0 -4.9705 5.8268 10.1249 S 0 0 0 0 0 0 -4.9508 4.1922 8.0467 N 0 0 0 0 0 0 -4.4291 3.7186 6.7580 C 0 0 1 0 0 0 -4.8399 2.7236 6.5813 H 0 0 0 0 0 0 -4.8594 4.6390 5.6584 C 0 0 0 0 0 0 -5.8091 4.5572 4.6799 C 0 0 0 0 0 0 -5.7314 5.7724 3.9447 C 0 0 0 0 0 0 -4.7421 6.5119 4.5287 C 0 0 0 0 0 0 -4.1958 5.8276 5.5700 O 0 0 0 0 0 0 -4.1733 7.8628 4.2623 C 0 0 0 0 0 0 -0.7045 4.1225 7.9985 C 0 0 0 0 0 0 0.9575 2.1490 -0.5799 H 0 0 0 0 0 0 2.3755 1.8398 0.4300 H 0 0 0 0 0 0 2.0535 3.4712 -0.1568 H 0 0 0 0 0 0 1.1040 0.8987 2.3415 H 0 0 0 0 0 0 -0.2397 1.3454 4.3425 H 0 0 0 0 0 0 0.2091 4.8314 0.8254 H 0 0 0 0 0 0 -1.0167 6.2288 3.7452 H 0 0 0 0 0 0 -1.1849 6.3211 1.9929 H 0 0 0 0 0 0 -2.4497 5.5544 2.9491 H 0 0 0 0 0 0 -1.7292 4.6574 5.0667 H 0 0 0 0 0 0 -2.3550 5.3108 9.5098 H 0 0 0 0 0 0 -5.9535 4.1960 8.1614 H 0 0 0 0 0 0 -6.4785 3.7254 4.5141 H 0 0 0 0 0 0 -6.3316 6.0709 3.0971 H 0 0 0 0 0 0 -4.7125 8.6234 4.8270 H 0 0 0 0 0 0 -3.1235 7.9095 4.5516 H 0 0 0 0 0 0 -4.2439 8.1126 3.2037 H 0 0 0 0 0 0 -0.1983 4.6547 7.1927 H 0 0 0 0 0 0 -0.4066 4.5835 8.9411 H 0 0 0 0 0 0 -0.3438 3.0928 8.0061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01131213 > 18_R_17_20_12_19 > 7.6855 > 0.000220002 > 1 > 18_R_17_20_12_19 > 18_R_17_20_12_19 > ZINC01131213-471 $$$$ ZINC01131214 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.2205 -4.2942 1.7741 C 0 0 0 0 0 0 1.0079 -3.4999 0.5021 C 0 0 0 0 0 0 -0.2860 -3.3556 -0.0339 C 0 0 0 0 0 0 -0.4834 -2.6190 -1.2163 C 0 0 0 0 0 0 0.6122 -2.0111 -1.8736 C 0 0 0 0 0 0 1.9148 -2.1663 -1.3395 C 0 0 0 0 0 0 2.1045 -2.9075 -0.1542 C 0 0 0 0 0 0 3.1170 -1.5284 -2.0150 C 0 0 0 0 0 0 0.4650 -1.2879 -3.0866 N 0 0 0 0 0 0 -0.6000 -0.6070 -3.5438 C 0 0 0 0 0 0 -1.6538 -0.4600 -2.9277 O 0 0 0 0 0 0 -0.3236 -0.0130 -4.8430 C 0 0 0 0 0 0 -0.2335 -0.7585 -5.9676 C 0 0 0 0 0 0 0.0143 -0.1215 -7.1882 N 0 0 0 0 0 0 0.1056 1.2165 -7.3936 C 0 0 0 0 0 0 0.4472 1.8719 -8.8701 S 0 0 0 0 0 0 -0.2302 1.9678 -6.3161 N 0 0 0 0 0 0 -0.1667 1.4983 -4.9259 C 0 0 2 0 0 0 -1.0003 1.9502 -4.3866 H 0 0 0 0 0 0 1.1238 1.9232 -4.2971 C 0 0 0 0 0 0 1.4587 2.9006 -3.4034 C 0 0 0 0 0 0 2.8635 2.7976 -3.2060 C 0 0 0 0 0 0 3.2878 1.7667 -3.9960 C 0 0 0 0 0 0 2.2343 1.2189 -4.6601 O 0 0 0 0 0 0 4.6199 1.1558 -4.2633 C 0 0 0 0 0 0 -0.3750 -2.2703 -6.0788 C 0 0 0 0 0 0 2.0538 -3.8906 2.3500 H 0 0 0 0 0 0 0.3318 -4.2651 2.4053 H 0 0 0 0 0 0 1.4387 -5.3353 1.5355 H 0 0 0 0 0 0 -1.1350 -3.8101 0.4559 H 0 0 0 0 0 0 -1.4862 -2.5361 -1.6087 H 0 0 0 0 0 0 3.0965 -3.0222 0.2581 H 0 0 0 0 0 0 3.2502 -1.9270 -3.0208 H 0 0 0 0 0 0 2.9825 -0.4483 -2.0807 H 0 0 0 0 0 0 4.0342 -1.7155 -1.4563 H 0 0 0 0 0 0 1.3017 -1.1884 -3.6391 H 0 0 0 0 0 0 0.1558 -0.7055 -7.9997 H 0 0 0 0 0 0 -0.2486 2.9663 -6.4620 H 0 0 0 0 0 0 0.7766 3.6042 -2.9484 H 0 0 0 0 0 0 3.4875 3.4084 -2.5693 H 0 0 0 0 0 0 4.5237 0.0973 -4.5050 H 0 0 0 0 0 0 5.1062 1.6505 -5.1043 H 0 0 0 0 0 0 5.2710 1.2464 -3.3939 H 0 0 0 0 0 0 -1.3316 -2.5926 -5.6649 H 0 0 0 0 0 0 -0.3322 -2.6099 -7.1144 H 0 0 0 0 0 0 0.4208 -2.7743 -5.5297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01131214 > 18_S_17_20_12_19 > 7.68519 > 0.000119689 > 1 > 18_S_17_20_12_19 > 18_S_17_20_12_19 > ZINC01131214-472 $$$$ ZINC01133290 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.9664 -10.3621 3.3660 C 0 0 0 0 0 0 1.6062 -9.7093 3.6402 C 0 0 0 0 0 0 1.3677 -8.5787 2.7528 N 0 0 0 0 0 0 0.7569 -8.6478 1.5025 C 0 0 0 0 0 0 0.7193 -7.3851 0.9831 C 0 0 0 0 0 0 1.3302 -6.5217 1.9291 C 0 0 0 0 0 0 1.7210 -7.2570 3.0121 C 0 0 0 0 0 0 2.4017 -6.8412 4.2792 C 0 0 0 0 0 0 1.5062 -5.0647 1.8110 C 0 0 0 0 0 0 1.8822 -4.2966 0.7541 C 0 0 0 0 0 0 2.3555 -4.8232 -0.5339 C 0 0 0 0 0 0 2.5515 -6.0034 -0.8107 O 0 0 0 0 0 0 2.6150 -3.9241 -1.4862 N 0 0 0 0 0 0 2.5424 -2.5782 -1.4134 C 0 0 0 0 0 0 2.9353 -1.7186 -2.7930 S 0 0 0 0 0 0 2.1677 -2.0701 -0.1917 N 0 0 0 0 0 0 1.8564 -2.8302 0.9004 C 0 0 0 0 0 0 1.5730 -2.2925 1.9781 O 0 0 0 0 0 0 2.0104 -0.6562 -0.0392 C 0 0 0 0 0 0 3.0973 0.1559 0.3597 C 0 0 0 0 0 0 2.9176 1.5447 0.5132 C 0 0 0 0 0 0 1.6557 2.1243 0.2742 C 0 0 0 0 0 0 0.5706 1.3150 -0.1174 C 0 0 0 0 0 0 0.7455 -0.0727 -0.2723 C 0 0 0 0 0 0 -0.2992 -0.8496 -0.6485 F 0 0 0 0 0 0 0.2605 -9.9291 0.9145 C 0 0 0 0 0 0 3.0274 -10.7287 2.3414 H 0 0 0 0 0 0 3.7806 -9.6521 3.5102 H 0 0 0 0 0 0 3.1357 -11.2062 4.0341 H 0 0 0 0 0 0 1.5471 -9.3730 4.6752 H 0 0 0 0 0 0 0.8043 -10.4372 3.5182 H 0 0 0 0 0 0 0.2995 -7.1178 0.0245 H 0 0 0 0 0 0 1.7239 -6.9257 5.1284 H 0 0 0 0 0 0 3.2779 -7.4581 4.4762 H 0 0 0 0 0 0 2.7388 -5.8063 4.2260 H 0 0 0 0 0 0 1.1916 -4.5531 2.7098 H 0 0 0 0 0 0 2.9157 -4.3039 -2.3702 H 0 0 0 0 0 0 4.0672 -0.2814 0.5459 H 0 0 0 0 0 0 3.7489 2.1658 0.8149 H 0 0 0 0 0 0 1.5186 3.1896 0.3919 H 0 0 0 0 0 0 -0.3986 1.7542 -0.3001 H 0 0 0 0 0 0 1.0501 -10.6793 0.8815 H 0 0 0 0 0 0 -0.5715 -10.3283 1.4944 H 0 0 0 0 0 0 -0.0902 -9.7753 -0.1061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01133290 > -19.4079 > 3.65544e-05 > 1 > ZINC01133290-473 $$$$ ZINC01138026 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -6.9132 6.3850 -1.6291 C 0 0 0 0 0 0 -6.1232 6.0940 -0.3698 C 0 0 0 0 0 0 -6.6696 6.3872 0.8945 C 0 0 0 0 0 0 -5.9325 6.1138 2.0614 C 0 0 0 0 0 0 -4.6459 5.5418 1.9770 C 0 0 0 0 0 0 -4.0955 5.2356 0.7086 C 0 0 0 0 0 0 -4.8386 5.5222 -0.4608 C 0 0 0 0 0 0 -2.7862 4.6918 0.6564 N 0 0 0 0 0 0 -2.2735 3.8273 -0.2362 C 0 0 0 0 0 0 -2.8907 3.3668 -1.1948 O 0 0 0 0 0 0 -0.9091 3.4505 0.1148 C 0 0 0 0 0 0 0.1264 4.3083 -0.0437 C 0 0 0 0 0 0 1.4276 3.8908 0.2628 N 0 0 0 0 0 0 1.7805 2.6538 0.6489 C 0 0 0 0 0 0 2.9403 2.3577 0.8922 O 0 0 0 0 0 0 0.7874 1.7570 0.7226 N 0 0 0 0 0 0 -0.6508 2.0277 0.6038 C 0 0 1 0 0 0 -1.0287 1.3502 -0.1641 H 0 0 0 0 0 0 -1.3897 1.7391 1.9095 C 0 0 0 0 0 0 -0.8094 2.0510 3.1606 C 0 0 0 0 0 0 -1.5200 1.8113 4.3532 C 0 0 0 0 0 0 -2.8151 1.2636 4.3055 C 0 0 0 0 0 0 -3.3999 0.9533 3.0642 C 0 0 0 0 0 0 -2.6900 1.1891 1.8706 C 0 0 0 0 0 0 -3.4994 1.0435 5.4518 F 0 0 0 0 0 0 0.0523 5.7419 -0.5533 C 0 0 0 0 0 0 -3.8803 5.2447 3.2559 C 0 0 0 0 0 0 -7.4385 5.4880 -1.9577 H 0 0 0 0 0 0 -7.6487 7.1718 -1.4595 H 0 0 0 0 0 0 -6.2527 6.7098 -2.4337 H 0 0 0 0 0 0 -7.6557 6.8217 0.9757 H 0 0 0 0 0 0 -6.3659 6.3439 3.0238 H 0 0 0 0 0 0 -4.4294 5.3098 -1.4380 H 0 0 0 0 0 0 -2.2066 4.8791 1.4577 H 0 0 0 0 0 0 2.1801 4.5549 0.1633 H 0 0 0 0 0 0 1.0648 0.8219 0.9784 H 0 0 0 0 0 0 0.1812 2.4794 3.2162 H 0 0 0 0 0 0 -1.0754 2.0476 5.3088 H 0 0 0 0 0 0 -4.3964 0.5377 3.0311 H 0 0 0 0 0 0 -3.1560 0.9573 0.9226 H 0 0 0 0 0 0 1.0404 6.1924 -0.6560 H 0 0 0 0 0 0 -0.4265 5.7721 -1.5333 H 0 0 0 0 0 0 -0.5277 6.3657 0.1276 H 0 0 0 0 0 0 -2.9815 5.8583 3.3156 H 0 0 0 0 0 0 -4.4863 5.4509 4.1386 H 0 0 0 0 0 0 -3.5911 4.1936 3.2930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01138026 > 17_S_16_11_19_18 > 13.227 > 0.000115614 > 1 > 17_S_16_11_19_18 > 17_S_16_11_19_18 > ZINC01138026-474 $$$$ ZINC01138029 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.2531 3.1473 -1.1243 C 0 0 0 0 0 0 1.5469 3.7648 0.0651 C 0 0 0 0 0 0 2.0987 3.6506 1.3557 C 0 0 0 0 0 0 1.4385 4.2246 2.4577 C 0 0 0 0 0 0 0.2203 4.9136 2.2821 C 0 0 0 0 0 0 -0.3443 5.0228 0.9880 C 0 0 0 0 0 0 0.3301 4.4514 -0.1168 C 0 0 0 0 0 0 -1.5533 5.7504 0.8401 N 0 0 0 0 0 0 -2.5494 5.5491 -0.0396 C 0 0 0 0 0 0 -2.5548 4.6683 -0.8976 O 0 0 0 0 0 0 -3.6577 6.4674 0.1959 C 0 0 0 0 0 0 -3.5709 7.7802 -0.1241 C 0 0 0 0 0 0 -4.6746 8.6186 0.0763 N 0 0 0 0 0 0 -5.8849 8.2271 0.5071 C 0 0 0 0 0 0 -6.8071 9.0150 0.6510 O 0 0 0 0 0 0 -6.0278 6.9153 0.7412 N 0 0 0 0 0 0 -4.9633 5.9040 0.7509 C 0 0 2 0 0 0 -5.2857 5.1118 0.0726 H 0 0 0 0 0 0 -4.7694 5.3010 2.1412 C 0 0 0 0 0 0 -4.8642 6.1012 3.3032 C 0 0 0 0 0 0 -4.6469 5.5357 4.5751 C 0 0 0 0 0 0 -4.3292 4.1704 4.6959 C 0 0 0 0 0 0 -4.2305 3.3688 3.5440 C 0 0 0 0 0 0 -4.4506 3.9313 2.2714 C 0 0 0 0 0 0 -4.1112 3.6318 5.9178 F 0 0 0 0 0 0 -2.3645 8.4953 -0.7189 C 0 0 0 0 0 0 -0.4764 5.5102 3.4940 C 0 0 0 0 0 0 1.8416 2.1595 -1.3331 H 0 0 0 0 0 0 2.1271 3.7662 -2.0132 H 0 0 0 0 0 0 3.3219 3.0422 -0.9364 H 0 0 0 0 0 0 3.0292 3.1223 1.5069 H 0 0 0 0 0 0 1.8744 4.1277 3.4414 H 0 0 0 0 0 0 -0.0772 4.5373 -1.1139 H 0 0 0 0 0 0 -1.7462 6.4224 1.5642 H 0 0 0 0 0 0 -4.5787 9.5982 -0.1433 H 0 0 0 0 0 0 -6.9488 6.6234 1.0300 H 0 0 0 0 0 0 -5.0996 7.1532 3.2292 H 0 0 0 0 0 0 -4.7216 6.1467 5.4626 H 0 0 0 0 0 0 -3.9814 2.3221 3.6401 H 0 0 0 0 0 0 -4.3597 3.3067 1.3932 H 0 0 0 0 0 0 -2.0539 8.0094 -1.6452 H 0 0 0 0 0 0 -2.5799 9.5390 -0.9513 H 0 0 0 0 0 0 -1.5225 8.4764 -0.0264 H 0 0 0 0 0 0 -0.5081 6.5973 3.4210 H 0 0 0 0 0 0 -1.4971 5.1336 3.5722 H 0 0 0 0 0 0 0.0419 5.2511 4.4176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC01138029 > 17_R_16_11_19_18 > 13.227 > 6.37658e-05 > 1 > 17_R_16_11_19_18 > 17_R_16_11_19_18 > ZINC01138029-475 $$$$ ZINC01138970 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.0384 -1.6049 -0.6805 C 0 0 0 0 0 0 -4.2728 -0.4539 -0.2459 N 0 0 0 0 0 0 -2.8915 -0.3294 -0.3422 C 0 0 0 0 0 0 -2.5112 0.8845 0.1683 C 0 0 0 0 0 0 -3.6984 1.5586 0.6033 C 0 0 0 0 0 0 -4.8000 0.6938 0.3326 C 0 0 0 0 0 0 -6.1218 1.0629 0.6451 C 0 0 0 0 0 0 -6.3744 2.3132 1.2396 C 0 0 0 0 0 0 -5.3036 3.1844 1.5172 C 0 0 0 0 0 0 -3.9811 2.8094 1.2023 C 0 0 0 0 0 0 -1.1559 1.4615 0.2826 C 0 0 0 0 0 0 0.0653 0.9016 0.5128 C 0 0 0 0 0 0 0.2868 -0.5083 0.8453 C 0 0 0 0 0 0 -0.5814 -1.3597 1.0162 O 0 0 0 0 0 0 1.5537 -0.8964 0.9732 N 0 0 0 0 0 0 2.6793 -0.1589 0.8831 C 0 0 0 0 0 0 4.0942 -1.0306 1.0702 S 0 0 0 0 0 0 2.5011 1.1954 0.6577 N 0 0 0 0 0 0 1.2615 1.7666 0.4760 C 0 0 0 0 0 0 1.1411 2.9783 0.2723 O 0 0 0 0 0 0 3.7057 2.1005 0.6026 C 0 0 0 0 0 0 3.7568 3.1582 1.7363 C 0 0 0 0 0 0 5.0825 3.9371 1.6966 C 0 0 0 0 0 0 5.3137 4.5750 0.3158 C 0 0 0 0 0 0 5.2753 3.5217 -0.8049 C 0 0 0 0 0 0 3.9522 2.7377 -0.7896 C 0 0 0 0 0 0 -5.7334 -1.3073 -1.4664 H 0 0 0 0 0 0 -4.3773 -2.3814 -1.0661 H 0 0 0 0 0 0 -5.6029 -2.0080 0.1609 H 0 0 0 0 0 0 -2.2967 -1.1235 -0.7698 H 0 0 0 0 0 0 -6.9353 0.3879 0.4289 H 0 0 0 0 0 0 -7.3869 2.6045 1.4830 H 0 0 0 0 0 0 -5.4973 4.1451 1.9745 H 0 0 0 0 0 0 -3.1680 3.4848 1.4208 H 0 0 0 0 0 0 -1.1764 2.5221 0.0720 H 0 0 0 0 0 0 1.6886 -1.8750 1.1747 H 0 0 0 0 0 0 4.6258 1.5499 0.7707 H 0 0 0 0 0 0 2.9406 3.8758 1.6612 H 0 0 0 0 0 0 3.6521 2.6725 2.7072 H 0 0 0 0 0 0 5.9110 3.2684 1.9346 H 0 0 0 0 0 0 5.0816 4.7094 2.4667 H 0 0 0 0 0 0 6.2723 5.0951 0.3033 H 0 0 0 0 0 0 4.5505 5.3326 0.1311 H 0 0 0 0 0 0 6.1134 2.8329 -0.6889 H 0 0 0 0 0 0 5.4084 4.0051 -1.7734 H 0 0 0 0 0 0 3.9829 1.9628 -1.5565 H 0 0 0 0 0 0 3.1497 3.4187 -1.0714 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01138970 > 15.7936 > 5.74928e-05 > 1 > ZINC01138970-476 $$$$ ZINC01151332 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.5949 4.7332 -0.0524 C 0 0 0 0 0 0 2.3954 3.3280 -0.1059 O 0 0 0 0 0 0 1.0989 2.8505 -0.0719 C 0 0 0 0 0 0 -0.0468 3.6783 0.0168 C 0 0 0 0 0 0 -1.3414 3.1217 0.0494 C 0 0 0 0 0 0 -1.5006 1.7161 -0.0019 C 0 0 0 0 0 0 -0.3641 0.8886 -0.0920 C 0 0 0 0 0 0 0.9339 1.4498 -0.1271 C 0 0 0 0 0 0 2.1330 0.6959 -0.2158 N 0 0 0 0 0 0 2.3377 -0.6297 -0.2459 C 0 0 0 0 0 0 1.4563 -1.4842 -0.3106 O 0 0 0 0 0 0 3.7832 -1.0335 -0.2954 C 0 0 0 0 0 0 4.1655 -2.1898 -1.0118 C 0 0 0 0 0 0 5.5157 -2.5907 -1.0551 C 0 0 0 0 0 0 6.4931 -1.8417 -0.3725 C 0 0 0 0 0 0 6.1187 -0.6987 0.3578 C 0 0 0 0 0 0 4.7706 -0.2974 0.4015 C 0 0 0 0 0 0 7.5162 0.3698 1.3477 Br 0 0 0 0 0 0 -2.8781 1.0680 0.0140 C 0 0 0 0 0 0 -3.9951 2.0104 0.4827 C 0 0 0 0 0 0 -3.8755 3.3830 -0.1861 C 0 0 0 0 0 0 -2.5401 4.0537 0.1637 C 0 0 0 0 0 0 2.1288 5.2349 -0.9016 H 0 0 0 0 0 0 2.2076 5.1560 0.8757 H 0 0 0 0 0 0 3.6630 4.9469 -0.0902 H 0 0 0 0 0 0 0.0432 4.7521 0.0646 H 0 0 0 0 0 0 -0.5155 -0.1787 -0.1362 H 0 0 0 0 0 0 2.9628 1.2676 -0.2402 H 0 0 0 0 0 0 3.4159 -2.7720 -1.5314 H 0 0 0 0 0 0 5.7995 -3.4743 -1.6086 H 0 0 0 0 0 0 7.5294 -2.1449 -0.4007 H 0 0 0 0 0 0 4.5079 0.5726 0.9854 H 0 0 0 0 0 0 -2.8568 0.1778 0.6441 H 0 0 0 0 0 0 -3.0917 0.7256 -0.9993 H 0 0 0 0 0 0 -3.9296 2.1370 1.5642 H 0 0 0 0 0 0 -4.9697 1.5646 0.2816 H 0 0 0 0 0 0 -4.7061 4.0278 0.1025 H 0 0 0 0 0 0 -3.9433 3.2556 -1.2675 H 0 0 0 0 0 0 -2.5759 4.4191 1.1908 H 0 0 0 0 0 0 -2.3888 4.9266 -0.4726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 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 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 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC01151332 > 1.05703 > 6.00687e-05 > 1 > ZINC01151332-477 $$$$ ZINC01152324 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.8839 7.5640 2.3959 C 0 0 0 0 0 0 -5.4915 6.7485 3.6102 C 0 0 0 0 0 0 -5.3932 5.3458 3.5173 C 0 0 0 0 0 0 -5.0306 4.5863 4.6458 C 0 0 0 0 0 0 -4.7642 5.2202 5.8779 C 0 0 0 0 0 0 -4.8643 6.6269 5.9669 C 0 0 0 0 0 0 -5.2287 7.3867 4.8390 C 0 0 0 0 0 0 -4.3311 4.3818 7.0771 C 0 0 1 0 0 0 -4.6863 3.3610 6.9264 H 0 0 0 0 0 0 -2.8127 4.3148 7.1827 C 0 0 0 0 0 0 -2.1885 4.8261 8.2663 C 0 0 0 0 0 0 -2.9485 5.4330 9.2701 N 0 0 0 0 0 0 -4.3011 5.5112 9.3245 C 0 0 0 0 0 0 -5.0983 6.2712 10.5538 S 0 0 0 0 0 0 -4.9464 4.8582 8.3258 N 0 0 0 0 0 0 -0.6921 4.8186 8.5471 C 0 0 0 0 0 0 -2.0714 3.6291 6.1336 C 0 0 0 0 0 0 -2.0493 2.4084 5.9873 O 0 0 0 0 0 0 -1.4552 4.5083 5.3251 N 0 0 0 0 0 0 -0.6788 4.2579 4.1640 C 0 0 0 0 0 0 0.0950 3.0836 4.0102 C 0 0 0 0 0 0 0.8759 2.8913 2.8557 C 0 0 0 0 0 0 0.9008 3.8733 1.8468 C 0 0 0 0 0 0 0.1383 5.0481 1.9979 C 0 0 0 0 0 0 -0.6486 5.2479 3.1516 C 0 0 0 0 0 0 -1.4679 6.5219 3.2789 C 0 0 0 0 0 0 1.7382 3.6643 0.6021 C 0 0 0 0 0 0 -6.9698 7.6290 2.3225 H 0 0 0 0 0 0 -5.4825 8.5759 2.4567 H 0 0 0 0 0 0 -5.5044 7.1062 1.4818 H 0 0 0 0 0 0 -5.5927 4.8455 2.5802 H 0 0 0 0 0 0 -4.9470 3.5118 4.5567 H 0 0 0 0 0 0 -4.6600 7.1344 6.8989 H 0 0 0 0 0 0 -5.3068 8.4614 4.9233 H 0 0 0 0 0 0 -2.4499 5.8492 10.0436 H 0 0 0 0 0 0 -5.9553 4.8529 8.3719 H 0 0 0 0 0 0 -0.1540 5.3833 7.7850 H 0 0 0 0 0 0 -0.4545 5.2570 9.5171 H 0 0 0 0 0 0 -0.3118 3.7959 8.5443 H 0 0 0 0 0 0 -1.6813 5.4750 5.4936 H 0 0 0 0 0 0 0.1051 2.3187 4.7728 H 0 0 0 0 0 0 1.4557 1.9856 2.7522 H 0 0 0 0 0 0 0.1566 5.7982 1.2206 H 0 0 0 0 0 0 -1.1093 7.1266 4.1118 H 0 0 0 0 0 0 -1.4067 7.1268 2.3740 H 0 0 0 0 0 0 -2.5191 6.2851 3.4462 H 0 0 0 0 0 0 1.1414 3.1883 -0.1762 H 0 0 0 0 0 0 2.5986 3.0284 0.8125 H 0 0 0 0 0 0 2.1094 4.6151 0.2185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC01152324 > 8_S_15_10_5_9 > 20.3755 > 8.69616e-05 > 1 > 8_S_15_10_5_9 > 8_S_15_10_5_9 > ZINC01152324-478 $$$$ ZINC01158655 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 6.1930 6.1473 -0.6532 C 0 0 0 0 0 0 4.9137 5.5931 -0.4537 C 0 0 0 0 0 0 4.7698 4.2517 -0.0392 C 0 0 0 0 0 0 5.9301 3.4794 0.2033 C 0 0 0 0 0 0 7.2093 4.0346 0.0044 C 0 0 0 0 0 0 7.3490 5.3706 -0.4291 C 0 0 0 0 0 0 8.7291 5.9790 -0.6424 C 0 0 0 0 0 0 9.5191 5.2468 -1.7459 C 0 0 0 0 0 0 10.8993 5.8880 -1.9681 C 0 0 0 0 0 0 11.7049 5.9445 -0.6601 C 0 0 0 0 0 0 10.9228 6.6764 0.4426 C 0 0 0 0 0 0 9.5425 6.0361 0.6664 C 0 0 0 0 0 0 3.3967 3.6805 0.1746 C 0 0 0 0 0 0 2.4808 4.3997 0.5692 O 0 0 0 0 0 0 3.2770 2.3981 -0.2073 N 0 0 0 0 0 0 2.1690 1.5260 -0.0950 C 0 0 0 0 0 0 2.2600 0.3353 -0.8479 C 0 0 0 0 0 0 1.2121 -0.6032 -0.7900 C 0 0 0 0 0 0 0.1028 -0.3335 0.0259 C 0 0 0 0 0 0 0.0943 0.8690 0.7518 C 0 0 0 0 0 0 1.1012 1.7638 0.6970 N 0 0 0 0 0 0 -1.4306 -1.6417 0.1514 Br 0 0 0 0 0 0 6.2783 7.1757 -0.9740 H 0 0 0 0 0 0 4.0347 6.2011 -0.6198 H 0 0 0 0 0 0 5.8535 2.4628 0.5605 H 0 0 0 0 0 0 8.0859 3.4329 0.1958 H 0 0 0 0 0 0 8.5830 7.0074 -0.9774 H 0 0 0 0 0 0 9.6496 4.1968 -1.4825 H 0 0 0 0 0 0 8.9528 5.2622 -2.6779 H 0 0 0 0 0 0 10.7744 6.8965 -2.3650 H 0 0 0 0 0 0 11.4526 5.3274 -2.7224 H 0 0 0 0 0 0 12.6600 6.4426 -0.8321 H 0 0 0 0 0 0 11.9415 4.9316 -0.3309 H 0 0 0 0 0 0 10.7993 7.7254 0.1696 H 0 0 0 0 0 0 11.4922 6.6662 1.3728 H 0 0 0 0 0 0 8.9924 6.6028 1.4189 H 0 0 0 0 0 0 9.6735 5.0329 1.0731 H 0 0 0 0 0 0 4.1011 2.0187 -0.6381 H 0 0 0 0 0 0 3.1131 0.1320 -1.4779 H 0 0 0 0 0 0 1.2577 -1.5175 -1.3629 H 0 0 0 0 0 0 -0.7366 1.1169 1.3956 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 13 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 12 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 M END > ZINC01158655 > -7.44917 > 0.000114905 > 1 > ZINC01158655-479 $$$$ ZINC01159802 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -10.5804 -1.7242 0.0248 C 0 0 0 0 0 0 -9.2461 -1.0336 -0.1922 C 0 0 0 0 0 0 -8.8718 -0.6453 -1.4946 C 0 0 0 0 0 0 -7.6414 -0.0028 -1.7253 C 0 0 0 0 0 0 -6.7642 0.2652 -0.6485 C 0 0 0 0 0 0 -7.1401 -0.1303 0.6526 C 0 0 0 0 0 0 -8.3726 -0.7748 0.8897 C 0 0 0 0 0 0 -8.7423 -1.1806 2.3054 C 0 0 0 0 0 0 -5.5000 0.9001 -0.7899 N 0 0 0 0 0 0 -4.9400 1.5127 -1.8470 C 0 0 0 0 0 0 -5.4646 1.6398 -2.9512 O 0 0 0 0 0 0 -3.5420 2.0916 -1.6149 C 0 0 0 0 0 0 -3.1403 1.8629 -0.2632 O 0 0 0 0 0 0 -1.9012 2.3153 0.1324 C 0 0 0 0 0 0 -1.5334 2.0703 1.4698 C 0 0 0 0 0 0 -0.2848 2.4950 1.9684 C 0 0 0 0 0 0 0.6129 3.1760 1.1193 C 0 0 0 0 0 0 0.2581 3.4286 -0.2230 C 0 0 0 0 0 0 -0.9935 2.9998 -0.7131 C 0 0 0 0 0 0 1.2202 4.1605 -1.1393 C 0 0 0 0 0 0 2.4074 3.7895 1.8261 Br 0 0 0 0 0 0 0.0891 2.2196 3.4121 C 0 0 0 0 0 0 -11.2057 -1.1427 0.7024 H 0 0 0 0 0 0 -11.1245 -1.8425 -0.9126 H 0 0 0 0 0 0 -10.4322 -2.7160 0.4521 H 0 0 0 0 0 0 -9.5265 -0.8384 -2.3318 H 0 0 0 0 0 0 -7.3957 0.2687 -2.7403 H 0 0 0 0 0 0 -6.4779 0.0645 1.4834 H 0 0 0 0 0 0 -9.6629 -0.6859 2.6156 H 0 0 0 0 0 0 -8.8899 -2.2590 2.3667 H 0 0 0 0 0 0 -7.9618 -0.9095 3.0164 H 0 0 0 0 0 0 -4.9152 0.9308 0.0324 H 0 0 0 0 0 0 -3.5701 3.1601 -1.8333 H 0 0 0 0 0 0 -2.8504 1.6123 -2.3094 H 0 0 0 0 0 0 -2.2228 1.5487 2.1171 H 0 0 0 0 0 0 -1.2371 3.2073 -1.7437 H 0 0 0 0 0 0 2.1573 3.6088 -1.2214 H 0 0 0 0 0 0 0.8104 4.2821 -2.1421 H 0 0 0 0 0 0 1.4408 5.1516 -0.7416 H 0 0 0 0 0 0 0.9939 1.6128 3.4590 H 0 0 0 0 0 0 0.2772 3.1556 3.9389 H 0 0 0 0 0 0 -0.7033 1.6877 3.9388 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 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 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 35 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC01159802 > 3.89201 > 7.75418e-05 > 1 > ZINC01159802-480 $$$$ ZINC01162826 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.0700 1.5807 0.3066 C 0 0 0 0 0 0 0.0438 0.0480 0.1767 C 0 0 1 0 0 0 0.5510 -0.6056 1.4849 C 0 0 0 0 0 0 0.5177 -2.1425 1.3576 C 0 0 0 0 0 0 -0.9267 -2.6085 1.0899 C 0 0 0 0 0 0 -1.4461 -1.9812 -0.2247 C 0 0 1 0 0 0 -1.3996 -0.4396 -0.0955 C 0 0 0 0 0 0 -0.5134 -2.4100 -1.3829 C 0 0 0 0 0 0 0.9445 -1.9506 -1.1268 C 0 0 0 0 0 0 1.4334 -2.5873 0.1998 C 0 0 0 0 0 0 0.9539 -0.4047 -0.9914 C 0 0 0 0 0 0 1.7529 -2.3952 -2.2663 N 0 0 0 0 0 0 3.0697 -2.2360 -2.4689 C 0 0 0 0 0 0 3.8209 -1.6368 -1.7046 O 0 0 0 0 0 0 3.5849 -2.7856 -3.7673 C 0 0 0 0 0 0 3.0690 -3.9815 -4.3145 C 0 0 0 0 0 0 3.5825 -4.4827 -5.5259 C 0 0 0 0 0 0 4.6228 -3.8107 -6.1989 C 0 0 0 0 0 0 5.1694 -2.6248 -5.6454 C 0 0 0 0 0 0 4.6381 -2.1246 -4.4353 C 0 0 0 0 0 0 6.2686 -1.8919 -6.2952 N 0 3 0 0 0 0 6.1676 -0.6709 -6.3628 O 0 0 0 0 0 0 7.2429 -2.5230 -6.6894 O 0 5 0 0 0 0 5.1623 -4.4646 -7.7063 Cl 0 0 0 0 0 0 -2.8866 -2.4467 -0.4996 C 0 0 0 0 0 0 1.0796 1.9451 0.5003 H 0 0 0 0 0 0 -0.2832 2.0637 -0.6050 H 0 0 0 0 0 0 -0.5641 1.9215 1.1258 H 0 0 0 0 0 0 1.5668 -0.2737 1.7062 H 0 0 0 0 0 0 -0.0623 -0.2899 2.3303 H 0 0 0 0 0 0 0.8735 -2.5877 2.2874 H 0 0 0 0 0 0 -0.9620 -3.6976 1.0346 H 0 0 0 0 0 0 -1.5684 -2.3259 1.9260 H 0 0 0 0 0 0 -2.0599 -0.1136 0.7099 H 0 0 0 0 0 0 -1.7838 0.0240 -1.0056 H 0 0 0 0 0 0 -0.8789 -1.9894 -2.3212 H 0 0 0 0 0 0 -0.5493 -3.4944 -1.4992 H 0 0 0 0 0 0 2.4594 -2.2900 0.4209 H 0 0 0 0 0 0 1.4401 -3.6754 0.1247 H 0 0 0 0 0 0 0.6245 0.0565 -1.9235 H 0 0 0 0 0 0 1.9682 -0.0428 -0.8170 H 0 0 0 0 0 0 1.2543 -2.8572 -3.0083 H 0 0 0 0 0 0 2.2862 -4.5286 -3.8085 H 0 0 0 0 0 0 3.1774 -5.3918 -5.9468 H 0 0 0 0 0 0 5.0536 -1.2198 -4.0119 H 0 0 0 0 0 0 -2.9437 -3.5317 -0.5937 H 0 0 0 0 0 0 -3.5589 -2.1525 0.3072 H 0 0 0 0 0 0 -3.2753 -2.0156 -1.4227 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 11 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 10 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC01162826 > 2_R_11_7_3_1 > 6_S_8_7_5_25 > 37.7659 > 0.000102648 > 1 > 2_R_11_7_3_1 > 6_S_8_7_5_25 > 2_R_11_7_3_1 > 6_S_8_7_5_25 > ZINC01162826-481 $$$$ ZINC01171053 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.5847 5.4054 5.7632 C 0 0 0 0 0 0 -1.9192 3.9294 5.6263 C 0 0 0 0 0 0 -3.0494 3.5532 5.3210 O 0 0 0 0 0 0 -0.8607 3.1441 5.8697 O 0 0 0 0 0 0 -0.9658 1.7218 5.8062 C 0 0 1 0 0 0 -2.0141 1.4386 5.7019 H 0 0 0 0 0 0 -0.2519 1.2107 4.5591 C 0 0 0 0 0 0 -0.8378 1.4217 3.2944 C 0 0 0 0 0 0 -0.2130 0.9668 2.1172 C 0 0 0 0 0 0 1.0238 0.2840 2.2200 C 0 0 0 0 0 0 1.6142 0.0665 3.4794 C 0 0 0 0 0 0 0.9818 0.5282 4.6492 C 0 0 0 0 0 0 1.5575 0.3102 5.8433 N 0 0 0 0 0 0 1.1112 0.9021 7.0947 C 0 0 2 0 0 0 1.3618 0.1599 7.8539 H 0 0 0 0 0 0 -0.4418 1.0751 7.1285 C 0 0 0 0 0 0 -1.0839 -0.3250 7.2689 C 0 0 0 0 0 0 -0.9096 1.8877 8.3616 C 0 0 0 0 0 0 1.9100 2.1421 7.4916 C 0 0 0 0 0 0 2.2276 3.1415 6.5441 C 0 0 0 0 0 0 2.9614 4.2813 6.9266 C 0 0 0 0 0 0 3.3877 4.4280 8.2604 C 0 0 0 0 0 0 3.0806 3.4345 9.2084 C 0 0 0 0 0 0 2.3473 2.2961 8.8252 C 0 0 0 0 0 0 3.6894 3.6421 11.1219 Br 0 0 0 0 0 0 -0.8614 1.2229 0.9296 O 0 0 0 0 0 0 -0.2581 0.7746 -0.2751 C 0 0 0 0 0 0 -0.9292 5.7174 4.9509 H 0 0 0 0 0 0 -2.4944 6.0044 5.7279 H 0 0 0 0 0 0 -1.0807 5.5913 6.7113 H 0 0 0 0 0 0 -1.7818 1.9429 3.2254 H 0 0 0 0 0 0 1.5409 -0.0845 1.3478 H 0 0 0 0 0 0 2.5567 -0.4574 3.5378 H 0 0 0 0 0 0 2.4742 -0.1123 5.8564 H 0 0 0 0 0 0 -0.7559 -0.8275 8.1791 H 0 0 0 0 0 0 -2.1721 -0.2642 7.3039 H 0 0 0 0 0 0 -0.8253 -0.9735 6.4312 H 0 0 0 0 0 0 -0.5094 2.9019 8.3716 H 0 0 0 0 0 0 -1.9962 1.9762 8.3846 H 0 0 0 0 0 0 -0.5986 1.4118 9.2916 H 0 0 0 0 0 0 1.9007 3.0387 5.5193 H 0 0 0 0 0 0 3.1957 5.0421 6.1964 H 0 0 0 0 0 0 3.9502 5.2998 8.5599 H 0 0 0 0 0 0 2.1174 1.5443 9.5654 H 0 0 0 0 0 0 -0.1504 -0.3109 -0.2872 H 0 0 0 0 0 0 0.7176 1.2375 -0.4287 H 0 0 0 0 0 0 -0.8903 1.0519 -1.1185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 16 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 31 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01171053 > 5_S_4_16_7_6 > 14_S_13_16_19_15 > -6.25782 > 9.25838e-05 > 1 > 5_S_4_16_7_6 > 14_S_13_16_19_15 > 5_S_4_16_7_6 > 14_S_13_16_19_15 > ZINC01171053-482 $$$$ ZINC01187165 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.7957 3.7155 -2.6413 C 0 0 0 0 0 0 1.0014 4.3189 -1.2896 C 0 0 0 0 0 0 1.1231 5.6284 -0.9184 C 0 0 0 0 0 0 1.3061 5.6544 0.4905 C 0 0 0 0 0 0 1.2900 4.3703 0.9604 C 0 0 0 0 0 0 1.1037 3.5431 -0.1407 N 0 0 0 0 0 0 1.0268 2.1358 -0.1000 C 0 0 0 0 0 0 -0.2259 1.4982 -0.1411 C 0 0 0 0 0 0 -0.3000 0.0928 -0.0986 C 0 0 0 0 0 0 0.8716 -0.6980 -0.0144 C 0 0 0 0 0 0 2.1259 -0.0379 0.0260 C 0 0 0 0 0 0 2.2024 1.3681 -0.0164 C 0 0 0 0 0 0 0.7468 -2.2320 0.0293 C 0 0 0 0 0 0 0.0443 -2.7281 -1.2499 C 0 0 0 0 0 0 2.1135 -2.9448 0.1207 C 0 0 0 0 0 0 -0.0810 -2.6464 1.2617 C 0 0 0 0 0 0 1.4233 3.8192 2.3461 C 0 0 0 0 0 0 1.4809 6.8416 1.3439 C 0 0 0 0 0 0 0.9568 8.0836 1.2474 C 0 0 0 0 0 0 -0.0652 8.5780 0.3082 C 0 0 0 0 0 0 -0.6684 7.9513 -0.5564 O 0 0 0 0 0 0 -0.3278 9.8719 0.5077 N 0 0 0 0 0 0 0.3188 10.4594 1.4950 C 0 0 0 0 0 0 0.1693 11.6395 1.7961 O 0 0 0 0 0 0 1.4001 9.4037 2.3383 S 0 0 0 0 0 0 -0.1667 3.2068 -2.6969 H 0 0 0 0 0 0 0.8136 4.4820 -3.4160 H 0 0 0 0 0 0 1.5777 2.9907 -2.8685 H 0 0 0 0 0 0 1.0888 6.4696 -1.5950 H 0 0 0 0 0 0 -1.1269 2.0910 -0.2047 H 0 0 0 0 0 0 -1.2728 -0.3743 -0.1315 H 0 0 0 0 0 0 3.0525 -0.5861 0.0890 H 0 0 0 0 0 0 3.1624 1.8622 0.0132 H 0 0 0 0 0 0 0.5981 -2.4316 -2.1416 H 0 0 0 0 0 0 -0.0399 -3.8152 -1.2629 H 0 0 0 0 0 0 -0.9653 -2.3292 -1.3468 H 0 0 0 0 0 0 2.6565 -2.6618 1.0232 H 0 0 0 0 0 0 1.9936 -4.0284 0.1500 H 0 0 0 0 0 0 2.7442 -2.7195 -0.7402 H 0 0 0 0 0 0 -1.0940 -2.2454 1.2316 H 0 0 0 0 0 0 -0.1696 -3.7307 1.3366 H 0 0 0 0 0 0 0.3823 -2.2911 2.1830 H 0 0 0 0 0 0 2.3818 3.3156 2.4705 H 0 0 0 0 0 0 1.3569 4.6071 3.0956 H 0 0 0 0 0 0 0.6325 3.0990 2.5574 H 0 0 0 0 0 0 2.2107 6.7000 2.1266 H 0 0 0 0 0 0 -1.0010 10.3628 -0.0530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M END > ZINC01187165 > -19.0865 > 8.52375e-05 > 1 > ZINC01187165-483 $$$$ ZINC01200832 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.4792 6.2714 0.8219 C 0 0 0 0 0 0 -2.2634 5.4512 0.4420 C 0 0 0 0 0 0 -1.0417 6.0854 0.1596 C 0 0 0 0 0 0 0.0831 5.3177 -0.1866 C 0 0 0 0 0 0 0.0074 3.9011 -0.2701 C 0 0 0 0 0 0 -1.2176 3.2621 0.0531 C 0 0 0 0 0 0 -2.3437 4.0466 0.3971 C 0 0 0 0 0 0 -1.2849 1.7913 0.0623 C 0 0 0 0 0 0 -0.1492 1.0856 -0.0418 C 0 0 0 0 0 0 1.2410 1.6812 -0.2373 C 0 0 0 0 0 0 1.1476 3.1118 -0.6874 N 0 0 0 0 0 0 2.0863 3.6671 -1.5220 C 0 0 0 0 0 0 3.7109 3.8357 -1.1338 S 0 0 0 0 0 0 1.4391 4.0540 -2.6551 N 0 0 0 0 0 0 1.8552 4.6580 -3.7817 C 0 0 0 0 0 0 3.0138 4.9205 -4.0970 O 0 0 0 0 0 0 0.7374 4.9481 -4.7462 C 0 0 0 0 0 0 -0.5450 5.3404 -4.2875 C 0 0 0 0 0 0 -1.5751 5.6198 -5.2083 C 0 0 0 0 0 0 -1.3337 5.5216 -6.5911 C 0 0 0 0 0 0 -0.0589 5.1495 -7.0557 C 0 0 0 0 0 0 0.9732 4.8694 -6.1376 C 0 0 0 0 0 0 -2.3251 5.7898 -7.4716 F 0 0 0 0 0 0 1.9668 1.6034 1.1219 C 0 0 0 0 0 0 1.9512 0.7570 -1.2637 C 0 0 0 0 0 0 -2.6322 1.1042 0.2133 C 0 0 0 0 0 0 -3.5534 6.3530 1.9067 H 0 0 0 0 0 0 -3.4200 7.2778 0.4062 H 0 0 0 0 0 0 -4.3931 5.8078 0.4493 H 0 0 0 0 0 0 -0.9580 7.1617 0.2155 H 0 0 0 0 0 0 1.0090 5.8411 -0.3798 H 0 0 0 0 0 0 -3.2832 3.5774 0.6466 H 0 0 0 0 0 0 -0.2037 0.0063 -0.0097 H 0 0 0 0 0 0 0.4532 3.8601 -2.6410 H 0 0 0 0 0 0 -0.7529 5.4459 -3.2318 H 0 0 0 0 0 0 -2.5531 5.9178 -4.8595 H 0 0 0 0 0 0 0.1250 5.0841 -8.1182 H 0 0 0 0 0 0 1.9527 4.5926 -6.5040 H 0 0 0 0 0 0 1.9721 0.5853 1.5129 H 0 0 0 0 0 0 3.0072 1.9200 1.0555 H 0 0 0 0 0 0 1.4818 2.2353 1.8671 H 0 0 0 0 0 0 1.4890 0.8179 -2.2498 H 0 0 0 0 0 0 3.0118 0.9798 -1.3766 H 0 0 0 0 0 0 1.9060 -0.2878 -0.9533 H 0 0 0 0 0 0 -2.5341 0.0194 0.1618 H 0 0 0 0 0 0 -3.0829 1.3475 1.1758 H 0 0 0 0 0 0 -3.3109 1.4151 -0.5814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01200832 > 37.1622 > 8.53057e-05 > 1 > ZINC01200832-484 $$$$ ZINC01218812 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.6335 1.2851 3.8746 C 0 0 0 0 0 0 -1.0388 0.7064 2.7274 O 0 0 0 0 0 0 -1.5217 -0.4492 2.2330 C 0 0 0 0 0 0 -2.4550 -1.0460 2.7787 O 0 0 0 0 0 0 -0.8085 -0.9216 1.0318 C 0 0 0 0 0 0 -0.1555 -0.0849 0.0477 C 0 0 0 0 0 0 0.4647 -0.8151 -0.9328 C 0 0 0 0 0 0 0.2455 -2.5210 -0.7289 S 0 0 0 0 0 0 -0.6901 -2.2646 0.7157 C 0 0 0 0 0 0 -1.1763 -3.3939 1.3649 N 0 0 0 0 0 0 -0.1654 1.3784 0.0714 C 0 0 0 0 0 0 -1.3688 2.0881 -0.1189 C 0 0 0 0 0 0 -1.3735 3.4960 -0.0959 C 0 0 0 0 0 0 -0.1729 4.2100 0.1113 C 0 0 0 0 0 0 1.0319 3.4971 0.2907 C 0 0 0 0 0 0 1.0356 2.0889 0.2675 C 0 0 0 0 0 0 -0.1700 5.7327 0.1419 C 0 0 0 0 0 0 -1.0178 6.2866 1.3048 C 0 0 0 0 0 0 -0.9858 7.8239 1.3409 C 0 0 0 0 0 0 -1.4356 8.4223 -0.0019 C 0 0 0 0 0 0 -0.5913 7.8755 -1.1644 C 0 0 0 0 0 0 -0.6231 6.3383 -1.2019 C 0 0 0 0 0 0 -2.6859 1.5087 3.6950 H 0 0 0 0 0 0 -1.5602 0.6138 4.7311 H 0 0 0 0 0 0 -1.1252 2.2161 4.1250 H 0 0 0 0 0 0 1.0204 -0.4432 -1.7801 H 0 0 0 0 0 0 -1.0871 -4.3251 0.9845 H 0 0 0 0 0 0 -1.8406 -3.3160 2.1257 H 0 0 0 0 0 0 -2.2920 1.5507 -0.2803 H 0 0 0 0 0 0 -2.3044 4.0247 -0.2387 H 0 0 0 0 0 0 1.9610 4.0251 0.4492 H 0 0 0 0 0 0 1.9614 1.5509 0.4109 H 0 0 0 0 0 0 0.8595 6.0531 0.3105 H 0 0 0 0 0 0 -2.0510 5.9510 1.2107 H 0 0 0 0 0 0 -0.6506 5.8892 2.2519 H 0 0 0 0 0 0 0.0245 8.1636 1.5731 H 0 0 0 0 0 0 -1.6256 8.1901 2.1446 H 0 0 0 0 0 0 -1.3626 9.5101 0.0320 H 0 0 0 0 0 0 -2.4879 8.1902 -0.1725 H 0 0 0 0 0 0 0.4394 8.2178 -1.0614 H 0 0 0 0 0 0 -0.9555 8.2777 -2.1105 H 0 0 0 0 0 0 0.0196 5.9769 -2.0057 H 0 0 0 0 0 0 -1.6331 6.0060 -1.4437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC01218812 > 33.0599 > 9.47829e-05 > 1 > ZINC01218812-485 $$$$ ZINC01241058 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.9436 1.7707 1.8120 C 0 0 0 0 0 0 2.5023 1.7926 1.2974 C 0 0 0 0 0 0 1.6177 1.7463 2.4027 O 0 0 0 0 0 0 0.2885 1.7417 2.1896 C 0 0 0 0 0 0 -0.2158 1.7589 1.0646 O 0 0 0 0 0 0 -0.5176 1.7210 3.4433 C 0 0 0 0 0 0 -0.1711 1.0283 4.5713 C 0 0 0 0 0 0 -1.0098 1.0358 5.6999 N 0 0 0 0 0 0 -2.1530 1.6306 5.6577 C 0 0 0 0 0 0 -2.6602 2.3109 4.5709 N 0 0 0 0 0 0 -1.8293 2.5263 3.3873 C 0 0 1 0 0 0 -2.4059 2.0918 2.5769 H 0 0 0 0 0 0 -1.5966 4.0260 3.1652 C 0 0 0 0 0 0 -0.9977 4.7434 4.2219 C 0 0 0 0 0 0 -0.7628 6.1234 4.1263 C 0 0 0 0 0 0 -1.1244 6.8334 2.9590 C 0 0 0 0 0 0 -1.7187 6.1237 1.8864 C 0 0 0 0 0 0 -1.9536 4.7198 1.9735 C 0 0 0 0 0 0 -2.5338 4.0621 0.8584 C 0 0 0 0 0 0 -2.8833 4.7727 -0.3043 C 0 0 0 0 0 0 -2.6598 6.1564 -0.3776 C 0 0 0 0 0 0 -2.0785 6.8256 0.7126 C 0 0 0 0 0 0 -0.9233 8.1925 2.8108 O 0 0 0 0 0 0 -0.3096 8.9098 3.8716 C 0 0 0 0 0 0 -3.2301 1.6277 7.1035 S 0 0 0 0 0 0 1.0722 0.1647 4.7309 C 0 0 0 0 0 0 4.1411 2.6269 2.4573 H 0 0 0 0 0 0 4.1404 0.8645 2.3852 H 0 0 0 0 0 0 4.6515 1.8046 0.9839 H 0 0 0 0 0 0 2.3216 2.6984 0.7164 H 0 0 0 0 0 0 2.3227 0.9392 0.6419 H 0 0 0 0 0 0 -3.5287 2.8236 4.6002 H 0 0 0 0 0 0 -0.7112 4.2258 5.1267 H 0 0 0 0 0 0 -0.3028 6.6132 4.9701 H 0 0 0 0 0 0 -2.7121 3.0004 0.8414 H 0 0 0 0 0 0 -3.3179 4.2507 -1.1444 H 0 0 0 0 0 0 -2.9257 6.7039 -1.2701 H 0 0 0 0 0 0 -1.9064 7.8892 0.6369 H 0 0 0 0 0 0 -0.2197 9.9589 3.5902 H 0 0 0 0 0 0 -0.9077 8.8639 4.7827 H 0 0 0 0 0 0 0.6949 8.5372 4.0767 H 0 0 0 0 0 0 -2.4200 0.9081 7.8860 H 0 0 0 0 0 0 1.9595 0.7895 4.8351 H 0 0 0 0 0 0 1.0030 -0.4640 5.6193 H 0 0 0 0 0 0 1.2050 -0.4944 3.8727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01241058 > 11_S_10_6_13_12 > 22.8719 > 0.00010293 > 1 > 11_S_10_6_13_12 > 11_S_10_6_13_12 > ZINC01241058-486 $$$$ ZINC01259970 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -2.1290 1.3438 -1.5403 C 0 0 0 0 0 0 -0.6555 1.5783 -1.2702 C 0 0 0 0 0 0 0.0994 2.3259 -2.0910 C 0 0 0 0 0 0 -0.0726 0.9139 -0.0267 C 0 0 0 0 0 0 -0.7019 1.3993 1.2322 N 0 0 0 0 0 0 -0.2774 2.6364 1.6608 C 0 0 0 0 0 0 0.5969 3.2949 1.0899 O 0 0 0 0 0 0 -0.9367 3.1693 2.8909 C 0 0 0 0 0 0 -0.7486 4.4203 3.5655 C 0 0 0 0 0 0 -1.5354 4.5160 4.6834 C 0 0 0 0 0 0 -2.5294 3.1002 4.9242 S 0 0 0 0 0 0 -1.8580 2.3685 3.4941 C 0 0 0 0 0 0 -2.1873 1.1562 3.0176 N 0 0 0 0 0 0 -2.8764 0.6068 3.5116 H 0 0 0 0 0 0 -1.6471 0.6175 1.8920 C 0 0 0 0 0 0 -2.2021 -0.9013 1.4774 S 0 0 0 0 0 0 -1.5598 5.6668 5.5770 C 0 0 0 0 0 0 -2.1666 5.6359 6.8518 C 0 0 0 0 0 0 -2.1347 6.7726 7.6828 C 0 0 0 0 0 0 -1.4950 7.9479 7.2458 C 0 0 0 0 0 0 -0.8882 7.9877 5.9762 C 0 0 0 0 0 0 -0.9169 6.8510 5.1416 C 0 0 0 0 0 0 -0.2896 6.9114 3.7495 C 0 0 0 0 0 0 0.1847 5.5443 3.2012 C 0 0 0 0 0 0 -2.7409 1.7585 -0.7396 H 0 0 0 0 0 0 -2.4427 1.8082 -2.4755 H 0 0 0 0 0 0 -2.3342 0.2752 -1.6114 H 0 0 0 0 0 0 1.1487 2.4904 -1.8917 H 0 0 0 0 0 0 -0.3160 2.7896 -2.9736 H 0 0 0 0 0 0 -0.1220 -0.1643 -0.1691 H 0 0 0 0 0 0 1.0039 1.0963 0.0087 H 0 0 0 0 0 0 -2.6539 4.7403 7.2063 H 0 0 0 0 0 0 -2.5997 6.7412 8.6573 H 0 0 0 0 0 0 -1.4718 8.8199 7.8836 H 0 0 0 0 0 0 -0.4059 8.8955 5.6437 H 0 0 0 0 0 0 0.5301 7.6301 3.7270 H 0 0 0 0 0 0 -1.0613 7.3026 3.0857 H 0 0 0 0 0 0 1.1675 5.3241 3.6192 H 0 0 0 0 0 0 0.3269 5.6215 2.1234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 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 16 2 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 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC01259970 > 12.4438 > 7.12863e-05 > 1 > ZINC01259970-487 $$$$ ZINC01290978 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -9.3760 0.2323 4.0515 C 0 0 0 0 0 0 -8.1426 0.3224 3.1464 C 0 0 0 0 0 0 -6.8657 1.3930 3.8724 S 0 0 0 0 0 0 -5.5559 1.3412 2.6603 C 0 0 0 0 0 0 -4.4884 2.0645 2.9777 N 0 0 0 0 0 0 -1.6737 2.7596 1.8012 H 0 0 0 0 0 0 -3.4453 2.0936 2.1302 C 0 0 0 0 0 0 -2.3474 2.8291 2.4647 O 0 0 0 0 0 0 -3.4950 1.3646 0.9162 C 0 0 0 0 0 0 -2.5715 1.1878 -0.1919 C 0 0 0 0 0 0 -3.0900 0.3437 -1.1439 C 0 0 0 0 0 0 -4.6835 -0.2550 -0.7872 S 0 0 0 0 0 0 -4.7073 0.6350 0.7267 C 0 0 0 0 0 0 -5.7678 0.5977 1.5776 N 0 0 0 0 0 0 -1.2776 1.8529 -0.2017 C 0 0 0 0 0 0 -1.1937 3.2295 -0.4838 C 0 0 0 0 0 0 0.0534 3.8798 -0.4508 C 0 0 0 0 0 0 1.2252 3.1612 -0.1366 C 0 0 0 0 0 0 1.1432 1.7727 0.1384 C 0 0 0 0 0 0 -0.1104 1.1281 0.1035 C 0 0 0 0 0 0 2.3778 0.9584 0.4996 C 0 0 0 0 0 0 3.6985 1.6569 0.1482 C 0 0 0 0 0 0 3.6793 3.1254 0.5831 C 0 0 0 0 0 0 2.5576 3.8974 -0.1252 C 0 0 0 0 0 0 -9.1167 -0.1778 5.0278 H 0 0 0 0 0 0 -9.8196 1.2159 4.2086 H 0 0 0 0 0 0 -10.1374 -0.4110 3.6102 H 0 0 0 0 0 0 -8.4242 0.7170 2.1696 H 0 0 0 0 0 0 -7.7239 -0.6717 2.9859 H 0 0 0 0 0 0 -2.6125 0.0397 -2.0648 H 0 0 0 0 0 0 -2.0853 3.7919 -0.7238 H 0 0 0 0 0 0 0.1081 4.9366 -0.6703 H 0 0 0 0 0 0 -0.1794 0.0724 0.3252 H 0 0 0 0 0 0 2.3430 0.7668 1.5728 H 0 0 0 0 0 0 2.3325 -0.0143 0.0082 H 0 0 0 0 0 0 4.5352 1.1285 0.6062 H 0 0 0 0 0 0 3.8558 1.6101 -0.9303 H 0 0 0 0 0 0 3.5243 3.1725 1.6619 H 0 0 0 0 0 0 4.6416 3.5998 0.3878 H 0 0 0 0 0 0 2.4321 4.8758 0.3404 H 0 0 0 0 0 0 2.8413 4.0803 -1.1624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01290978 > -47.5881 > 9.69659e-05 > 1 > ZINC01290978-488 $$$$ ZINC01290978 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -9.5975 0.1493 3.7770 C 0 0 0 0 0 0 -8.2681 0.3122 3.0341 C 0 0 0 0 0 0 -7.1780 1.4875 3.8902 S 0 0 0 0 0 0 -5.6622 1.5540 2.8713 C 0 0 0 0 0 0 -4.6287 2.2957 3.1540 N 0 0 0 0 0 0 -6.5151 0.1544 1.5424 H 0 0 0 0 0 0 -3.4943 2.2911 2.3208 C 0 0 0 0 0 0 -2.4984 2.9618 2.5846 O 0 0 0 0 0 0 -3.5295 1.4281 1.0785 C 0 0 0 0 0 0 -2.5571 1.2304 0.0367 C 0 0 0 0 0 0 -2.9936 0.3175 -0.8957 C 0 0 0 0 0 0 -4.5885 -0.2978 -0.5478 S 0 0 0 0 0 0 -4.6547 0.6828 0.8810 C 0 0 0 0 0 0 -5.7183 0.7303 1.7556 N 0 0 0 0 0 0 -1.2664 1.9139 -0.0122 C 0 0 0 0 0 0 -1.1994 3.3086 -0.1992 C 0 0 0 0 0 0 0.0490 3.9551 -0.2632 C 0 0 0 0 0 0 1.2435 3.2148 -0.1468 C 0 0 0 0 0 0 1.1814 1.8096 0.0298 C 0 0 0 0 0 0 -0.0744 1.1703 0.0945 C 0 0 0 0 0 0 2.4419 0.9701 0.1806 C 0 0 0 0 0 0 3.7185 1.6927 -0.2713 C 0 0 0 0 0 0 3.7647 3.1234 0.2739 C 0 0 0 0 0 0 2.5743 3.9483 -0.2345 C 0 0 0 0 0 0 -9.4379 -0.2218 4.7900 H 0 0 0 0 0 0 -10.1255 1.1007 3.8498 H 0 0 0 0 0 0 -10.2504 -0.5560 3.2625 H 0 0 0 0 0 0 -8.4574 0.6703 2.0216 H 0 0 0 0 0 0 -7.7686 -0.6546 2.9634 H 0 0 0 0 0 0 -2.4666 -0.0171 -1.7768 H 0 0 0 0 0 0 -2.1083 3.8857 -0.2872 H 0 0 0 0 0 0 0.0851 5.0258 -0.4018 H 0 0 0 0 0 0 -0.1277 0.1010 0.2380 H 0 0 0 0 0 0 2.5309 0.6995 1.2335 H 0 0 0 0 0 0 2.3293 0.0369 -0.3726 H 0 0 0 0 0 0 4.5983 1.1302 0.0426 H 0 0 0 0 0 0 3.7459 1.7290 -1.3612 H 0 0 0 0 0 0 3.7375 3.0867 1.3639 H 0 0 0 0 0 0 4.7015 3.6114 0.0036 H 0 0 0 0 0 0 2.5117 4.8862 0.3188 H 0 0 0 0 0 0 2.7350 4.2133 -1.2802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01290978 > 0.620545 > 9.0988e-05 > 1 > ZINC01290978-489 $$$$ ZINC01290978 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -9.3760 0.2323 4.0515 C 0 0 0 0 0 0 -8.1426 0.3224 3.1464 C 0 0 0 0 0 0 -6.8657 1.3930 3.8724 S 0 0 0 0 0 0 -5.5559 1.3412 2.6603 C 0 0 0 0 0 0 -4.4884 2.0645 2.9777 N 0 0 0 0 0 0 -1.6737 2.7596 1.8012 H 0 0 0 0 0 0 -3.4453 2.0936 2.1302 C 0 0 0 0 0 0 -2.3474 2.8291 2.4647 O 0 0 0 0 0 0 -3.4950 1.3646 0.9162 C 0 0 0 0 0 0 -2.5715 1.1878 -0.1919 C 0 0 0 0 0 0 -3.0900 0.3437 -1.1439 C 0 0 0 0 0 0 -4.6835 -0.2550 -0.7872 S 0 0 0 0 0 0 -4.7073 0.6350 0.7267 C 0 0 0 0 0 0 -5.7678 0.5977 1.5776 N 0 0 0 0 0 0 -1.2776 1.8529 -0.2017 C 0 0 0 0 0 0 -1.1937 3.2295 -0.4838 C 0 0 0 0 0 0 0.0534 3.8798 -0.4508 C 0 0 0 0 0 0 1.2252 3.1612 -0.1366 C 0 0 0 0 0 0 1.1432 1.7727 0.1384 C 0 0 0 0 0 0 -0.1104 1.1281 0.1035 C 0 0 0 0 0 0 2.3778 0.9584 0.4996 C 0 0 0 0 0 0 3.6985 1.6569 0.1482 C 0 0 0 0 0 0 3.6793 3.1254 0.5831 C 0 0 0 0 0 0 2.5576 3.8974 -0.1252 C 0 0 0 0 0 0 -9.1167 -0.1778 5.0278 H 0 0 0 0 0 0 -9.8196 1.2159 4.2086 H 0 0 0 0 0 0 -10.1374 -0.4110 3.6102 H 0 0 0 0 0 0 -8.4242 0.7170 2.1696 H 0 0 0 0 0 0 -7.7239 -0.6717 2.9859 H 0 0 0 0 0 0 -2.6125 0.0397 -2.0648 H 0 0 0 0 0 0 -2.0853 3.7919 -0.7238 H 0 0 0 0 0 0 0.1081 4.9366 -0.6703 H 0 0 0 0 0 0 -0.1794 0.0724 0.3252 H 0 0 0 0 0 0 2.3430 0.7668 1.5728 H 0 0 0 0 0 0 2.3325 -0.0143 0.0082 H 0 0 0 0 0 0 4.5352 1.1285 0.6062 H 0 0 0 0 0 0 3.8558 1.6101 -0.9303 H 0 0 0 0 0 0 3.5243 3.1725 1.6619 H 0 0 0 0 0 0 4.6416 3.5998 0.3878 H 0 0 0 0 0 0 2.4321 4.8758 0.3404 H 0 0 0 0 0 0 2.8413 4.0803 -1.1624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01290978 > -47.5881 > 9.69659e-05 > 1 > ZINC01290978-490 $$$$ ZINC01291037 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.5627 -6.5761 0.4932 C 0 0 0 0 0 0 3.4205 -5.0772 0.3291 C 0 0 0 0 0 0 4.4913 -4.3137 -0.1777 C 0 0 0 0 0 0 4.3579 -2.9198 -0.3289 C 0 0 0 0 0 0 3.1524 -2.2756 0.0199 C 0 0 0 0 0 0 2.0859 -3.0426 0.5368 C 0 0 0 0 0 0 2.2179 -4.4363 0.6884 C 0 0 0 0 0 0 3.0658 -0.9382 -0.1162 N 0 0 0 0 0 0 2.1346 -0.0620 -0.5394 C 0 0 0 0 0 0 2.4447 1.3092 -0.7214 C 0 0 0 0 0 0 3.6482 2.1076 -0.5276 C 0 0 0 0 0 0 3.4290 3.4220 -0.8734 C 0 0 0 0 0 0 1.8158 3.7676 -1.4244 S 0 0 0 0 0 0 1.3501 2.0914 -1.2029 C 0 0 0 0 0 0 0.0946 1.6431 -1.4781 N 0 0 0 0 0 0 -0.0264 0.3398 -1.2489 C 0 0 0 0 0 0 0.8949 -0.5123 -0.8103 N 0 0 0 0 0 0 4.4564 4.5056 -0.8051 C 0 0 0 0 0 0 5.8896 3.9551 -0.6505 C 0 0 2 0 0 0 6.1921 3.5505 -1.6178 H 0 0 0 0 0 0 5.9233 2.7876 0.3585 C 0 0 0 0 0 0 4.9898 1.6280 -0.0401 C 0 0 0 0 0 0 6.8843 5.0617 -0.2699 C 0 0 0 0 0 0 3.9405 -6.8114 1.4884 H 0 0 0 0 0 0 2.6013 -7.0741 0.3637 H 0 0 0 0 0 0 4.2544 -6.9855 -0.2436 H 0 0 0 0 0 0 5.4193 -4.7927 -0.4537 H 0 0 0 0 0 0 5.1897 -2.3549 -0.7226 H 0 0 0 0 0 0 1.1588 -2.5668 0.8211 H 0 0 0 0 0 0 1.3899 -5.0068 1.0826 H 0 0 0 0 0 0 3.9621 -0.4828 -0.0821 H 0 0 0 0 0 0 -1.0000 -0.0839 -1.4472 H 0 0 0 0 0 0 4.2181 5.1493 0.0426 H 0 0 0 0 0 0 4.3941 5.1361 -1.6929 H 0 0 0 0 0 0 5.6136 3.1657 1.3342 H 0 0 0 0 0 0 6.9397 2.4135 0.4868 H 0 0 0 0 0 0 4.8770 0.9620 0.8161 H 0 0 0 0 0 0 5.4704 1.0435 -0.8258 H 0 0 0 0 0 0 7.9023 4.6748 -0.2161 H 0 0 0 0 0 0 6.8781 5.8655 -1.0069 H 0 0 0 0 0 0 6.6434 5.4982 0.7000 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 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01291037 > 19_S_18_21_23_20 > -33.3843 > 9.94654e-05 > 1 > 19_S_18_21_23_20 > 19_S_18_21_23_20 > ZINC01291037-491 $$$$ ZINC01291038 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 10.5079 -2.2169 1.3485 C 0 0 0 0 0 0 9.2124 -1.4558 1.1581 C 0 0 0 0 0 0 7.9750 -2.0954 1.3725 C 0 0 0 0 0 0 6.7710 -1.3876 1.1903 C 0 0 0 0 0 0 6.7909 -0.0367 0.7848 C 0 0 0 0 0 0 8.0326 0.6020 0.5769 C 0 0 0 0 0 0 9.2370 -0.1044 0.7587 C 0 0 0 0 0 0 5.6220 0.6173 0.6414 N 0 0 0 0 0 0 5.1033 1.5014 -0.2322 C 0 0 0 0 0 0 3.7346 1.8671 -0.1822 C 0 0 0 0 0 0 2.6219 1.5018 0.6849 C 0 0 0 0 0 0 1.4634 2.1343 0.2934 C 0 0 0 0 0 0 1.6378 3.1779 -1.0872 S 0 0 0 0 0 0 3.3449 2.7920 -1.1993 C 0 0 0 0 0 0 4.1497 3.3265 -2.1583 N 0 0 0 0 0 0 5.3985 2.8834 -2.0591 C 0 0 0 0 0 0 5.9048 2.0259 -1.1785 N 0 0 0 0 0 0 0.1353 1.9725 0.9599 C 0 0 0 0 0 0 0.0928 0.7579 1.9106 C 0 0 1 0 0 0 0.0383 -0.1405 1.2934 H 0 0 0 0 0 0 1.3933 0.6613 2.7361 C 0 0 0 0 0 0 2.6526 0.5537 1.8544 C 0 0 0 0 0 0 -1.1500 0.7867 2.8126 C 0 0 0 0 0 0 10.8116 -2.6818 0.4103 H 0 0 0 0 0 0 11.3062 -1.5502 1.6759 H 0 0 0 0 0 0 10.3946 -2.9992 2.0995 H 0 0 0 0 0 0 7.9427 -3.1317 1.6755 H 0 0 0 0 0 0 5.8344 -1.8982 1.3577 H 0 0 0 0 0 0 8.0697 1.6387 0.2759 H 0 0 0 0 0 0 10.1772 0.3993 0.5887 H 0 0 0 0 0 0 4.8817 0.2212 1.1955 H 0 0 0 0 0 0 6.0932 3.2680 -2.7915 H 0 0 0 0 0 0 -0.6513 1.8848 0.2094 H 0 0 0 0 0 0 -0.0791 2.8835 1.5202 H 0 0 0 0 0 0 1.4761 1.5557 3.3556 H 0 0 0 0 0 0 1.3546 -0.1828 3.4258 H 0 0 0 0 0 0 3.5298 0.7326 2.4771 H 0 0 0 0 0 0 2.7379 -0.4696 1.4860 H 0 0 0 0 0 0 -2.0646 0.8199 2.2197 H 0 0 0 0 0 0 -1.2003 -0.1021 3.4423 H 0 0 0 0 0 0 -1.1469 1.6583 3.4681 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 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01291038 > 19_R_18_21_23_20 > -33.3843 > 8.97337e-05 > 1 > 19_R_18_21_23_20 > 19_R_18_21_23_20 > ZINC01291038-492 $$$$ ZINC01291039 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.1865 1.1575 -0.8798 C 0 0 0 0 0 0 0.9945 1.7776 -0.1798 C 0 0 0 0 0 0 0.0912 0.9638 0.5333 C 0 0 0 0 0 0 -1.0168 1.5431 1.1799 C 0 0 0 0 0 0 -1.2266 2.9337 1.1134 C 0 0 0 0 0 0 -0.3334 3.7559 0.3930 C 0 0 0 0 0 0 0.7802 3.1703 -0.2463 C 0 0 0 0 0 0 -0.4932 5.0919 0.3275 N 0 0 0 0 0 0 -1.5249 5.9406 0.1564 C 0 0 0 0 0 0 -1.3096 7.3264 -0.0501 C 0 0 0 0 0 0 -0.1202 8.1658 -0.1137 C 0 0 0 0 0 0 -0.4555 9.4782 -0.3598 C 0 0 0 0 0 0 -2.1626 9.7738 -0.5146 S 0 0 0 0 0 0 -2.5103 8.0764 -0.2432 C 0 0 0 0 0 0 -3.7803 7.5864 -0.2363 N 0 0 0 0 0 0 -3.8030 6.2746 -0.0252 C 0 0 0 0 0 0 -2.7784 5.4491 0.1638 N 0 0 0 0 0 0 0.5245 10.5986 -0.4964 C 0 0 0 0 0 0 1.9716 10.1002 -0.6924 C 0 0 2 0 0 0 2.0554 9.7291 -1.7152 H 0 0 0 0 0 0 2.2749 8.9128 0.2458 C 0 0 0 0 0 0 1.3124 7.7274 0.0376 C 0 0 0 0 0 0 2.9911 11.2354 -0.5173 C 0 0 0 0 0 0 1.9364 0.9295 -1.9162 H 0 0 0 0 0 0 3.0390 1.8373 -0.8728 H 0 0 0 0 0 0 2.4908 0.2328 -0.3887 H 0 0 0 0 0 0 0.2422 -0.1049 0.5878 H 0 0 0 0 0 0 -1.7094 0.9224 1.7287 H 0 0 0 0 0 0 -2.0787 3.3641 1.6188 H 0 0 0 0 0 0 1.4740 3.7852 -0.8005 H 0 0 0 0 0 0 0.3716 5.5810 0.1703 H 0 0 0 0 0 0 -4.7819 5.8184 -0.0075 H 0 0 0 0 0 0 0.2387 11.2460 -1.3264 H 0 0 0 0 0 0 0.4678 11.2136 0.4027 H 0 0 0 0 0 0 2.1869 9.2570 1.2776 H 0 0 0 0 0 0 3.3050 8.5751 0.1256 H 0 0 0 0 0 0 1.4218 7.0388 0.8763 H 0 0 0 0 0 0 1.6172 7.1790 -0.8548 H 0 0 0 0 0 0 4.0060 10.8867 -0.7109 H 0 0 0 0 0 0 2.7891 12.0545 -1.2083 H 0 0 0 0 0 0 2.9668 11.6407 0.4948 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 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01291039 > 19_S_18_21_23_20 > -30.8325 > 6.94601e-05 > 1 > 19_S_18_21_23_20 > 19_S_18_21_23_20 > ZINC01291039-493 $$$$ ZINC01291040 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.3352 1.4255 1.7445 C 0 0 0 0 0 0 1.1118 1.9028 0.9889 C 0 0 0 0 0 0 0.2046 0.9684 0.4497 C 0 0 0 0 0 0 -0.9296 1.4156 -0.2540 C 0 0 0 0 0 0 -1.1602 2.7945 -0.4201 C 0 0 0 0 0 0 -0.2606 3.7382 0.1212 C 0 0 0 0 0 0 0.8790 3.2836 0.8187 C 0 0 0 0 0 0 -0.4389 5.0636 -0.0405 N 0 0 0 0 0 0 -1.4784 5.9184 0.0116 C 0 0 0 0 0 0 -1.2787 7.3212 -0.0307 C 0 0 0 0 0 0 -0.1010 8.1712 -0.1479 C 0 0 0 0 0 0 -0.4494 9.5028 -0.1225 C 0 0 0 0 0 0 -2.1561 9.8031 0.0289 S 0 0 0 0 0 0 -2.4851 8.0809 0.0651 C 0 0 0 0 0 0 -3.7471 7.5840 0.1802 N 0 0 0 0 0 0 -3.7556 6.2553 0.1995 C 0 0 0 0 0 0 -2.7240 5.4201 0.1260 N 0 0 0 0 0 0 0.5167 10.6400 -0.2103 C 0 0 0 0 0 0 1.9760 10.1980 0.0264 C 0 0 1 0 0 0 2.0932 10.0104 1.0951 H 0 0 0 0 0 0 2.2719 8.8693 -0.7011 C 0 0 0 0 0 0 1.3336 7.7280 -0.2632 C 0 0 0 0 0 0 2.9730 11.2962 -0.3719 C 0 0 0 0 0 0 3.1860 1.3411 1.0682 H 0 0 0 0 0 0 2.5960 2.1221 2.5417 H 0 0 0 0 0 0 2.1584 0.4494 2.1974 H 0 0 0 0 0 0 0.3732 -0.0921 0.5716 H 0 0 0 0 0 0 -1.6258 0.7020 -0.6689 H 0 0 0 0 0 0 -2.0323 3.1221 -0.9669 H 0 0 0 0 0 0 1.5796 3.9923 1.2351 H 0 0 0 0 0 0 0.4223 5.5815 0.0043 H 0 0 0 0 0 0 -4.7275 5.7928 0.2896 H 0 0 0 0 0 0 0.2437 11.4183 0.5035 H 0 0 0 0 0 0 0.4263 11.0895 -1.1999 H 0 0 0 0 0 0 3.3099 8.5682 -0.5546 H 0 0 0 0 0 0 2.1507 9.0289 -1.7738 H 0 0 0 0 0 0 1.6707 7.3456 0.7012 H 0 0 0 0 0 0 1.4306 6.9058 -0.9732 H 0 0 0 0 0 0 2.9151 11.5200 -1.4377 H 0 0 0 0 0 0 2.7774 12.2204 0.1729 H 0 0 0 0 0 0 3.9980 10.9968 -0.1509 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 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01291040 > 19_R_18_21_23_20 > -30.834 > 0.000101259 > 1 > 19_R_18_21_23_20 > 19_R_18_21_23_20 > ZINC01291040-494 $$$$ ZINC01308306 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.7396 0.9114 0.9225 C 0 0 0 0 0 0 0.0259 -0.0305 0.1333 O 0 0 0 0 0 0 0.6668 -0.6067 -0.9388 C 0 0 0 0 0 0 2.0075 -0.3351 -1.3094 C 0 0 0 0 0 0 2.5818 -0.9744 -2.4258 C 0 0 0 0 0 0 1.8215 -1.8942 -3.1765 C 0 0 0 0 0 0 0.4860 -2.1679 -2.8187 C 0 0 0 0 0 0 -0.0814 -1.5243 -1.7030 C 0 0 0 0 0 0 2.4022 -2.5404 -4.3325 N 0 0 0 0 0 0 2.5931 -3.8712 -4.4215 C 0 0 0 0 0 0 3.1850 -4.1904 -5.5833 N 0 3 0 0 0 0 3.5695 -5.5454 -5.9934 C 0 0 0 0 0 0 3.6695 -6.4433 -4.7563 C 0 0 0 0 0 0 2.4106 -6.3172 -3.8898 C 0 0 0 0 0 0 2.2441 -4.8844 -3.3544 C 0 0 0 0 0 0 3.4440 -3.0027 -6.3969 C 0 0 0 0 0 0 2.9360 -1.8356 -5.5221 C 0 0 1 0 0 0 1.8946 -1.0152 -6.2961 C 0 0 0 0 0 0 0.5200 -1.3568 -6.2610 C 0 0 0 0 0 0 -0.4272 -0.6054 -6.9843 C 0 0 0 0 0 0 -0.0148 0.4881 -7.7662 C 0 0 0 0 0 0 1.3490 0.8238 -7.8311 C 0 0 0 0 0 0 2.2983 0.0749 -7.1076 C 0 0 0 0 0 0 -1.1749 1.4033 -8.6517 Cl 0 0 0 0 0 0 4.0760 -1.0523 -5.2357 O 0 0 0 0 0 0 1.6151 0.4591 1.3902 H 0 0 0 0 0 0 1.0496 1.7745 0.3319 H 0 0 0 0 0 0 0.0924 1.2754 1.7207 H 0 0 0 0 0 0 2.6154 0.3600 -0.7490 H 0 0 0 0 0 0 3.6091 -0.7599 -2.6836 H 0 0 0 0 0 0 -0.1178 -2.8563 -3.3913 H 0 0 0 0 0 0 -1.1062 -1.7283 -1.4247 H 0 0 0 0 0 0 2.8149 -5.9329 -6.6796 H 0 0 0 0 0 0 4.5171 -5.5256 -6.5341 H 0 0 0 0 0 0 4.5586 -6.1915 -4.1756 H 0 0 0 0 0 0 3.7945 -7.4808 -5.0706 H 0 0 0 0 0 0 2.4505 -7.0215 -3.0569 H 0 0 0 0 0 0 1.5351 -6.5945 -4.4792 H 0 0 0 0 0 0 2.9056 -4.7286 -2.5003 H 0 0 0 0 0 0 1.2237 -4.7482 -2.9976 H 0 0 0 0 0 0 2.8959 -3.0778 -7.3371 H 0 0 0 0 0 0 4.5070 -2.9263 -6.6314 H 0 0 0 0 0 0 0.1637 -2.1997 -5.6891 H 0 0 0 0 0 0 -1.4760 -0.8659 -6.9482 H 0 0 0 0 0 0 1.6636 1.6566 -8.4451 H 0 0 0 0 0 0 3.3393 0.3507 -7.2038 H 0 0 0 0 0 0 3.8276 -0.1386 -5.2859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 11 1 M END > ZINC01308306 > 17_S_25_9_16_18 > 68.1289 > 8.031e-05 > 1 > 17_S_25_9_16_18 > 17_S_25_9_16_18 > ZINC01308306-495 $$$$ ZINC01308307 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.0777 -7.1906 -2.3746 C 0 0 0 0 0 0 4.4486 -6.0990 -1.5438 O 0 0 0 0 0 0 3.5054 -5.1375 -1.2649 C 0 0 0 0 0 0 3.9105 -4.0801 -0.4263 C 0 0 0 0 0 0 3.0184 -3.0468 -0.0837 C 0 0 0 0 0 0 1.7015 -3.0671 -0.5862 C 0 0 0 0 0 0 1.2795 -4.1203 -1.4234 C 0 0 0 0 0 0 2.1787 -5.1503 -1.7632 C 0 0 0 0 0 0 0.7817 -2.0115 -0.2217 N 0 0 0 0 0 0 1.0060 -0.7110 -0.4921 C 0 0 0 0 0 0 -0.0087 0.0509 -0.0544 N 0 3 0 0 0 0 -0.1132 1.5049 -0.2251 C 0 0 0 0 0 0 1.2684 2.0904 -0.5377 C 0 0 0 0 0 0 1.9635 1.2915 -1.6476 C 0 0 0 0 0 0 2.2205 -0.1566 -1.1997 C 0 0 0 0 0 0 -1.0575 -0.7603 0.5631 C 0 0 0 0 0 0 -0.5400 -2.2089 0.4204 C 0 0 2 0 0 0 -0.4893 -2.8849 1.7977 C 0 0 0 0 0 0 0.6769 -2.8347 2.6010 C 0 0 0 0 0 0 0.7049 -3.4494 3.8684 C 0 0 0 0 0 0 -0.4350 -4.1097 4.3599 C 0 0 0 0 0 0 -1.6075 -4.1470 3.5848 C 0 0 0 0 0 0 -1.6378 -3.5343 2.3163 C 0 0 0 0 0 0 -0.3985 -4.8579 5.9112 Cl 0 0 0 0 0 0 -1.4706 -2.8621 -0.4174 O 0 0 0 0 0 0 3.2633 -7.7685 -1.9356 H 0 0 0 0 0 0 3.7871 -6.8539 -3.3707 H 0 0 0 0 0 0 4.9301 -7.8603 -2.4903 H 0 0 0 0 0 0 4.9209 -4.0717 -0.0411 H 0 0 0 0 0 0 3.3557 -2.2581 0.5722 H 0 0 0 0 0 0 0.2775 -4.1456 -1.8265 H 0 0 0 0 0 0 1.8298 -5.9409 -2.4113 H 0 0 0 0 0 0 -0.8004 1.7098 -1.0475 H 0 0 0 0 0 0 -0.5363 1.9651 0.6692 H 0 0 0 0 0 0 1.1571 3.1293 -0.8526 H 0 0 0 0 0 0 1.8852 2.1100 0.3623 H 0 0 0 0 0 0 2.9057 1.7670 -1.9258 H 0 0 0 0 0 0 1.3433 1.2962 -2.5456 H 0 0 0 0 0 0 3.0698 -0.1777 -0.5155 H 0 0 0 0 0 0 2.4801 -0.7769 -2.0595 H 0 0 0 0 0 0 -1.1746 -0.4697 1.6081 H 0 0 0 0 0 0 -2.0113 -0.5976 0.0588 H 0 0 0 0 0 0 1.5681 -2.3235 2.2710 H 0 0 0 0 0 0 1.5999 -3.4145 4.4741 H 0 0 0 0 0 0 -2.4863 -4.6439 3.9724 H 0 0 0 0 0 0 -2.5653 -3.5646 1.7613 H 0 0 0 0 0 0 -1.6315 -3.7269 -0.0630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 11 1 M END > ZINC01308307 > 17_R_25_9_16_18 > 67.633 > 7.25407e-05 > 1 > 17_R_25_9_16_18 > 17_R_25_9_16_18 > ZINC01308307-496 $$$$ ZINC01384401 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.8984 7.9448 -0.7553 C 0 0 0 0 0 0 2.2066 6.7916 -0.2622 S 0 0 0 0 0 0 1.4022 5.2431 -0.0444 C 0 0 0 0 0 0 0.0656 5.1274 -0.2439 N 0 0 0 0 0 0 -0.1230 3.8369 0.0186 C 0 0 0 0 0 0 -1.2489 3.1095 -0.0047 N 0 0 0 0 0 0 -1.1546 1.8192 0.3051 C 0 0 0 0 0 0 0.0713 1.1947 0.6600 C 0 0 0 0 0 0 1.2243 1.9461 0.6843 C 0 0 0 0 0 0 1.1161 3.2589 0.3620 N 0 0 0 0 0 0 2.1052 4.1846 0.3181 N 0 0 0 0 0 0 -2.4208 1.0554 0.2567 C 0 0 0 0 0 0 -2.4361 -0.2986 -0.1494 C 0 0 0 0 0 0 -3.6362 -1.0355 -0.1842 C 0 0 0 0 0 0 -4.8545 -0.4309 0.1892 C 0 0 0 0 0 0 -4.8532 0.9191 0.5943 C 0 0 0 0 0 0 -3.6496 1.6501 0.6263 C 0 0 0 0 0 0 -6.1587 -1.2170 0.1532 C 0 0 0 0 0 0 -6.1386 -2.4133 1.1261 C 0 0 0 0 0 0 -7.4703 -3.1823 1.0984 C 0 0 0 0 0 0 -7.8211 -3.6383 -0.3272 C 0 0 0 0 0 0 -7.8454 -2.4487 -1.3007 C 0 0 0 0 0 0 -6.5140 -1.6791 -1.2743 C 0 0 0 0 0 0 0.4279 7.6073 -1.6789 H 0 0 0 0 0 0 0.1339 8.0003 0.0197 H 0 0 0 0 0 0 1.3095 8.9409 -0.9146 H 0 0 0 0 0 0 0.1013 0.1422 0.9250 H 0 0 0 0 0 0 2.2101 1.5750 0.9436 H 0 0 0 0 0 0 -1.5191 -0.7803 -0.4530 H 0 0 0 0 0 0 -3.6173 -2.0673 -0.5036 H 0 0 0 0 0 0 -5.7742 1.4056 0.8814 H 0 0 0 0 0 0 -3.6678 2.6847 0.9381 H 0 0 0 0 0 0 -6.9529 -0.5450 0.4828 H 0 0 0 0 0 0 -5.3259 -3.0937 0.8702 H 0 0 0 0 0 0 -5.9383 -2.0625 2.1393 H 0 0 0 0 0 0 -8.2678 -2.5469 1.4862 H 0 0 0 0 0 0 -7.4149 -4.0456 1.7625 H 0 0 0 0 0 0 -8.7890 -4.1413 -0.3298 H 0 0 0 0 0 0 -7.0913 -4.3748 -0.6666 H 0 0 0 0 0 0 -8.6622 -1.7757 -1.0363 H 0 0 0 0 0 0 -8.0518 -2.7995 -2.3125 H 0 0 0 0 0 0 -6.5761 -0.8154 -1.9378 H 0 0 0 0 0 0 -5.7234 -2.3157 -1.6724 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 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 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 23 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC01384401 > -25.4461 > 9.7873e-05 > 1 > ZINC01384401-497 $$$$ ZINC01385015 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.4040 -1.6594 4.6290 C 0 0 0 0 0 0 -0.5306 -1.9095 3.2420 O 0 0 0 0 0 0 -1.1449 -3.0235 2.8302 C 0 0 0 0 0 0 -1.5698 -3.8987 3.5876 O 0 0 0 0 0 0 -1.2208 -3.1376 1.3512 C 0 0 0 0 0 0 -1.4487 -4.3445 0.7455 C 0 0 0 0 0 0 -1.4319 -4.1709 -0.5980 N 0 0 0 0 0 0 -1.2068 -2.8455 -0.9098 C 0 0 0 0 0 0 -1.0828 -2.1715 0.2906 C 0 0 0 0 0 0 -0.8771 -0.7002 0.3703 C 0 0 0 0 0 0 -1.3383 -0.0117 1.2811 O 0 0 0 0 0 0 -0.1441 -0.2086 -0.6421 O 0 0 0 0 0 0 0.1108 1.1824 -0.6998 C 0 0 0 0 0 0 -1.1896 -2.4273 -2.3077 C 0 0 0 0 0 0 -0.1755 -2.8785 -3.1790 C 0 0 0 0 0 0 -0.1568 -2.4685 -4.5266 C 0 0 0 0 0 0 -1.1542 -1.6002 -5.0108 C 0 0 0 0 0 0 -2.1676 -1.1440 -4.1468 C 0 0 0 0 0 0 -2.1848 -1.5581 -2.8015 C 0 0 0 0 0 0 -3.3868 -0.0761 -4.7364 Cl 0 0 0 0 0 0 -1.6625 -5.3563 -1.3798 C 0 0 0 0 0 0 -1.9114 -6.4429 -0.3039 C 0 0 0 0 0 0 -1.6958 -5.7693 1.0739 C 0 0 0 0 0 0 0.1073 -0.7104 4.7888 H 0 0 0 0 0 0 -1.3844 -1.6030 5.1036 H 0 0 0 0 0 0 0.1743 -2.4463 5.1148 H 0 0 0 0 0 0 0.7130 1.4130 -1.5783 H 0 0 0 0 0 0 -0.8214 1.7448 -0.7675 H 0 0 0 0 0 0 0.6550 1.5147 0.1852 H 0 0 0 0 0 0 0.5966 -3.5361 -2.8057 H 0 0 0 0 0 0 0.6246 -2.8158 -5.1867 H 0 0 0 0 0 0 -1.1428 -1.2807 -6.0425 H 0 0 0 0 0 0 -2.9647 -1.2048 -2.1429 H 0 0 0 0 0 0 -2.5229 -5.2065 -2.0328 H 0 0 0 0 0 0 -0.7802 -5.5701 -1.9833 H 0 0 0 0 0 0 -2.9338 -6.8138 -0.3814 H 0 0 0 0 0 0 -1.2452 -7.2955 -0.4365 H 0 0 0 0 0 0 -2.5704 -5.8760 1.7169 H 0 0 0 0 0 0 -0.8382 -6.1939 1.5967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01385015 > 10.9976 > 0.000108583 > 1 > ZINC01385015-498 $$$$ ZINC01385392 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.4534 7.3857 1.9985 C 0 0 0 0 0 0 -2.2565 6.3545 1.2012 C 0 0 0 0 0 0 -1.4693 5.1896 1.0286 O 0 0 0 0 0 0 -1.9523 4.1509 0.3238 C 0 0 0 0 0 0 -3.0902 4.1595 -0.1492 O 0 0 0 0 0 0 -1.0257 3.0218 0.2154 C 0 0 0 0 0 0 -1.3255 1.6448 0.0015 C 0 0 0 0 0 0 -0.1588 0.9390 -0.0868 C 0 0 0 0 0 0 0.8911 1.8316 0.0756 N 0 0 0 0 0 0 0.3545 3.1353 0.2597 C 0 0 0 0 0 0 1.1876 4.1860 0.4166 N 0 0 0 0 0 0 2.5054 4.0178 0.4198 C 0 0 0 0 0 0 3.0622 2.7273 0.2491 C 0 0 0 0 0 0 2.2403 1.6414 0.0756 C 0 0 0 0 0 0 2.7829 0.2380 -0.1190 C 0 0 0 0 0 0 3.4091 5.2155 0.6063 C 0 0 0 0 0 0 -2.6728 1.0816 -0.1010 C 0 0 0 0 0 0 -3.6168 1.2703 0.9308 C 0 0 0 0 0 0 -4.9047 0.7082 0.8281 C 0 0 0 0 0 0 -5.2521 -0.0527 -0.3043 C 0 0 0 0 0 0 -4.3111 -0.2528 -1.3322 C 0 0 0 0 0 0 -3.0237 0.3106 -1.2285 C 0 0 0 0 0 0 -6.8273 -0.7439 -0.4302 Cl 0 0 0 0 0 0 -0.5327 7.6485 1.4770 H 0 0 0 0 0 0 -2.0300 8.2987 2.1455 H 0 0 0 0 0 0 -1.1833 6.9957 2.9800 H 0 0 0 0 0 0 -2.5320 6.7627 0.2277 H 0 0 0 0 0 0 -3.1789 6.1034 1.7269 H 0 0 0 0 0 0 0.0302 -0.1114 -0.2398 H 0 0 0 0 0 0 4.1403 2.5999 0.2522 H 0 0 0 0 0 0 2.4643 -0.1610 -1.0825 H 0 0 0 0 0 0 3.8724 0.2260 -0.0912 H 0 0 0 0 0 0 2.4169 -0.4222 0.6678 H 0 0 0 0 0 0 4.0388 5.3549 -0.2722 H 0 0 0 0 0 0 2.8249 6.1244 0.7551 H 0 0 0 0 0 0 4.0493 5.0758 1.4770 H 0 0 0 0 0 0 -3.3531 1.8550 1.7996 H 0 0 0 0 0 0 -5.6267 0.8624 1.6160 H 0 0 0 0 0 0 -4.5791 -0.8363 -2.2004 H 0 0 0 0 0 0 -2.3043 0.1601 -2.0198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 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 29 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 31 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 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC01385392 > -9.15047 > 5.16958e-05 > 1 > ZINC01385392-499 $$$$ ZINC01385407 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.0614 0.1171 -4.5970 C 0 0 0 0 0 0 -3.4615 0.0028 -3.1432 C 0 0 0 0 0 0 -4.7007 -0.5870 -2.7941 C 0 0 0 0 0 0 -5.0688 -0.6911 -1.4751 C 0 0 0 0 0 0 -4.2231 -0.2165 -0.5187 N 0 0 0 0 0 0 -4.3221 -0.1861 0.8649 C 0 0 0 0 0 0 -3.1853 0.3954 1.3554 C 0 0 0 0 0 0 -2.3415 0.7632 0.2658 C 0 0 0 0 0 0 -2.9880 0.3737 -0.8946 C 0 0 0 0 0 0 -2.6424 0.4565 -2.1985 N 0 0 0 0 0 0 -1.0334 1.4940 0.2862 C 0 0 0 0 0 0 -0.6885 2.2049 1.2276 O 0 0 0 0 0 0 -0.2256 1.2782 -0.7577 N 0 0 0 0 0 0 1.1018 1.8568 -0.8982 C 0 0 0 0 0 0 -2.8812 0.6101 2.7718 C 0 0 0 0 0 0 -1.6656 0.1607 3.3304 C 0 0 0 0 0 0 -1.3956 0.3553 4.6995 C 0 0 0 0 0 0 -2.3448 0.9932 5.5201 C 0 0 0 0 0 0 -3.5638 1.4349 4.9715 C 0 0 0 0 0 0 -3.8316 1.2407 3.6018 C 0 0 0 0 0 0 -2.0180 1.2287 7.1972 Cl 0 0 0 0 0 0 -6.3836 -1.3149 -1.0462 C 0 0 0 0 0 0 -3.8264 0.6516 -5.1601 H 0 0 0 0 0 0 -2.1211 0.6592 -4.7028 H 0 0 0 0 0 0 -2.9356 -0.8735 -5.0337 H 0 0 0 0 0 0 -5.3611 -0.9563 -3.5729 H 0 0 0 0 0 0 -5.1877 -0.5911 1.3640 H 0 0 0 0 0 0 -0.6123 0.7459 -1.5280 H 0 0 0 0 0 0 1.0469 2.9464 -0.8985 H 0 0 0 0 0 0 1.7452 1.5471 -0.0733 H 0 0 0 0 0 0 1.5594 1.5344 -1.8331 H 0 0 0 0 0 0 -0.9330 -0.3238 2.7024 H 0 0 0 0 0 0 -0.4590 0.0194 5.1187 H 0 0 0 0 0 0 -4.2906 1.9253 5.6018 H 0 0 0 0 0 0 -4.7649 1.5853 3.1820 H 0 0 0 0 0 0 -6.9842 -0.5909 -0.4950 H 0 0 0 0 0 0 -6.9632 -1.6509 -1.9059 H 0 0 0 0 0 0 -6.2022 -2.1761 -0.4025 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 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC01385407 > -15.495 > 0.000135799 > 1 > ZINC01385407-500 $$$$ ZINC01386905 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.4300 0.8615 -0.7937 C 0 0 0 0 0 0 3.5304 1.7393 0.0996 C 0 0 0 0 0 0 3.4153 3.1487 -0.5282 C 0 0 0 0 0 0 4.1742 1.8603 1.4955 C 0 0 0 0 0 0 2.1566 1.0428 0.2500 C 0 0 0 0 0 0 2.0834 -0.0873 0.7347 O 0 0 0 0 0 0 1.0595 1.6886 -0.1543 N 0 0 0 0 0 0 -0.1929 1.0799 -0.0313 N 0 0 0 0 0 0 -1.2859 1.7215 -0.4538 C 0 0 0 0 0 0 -1.2197 2.8541 -0.9336 O 0 0 0 0 0 0 -2.5906 1.0470 -0.2910 C 0 0 0 0 0 0 -3.8574 1.6063 -0.4289 C 0 0 0 0 0 0 -4.7801 0.5499 -0.1868 C 0 0 0 0 0 0 -6.1871 0.4839 -0.1771 C 0 0 0 0 0 0 -7.1306 1.4928 -0.4125 C 0 0 0 0 0 0 -8.4813 1.0753 -0.3216 C 0 0 0 0 0 0 -8.8279 -0.2729 -0.0132 C 0 0 0 0 0 0 -7.8445 -1.2708 0.2195 C 0 0 0 0 0 0 -6.4950 -0.8725 0.1330 C 0 0 0 0 0 0 -5.3618 -1.5675 0.2960 N 0 0 0 0 0 0 -4.2965 -0.6746 0.0947 C 0 0 0 0 0 0 -2.5799 -0.7023 0.1022 S 0 0 0 0 0 0 -5.3985 -2.9798 0.6182 C 0 0 0 0 0 0 4.0037 0.7386 -1.7903 H 0 0 0 0 0 0 5.4222 1.2974 -0.9120 H 0 0 0 0 0 0 4.5624 -0.1365 -0.3723 H 0 0 0 0 0 0 2.8030 3.8155 0.0808 H 0 0 0 0 0 0 4.3963 3.6155 -0.6223 H 0 0 0 0 0 0 2.9828 3.1130 -1.5293 H 0 0 0 0 0 0 4.3013 0.8832 1.9649 H 0 0 0 0 0 0 5.1593 2.3244 1.4420 H 0 0 0 0 0 0 3.5617 2.4647 2.1660 H 0 0 0 0 0 0 0.9920 2.6109 -0.5658 H 0 0 0 0 0 0 -0.1245 0.1603 0.3871 H 0 0 0 0 0 0 -4.1616 2.6146 -0.6667 H 0 0 0 0 0 0 -6.8495 2.5092 -0.6451 H 0 0 0 0 0 0 -9.2673 1.7969 -0.4904 H 0 0 0 0 0 0 -9.8719 -0.5443 0.0452 H 0 0 0 0 0 0 -8.1269 -2.2867 0.4516 H 0 0 0 0 0 0 -5.9176 -3.1321 1.5649 H 0 0 0 0 0 0 -5.9115 -3.5286 -0.1721 H 0 0 0 0 0 0 -4.3816 -3.3619 0.7089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 21 2 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 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC01386905 > 44.6299 > 9.76085e-05 > 1 > ZINC01386905-501 $$$$ ZINC01389124 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.6176 0.3142 -0.6672 C 0 0 0 0 0 0 -0.5625 1.7546 -0.1892 C 0 0 0 0 0 0 0.6840 2.4007 -0.0749 C 0 0 0 0 0 0 0.7780 3.7335 0.3761 C 0 0 0 0 0 0 -0.4037 4.4495 0.7073 C 0 0 0 0 0 0 -1.6479 3.7944 0.5832 C 0 0 0 0 0 0 -1.7401 2.4578 0.1451 C 0 0 0 0 0 0 -3.1034 1.7976 0.0356 C 0 0 0 0 0 0 -0.4610 5.7457 1.0947 N 0 0 0 0 0 0 0.5187 6.6670 1.4610 C 0 0 0 0 0 0 1.8323 6.4133 1.7124 C 0 0 0 0 0 0 2.5090 5.0517 1.5724 C 0 0 2 0 0 0 3.5454 5.2426 1.2906 H 0 0 0 0 0 0 2.0088 4.2621 0.4611 N 0 0 0 0 0 0 2.5554 4.2482 2.8688 C 0 0 0 0 0 0 1.4163 4.1110 3.6938 C 0 0 0 0 0 0 1.4810 3.3514 4.8783 C 0 0 0 0 0 0 2.6856 2.7205 5.2439 C 0 0 0 0 0 0 3.8222 2.8488 4.4242 C 0 0 0 0 0 0 3.7568 3.6087 3.2416 C 0 0 0 0 0 0 5.5470 1.9363 4.9428 Br 0 0 0 0 0 0 2.7390 7.5245 2.1341 C 0 0 0 0 0 0 3.9553 7.3992 2.2848 O 0 0 0 0 0 0 2.1323 8.8958 2.4275 C 0 0 0 0 0 0 0.9461 9.1777 1.5037 C 0 0 0 0 0 0 -0.0953 8.0581 1.5989 C 0 0 0 0 0 0 -1.0660 -0.3241 0.0943 H 0 0 0 0 0 0 -1.2098 0.2362 -1.5792 H 0 0 0 0 0 0 0.3783 -0.0739 -0.8824 H 0 0 0 0 0 0 1.5822 1.8568 -0.3266 H 0 0 0 0 0 0 -2.5554 4.3253 0.8282 H 0 0 0 0 0 0 -3.1549 0.9191 0.6791 H 0 0 0 0 0 0 -3.9027 2.4763 0.3341 H 0 0 0 0 0 0 -3.2958 1.4869 -0.9915 H 0 0 0 0 0 0 -1.3940 6.1211 1.0501 H 0 0 0 0 0 0 2.7256 3.6926 0.0427 H 0 0 0 0 0 0 0.4857 4.5837 3.4166 H 0 0 0 0 0 0 0.6059 3.2504 5.5033 H 0 0 0 0 0 0 2.7413 2.1356 6.1499 H 0 0 0 0 0 0 4.6369 3.6998 2.6226 H 0 0 0 0 0 0 2.8998 9.6605 2.3068 H 0 0 0 0 0 0 1.8178 8.9160 3.4707 H 0 0 0 0 0 0 1.2983 9.2646 0.4744 H 0 0 0 0 0 0 0.4921 10.1362 1.7566 H 0 0 0 0 0 0 -0.8680 8.2152 0.8443 H 0 0 0 0 0 0 -0.5896 8.1113 2.5705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01389124 > 12_R_14_11_15_13 > 34.0022 > 0.000116748 > 1 > 12_R_14_11_15_13 > 12_R_14_11_15_13 > ZINC01389124-502 $$$$ ZINC01392760 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.2330 -3.6055 -5.3972 C 0 0 0 0 0 0 0.3037 -4.9577 -5.0085 C 0 0 0 0 0 0 -0.6378 -5.4808 -4.1016 C 0 0 0 0 0 0 -1.6505 -4.6514 -3.5830 C 0 0 0 0 0 0 -1.7223 -3.2993 -3.9712 C 0 0 0 0 0 0 -0.7807 -2.7720 -4.8798 C 0 0 0 0 0 0 -0.8558 -1.3113 -5.2908 C 0 0 0 0 0 0 -0.0882 -0.3803 -4.3532 C 0 0 0 0 0 0 1.2246 -0.0915 -4.5436 C 0 0 0 0 0 0 1.9184 0.7849 -3.6298 C 0 0 0 0 0 0 1.2407 1.3077 -2.6002 C 0 0 0 0 0 0 -0.1244 1.0349 -2.3833 N 0 0 0 0 0 0 -0.8339 0.2105 -3.2196 C 0 0 0 0 0 0 -2.0314 -0.0213 -3.0324 O 0 0 0 0 0 0 -0.7608 1.6763 -1.2074 C 0 0 0 0 0 0 -0.1820 1.0878 0.1006 C 0 0 0 0 0 0 -0.7857 1.6566 1.3966 C 0 0 0 0 0 0 -0.3000 3.0826 1.7023 C 0 0 0 0 0 0 -1.1246 4.2098 1.0570 C 0 0 0 0 0 0 -1.6600 3.9428 -0.3607 C 0 0 0 0 0 0 -0.6873 3.2216 -1.3100 C 0 0 0 0 0 0 1.9042 -0.6176 -5.5734 O 0 0 0 0 0 0 -0.5487 -7.1360 -3.6245 Cl 0 0 0 0 0 0 0.9612 -3.2080 -6.0895 H 0 0 0 0 0 0 1.0805 -5.5949 -5.4041 H 0 0 0 0 0 0 -2.3714 -5.0529 -2.8864 H 0 0 0 0 0 0 -2.4996 -2.6660 -3.5662 H 0 0 0 0 0 0 -1.9011 -1.0066 -5.3603 H 0 0 0 0 0 0 -0.4704 -1.2090 -6.3054 H 0 0 0 0 0 0 2.9661 1.0184 -3.7586 H 0 0 0 0 0 0 1.7008 1.9640 -1.8773 H 0 0 0 0 0 0 -1.8242 1.4344 -1.1907 H 0 0 0 0 0 0 -0.3578 0.0108 0.0908 H 0 0 0 0 0 0 0.9013 1.2027 0.1352 H 0 0 0 0 0 0 -1.8752 1.6039 1.3835 H 0 0 0 0 0 0 -0.4697 1.0111 2.2172 H 0 0 0 0 0 0 0.7464 3.1811 1.4104 H 0 0 0 0 0 0 -0.3089 3.2373 2.7822 H 0 0 0 0 0 0 -0.5151 5.1145 1.0465 H 0 0 0 0 0 0 -1.9749 4.4421 1.6999 H 0 0 0 0 0 0 -1.9325 4.9038 -0.7991 H 0 0 0 0 0 0 -2.5964 3.3865 -0.3009 H 0 0 0 0 0 0 0.3263 3.5933 -1.1596 H 0 0 0 0 0 0 -0.9587 3.5022 -2.3290 H 0 0 0 0 0 0 2.7996 -0.3225 -5.5128 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 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 M END > ZINC01392760 > 42.9818 > 0.000116516 > 1 > ZINC01392760-503 $$$$ ZINC01417707 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.4036 7.7911 2.2134 C 0 0 0 0 0 0 3.5151 7.5222 0.7053 C 0 0 0 0 0 0 3.5465 6.0344 0.3639 C 0 0 0 0 0 0 4.7391 5.3428 0.0418 C 0 0 0 0 0 0 4.7262 4.0307 -0.2703 N 0 0 0 0 0 0 3.5691 3.3700 -0.2807 N 0 0 0 0 0 0 2.4071 4.0046 0.0110 C 0 0 0 0 0 0 2.3651 5.3363 0.3511 N 0 3 0 0 0 0 1.2512 5.9149 0.6549 O 0 5 0 0 0 0 1.1660 3.2136 -0.0343 C 0 0 0 0 0 0 0.8831 2.2884 0.9952 C 0 0 0 0 0 0 -0.3001 1.5248 0.9774 C 0 0 0 0 0 0 -1.2185 1.6755 -0.0797 C 0 0 0 0 0 0 -0.9426 2.5919 -1.1142 C 0 0 0 0 0 0 0.2423 3.3550 -1.0964 C 0 0 0 0 0 0 0.5513 4.4366 -2.4101 Cl 0 0 0 0 0 0 -2.4967 0.8625 -0.1014 C 0 0 0 0 0 0 6.0699 5.9716 0.0150 C 0 0 0 0 0 0 6.7370 6.1795 -1.2114 C 0 0 0 0 0 0 8.0054 6.7905 -1.2476 C 0 0 0 0 0 0 8.6274 7.1971 -0.0506 C 0 0 0 0 0 0 7.9734 6.9875 1.1796 C 0 0 0 0 0 0 6.7053 6.3757 1.2094 C 0 0 0 0 0 0 9.9911 7.8555 -0.0865 C 0 0 0 0 0 0 3.3767 8.8620 2.4147 H 0 0 0 0 0 0 2.4887 7.3574 2.6198 H 0 0 0 0 0 0 4.2452 7.3696 2.7613 H 0 0 0 0 0 0 4.3978 8.0195 0.3044 H 0 0 0 0 0 0 2.6675 7.9778 0.1915 H 0 0 0 0 0 0 1.5822 2.1706 1.8103 H 0 0 0 0 0 0 -0.4991 0.8279 1.7794 H 0 0 0 0 0 0 -1.6374 2.7158 -1.9319 H 0 0 0 0 0 0 -2.3546 -0.1016 0.3880 H 0 0 0 0 0 0 -3.2916 1.3978 0.4185 H 0 0 0 0 0 0 -2.8223 0.6741 -1.1250 H 0 0 0 0 0 0 6.2695 5.8655 -2.1340 H 0 0 0 0 0 0 8.4976 6.9421 -2.1977 H 0 0 0 0 0 0 8.4423 7.2906 2.1049 H 0 0 0 0 0 0 6.2193 6.2096 2.1594 H 0 0 0 0 0 0 10.5770 7.4918 -0.9313 H 0 0 0 0 0 0 9.8851 8.9363 -0.1817 H 0 0 0 0 0 0 10.5508 7.6436 0.8250 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 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M CHG 2 8 1 9 -1 M END > ZINC01417707 > 49.2618 > 8.87733e-05 > 1 > ZINC01417707-504 $$$$ ZINC01418819 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.4916 1.6131 0.2865 C 0 0 0 0 0 0 -0.2183 0.1126 0.1056 C 0 0 1 0 0 0 0.1436 -0.0243 -0.9140 H 0 0 0 0 0 0 0.8789 -0.3748 1.0675 C 0 0 0 0 0 0 1.1561 -1.8806 0.8936 C 0 0 2 0 0 0 1.5154 -2.0620 -0.1195 H 0 0 0 0 0 0 -0.1417 -2.6929 1.0799 C 0 0 0 0 0 0 -1.2890 -2.2438 0.1422 C 0 0 0 0 0 0 -1.5062 -0.7173 0.2867 C 0 0 0 0 0 0 -0.9841 -2.6228 -1.3235 C 0 0 0 0 0 0 -2.5836 -2.9705 0.5547 C 0 0 0 0 0 0 2.1564 -2.3337 1.8669 N 0 0 0 0 0 0 3.5076 -2.3419 1.6917 C 0 0 0 0 0 0 4.2744 -1.8137 0.2969 S 0 0 0 0 0 0 4.0681 -2.8243 2.8380 N 0 0 0 0 0 0 5.3540 -3.0864 3.1715 C 0 0 0 0 0 0 6.3313 -3.0443 2.4280 O 0 0 0 0 0 0 5.5458 -3.5689 4.5808 C 0 0 0 0 0 0 6.4970 -4.5684 4.8675 C 0 0 0 0 0 0 6.6661 -4.9854 6.2013 C 0 0 0 0 0 0 5.8907 -4.3759 7.2018 C 0 0 0 0 0 0 4.9931 -3.4053 6.9419 N 0 0 0 0 0 0 4.8460 -3.0015 5.6647 C 0 0 0 0 0 0 0.4132 2.1995 0.1223 H 0 0 0 0 0 0 -1.2410 1.9646 -0.4234 H 0 0 0 0 0 0 -0.8542 1.8359 1.2905 H 0 0 0 0 0 0 1.7945 0.1918 0.8896 H 0 0 0 0 0 0 0.5831 -0.1664 2.0965 H 0 0 0 0 0 0 0.0636 -3.7537 0.9268 H 0 0 0 0 0 0 -0.4734 -2.5957 2.1149 H 0 0 0 0 0 0 -1.9186 -0.5046 1.2745 H 0 0 0 0 0 0 -2.2612 -0.3827 -0.4265 H 0 0 0 0 0 0 -0.8562 -3.6999 -1.4362 H 0 0 0 0 0 0 -1.7959 -2.3222 -1.9868 H 0 0 0 0 0 0 -0.0759 -2.1542 -1.7004 H 0 0 0 0 0 0 -2.8616 -2.7456 1.5850 H 0 0 0 0 0 0 -3.4226 -2.6784 -0.0782 H 0 0 0 0 0 0 -2.4768 -4.0530 0.4750 H 0 0 0 0 0 0 1.7735 -2.6756 2.7323 H 0 0 0 0 0 0 3.4238 -3.0343 3.5762 H 0 0 0 0 0 0 7.0847 -5.0157 4.0781 H 0 0 0 0 0 0 7.3818 -5.7540 6.4546 H 0 0 0 0 0 0 5.9945 -4.6729 8.2351 H 0 0 0 0 0 0 4.1284 -2.2090 5.5079 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 12 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 M END > ZINC01418819 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > -6.73733 > 7.6367e-05 > 1 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > ZINC01418819-505 $$$$ ZINC01428685 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.6543 3.1543 -4.1132 C 0 0 0 0 0 0 6.0524 3.7543 -2.7448 C 0 0 0 0 0 0 5.5876 2.8313 -1.5984 C 0 0 0 0 0 0 4.0790 2.8587 -1.3502 C 0 0 0 0 0 0 3.2911 3.9017 -1.7266 C 0 0 0 0 0 0 1.7811 3.9833 -1.5185 C 0 0 2 0 0 0 1.5322 5.0411 -1.4203 H 0 0 0 0 0 0 1.3407 3.4173 -0.2562 N 0 0 0 0 0 0 1.3724 2.1123 0.0552 C 0 0 0 0 0 0 0.2292 1.5783 0.6869 C 0 0 0 0 0 0 0.1701 0.2184 1.0388 C 0 0 0 0 0 0 1.2640 -0.6195 0.7666 C 0 0 0 0 0 0 2.4125 -0.0914 0.1490 C 0 0 0 0 0 0 2.4878 1.2711 -0.2158 C 0 0 0 0 0 0 3.6640 1.6659 -0.7581 N 0 0 0 0 0 0 0.9598 3.4565 -2.6923 C 0 0 0 0 0 0 1.3276 2.2868 -3.3910 C 0 0 0 0 0 0 0.5413 1.8143 -4.4593 C 0 0 0 0 0 0 -0.6355 2.5023 -4.8478 C 0 0 0 0 0 0 -1.0018 3.6693 -4.1400 C 0 0 0 0 0 0 -0.2121 4.1392 -3.0739 C 0 0 0 0 0 0 -2.4314 4.5389 -4.5692 Cl 0 0 0 0 0 0 -1.4548 2.0964 -5.8813 O 0 0 0 0 0 0 -1.0903 0.9387 -6.6171 C 0 0 0 0 0 0 3.9033 5.0990 -2.3742 C 0 0 0 0 0 0 3.2562 6.0663 -2.7791 O 0 0 0 0 0 0 5.4242 5.1466 -2.5367 C 0 0 0 0 0 0 7.5866 3.8861 -2.7049 C 0 0 0 0 0 0 5.9523 3.8081 -4.9338 H 0 0 0 0 0 0 6.1335 2.1885 -4.2771 H 0 0 0 0 0 0 4.5792 2.9943 -4.2027 H 0 0 0 0 0 0 5.9324 1.8115 -1.7794 H 0 0 0 0 0 0 6.0604 3.1492 -0.6672 H 0 0 0 0 0 0 0.5551 3.9125 0.1330 H 0 0 0 0 0 0 -0.6236 2.2064 0.8978 H 0 0 0 0 0 0 -0.7146 -0.1792 1.5150 H 0 0 0 0 0 0 1.2253 -1.6653 1.0354 H 0 0 0 0 0 0 3.2442 -0.7530 -0.0413 H 0 0 0 0 0 0 4.3912 0.9778 -0.6505 H 0 0 0 0 0 0 2.2134 1.7393 -3.1062 H 0 0 0 0 0 0 0.8631 0.9160 -4.9620 H 0 0 0 0 0 0 -0.5129 5.0334 -2.5490 H 0 0 0 0 0 0 -1.8293 0.7635 -7.3989 H 0 0 0 0 0 0 -0.1211 1.0628 -7.1021 H 0 0 0 0 0 0 -1.0677 0.0529 -5.9811 H 0 0 0 0 0 0 5.6682 5.8039 -3.3716 H 0 0 0 0 0 0 5.8322 5.6139 -1.6405 H 0 0 0 0 0 0 7.9291 4.3088 -1.7595 H 0 0 0 0 0 0 8.0741 2.9178 -2.8246 H 0 0 0 0 0 0 7.9505 4.5362 -3.5017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01428685 > 6_R_8_5_16_7 > 48.5002 > 4.74063e-05 > 1 > 6_R_8_5_16_7 > 6_R_8_5_16_7 > ZINC01428685-506 $$$$ ZINC01430296 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 9.3080 -2.5788 -1.0084 C 0 0 0 0 0 0 8.5448 -1.3653 -0.5184 C 0 0 0 0 0 0 8.2062 -1.2447 0.8450 C 0 0 0 0 0 0 7.4950 -0.1184 1.3016 C 0 0 0 0 0 0 7.1150 0.8923 0.3967 C 0 0 0 0 0 0 7.4533 0.7770 -0.9750 C 0 0 0 0 0 0 8.1667 -0.3533 -1.4251 C 0 0 0 0 0 0 7.0574 1.8468 -1.8802 C 0 0 0 0 0 0 7.2965 2.1199 -3.1982 C 0 0 0 0 0 0 6.6170 3.3558 -3.4057 C 0 0 0 0 0 0 6.0166 3.7991 -2.3108 N 0 0 0 0 0 0 6.2775 2.8598 -1.3760 N 0 0 0 0 0 0 5.7583 2.9598 -0.0130 C 0 0 2 0 0 0 6.0213 3.9495 0.3629 H 0 0 0 0 0 0 6.4272 1.9694 0.8390 N 0 0 0 0 0 0 4.2386 2.8226 -0.0043 C 0 0 0 0 0 0 3.4334 3.9794 -0.0656 C 0 0 0 0 0 0 2.0290 3.8714 -0.0614 C 0 0 0 0 0 0 1.4155 2.6058 -0.0017 C 0 0 0 0 0 0 2.2140 1.4441 0.0546 C 0 0 0 0 0 0 3.6186 1.5537 0.0508 C 0 0 0 0 0 0 -0.3511 2.5159 0.0022 S 0 0 0 0 0 0 -0.8327 0.7849 -0.2447 C 0 0 0 0 0 0 6.5195 4.1631 -4.6638 C 0 0 0 0 0 0 8.6139 -3.3599 -1.3197 H 0 0 0 0 0 0 9.9419 -2.3239 -1.8583 H 0 0 0 0 0 0 9.9479 -2.9815 -0.2226 H 0 0 0 0 0 0 8.4900 -2.0149 1.5478 H 0 0 0 0 0 0 7.2431 -0.0390 2.3488 H 0 0 0 0 0 0 8.4225 -0.4394 -2.4706 H 0 0 0 0 0 0 7.8708 1.5368 -3.9012 H 0 0 0 0 0 0 6.1646 1.9966 1.8118 H 0 0 0 0 0 0 3.8955 4.9539 -0.1289 H 0 0 0 0 0 0 1.4202 4.7622 -0.1114 H 0 0 0 0 0 0 1.7689 0.4634 0.1009 H 0 0 0 0 0 0 4.2218 0.6586 0.0849 H 0 0 0 0 0 0 -0.5075 0.1709 0.5950 H 0 0 0 0 0 0 -1.9172 0.7086 -0.3222 H 0 0 0 0 0 0 -0.3947 0.3931 -1.1629 H 0 0 0 0 0 0 5.4791 4.2992 -4.9591 H 0 0 0 0 0 0 6.9593 5.1511 -4.5277 H 0 0 0 0 0 0 7.0396 3.6762 -5.4882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 24 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 13 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01430296 > 13_S_12_15_16_14 > 12.1186 > 0.000140249 > 1 > 13_S_12_15_16_14 > 13_S_12_15_16_14 > ZINC01430296-507 $$$$ ZINC01430297 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -7.2648 -1.1177 -0.9274 C 0 0 0 0 0 0 -6.2460 -0.1155 -0.4246 C 0 0 0 0 0 0 -5.8852 -0.0958 0.9382 C 0 0 0 0 0 0 -4.9403 0.8368 1.4078 C 0 0 0 0 0 0 -4.3500 1.7545 0.5168 C 0 0 0 0 0 0 -4.7128 1.7431 -0.8535 C 0 0 0 0 0 0 -5.6606 0.8070 -1.3166 C 0 0 0 0 0 0 -4.0958 2.7171 -1.7431 C 0 0 0 0 0 0 -4.2807 3.0677 -3.0514 C 0 0 0 0 0 0 -3.3436 4.1246 -3.2435 C 0 0 0 0 0 0 -2.6478 4.3968 -2.1488 N 0 0 0 0 0 0 -3.1036 3.5176 -1.2299 N 0 0 0 0 0 0 -2.5608 3.4638 0.1265 C 0 0 1 0 0 0 -2.5771 4.4797 0.5235 H 0 0 0 0 0 0 -3.4386 2.6448 0.9709 N 0 0 0 0 0 0 -1.1154 2.9730 0.1083 C 0 0 0 0 0 0 -0.8045 1.5974 0.2046 C 0 0 0 0 0 0 0.5366 1.1676 0.1824 C 0 0 0 0 0 0 1.5797 2.1045 0.0567 C 0 0 0 0 0 0 1.2763 3.4783 -0.0458 C 0 0 0 0 0 0 -0.0656 3.9068 -0.0213 C 0 0 0 0 0 0 3.2491 1.5201 0.0320 S 0 0 0 0 0 0 4.3265 2.8986 -0.4459 C 0 0 0 0 0 0 -3.0807 4.9186 -4.4863 C 0 0 0 0 0 0 -8.2685 -0.6961 -0.8689 H 0 0 0 0 0 0 -7.0660 -1.3891 -1.9647 H 0 0 0 0 0 0 -7.2407 -2.0310 -0.3320 H 0 0 0 0 0 0 -6.3313 -0.7950 1.6308 H 0 0 0 0 0 0 -4.6729 0.8397 2.4542 H 0 0 0 0 0 0 -5.9366 0.8012 -2.3604 H 0 0 0 0 0 0 -4.9782 2.6445 -3.7573 H 0 0 0 0 0 0 -3.1681 2.5898 1.9404 H 0 0 0 0 0 0 -1.5941 0.8656 0.2893 H 0 0 0 0 0 0 0.7662 0.1149 0.2562 H 0 0 0 0 0 0 2.0558 4.2161 -0.1460 H 0 0 0 0 0 0 -0.2940 4.9586 -0.1165 H 0 0 0 0 0 0 5.3553 2.5510 -0.5395 H 0 0 0 0 0 0 4.0156 3.3125 -1.4053 H 0 0 0 0 0 0 4.3006 3.6866 0.3067 H 0 0 0 0 0 0 -2.0414 4.8182 -4.7995 H 0 0 0 0 0 0 -3.7112 4.5851 -5.3100 H 0 0 0 0 0 0 -3.2785 5.9776 -4.3213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 24 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 13 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01430297 > 13_R_12_15_16_14 > 11.9952 > 0.000111569 > 1 > 13_R_12_15_16_14 > 13_R_12_15_16_14 > ZINC01430297-508 $$$$ ZINC01431201 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.8396 1.8352 0.1093 C 0 0 0 0 0 0 2.3968 1.3653 0.0934 C 0 0 0 0 0 0 2.0996 0.0377 0.4682 C 0 0 0 0 0 0 0.7631 -0.4052 0.4398 C 0 0 0 0 0 0 -0.2786 0.3680 0.0737 N 0 0 0 0 0 0 0.0391 1.6474 -0.2844 C 0 0 0 0 0 0 1.3444 2.2373 -0.2994 C 0 0 0 0 0 0 1.2639 3.6220 -0.7240 C 0 0 0 0 0 0 -0.0109 4.0452 -1.0277 C 0 0 0 0 0 0 -1.1984 2.7879 -0.7988 S 0 0 0 0 0 0 -0.5340 5.3255 -1.5447 C 0 0 0 0 0 0 0.0263 5.9195 -2.4623 O 0 0 0 0 0 0 -1.6323 5.7956 -0.9380 N 0 0 0 0 0 0 -2.3060 7.0451 -1.2682 C 0 0 0 0 0 0 -3.0040 7.6055 -0.0140 C 0 0 0 0 0 0 -3.7822 8.8925 -0.3320 C 0 0 0 0 0 0 -4.7946 8.6666 -1.4661 C 0 0 0 0 0 0 -4.1029 8.1113 -2.7211 C 0 0 0 0 0 0 -3.3220 6.8250 -2.4075 C 0 0 0 0 0 0 2.3629 4.4993 -0.8004 N 0 0 0 0 0 0 2.9690 5.1184 0.2777 C 0 0 0 0 0 0 4.0015 5.8775 -0.1967 C 0 0 0 0 0 0 4.0277 5.7307 -1.6118 C 0 0 0 0 0 0 3.0116 4.8852 -1.9585 C 0 0 0 0 0 0 0.4192 -1.8239 0.8395 C 0 0 0 0 0 0 4.0972 2.3171 -0.8344 H 0 0 0 0 0 0 3.9972 2.5519 0.9150 H 0 0 0 0 0 0 4.5305 1.0052 0.2560 H 0 0 0 0 0 0 2.8867 -0.6381 0.7719 H 0 0 0 0 0 0 -2.0169 5.2352 -0.1948 H 0 0 0 0 0 0 -1.5622 7.7749 -1.5978 H 0 0 0 0 0 0 -3.6919 6.8639 0.3947 H 0 0 0 0 0 0 -2.2672 7.8089 0.7645 H 0 0 0 0 0 0 -3.0834 9.6804 -0.6173 H 0 0 0 0 0 0 -4.2970 9.2471 0.5617 H 0 0 0 0 0 0 -5.3020 9.6024 -1.7043 H 0 0 0 0 0 0 -5.5690 7.9726 -1.1357 H 0 0 0 0 0 0 -3.4208 8.8608 -3.1254 H 0 0 0 0 0 0 -4.8417 7.9171 -3.4995 H 0 0 0 0 0 0 -2.8059 6.4854 -3.3071 H 0 0 0 0 0 0 -4.0223 6.0338 -2.1363 H 0 0 0 0 0 0 2.6103 4.9597 1.2845 H 0 0 0 0 0 0 4.6636 6.4812 0.4072 H 0 0 0 0 0 0 4.7101 6.2017 -2.3045 H 0 0 0 0 0 0 2.6798 4.5304 -2.9244 H 0 0 0 0 0 0 1.2038 -2.5141 0.5295 H 0 0 0 0 0 0 0.3064 -1.8912 1.9215 H 0 0 0 0 0 0 -0.5144 -2.1471 0.3773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 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 11 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 14 19 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC01431201 > 6.6574 > 8.72969e-05 > 1 > ZINC01431201-509 $$$$ ZINC01431820 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -0.2638 -0.6623 2.4145 C 0 0 0 0 0 0 0.6440 -0.7595 1.1679 C 0 0 2 0 0 0 1.9537 -0.0664 1.4405 C 0 0 0 0 0 0 2.3785 1.0957 0.8572 C 0 0 0 0 0 0 3.6604 1.4085 1.4240 C 0 0 0 0 0 0 4.6090 2.4402 1.2396 C 0 0 0 0 0 0 5.8074 2.4678 1.9800 C 0 0 0 0 0 0 6.0825 1.4619 2.9266 C 0 0 0 0 0 0 5.1564 0.4221 3.1364 C 0 0 0 0 0 0 3.9649 0.4029 2.3907 C 0 0 0 0 0 0 2.8905 -0.4642 2.3812 N 0 0 0 0 0 0 2.7802 -1.2737 2.9720 H 0 0 0 0 0 0 6.9419 3.7405 1.7267 Cl 0 0 0 0 0 0 1.5646 1.8260 -0.1678 C 0 0 0 0 0 0 0.0820 1.3867 -0.1149 C 0 0 0 0 0 0 -0.0305 -0.0671 0.0763 N 0 0 0 0 0 0 -0.5892 -0.9199 -0.8521 C 0 0 0 0 0 0 -1.2568 -0.6392 -1.8444 O 0 0 0 0 0 0 -0.2427 -2.1514 -0.4790 O 0 0 0 0 0 0 0.7447 -2.2006 0.5468 C 0 0 0 0 0 0 2.1089 -2.4925 -0.1445 C 0 0 0 0 0 0 2.1533 -3.8723 -0.8221 C 0 0 0 0 0 0 1.8362 -4.9879 0.1819 C 0 0 0 0 0 0 0.4744 -4.7464 0.8462 C 0 0 0 0 0 0 0.4009 -3.3623 1.5180 C 0 0 0 0 0 0 -1.2594 -1.0657 2.2274 H 0 0 0 0 0 0 0.1622 -1.1937 3.2652 H 0 0 0 0 0 0 -0.3925 0.3761 2.7220 H 0 0 0 0 0 0 4.4114 3.2186 0.5194 H 0 0 0 0 0 0 7.0047 1.4944 3.4894 H 0 0 0 0 0 0 5.3646 -0.3478 3.8632 H 0 0 0 0 0 0 1.9661 1.6187 -1.1605 H 0 0 0 0 0 0 1.6395 2.9048 -0.0269 H 0 0 0 0 0 0 -0.4492 1.7234 -1.0072 H 0 0 0 0 0 0 -0.4094 1.8654 0.7324 H 0 0 0 0 0 0 2.3354 -1.7190 -0.8801 H 0 0 0 0 0 0 2.9148 -2.4557 0.5877 H 0 0 0 0 0 0 3.1368 -4.0374 -1.2635 H 0 0 0 0 0 0 1.4391 -3.9027 -1.6466 H 0 0 0 0 0 0 2.6175 -5.0371 0.9417 H 0 0 0 0 0 0 1.8372 -5.9544 -0.3242 H 0 0 0 0 0 0 0.2764 -5.5271 1.5814 H 0 0 0 0 0 0 -0.3139 -4.8280 0.0960 H 0 0 0 0 0 0 1.0876 -3.3399 2.3645 H 0 0 0 0 0 0 -0.6016 -3.2431 1.9278 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 16 1 0 0 0 2 20 1 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 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01431820 > 2_R_16_20_3_1 > 17.4652 > 7.46722e-05 > 1 > 2_R_16_20_3_1 > 2_R_16_20_3_1 > ZINC01431820-510 $$$$ ZINC01452026 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.8579 4.2796 -0.0980 C 0 0 0 0 0 0 3.6005 3.4398 -0.0100 C 0 0 0 0 0 0 3.5860 2.1316 -0.5340 C 0 0 0 0 0 0 2.4167 1.3504 -0.4521 C 0 0 0 0 0 0 1.2469 1.8708 0.1422 C 0 0 0 0 0 0 1.2715 3.1796 0.6795 C 0 0 0 0 0 0 2.4409 3.9612 0.5984 C 0 0 0 0 0 0 0.0138 1.0189 0.2294 C 0 0 0 0 0 0 0.0818 -0.2044 0.3253 O 0 0 0 0 0 0 -1.1439 1.6779 0.1260 N 0 0 0 0 0 0 -2.4536 1.0432 0.1533 C 0 0 0 0 0 0 -3.5996 2.0769 0.0682 C 0 0 0 0 0 0 -3.5216 2.8922 -1.2520 C 0 0 0 0 0 0 -4.6918 3.8966 -1.3324 C 0 0 2 0 0 0 -4.6225 4.4600 -2.2638 H 0 0 0 0 0 0 -4.6187 4.8707 -0.1373 C 0 0 0 0 0 0 -4.7203 4.0709 1.1790 C 0 0 2 0 0 0 -4.6712 4.7577 2.0250 H 0 0 0 0 0 0 -3.5501 3.0669 1.2646 C 0 0 0 0 0 0 -6.0608 3.3078 1.2191 C 0 0 0 0 0 0 -6.1278 2.3383 0.0214 C 0 0 0 0 0 0 -6.0323 3.1332 -1.2969 C 0 0 0 0 0 0 -4.9598 1.3333 0.1043 C 0 0 0 0 0 0 -7.6731 1.4525 0.0654 Cl 0 0 0 0 0 0 4.8689 4.8437 -1.0308 H 0 0 0 0 0 0 4.9156 4.9846 0.7318 H 0 0 0 0 0 0 5.7482 3.6508 -0.0660 H 0 0 0 0 0 0 4.4705 1.7185 -0.9974 H 0 0 0 0 0 0 2.4148 0.3444 -0.8487 H 0 0 0 0 0 0 0.4009 3.5906 1.1691 H 0 0 0 0 0 0 2.4461 4.9598 1.0113 H 0 0 0 0 0 0 -1.1004 2.6743 -0.0085 H 0 0 0 0 0 0 -2.5179 0.3349 -0.6752 H 0 0 0 0 0 0 -2.5417 0.4543 1.0687 H 0 0 0 0 0 0 -2.5775 3.4333 -1.3228 H 0 0 0 0 0 0 -3.5481 2.2209 -2.1119 H 0 0 0 0 0 0 -3.6871 5.4377 -0.1662 H 0 0 0 0 0 0 -5.4240 5.6045 -0.1974 H 0 0 0 0 0 0 -3.5970 2.5207 2.2081 H 0 0 0 0 0 0 -2.6069 3.6137 1.2808 H 0 0 0 0 0 0 -6.8965 4.0081 1.1863 H 0 0 0 0 0 0 -6.1566 2.7588 2.1568 H 0 0 0 0 0 0 -6.1077 2.4599 -2.1518 H 0 0 0 0 0 0 -6.8674 3.8300 -1.3801 H 0 0 0 0 0 0 -5.0250 0.6232 -0.7214 H 0 0 0 0 0 0 -5.0448 0.7439 1.0185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 19 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 M END > ZINC01452026 > 14_S_22_13_16_15 > 17_R_20_19_16_18 > 19.087 > 0.000154311 > 1 > 14_S_22_13_16_15 > 17_R_20_19_16_18 > 14_S_22_13_16_15 > 17_R_20_19_16_18 > ZINC01452026-511 $$$$ ZINC01456634 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.7638 7.2283 -1.9502 C 0 0 0 0 0 0 3.9725 5.8938 -1.2327 C 0 0 0 0 0 0 2.7407 5.1897 -1.2402 O 0 0 0 0 0 0 2.6959 3.9448 -0.6526 C 0 0 0 0 0 0 3.8055 3.3078 -0.0193 C 0 0 0 0 0 0 3.7039 1.9946 0.5155 C 0 0 0 0 0 0 2.4802 1.2888 0.4737 C 0 0 0 0 0 0 1.4249 1.9958 -0.0756 C 0 0 0 0 0 0 1.4742 3.2404 -0.6839 C 0 0 0 0 0 0 0.1218 3.4628 -1.3566 C 0 0 0 0 0 0 -0.5601 2.0614 -1.3187 C 0 0 0 0 0 0 0.0806 1.3585 -0.1127 C 0 0 1 0 0 0 -0.4254 1.6910 0.7948 H 0 0 0 0 0 0 0.1221 -0.1217 -0.0629 N 0 0 0 0 0 0 1.1864 -0.7837 0.5008 C 0 0 0 0 0 0 1.2099 -1.9966 0.6957 O 0 0 0 0 0 0 2.2683 -0.0529 0.8445 N 0 0 0 0 0 0 -1.0422 -0.8326 -0.4932 C 0 0 0 0 0 0 -2.3268 -0.4038 -0.0821 C 0 0 0 0 0 0 -3.4810 -1.0814 -0.5211 C 0 0 0 0 0 0 -3.3652 -2.1915 -1.3770 C 0 0 0 0 0 0 -2.0946 -2.6250 -1.7953 C 0 0 0 0 0 0 -0.9388 -1.9488 -1.3587 C 0 0 0 0 0 0 -4.4757 -2.8395 -1.7987 F 0 0 0 0 0 0 -0.6932 4.4913 -0.5533 C 0 0 0 0 0 0 0.2821 3.9442 -2.8097 C 0 0 0 0 0 0 3.4415 7.0702 -2.9796 H 0 0 0 0 0 0 3.0015 7.8247 -1.4487 H 0 0 0 0 0 0 4.6856 7.8095 -1.9717 H 0 0 0 0 0 0 4.3018 6.0745 -0.2083 H 0 0 0 0 0 0 4.7441 5.3177 -1.7457 H 0 0 0 0 0 0 4.7665 3.7944 0.0366 H 0 0 0 0 0 0 4.5827 1.5271 0.9343 H 0 0 0 0 0 0 -0.2871 1.5040 -2.2164 H 0 0 0 0 0 0 -1.6490 2.1024 -1.2848 H 0 0 0 0 0 0 3.0290 -0.5659 1.2585 H 0 0 0 0 0 0 -2.4392 0.4414 0.5804 H 0 0 0 0 0 0 -4.4590 -0.7542 -0.2015 H 0 0 0 0 0 0 -2.0086 -3.4787 -2.4509 H 0 0 0 0 0 0 0.0293 -2.2964 -1.6902 H 0 0 0 0 0 0 -0.1836 5.4554 -0.5250 H 0 0 0 0 0 0 -1.6780 4.6509 -0.9929 H 0 0 0 0 0 0 -0.8383 4.1705 0.4785 H 0 0 0 0 0 0 0.8949 3.2544 -3.3908 H 0 0 0 0 0 0 -0.6840 4.0303 -3.3072 H 0 0 0 0 0 0 0.7615 4.9222 -2.8565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 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 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01456634 > 12_R_14_8_11_13 > 23.562 > 0.00013024 > 1 > 12_R_14_8_11_13 > 12_R_14_8_11_13 > ZINC01456634-512 $$$$ ZINC01456635 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -10.3401 2.2278 -2.4931 C 0 0 0 0 0 0 -9.3255 1.1493 -2.1101 C 0 0 0 0 0 0 -8.1457 1.7930 -1.6552 O 0 0 0 0 0 0 -7.0828 1.0091 -1.2641 C 0 0 0 0 0 0 -7.0836 -0.4184 -1.2715 C 0 0 0 0 0 0 -5.9290 -1.1651 -0.9105 C 0 0 0 0 0 0 -4.7478 -0.5132 -0.4898 C 0 0 0 0 0 0 -4.8424 0.8660 -0.4235 C 0 0 0 0 0 0 -5.9048 1.6555 -0.8349 C 0 0 0 0 0 0 -5.4230 3.1039 -0.8049 C 0 0 0 0 0 0 -3.8772 2.9901 -0.6381 C 0 0 0 0 0 0 -3.6681 1.6398 0.0633 C 0 0 2 0 0 0 -3.8298 1.7735 1.1338 H 0 0 0 0 0 0 -2.3793 0.9251 -0.0900 N 0 0 0 0 0 0 -2.3302 -0.4474 -0.1420 C 0 0 0 0 0 0 -1.2856 -1.0939 -0.1262 O 0 0 0 0 0 0 -3.5012 -1.1136 -0.2287 N 0 0 0 0 0 0 -1.1798 1.7028 -0.0412 C 0 0 0 0 0 0 -0.1462 1.5127 -0.9906 C 0 0 0 0 0 0 1.0194 2.3021 -0.9470 C 0 0 0 0 0 0 1.1634 3.2924 0.0410 C 0 0 0 0 0 0 0.1419 3.4937 0.9866 C 0 0 0 0 0 0 -1.0246 2.7052 0.9460 C 0 0 0 0 0 0 2.2820 4.0527 0.0811 F 0 0 0 0 0 0 -5.7706 3.8456 -2.1079 C 0 0 0 0 0 0 -6.0519 3.8341 0.3946 C 0 0 0 0 0 0 -10.5781 2.8597 -1.6372 H 0 0 0 0 0 0 -9.9474 2.8683 -3.2831 H 0 0 0 0 0 0 -11.2683 1.7825 -2.8511 H 0 0 0 0 0 0 -9.1085 0.5245 -2.9779 H 0 0 0 0 0 0 -9.7408 0.5158 -1.3249 H 0 0 0 0 0 0 -7.9536 -0.9710 -1.5896 H 0 0 0 0 0 0 -5.9538 -2.2422 -0.9852 H 0 0 0 0 0 0 -3.4122 2.9323 -1.6237 H 0 0 0 0 0 0 -3.4268 3.8368 -0.1196 H 0 0 0 0 0 0 -3.4320 -2.1174 -0.2609 H 0 0 0 0 0 0 -0.2393 0.7561 -1.7567 H 0 0 0 0 0 0 1.8061 2.1485 -1.6703 H 0 0 0 0 0 0 0.2587 4.2542 1.7442 H 0 0 0 0 0 0 -1.7926 2.8723 1.6863 H 0 0 0 0 0 0 -6.8488 3.9314 -2.2440 H 0 0 0 0 0 0 -5.3601 4.8555 -2.1103 H 0 0 0 0 0 0 -5.3742 3.3236 -2.9794 H 0 0 0 0 0 0 -5.8098 3.3409 1.3363 H 0 0 0 0 0 0 -5.7042 4.8652 0.4608 H 0 0 0 0 0 0 -7.1392 3.8566 0.3101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 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 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01456635 > 12_S_14_8_11_13 > 23.5621 > 0.000104248 > 1 > 12_S_14_8_11_13 > 12_S_14_8_11_13 > ZINC01456635-513 $$$$ ZINC01460316 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 9.6982 6.4866 0.4112 C 0 0 0 0 0 0 8.5487 5.4709 0.4821 C 0 0 1 0 0 0 7.6164 6.0054 0.2923 H 0 0 0 0 0 0 8.6783 4.3869 -0.6101 C 0 0 0 0 0 0 7.5024 3.3880 -0.6088 C 0 0 0 0 0 0 7.1062 2.9552 0.7796 C 0 0 0 0 0 0 6.2357 1.8647 1.1173 C 0 0 0 0 0 0 6.0729 1.7292 2.4767 C 0 0 0 0 0 0 6.9338 2.9505 3.3662 S 0 0 0 0 0 0 7.5461 3.6351 1.8885 C 0 0 0 0 0 0 8.4405 4.8305 1.8818 C 0 0 0 0 0 0 5.5828 0.9407 0.1438 C 0 0 0 0 0 0 6.1063 0.5868 -0.9098 O 0 0 0 0 0 0 4.3470 0.5760 0.5004 N 0 0 0 0 0 0 3.4500 -0.2625 -0.2824 C 0 0 1 0 0 0 3.6040 -0.0512 -1.3432 H 0 0 0 0 0 0 3.7742 -1.7498 -0.0391 C 0 0 0 0 0 0 2.6645 -2.6690 -0.5542 C 0 0 0 0 0 0 1.3373 -2.3754 0.1523 C 0 0 0 0 0 0 0.9974 -0.8939 0.1915 C 0 0 0 0 0 0 1.9904 0.1017 -0.0024 C 0 0 0 0 0 0 1.6152 1.4644 0.0381 C 0 0 0 0 0 0 0.2804 1.8357 0.2851 C 0 0 0 0 0 0 -0.6968 0.8456 0.4895 C 0 0 0 0 0 0 -0.3382 -0.5140 0.4411 C 0 0 0 0 0 0 9.7338 6.9733 -0.5639 H 0 0 0 0 0 0 9.5789 7.2671 1.1633 H 0 0 0 0 0 0 10.6635 6.0077 0.5789 H 0 0 0 0 0 0 9.6019 3.8327 -0.4367 H 0 0 0 0 0 0 8.7748 4.8376 -1.5983 H 0 0 0 0 0 0 7.7740 2.5283 -1.2216 H 0 0 0 0 0 0 6.6431 3.8473 -1.0980 H 0 0 0 0 0 0 5.5113 0.9798 3.0139 H 0 0 0 0 0 0 9.4290 4.5193 2.2214 H 0 0 0 0 0 0 8.0860 5.5667 2.6040 H 0 0 0 0 0 0 3.9777 0.9780 1.3460 H 0 0 0 0 0 0 3.8953 -1.9296 1.0301 H 0 0 0 0 0 0 4.7280 -2.0049 -0.5034 H 0 0 0 0 0 0 2.9384 -3.7156 -0.4187 H 0 0 0 0 0 0 2.5464 -2.5151 -1.6278 H 0 0 0 0 0 0 1.3800 -2.7358 1.1809 H 0 0 0 0 0 0 0.5311 -2.9237 -0.3371 H 0 0 0 0 0 0 2.3517 2.2369 -0.1312 H 0 0 0 0 0 0 0.0057 2.8803 0.3131 H 0 0 0 0 0 0 -1.7223 1.1282 0.6785 H 0 0 0 0 0 0 -1.0968 -1.2678 0.5961 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 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC01460316 > 2_S_11_4_1_3 > 15_S_14_21_17_16 > -4.49761 > 0.000101387 > 1 > 2_S_11_4_1_3 > 15_S_14_21_17_16 > 2_S_11_4_1_3 > 15_S_14_21_17_16 > ZINC01460316-514 $$$$ ZINC01460317 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 9.8649 6.3597 0.3287 C 0 0 0 0 0 0 9.1886 4.9859 0.4434 C 0 0 2 0 0 0 9.9615 4.2219 0.3431 H 0 0 0 0 0 0 8.1757 4.7523 -0.6994 C 0 0 0 0 0 0 7.5319 3.3516 -0.6484 C 0 0 0 0 0 0 7.1166 2.9568 0.7443 C 0 0 0 0 0 0 6.2332 1.8821 1.0944 C 0 0 0 0 0 0 6.0828 1.7526 2.4558 C 0 0 0 0 0 0 6.9921 2.9488 3.3324 S 0 0 0 0 0 0 7.5908 3.6256 1.8453 C 0 0 0 0 0 0 8.5231 4.7919 1.8229 C 0 0 0 0 0 0 5.5713 0.9614 0.1248 C 0 0 0 0 0 0 6.0847 0.6207 -0.9385 O 0 0 0 0 0 0 4.3421 0.5873 0.4938 N 0 0 0 0 0 0 3.4401 -0.2496 -0.2848 C 0 0 1 0 0 0 3.5803 -0.0292 -1.3457 H 0 0 0 0 0 0 3.7748 -1.7371 -0.0571 C 0 0 0 0 0 0 2.6635 -2.6579 -0.5657 C 0 0 0 0 0 0 1.3436 -2.3766 0.1592 C 0 0 0 0 0 0 0.9967 -0.8972 0.2138 C 0 0 0 0 0 0 1.9822 0.1049 0.0154 C 0 0 0 0 0 0 1.6005 1.4654 0.0706 C 0 0 0 0 0 0 0.2669 1.8279 0.3365 C 0 0 0 0 0 0 -0.7026 0.8312 0.5452 C 0 0 0 0 0 0 -0.3378 -0.5261 0.4823 C 0 0 0 0 0 0 10.6043 6.4997 1.1178 H 0 0 0 0 0 0 10.3804 6.4658 -0.6262 H 0 0 0 0 0 0 9.1382 7.1691 0.4060 H 0 0 0 0 0 0 7.3863 5.5011 -0.6208 H 0 0 0 0 0 0 8.6448 4.9037 -1.6721 H 0 0 0 0 0 0 6.6810 3.3212 -1.3296 H 0 0 0 0 0 0 8.2440 2.6175 -1.0272 H 0 0 0 0 0 0 5.5155 1.0140 3.0017 H 0 0 0 0 0 0 7.9568 5.6858 2.0866 H 0 0 0 0 0 0 9.2863 4.6749 2.5931 H 0 0 0 0 0 0 3.9807 0.9806 1.3469 H 0 0 0 0 0 0 4.7241 -1.9837 -0.5350 H 0 0 0 0 0 0 3.9099 -1.9245 1.0091 H 0 0 0 0 0 0 2.5315 -2.4965 -1.6365 H 0 0 0 0 0 0 2.9443 -3.7041 -0.4416 H 0 0 0 0 0 0 1.4007 -2.7444 1.1845 H 0 0 0 0 0 0 0.5342 -2.9254 -0.3243 H 0 0 0 0 0 0 2.3311 2.2429 -0.1018 H 0 0 0 0 0 0 -0.0127 2.8708 0.3755 H 0 0 0 0 0 0 -1.7272 1.1071 0.7487 H 0 0 0 0 0 0 -1.0906 -1.2849 0.6407 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 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC01460317 > 2_R_11_4_1_3 > 15_S_14_21_17_16 > -4.74203 > 0.000100633 > 1 > 2_R_11_4_1_3 > 15_S_14_21_17_16 > 2_R_11_4_1_3 > 15_S_14_21_17_16 > ZINC01460317-515 $$$$ ZINC01460318 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.1302 -3.1851 0.3569 C 0 0 0 0 0 0 -0.9828 -2.1968 0.6116 C 0 0 1 0 0 0 -0.9971 -1.9315 1.6702 H 0 0 0 0 0 0 0.3942 -2.8372 0.3280 C 0 0 0 0 0 0 1.5690 -1.8883 0.6421 C 0 0 0 0 0 0 1.3324 -0.4891 0.1379 C 0 0 0 0 0 0 2.3219 0.5392 -0.0090 C 0 0 0 0 0 0 1.7823 1.7223 -0.4582 C 0 0 0 0 0 0 0.0690 1.5988 -0.7329 S 0 0 0 0 0 0 0.0783 -0.0658 -0.2259 C 0 0 0 0 0 0 -1.1648 -0.8926 -0.1944 C 0 0 0 0 0 0 3.7698 0.3936 0.3201 C 0 0 0 0 0 0 4.1856 -0.3239 1.2270 O 0 0 0 0 0 0 4.5774 1.0718 -0.5015 N 0 0 0 0 0 0 6.0329 1.0616 -0.4600 C 0 0 2 0 0 0 6.3713 0.0665 -0.1622 H 0 0 0 0 0 0 6.5361 2.0721 0.5899 C 0 0 0 0 0 0 8.0326 2.3547 0.4406 C 0 0 0 0 0 0 8.3444 2.9444 -0.9384 C 0 0 0 0 0 0 7.7065 2.1658 -2.0781 C 0 0 0 0 0 0 6.6133 1.2877 -1.8576 C 0 0 0 0 0 0 6.0643 0.5841 -2.9545 C 0 0 0 0 0 0 6.5782 0.7614 -4.2525 C 0 0 0 0 0 0 7.6528 1.6425 -4.4672 C 0 0 0 0 0 0 8.2148 2.3404 -3.3826 C 0 0 0 0 0 0 -2.1591 -3.5016 -0.6862 H 0 0 0 0 0 0 -2.0236 -4.0787 0.9727 H 0 0 0 0 0 0 -3.0947 -2.7358 0.5954 H 0 0 0 0 0 0 0.5144 -3.7653 0.8877 H 0 0 0 0 0 0 0.4389 -3.1087 -0.7276 H 0 0 0 0 0 0 1.7220 -1.8549 1.7214 H 0 0 0 0 0 0 2.4872 -2.3010 0.2230 H 0 0 0 0 0 0 2.2778 2.6674 -0.6213 H 0 0 0 0 0 0 -1.9901 -0.3108 0.2173 H 0 0 0 0 0 0 -1.4413 -1.1314 -1.2219 H 0 0 0 0 0 0 4.1439 1.5703 -1.2608 H 0 0 0 0 0 0 5.9996 3.0154 0.4791 H 0 0 0 0 0 0 6.3142 1.7086 1.5944 H 0 0 0 0 0 0 8.3762 3.0305 1.2243 H 0 0 0 0 0 0 8.5843 1.4225 0.5703 H 0 0 0 0 0 0 7.9806 3.9714 -0.9907 H 0 0 0 0 0 0 9.4246 2.9885 -1.0839 H 0 0 0 0 0 0 5.2476 -0.1074 -2.8037 H 0 0 0 0 0 0 6.1508 0.2177 -5.0827 H 0 0 0 0 0 0 8.0495 1.7796 -5.4628 H 0 0 0 0 0 0 9.0426 3.0127 -3.5570 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 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC01460318 > 2_S_11_4_1_3 > 15_R_14_21_17_16 > -4.74203 > 0.00010408 > 1 > 2_S_11_4_1_3 > 15_R_14_21_17_16 > 2_S_11_4_1_3 > 15_R_14_21_17_16 > ZINC01460318-516 $$$$ ZINC01460319 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.7759 -7.8046 -0.4806 C 0 0 0 0 0 0 0.4641 -6.3023 -0.5407 C 0 0 2 0 0 0 1.3907 -5.7591 -0.3475 H 0 0 0 0 0 0 -0.5411 -5.8848 0.5548 C 0 0 0 0 0 0 -0.8251 -4.3683 0.5644 C 0 0 0 0 0 0 -1.0050 -3.7999 -0.8199 C 0 0 0 0 0 0 -1.5204 -2.5007 -1.1483 C 0 0 0 0 0 0 -1.5578 -2.2825 -2.5061 C 0 0 0 0 0 0 -0.9248 -3.6295 -3.4055 S 0 0 0 0 0 0 -0.6334 -4.5112 -1.9341 C 0 0 0 0 0 0 -0.0390 -5.8807 -1.9373 C 0 0 0 0 0 0 -1.9984 -1.4824 -0.1674 C 0 0 0 0 0 0 -2.5650 -1.7689 0.8845 O 0 0 0 0 0 0 -1.7023 -0.2259 -0.5151 N 0 0 0 0 0 0 -1.9851 0.9632 0.2762 C 0 0 2 0 0 0 -1.8775 0.7172 1.3352 H 0 0 0 0 0 0 -3.4376 1.4212 0.0367 C 0 0 0 0 0 0 -3.6850 2.8370 0.5620 C 0 0 0 0 0 0 -2.7721 3.8488 -0.1377 C 0 0 0 0 0 0 -1.3171 3.4093 -0.1807 C 0 0 0 0 0 0 -0.9451 2.0519 0.0035 C 0 0 0 0 0 0 0.4243 1.7022 -0.0401 C 0 0 0 0 0 0 1.4087 2.6788 -0.2806 C 0 0 0 0 0 0 1.0335 4.0198 -0.4754 C 0 0 0 0 0 0 -0.3249 4.3825 -0.4238 C 0 0 0 0 0 0 -0.1189 -8.4040 -0.6522 H 0 0 0 0 0 0 1.5125 -8.0829 -1.2350 H 0 0 0 0 0 0 1.1813 -8.0838 0.4924 H 0 0 0 0 0 0 -0.1972 -6.1992 1.5407 H 0 0 0 0 0 0 -1.4804 -6.4108 0.3781 H 0 0 0 0 0 0 0.0001 -3.8535 1.0569 H 0 0 0 0 0 0 -1.7061 -4.1821 1.1789 H 0 0 0 0 0 0 -1.9303 -1.4195 -3.0371 H 0 0 0 0 0 0 -0.7996 -6.5824 -2.2815 H 0 0 0 0 0 0 0.7758 -5.9329 -2.6602 H 0 0 0 0 0 0 -1.1704 -0.0987 -1.3601 H 0 0 0 0 0 0 -4.1319 0.7162 0.4964 H 0 0 0 0 0 0 -3.6542 1.4128 -1.0324 H 0 0 0 0 0 0 -3.4924 2.8555 1.6357 H 0 0 0 0 0 0 -4.7297 3.1192 0.4289 H 0 0 0 0 0 0 -2.8482 4.8173 0.3585 H 0 0 0 0 0 0 -3.1066 3.9977 -1.1652 H 0 0 0 0 0 0 0.7298 0.6783 0.1218 H 0 0 0 0 0 0 2.4519 2.3994 -0.3110 H 0 0 0 0 0 0 1.7875 4.7714 -0.6594 H 0 0 0 0 0 0 -0.6032 5.4161 -0.5714 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 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC01460319 > 2_R_11_4_1_3 > 15_R_14_21_17_16 > -4.49761 > 0.000114163 > 1 > 2_R_11_4_1_3 > 15_R_14_21_17_16 > 2_R_11_4_1_3 > 15_R_14_21_17_16 > ZINC01460319-517 $$$$ ZINC01461889 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.1824 -1.2334 0.3038 C 0 0 0 0 0 0 -2.9269 -0.0566 0.9056 C 0 0 0 0 0 0 -4.1820 -0.3146 1.4940 C 0 0 0 0 0 0 -4.9680 0.7279 2.0132 C 0 0 0 0 0 0 -4.5187 2.0662 1.9434 C 0 0 0 0 0 0 -3.2577 2.3314 1.3649 C 0 0 0 0 0 0 -2.4343 1.2769 0.8687 C 0 0 0 0 0 0 -1.0979 1.6979 0.2426 C 0 0 2 0 0 0 -1.3209 1.9114 -0.8026 H 0 0 0 0 0 0 0.1578 0.8518 0.2157 C 0 0 0 0 0 0 1.2496 1.6197 0.3035 C 0 0 0 0 0 0 0.9041 3.0780 0.4996 C 0 0 0 0 0 0 -0.5683 2.9626 0.9351 C 0 0 1 0 0 0 -0.5177 2.7234 2.0009 H 0 0 0 0 0 0 -1.5689 4.1234 0.8282 C 0 0 2 0 0 0 -1.2717 4.8908 1.5432 H 0 0 0 0 0 0 -2.8595 3.6259 1.3007 N 0 0 0 0 0 0 -1.6168 4.7749 -0.5555 C 0 0 0 0 0 0 -2.5298 4.3016 -1.5279 C 0 0 0 0 0 0 -2.5975 4.8755 -2.8176 C 0 0 0 0 0 0 -1.7324 5.9488 -3.1276 C 0 0 0 0 0 0 -0.8230 6.4333 -2.1684 C 0 0 0 0 0 0 -0.7608 5.8545 -0.8867 C 0 0 0 0 0 0 0.3735 6.4968 0.2484 Cl 0 0 0 0 0 0 -3.5516 4.3619 -3.8230 N 0 3 0 0 0 0 -3.5968 4.9215 -4.9142 O 0 0 0 0 0 0 -4.2494 3.3981 -3.5247 O 0 5 0 0 0 0 -5.2443 3.1460 2.4110 O 0 0 0 0 0 0 -6.5264 2.9040 2.9696 C 0 0 0 0 0 0 -1.3594 -1.5356 0.9512 H 0 0 0 0 0 0 -2.8387 -2.0960 0.1855 H 0 0 0 0 0 0 -1.8028 -0.9867 -0.6877 H 0 0 0 0 0 0 -4.5632 -1.3247 1.5388 H 0 0 0 0 0 0 -5.9218 0.4736 2.4471 H 0 0 0 0 0 0 0.1810 -0.2106 0.0429 H 0 0 0 0 0 0 2.2698 1.2697 0.2380 H 0 0 0 0 0 0 1.5216 3.5487 1.2652 H 0 0 0 0 0 0 1.0288 3.6128 -0.4420 H 0 0 0 0 0 0 -3.5038 4.2926 1.7047 H 0 0 0 0 0 0 -3.1890 3.4817 -1.2810 H 0 0 0 0 0 0 -1.7653 6.4054 -4.1064 H 0 0 0 0 0 0 -0.1679 7.2561 -2.4155 H 0 0 0 0 0 0 -6.9695 3.8516 3.2756 H 0 0 0 0 0 0 -7.1984 2.4460 2.2425 H 0 0 0 0 0 0 -6.4622 2.2697 3.8547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01461889 > 8_R_7_13_10_9 > 13_R_15_8_12_14 > 15_S_17_18_13_16 > 44.0206 > 7.02153e-05 > 1 > 8_R_7_13_10_9 > 13_R_15_8_12_14 > 15_S_17_18_13_16 > 8_R_7_13_10_9 > 13_R_15_8_12_14 > 15_S_17_18_13_16 > ZINC01461889-518 $$$$ ZINC01482574 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.2709 5.1323 -10.8978 C 0 0 0 0 0 0 -1.8851 4.6893 -9.4844 C 0 0 0 0 0 0 -3.3326 4.0874 -8.5708 S 0 0 0 0 0 0 -2.8243 3.6066 -6.9478 C 0 0 0 0 0 0 -3.7985 3.1325 -6.0487 C 0 0 0 0 0 0 -3.4281 2.7378 -4.7480 C 0 0 0 0 0 0 -2.0824 2.8093 -4.3320 C 0 0 0 0 0 0 -1.1125 3.2918 -5.2364 C 0 0 0 0 0 0 -1.4765 3.6878 -6.5389 C 0 0 0 0 0 0 -1.7096 2.3840 -2.9771 C 0 0 0 0 0 0 -0.5246 1.8414 -2.4981 C 0 0 0 0 0 0 -0.7234 1.6534 -1.1407 N 0 0 0 0 0 0 -1.9445 2.0501 -0.8691 C 0 0 0 0 0 0 -2.6213 2.5060 -1.9103 N 0 0 0 0 0 0 -2.2701 1.8733 0.5607 C 0 0 0 0 0 0 -0.9818 1.2264 1.1359 C 0 0 0 0 0 0 0.0311 1.1314 -0.0359 C 0 0 0 0 0 0 0.7169 1.4655 -3.1594 C 0 0 0 0 0 0 1.9573 1.9648 -2.7266 C 0 0 0 0 0 0 3.1208 1.5802 -3.4137 C 0 0 0 0 0 0 3.1088 0.7529 -4.4760 N 0 0 0 0 0 0 1.9204 0.2719 -4.8871 C 0 0 0 0 0 0 0.7031 0.6032 -4.2691 C 0 0 0 0 0 0 -3.0055 5.9376 -10.8698 H 0 0 0 0 0 0 -1.4004 5.4937 -11.4456 H 0 0 0 0 0 0 -2.7021 4.3061 -11.4640 H 0 0 0 0 0 0 -1.4419 5.5253 -8.9423 H 0 0 0 0 0 0 -1.1387 3.8961 -9.5361 H 0 0 0 0 0 0 -4.8326 3.0714 -6.3549 H 0 0 0 0 0 0 -4.1753 2.3751 -4.0578 H 0 0 0 0 0 0 -0.0817 3.3657 -4.9267 H 0 0 0 0 0 0 -0.7092 4.0504 -7.2038 H 0 0 0 0 0 0 -2.4830 2.8433 1.0101 H 0 0 0 0 0 0 -3.1431 1.2292 0.6660 H 0 0 0 0 0 0 -1.1999 0.2330 1.5288 H 0 0 0 0 0 0 -0.5790 1.8212 1.9560 H 0 0 0 0 0 0 0.3340 0.1061 -0.2503 H 0 0 0 0 0 0 0.9139 1.7491 0.1283 H 0 0 0 0 0 0 2.0170 2.6413 -1.8875 H 0 0 0 0 0 0 4.0868 1.9519 -3.1053 H 0 0 0 0 0 0 1.9394 -0.3929 -5.7380 H 0 0 0 0 0 0 -0.2258 0.1897 -4.6326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC01482574 > -24.6856 > 7.69739e-05 > 1 > ZINC01482574-519 $$$$ ZINC01482574 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.2290 5.0840 -10.9077 C 0 0 0 0 0 0 -1.8646 4.7142 -9.4679 C 0 0 0 0 0 0 -3.3077 4.0732 -8.5734 S 0 0 0 0 0 0 -2.8107 3.5959 -6.9474 C 0 0 0 0 0 0 -3.7443 2.9435 -6.1223 C 0 0 0 0 0 0 -3.3873 2.5479 -4.8189 C 0 0 0 0 0 0 -2.0889 2.7964 -4.3181 C 0 0 0 0 0 0 -1.1605 3.4571 -5.1553 C 0 0 0 0 0 0 -1.5138 3.8537 -6.4602 C 0 0 0 0 0 0 -1.7234 2.3870 -2.9500 C 0 0 0 0 0 0 -0.5488 1.8398 -2.4761 C 0 0 0 0 0 0 -0.7385 1.6719 -1.1294 N 0 0 0 0 0 0 -1.9437 2.0779 -0.7788 C 0 0 0 0 0 0 -2.2525 1.9251 0.6598 C 0 0 0 0 0 0 -0.9610 1.2545 1.1953 C 0 0 0 0 0 0 0.0229 1.1427 -0.0036 C 0 0 0 0 0 0 0.6779 1.4574 -3.1967 C 0 0 0 0 0 0 1.9470 1.8422 -2.7232 C 0 0 0 0 0 0 3.0916 1.4520 -3.4402 C 0 0 0 0 0 0 3.0317 0.7180 -4.5638 N 0 0 0 0 0 0 1.8251 0.3413 -5.0201 C 0 0 0 0 0 0 0.6258 0.6861 -4.3729 C 0 0 0 0 0 0 -3.0033 5.8514 -10.9330 H 0 0 0 0 0 0 -1.3617 5.4688 -11.4447 H 0 0 0 0 0 0 -2.6008 4.2168 -11.4545 H 0 0 0 0 0 0 -1.4799 5.5923 -8.9484 H 0 0 0 0 0 0 -1.0778 3.9590 -9.4676 H 0 0 0 0 0 0 -4.7379 2.7434 -6.4993 H 0 0 0 0 0 0 -4.1245 2.0351 -4.2189 H 0 0 0 0 0 0 -0.1602 3.6703 -4.8054 H 0 0 0 0 0 0 -0.7802 4.3558 -7.0722 H 0 0 0 0 0 0 -2.4274 2.9144 1.0860 H 0 0 0 0 0 0 -3.1390 1.2982 0.7692 H 0 0 0 0 0 0 -1.1824 0.2629 1.5947 H 0 0 0 0 0 0 -0.5239 1.8328 2.0114 H 0 0 0 0 0 0 0.3159 0.1123 -0.2175 H 0 0 0 0 0 0 0.9200 1.7476 0.1411 H 0 0 0 0 0 0 2.0609 2.4427 -1.8338 H 0 0 0 0 0 0 4.0769 1.7392 -3.1034 H 0 0 0 0 0 0 1.8132 -0.2493 -5.9243 H 0 0 0 0 0 0 -0.3126 0.3505 -4.7901 H 0 0 0 0 0 0 -2.5714 2.5271 -1.8733 N 0 3 0 0 0 0 -3.5038 2.9207 -1.9126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC01482574 > 24.7478 > 4.37261e-05 > 1 > ZINC01482574-520 $$$$ ZINC01498200 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.7435 -2.7684 2.8315 C 0 0 0 0 0 0 2.9126 -1.3288 2.3924 C 0 0 0 0 0 0 4.1996 -0.8190 2.1282 C 0 0 0 0 0 0 4.3636 0.5266 1.7433 C 0 0 0 0 0 0 3.2348 1.3618 1.6179 C 0 0 0 0 0 0 1.9393 0.8579 1.8614 C 0 0 0 0 0 0 1.7864 -0.4899 2.2646 C 0 0 0 0 0 0 0.7500 1.7645 1.7238 C 0 0 0 0 0 0 0.8287 2.9643 1.9842 O 0 0 0 0 0 0 -0.3435 1.1719 1.2247 N 0 0 0 0 0 0 -1.5352 1.7794 1.0125 N 0 0 0 0 0 0 -2.4126 1.0286 0.4211 C 0 0 0 0 0 0 -2.2904 -0.2399 -0.1999 N 0 0 0 0 0 0 -3.4448 -0.8753 -0.5246 C 0 0 0 0 0 0 -3.5942 -2.1961 -1.0039 C 0 0 0 0 0 0 -4.8898 -2.6762 -1.3014 C 0 0 0 0 0 0 -6.0240 -1.8504 -1.1213 C 0 0 0 0 0 0 -5.8754 -0.5338 -0.6363 C 0 0 0 0 0 0 -4.5772 -0.0809 -0.3494 C 0 0 0 0 0 0 -4.1657 1.4758 0.2793 S 0 0 0 0 0 0 -1.0404 -0.7269 -0.7911 C 0 0 0 0 0 0 5.7484 1.0796 1.4786 C 0 0 0 0 0 0 2.8285 -2.8413 3.9160 H 0 0 0 0 0 0 1.7688 -3.1572 2.5359 H 0 0 0 0 0 0 3.5087 -3.4034 2.3839 H 0 0 0 0 0 0 5.0652 -1.4575 2.2338 H 0 0 0 0 0 0 3.3548 2.3984 1.3329 H 0 0 0 0 0 0 0.8061 -0.8807 2.4959 H 0 0 0 0 0 0 -0.3018 0.1969 0.9789 H 0 0 0 0 0 0 -2.7413 -2.8444 -1.1397 H 0 0 0 0 0 0 -5.0158 -3.6850 -1.6685 H 0 0 0 0 0 0 -7.0096 -2.2300 -1.3512 H 0 0 0 0 0 0 -6.7314 0.1076 -0.4853 H 0 0 0 0 0 0 -0.5079 -1.3749 -0.0946 H 0 0 0 0 0 0 -1.2186 -1.2893 -1.7078 H 0 0 0 0 0 0 -0.3867 0.0984 -1.0776 H 0 0 0 0 0 0 6.1725 1.4836 2.3981 H 0 0 0 0 0 0 6.4146 0.3020 1.1040 H 0 0 0 0 0 0 5.7130 1.8784 0.7372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC01498200 > 27.5266 > 0.000133838 > 1 > ZINC01498200-521 $$$$ ZINC01501493 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.6237 -2.0218 -0.1640 C 0 0 0 0 0 0 -6.3471 -0.6522 -0.4170 O 0 0 0 0 0 0 -5.0586 -0.2040 -0.2261 C 0 0 0 0 0 0 -4.8103 1.1561 -0.4928 C 0 0 0 0 0 0 -3.5232 1.7019 -0.3248 C 0 0 0 0 0 0 -2.4537 0.8925 0.1127 C 0 0 0 0 0 0 -2.6987 -0.4712 0.3836 C 0 0 0 0 0 0 -3.9867 -1.0172 0.2167 C 0 0 0 0 0 0 -1.1172 1.4711 0.2882 C 0 0 0 0 0 0 0.0709 0.7048 0.0616 C 0 0 0 0 0 0 1.2309 1.4044 0.2684 C 0 0 0 0 0 0 0.8915 3.0453 0.7677 S 0 0 0 0 0 0 -0.8246 2.7582 0.6679 C 0 0 0 0 0 0 2.6354 0.9568 0.1533 C 0 0 0 0 0 0 2.8935 -0.2407 0.0539 O 0 0 0 0 0 0 3.5817 1.9057 0.1259 N 0 0 0 0 0 0 5.0131 1.6641 -0.0067 C 0 0 0 0 0 0 5.6442 1.3912 1.3737 C 0 0 0 0 0 0 7.1676 1.2127 1.2710 C 0 0 0 0 0 0 7.8289 2.4229 0.5927 C 0 0 0 0 0 0 7.2056 2.6916 -0.7862 C 0 0 0 0 0 0 5.6827 2.8753 -0.6840 C 0 0 0 0 0 0 -6.0370 -2.6735 -0.8129 H 0 0 0 0 0 0 -6.4327 -2.2811 0.8782 H 0 0 0 0 0 0 -7.6767 -2.2191 -0.3646 H 0 0 0 0 0 0 -5.6192 1.7861 -0.8327 H 0 0 0 0 0 0 -3.3610 2.7461 -0.5459 H 0 0 0 0 0 0 -1.9015 -1.1101 0.7337 H 0 0 0 0 0 0 -4.1253 -2.0640 0.4382 H 0 0 0 0 0 0 0.0534 -0.3292 -0.2507 H 0 0 0 0 0 0 -1.5163 3.5511 0.9114 H 0 0 0 0 0 0 3.2729 2.8618 0.1984 H 0 0 0 0 0 0 5.1690 0.7893 -0.6428 H 0 0 0 0 0 0 5.4209 2.2130 2.0553 H 0 0 0 0 0 0 5.2021 0.4962 1.8144 H 0 0 0 0 0 0 7.3892 0.3079 0.7031 H 0 0 0 0 0 0 7.5918 1.0632 2.2645 H 0 0 0 0 0 0 8.9012 2.2517 0.4899 H 0 0 0 0 0 0 7.7176 3.3048 1.2253 H 0 0 0 0 0 0 7.4284 1.8600 -1.4564 H 0 0 0 0 0 0 7.6584 3.5771 -1.2335 H 0 0 0 0 0 0 5.2659 3.0231 -1.6813 H 0 0 0 0 0 0 5.4693 3.7844 -0.1199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 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 32 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC01501493 > 6.11305 > 7.32497e-05 > 1 > ZINC01501493-522 $$$$ ZINC01512501 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.3541 -0.1623 1.4781 C 0 0 0 0 0 0 2.0699 0.4012 0.0831 C 0 0 0 0 0 0 0.8042 1.0382 0.0873 O 0 0 0 0 0 0 0.3461 1.6075 -1.0445 C 0 0 0 0 0 0 0.9740 1.6124 -2.1047 O 0 0 0 0 0 0 -0.9989 2.2327 -0.8802 C 0 0 0 0 0 0 -1.6873 2.2140 0.3571 C 0 0 0 0 0 0 -2.9569 2.8122 0.4787 C 0 0 0 0 0 0 -3.5580 3.4414 -0.6323 C 0 0 0 0 0 0 -2.8790 3.4579 -1.8691 C 0 0 0 0 0 0 -1.6093 2.8603 -1.9901 C 0 0 0 0 0 0 -4.7814 4.0099 -0.5165 N 0 0 0 0 0 0 -4.8844 5.3748 -0.1873 C 0 0 0 0 0 0 -6.0838 5.9766 -0.0806 C 0 0 0 0 0 0 -7.3948 5.2286 -0.3059 C 0 0 0 0 0 0 -7.1987 3.8162 -0.6395 N 0 0 0 0 0 0 -5.9987 3.3337 -0.7190 C 0 0 0 0 0 0 -5.8786 1.5711 -1.1444 S 0 0 0 0 0 0 -8.1579 5.8792 -1.4701 C 0 0 0 0 0 0 -8.2419 5.2899 0.9747 C 0 0 0 0 0 0 -3.5986 6.1608 0.0507 C 0 0 0 0 0 0 1.5965 -0.8906 1.7683 H 0 0 0 0 0 0 3.3237 -0.6596 1.5049 H 0 0 0 0 0 0 2.3637 0.6303 2.2266 H 0 0 0 0 0 0 2.0784 -0.4011 -0.6562 H 0 0 0 0 0 0 2.8438 1.1166 -0.1992 H 0 0 0 0 0 0 -1.2529 1.7396 1.2252 H 0 0 0 0 0 0 -3.4734 2.7868 1.4275 H 0 0 0 0 0 0 -3.3341 3.9292 -2.7284 H 0 0 0 0 0 0 -1.1041 2.8829 -2.9457 H 0 0 0 0 0 0 -6.1544 7.0244 0.1730 H 0 0 0 0 0 0 -7.1941 1.3627 -1.2393 H 0 0 0 0 0 0 -9.1072 5.3745 -1.6536 H 0 0 0 0 0 0 -8.3777 6.9280 -1.2686 H 0 0 0 0 0 0 -7.5808 5.8349 -2.3947 H 0 0 0 0 0 0 -7.7254 4.8207 1.8130 H 0 0 0 0 0 0 -8.4647 6.3188 1.2587 H 0 0 0 0 0 0 -9.1931 4.7718 0.8462 H 0 0 0 0 0 0 -3.0045 6.2130 -0.8620 H 0 0 0 0 0 0 -3.8122 7.1828 0.3643 H 0 0 0 0 0 0 -2.9960 5.6992 0.8334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 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 12 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC01512501 > 12.8605 > 9.5749e-05 > 1 > ZINC01512501-523 $$$$ ZINC01658278 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -1.6306 5.9819 2.5583 C 0 0 0 0 0 0 -0.8874 5.9206 1.2015 C 0 0 1 0 0 0 0.5519 5.3541 1.3363 C 0 0 0 0 0 0 0.6564 3.8154 1.0792 C 0 0 0 0 0 0 -0.6795 3.0489 1.3095 C 0 0 1 0 0 0 -0.9475 3.2721 2.3383 H 0 0 0 0 0 0 -1.8250 3.6015 0.4169 C 0 0 2 0 0 0 -1.7772 3.1087 -0.5538 H 0 0 0 0 0 0 -1.6087 5.0953 0.1075 C 0 0 1 0 0 0 -0.8714 5.0595 -0.7000 H 0 0 0 0 0 0 -2.6801 5.9891 -0.5484 C 0 0 0 0 0 0 -2.0523 7.3470 -0.3387 C 0 0 0 0 0 0 -1.0164 7.2981 0.5895 C 0 0 0 0 0 0 -0.3126 8.3643 1.0015 N 0 0 0 0 0 0 -0.6202 9.5449 0.4204 C 0 0 0 0 0 0 -1.6376 9.6905 -0.5507 C 0 0 0 0 0 0 -2.3857 8.5646 -0.9463 C 0 0 0 0 0 0 0.2716 10.9414 0.8962 Cl 0 0 0 0 0 0 -3.1748 3.1991 1.0214 C 0 0 0 0 0 0 -3.1796 1.7133 1.3415 C 0 0 0 0 0 0 -2.0750 0.9379 1.4286 C 0 0 0 0 0 0 -0.6379 1.4863 1.2763 C 0 0 2 0 0 0 0.2227 0.9826 2.4708 C 0 0 0 0 0 0 0.1308 -0.5326 2.7296 C 0 0 0 0 0 0 -1.3212 -0.9948 2.9064 C 0 0 2 0 0 0 -1.3448 -2.0827 2.9892 H 0 0 0 0 0 0 -2.1917 -0.5539 1.7194 C 0 0 0 0 0 0 -1.8328 -0.4615 4.1119 O 0 0 0 0 0 0 -0.0239 0.9765 -0.0503 C 0 0 0 0 0 0 -1.1718 6.7311 3.2045 H 0 0 0 0 0 0 -2.6714 6.2761 2.4221 H 0 0 0 0 0 0 -1.6292 5.0529 3.1179 H 0 0 0 0 0 0 0.9524 5.6112 2.3174 H 0 0 0 0 0 0 1.2053 5.8575 0.6223 H 0 0 0 0 0 0 1.4524 3.4121 1.7037 H 0 0 0 0 0 0 0.9794 3.6563 0.0501 H 0 0 0 0 0 0 -3.6337 5.9360 -0.0225 H 0 0 0 0 0 0 -2.8339 5.7602 -1.6035 H 0 0 0 0 0 0 -1.8397 10.6610 -0.9770 H 0 0 0 0 0 0 -3.1778 8.6380 -1.6769 H 0 0 0 0 0 0 -3.9794 3.4119 0.3172 H 0 0 0 0 0 0 -3.3880 3.7566 1.9334 H 0 0 0 0 0 0 -4.1538 1.2739 1.4976 H 0 0 0 0 0 0 1.2695 1.2487 2.3287 H 0 0 0 0 0 0 -0.0890 1.4891 3.3855 H 0 0 0 0 0 0 0.5897 -1.0775 1.9049 H 0 0 0 0 0 0 0.7128 -0.7907 3.6153 H 0 0 0 0 0 0 -1.8826 -1.0959 0.8256 H 0 0 0 0 0 0 -3.2326 -0.8311 1.8881 H 0 0 0 0 0 0 -2.7237 -0.7545 4.2267 H 0 0 0 0 0 0 0.0119 -0.1106 -0.0961 H 0 0 0 0 0 0 1.0002 1.3260 -0.1785 H 0 0 0 0 0 0 -0.5922 1.3019 -0.9201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC01658278 > 2_R_13_9_3_1 > 5_S_22_7_4_6 > 7_R_9_5_19_8 > 9_R_2_7_11_10 > 22_R_21_5_23_29 > 25_R_28_27_24_26 > 7.98545 > 0.000121871 > 1 > 2_R_13_9_3_1 > 5_S_22_7_4_6 > 7_R_9_5_19_8 > 9_R_2_7_11_10 > 22_R_21_5_23_29 > 25_R_28_27_24_26 > 2_R_13_9_3_1 > 5_S_22_7_4_6 > 7_R_9_5_19_8 > 9_R_2_7_11_10 > 22_R_21_5_23_29 > 25_R_28_27_24_26 > ZINC01658278-524 $$$$ ZINC01661591 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.5997 2.1312 -0.2202 C 0 0 0 0 0 0 -0.1654 1.5779 -0.0997 C 0 0 0 0 0 0 0.7413 2.2876 -1.1420 C 0 0 0 0 0 0 1.9903 1.5228 -1.5192 C 0 0 0 0 0 0 2.2364 0.1234 -1.1558 C 0 0 0 0 0 0 3.3261 -0.5150 -1.6674 C 0 0 0 0 0 0 4.2994 0.2122 -2.4920 C 0 0 0 0 0 0 5.3107 -0.2706 -2.9906 O 0 0 0 0 0 0 3.9902 1.5114 -2.6755 N 0 0 0 0 0 0 4.6243 2.0689 -3.2267 H 0 0 0 0 0 0 2.8602 2.1605 -2.2332 N 0 0 0 0 0 0 3.5853 -2.0038 -1.4394 C 0 0 0 0 0 0 2.5811 -2.6941 -0.4880 C 0 0 1 0 0 0 2.9083 -2.4571 0.5225 H 0 0 0 0 0 0 1.1672 -2.0960 -0.6216 C 0 0 0 0 0 0 1.1941 -0.5938 -0.3006 C 0 0 2 0 0 0 1.5475 -0.5074 0.7273 H 0 0 0 0 0 0 -0.2027 0.0537 -0.3664 C 0 0 0 0 0 0 2.5731 -4.2133 -0.6719 C 0 0 0 0 0 0 2.1043 -4.7557 -1.8914 C 0 0 0 0 0 0 2.0799 -6.1472 -2.1014 C 0 0 0 0 0 0 2.5260 -7.0170 -1.0907 C 0 0 0 0 0 0 2.9960 -6.4904 0.1265 C 0 0 0 0 0 0 3.0236 -5.0983 0.3432 C 0 0 0 0 0 0 3.6166 -4.5301 1.8650 Cl 0 0 0 0 0 0 0.3292 1.8797 1.3336 C 0 0 0 0 0 0 -2.2651 1.6778 0.5158 H 0 0 0 0 0 0 -1.6273 3.2103 -0.0631 H 0 0 0 0 0 0 -2.0262 1.9347 -1.2049 H 0 0 0 0 0 0 0.1741 2.4431 -2.0605 H 0 0 0 0 0 0 1.0066 3.2863 -0.7921 H 0 0 0 0 0 0 4.6037 -2.1556 -1.0783 H 0 0 0 0 0 0 3.5444 -2.4676 -2.4254 H 0 0 0 0 0 0 0.4888 -2.6056 0.0642 H 0 0 0 0 0 0 0.7740 -2.2552 -1.6261 H 0 0 0 0 0 0 -0.8626 -0.4358 0.3520 H 0 0 0 0 0 0 -0.6394 -0.1358 -1.3489 H 0 0 0 0 0 0 1.7628 -4.1008 -2.6795 H 0 0 0 0 0 0 1.7208 -6.5462 -3.0394 H 0 0 0 0 0 0 2.5102 -8.0857 -1.2480 H 0 0 0 0 0 0 3.3407 -7.1575 0.9028 H 0 0 0 0 0 0 1.3771 1.6157 1.4763 H 0 0 0 0 0 0 0.2398 2.9409 1.5697 H 0 0 0 0 0 0 -0.2506 1.3330 2.0784 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 18 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 12 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 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01661591 > 13_R_19_12_15_14 > 16_R_5_18_15_17 > 41.0222 > 8.80543e-05 > 1 > 13_R_19_12_15_14 > 16_R_5_18_15_17 > 13_R_19_12_15_14 > 16_R_5_18_15_17 > ZINC01661591-525 $$$$ ZINC01661591 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.2778 2.3287 -0.8075 C 0 0 0 0 0 0 -0.1382 1.5834 -0.0830 C 0 0 0 0 0 0 1.2219 2.2843 -0.3815 C 0 0 0 0 0 0 2.2339 1.5573 -1.2653 C 0 0 0 0 0 0 2.2760 0.1450 -1.1825 C 0 0 0 0 0 0 3.2825 -0.5575 -1.8952 C 0 0 0 0 0 0 4.1617 0.2389 -2.6615 C 0 0 0 0 0 0 5.1436 -0.3555 -3.3901 O 0 0 0 0 0 0 4.0686 1.5860 -2.7109 N 0 0 0 0 0 0 5.1647 -1.2863 -3.2597 H 0 0 0 0 0 0 3.1293 2.2366 -2.0156 N 0 0 0 0 0 0 3.3033 -2.0826 -1.7955 C 0 0 0 0 0 0 2.5192 -2.6896 -0.6280 C 0 0 1 0 0 0 3.0013 -2.3853 0.3014 H 0 0 0 0 0 0 1.1221 -2.0704 -0.5964 C 0 0 0 0 0 0 1.2198 -0.5641 -0.3336 C 0 0 2 0 0 0 1.5255 -0.4359 0.7058 H 0 0 0 0 0 0 -0.1415 0.1104 -0.5394 C 0 0 0 0 0 0 2.5364 -4.2201 -0.6799 C 0 0 0 0 0 0 1.5218 -4.9288 -1.3676 C 0 0 0 0 0 0 1.5364 -6.3356 -1.4223 C 0 0 0 0 0 0 2.5700 -7.0539 -0.7957 C 0 0 0 0 0 0 3.5916 -6.3614 -0.1210 C 0 0 0 0 0 0 3.5833 -4.9540 -0.0635 C 0 0 0 0 0 0 4.8853 -4.1637 0.7544 Cl 0 0 0 0 0 0 -0.4246 1.6500 1.4336 C 0 0 0 0 0 0 -2.2439 1.8548 -0.6291 H 0 0 0 0 0 0 -1.3567 3.3644 -0.4739 H 0 0 0 0 0 0 -1.1171 2.3480 -1.8865 H 0 0 0 0 0 0 1.0557 3.2729 -0.8116 H 0 0 0 0 0 0 1.7528 2.4783 0.5511 H 0 0 0 0 0 0 4.3414 -2.4103 -1.7315 H 0 0 0 0 0 0 2.9149 -2.4716 -2.7377 H 0 0 0 0 0 0 0.5094 -2.5405 0.1742 H 0 0 0 0 0 0 0.6192 -2.2352 -1.5498 H 0 0 0 0 0 0 -0.9259 -0.4425 -0.0201 H 0 0 0 0 0 0 -0.3927 0.0503 -1.6003 H 0 0 0 0 0 0 0.7189 -4.4079 -1.8661 H 0 0 0 0 0 0 0.7536 -6.8643 -1.9478 H 0 0 0 0 0 0 2.5834 -8.1336 -0.8368 H 0 0 0 0 0 0 4.3917 -6.9111 0.3531 H 0 0 0 0 0 0 0.3359 1.1284 2.0154 H 0 0 0 0 0 0 -0.4500 2.6817 1.7873 H 0 0 0 0 0 0 -1.3875 1.2014 1.6815 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 18 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01661591 > 13_R_19_12_15_14 > 16_R_5_18_15_17 > 34.8937 > 7.52379e-05 > 1 > 13_R_19_12_15_14 > 16_R_5_18_15_17 > 13_R_19_12_15_14 > 16_R_5_18_15_17 > ZINC01661591-526 $$$$ ZINC01669070 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -2.8722 1.9635 2.3719 C 0 0 0 0 0 0 -2.1846 1.0443 1.3423 C 0 0 2 0 0 0 -0.7071 1.4721 1.2151 C 0 0 0 0 0 0 -0.0069 0.9193 -0.0205 C 0 0 0 0 0 0 -0.7146 1.4000 -1.3023 C 0 0 2 0 0 0 -0.8117 2.4853 -1.2359 H 0 0 0 0 0 0 -2.1567 0.8451 -1.3232 C 0 0 1 0 0 0 -2.0506 -0.2306 -1.4693 H 0 0 0 0 0 0 -2.9877 1.0634 -0.0148 C 0 0 1 0 0 0 -3.4976 2.0231 -0.1069 H 0 0 0 0 0 0 -4.0255 -0.0970 0.0938 C 0 0 0 0 0 0 -3.4176 -0.9917 1.1346 C 0 0 0 0 0 0 -2.3797 -0.3806 1.8024 C 0 0 0 0 0 0 -1.7338 -0.9467 2.8332 N 0 0 0 0 0 0 -2.1414 -2.1717 3.1195 C 0 0 0 0 0 0 -3.0939 -2.8838 2.5344 N 0 0 0 0 0 0 -3.7631 -2.2888 1.5262 C 0 0 0 0 0 0 -1.4945 -2.7793 4.1417 N 0 0 0 0 0 0 -2.9331 1.4108 -2.5303 C 0 0 0 0 0 0 -2.1205 1.4324 -3.8033 C 0 0 0 0 0 0 -0.7863 1.2794 -3.8644 C 0 0 0 0 0 0 0.0934 1.0847 -2.6168 C 0 0 1 0 0 0 1.2992 2.0657 -2.6950 C 0 0 0 0 0 0 2.0515 2.0480 -4.0379 C 0 0 0 0 0 0 1.1102 2.2891 -5.2253 C 0 0 1 0 0 0 1.6636 2.1813 -6.1590 H 0 0 0 0 0 0 -0.0669 1.3048 -5.2088 C 0 0 0 0 0 0 0.5006 3.9672 -5.2009 Cl 0 0 0 0 0 0 0.6121 -0.3762 -2.6147 C 0 0 0 0 0 0 -3.9234 1.7024 2.4979 H 0 0 0 0 0 0 -2.3977 1.8734 3.3499 H 0 0 0 0 0 0 -2.8244 3.0104 2.0730 H 0 0 0 0 0 0 -0.1607 1.1852 2.1147 H 0 0 0 0 0 0 -0.6485 2.5599 1.1694 H 0 0 0 0 0 0 0.0065 -0.1699 0.0354 H 0 0 0 0 0 0 1.0322 1.2445 -0.0010 H 0 0 0 0 0 0 -4.9823 0.2725 0.4648 H 0 0 0 0 0 0 -4.2086 -0.6294 -0.8402 H 0 0 0 0 0 0 -4.5640 -2.8379 1.0536 H 0 0 0 0 0 0 -0.6197 -2.3669 4.4153 H 0 0 0 0 0 0 -1.6011 -3.7770 4.2013 H 0 0 0 0 0 0 -3.2528 2.4361 -2.3405 H 0 0 0 0 0 0 -3.8363 0.8264 -2.7061 H 0 0 0 0 0 0 -2.6813 1.5951 -4.7123 H 0 0 0 0 0 0 0.9500 3.0843 -2.5204 H 0 0 0 0 0 0 2.0134 1.8625 -1.8980 H 0 0 0 0 0 0 2.5577 1.0908 -4.1629 H 0 0 0 0 0 0 2.8382 2.8032 -4.0311 H 0 0 0 0 0 0 0.2939 0.3001 -5.4264 H 0 0 0 0 0 0 -0.7634 1.5509 -6.0112 H 0 0 0 0 0 0 -0.2012 -1.0911 -2.4936 H 0 0 0 0 0 0 1.1219 -0.6384 -3.5400 H 0 0 0 0 0 0 1.3308 -0.5556 -1.8157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC01669070 > 2_S_13_9_3_1 > 5_R_22_7_4_6 > 7_S_9_5_19_8 > 9_R_2_7_11_10 > 22_S_21_5_23_29 > 25_S_28_27_24_26 > -97.8255 > 0.000113212 > 1 > 2_S_13_9_3_1 > 5_R_22_7_4_6 > 7_S_9_5_19_8 > 9_R_2_7_11_10 > 22_S_21_5_23_29 > 25_S_28_27_24_26 > 2_S_13_9_3_1 > 5_R_22_7_4_6 > 7_S_9_5_19_8 > 9_R_2_7_11_10 > 22_S_21_5_23_29 > 25_S_28_27_24_26 > ZINC01669070-527 $$$$ ZINC01781790 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 1.6224 3.9335 -0.0086 C 0 0 0 0 0 0 1.5049 2.4048 -0.0266 C 0 0 0 0 0 0 0.0475 1.9250 -0.0011 C 0 0 0 0 0 0 -0.0557 0.1133 -0.0231 S 0 0 0 0 0 0 -1.8535 -0.1331 0.0131 C 0 0 0 0 0 0 -2.1210 -1.5117 0.0002 N 0 0 0 0 0 0 -1.3533 -2.1602 -0.0279 H 0 0 0 0 0 0 -3.3573 -2.0406 0.0202 C 0 0 0 0 0 0 -3.5458 -3.2553 0.0033 O 0 0 0 0 0 0 -4.4488 -1.0282 0.0624 C 0 0 0 0 0 0 -5.8673 -1.2137 0.0939 C 0 0 0 0 0 0 -6.5320 -0.0171 0.1111 C 0 0 0 0 0 0 -5.4447 1.3509 0.1033 S 0 0 0 0 0 0 -4.0612 0.2895 0.0678 C 0 0 0 0 0 0 -2.7752 0.7898 0.0454 N 0 0 0 0 0 0 -7.9825 0.1162 0.1423 C 0 0 0 0 0 0 -8.6463 1.3370 -0.1082 C 0 0 0 0 0 0 -10.0533 1.3986 -0.0907 C 0 0 0 0 0 0 -10.8067 0.2398 0.1763 C 0 0 0 0 0 0 -10.1531 -0.9815 0.4280 C 0 0 0 0 0 0 -8.7442 -1.0475 0.4101 C 0 0 0 0 0 0 -8.0378 -2.3670 0.7212 C 0 0 0 0 0 0 -6.6346 -2.5073 0.0838 C 0 0 0 0 0 0 1.1682 4.3547 0.8889 H 0 0 0 0 0 0 2.6676 4.2436 -0.0274 H 0 0 0 0 0 0 1.1296 4.3784 -0.8738 H 0 0 0 0 0 0 2.0398 1.9922 0.8299 H 0 0 0 0 0 0 2.0015 2.0157 -0.9164 H 0 0 0 0 0 0 -0.4963 2.3179 -0.8613 H 0 0 0 0 0 0 -0.4579 2.2944 0.8924 H 0 0 0 0 0 0 -8.0822 2.2321 -0.3228 H 0 0 0 0 0 0 -10.5536 2.3361 -0.2847 H 0 0 0 0 0 0 -11.8861 0.2882 0.1906 H 0 0 0 0 0 0 -10.7366 -1.8654 0.6404 H 0 0 0 0 0 0 -7.9306 -2.4051 1.8057 H 0 0 0 0 0 0 -8.6639 -3.2148 0.4422 H 0 0 0 0 0 0 -6.7530 -2.8270 -0.9519 H 0 0 0 0 0 0 -6.0867 -3.3057 0.5842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 15 2 0 0 0 5 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 14 2 0 0 0 10 11 1 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC01781790 > -3.9813 > 5.72568e-05 > 1 > ZINC01781790-528 $$$$ ZINC01781790 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 1.1970 4.0700 0.0261 C 0 0 0 0 0 0 1.2926 2.5397 -0.0009 C 0 0 0 0 0 0 -0.0827 1.8606 0.0086 C 0 0 0 0 0 0 0.0790 0.0511 -0.0240 S 0 0 0 0 0 0 -1.6378 -0.5745 -0.0072 C 0 0 0 0 0 0 -1.9497 -1.8405 -0.0218 N 0 0 0 0 0 0 -2.3445 1.4150 0.0322 H 0 0 0 0 0 0 -3.2972 -2.2444 -0.0081 C 0 0 0 0 0 0 -3.6255 -3.4294 -0.0342 O 0 0 0 0 0 0 -4.3558 -1.1711 0.0383 C 0 0 0 0 0 0 -5.7854 -1.2743 0.0720 C 0 0 0 0 0 0 -6.3854 -0.0393 0.0863 C 0 0 0 0 0 0 -5.2303 1.2754 0.0789 S 0 0 0 0 0 0 -3.9295 0.1243 0.0452 C 0 0 0 0 0 0 -2.5874 0.4387 0.0230 N 0 0 0 0 0 0 -7.8270 0.1723 0.1150 C 0 0 0 0 0 0 -8.4238 1.4262 -0.1423 C 0 0 0 0 0 0 -9.8254 1.5641 -0.1268 C 0 0 0 0 0 0 -10.6407 0.4493 0.1448 C 0 0 0 0 0 0 -10.0544 -0.8042 0.4029 C 0 0 0 0 0 0 -8.6513 -0.9466 0.3869 C 0 0 0 0 0 0 -8.0190 -2.3012 0.7039 C 0 0 0 0 0 0 -6.6266 -2.5220 0.0663 C 0 0 0 0 0 0 0.6832 4.4195 0.9222 H 0 0 0 0 0 0 2.1903 4.5201 0.0186 H 0 0 0 0 0 0 0.6566 4.4490 -0.8419 H 0 0 0 0 0 0 1.8729 2.1988 0.8577 H 0 0 0 0 0 0 1.8465 2.2280 -0.8876 H 0 0 0 0 0 0 -0.6580 2.1815 -0.8606 H 0 0 0 0 0 0 -0.6313 2.1521 0.9050 H 0 0 0 0 0 0 -7.8140 2.2894 -0.3614 H 0 0 0 0 0 0 -10.2747 2.5260 -0.3262 H 0 0 0 0 0 0 -11.7160 0.5560 0.1575 H 0 0 0 0 0 0 -10.6855 -1.6543 0.6184 H 0 0 0 0 0 0 -7.9138 -2.3406 1.7886 H 0 0 0 0 0 0 -8.6914 -3.1143 0.4290 H 0 0 0 0 0 0 -6.7634 -2.8389 -0.9680 H 0 0 0 0 0 0 -6.1284 -3.3486 0.5722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC01781790 > 3.106 > 9.22455e-05 > 1 > ZINC01781790-529 $$$$ ZINC01781790 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 1.3443 4.0086 0.0735 C 0 0 0 0 0 0 1.3315 2.4773 0.0011 C 0 0 0 0 0 0 -0.0889 1.8970 0.0252 C 0 0 0 0 0 0 -0.0618 0.0823 -0.0620 S 0 0 0 0 0 0 -1.7927 -0.3491 -0.0121 C 0 0 0 0 0 0 -2.0321 -1.6545 -0.0491 N 0 0 0 0 0 0 -4.4706 -3.5912 -0.1480 H 0 0 0 0 0 0 -3.3038 -2.0836 -0.0155 C 0 0 0 0 0 0 -3.5473 -3.4218 -0.0718 O 0 0 0 0 0 0 -4.3710 -1.1574 0.0634 C 0 0 0 0 0 0 -5.8191 -1.2844 0.1273 C 0 0 0 0 0 0 -6.4178 -0.0481 0.1621 C 0 0 0 0 0 0 -5.3166 1.3021 0.1574 S 0 0 0 0 0 0 -3.9474 0.2080 0.0859 C 0 0 0 0 0 0 -2.6623 0.6549 0.0509 N 0 0 0 0 0 0 -7.8639 0.1461 0.2171 C 0 0 0 0 0 0 -8.4795 1.3930 -0.0352 C 0 0 0 0 0 0 -9.8815 1.5186 0.0067 C 0 0 0 0 0 0 -10.6815 0.3986 0.2996 C 0 0 0 0 0 0 -10.0790 -0.8479 0.5519 C 0 0 0 0 0 0 -8.6751 -0.9777 0.5093 C 0 0 0 0 0 0 -8.0280 -2.3252 0.8169 C 0 0 0 0 0 0 -6.6558 -2.5363 0.1361 C 0 0 0 0 0 0 0.8745 4.3644 0.9910 H 0 0 0 0 0 0 2.3657 4.3898 0.0544 H 0 0 0 0 0 0 0.8104 4.4481 -0.7696 H 0 0 0 0 0 0 1.9045 2.0709 0.8356 H 0 0 0 0 0 0 1.8410 2.1538 -0.9075 H 0 0 0 0 0 0 -0.6673 2.2817 -0.8157 H 0 0 0 0 0 0 -0.6036 2.1982 0.9384 H 0 0 0 0 0 0 -7.8863 2.2639 -0.2705 H 0 0 0 0 0 0 -10.3432 2.4757 -0.1883 H 0 0 0 0 0 0 -11.7571 0.4963 0.3328 H 0 0 0 0 0 0 -10.6992 -1.7017 0.7834 H 0 0 0 0 0 0 -7.8933 -2.3590 1.8987 H 0 0 0 0 0 0 -8.7044 -3.1427 0.5647 H 0 0 0 0 0 0 -6.8302 -2.8449 -0.8957 H 0 0 0 0 0 0 -6.1449 -3.3646 0.6260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC01781790 > -40.7818 > 8.52806e-05 > 1 > ZINC01781790-530 $$$$ ZINC01787234 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.5447 2.8061 1.7656 C 0 0 0 0 0 0 0.8620 1.7302 0.7498 C 0 0 0 0 0 0 1.9416 0.8538 0.9612 C 0 0 0 0 0 0 2.2488 -0.1577 0.0254 C 0 0 0 0 0 0 1.4607 -0.2904 -1.1508 C 0 0 0 0 0 0 0.3764 0.6035 -1.3759 C 0 0 0 0 0 0 0.0870 1.5984 -0.4177 C 0 0 0 0 0 0 -0.4825 0.5376 -2.5739 N 0 3 0 0 0 0 -0.0309 0.9359 -3.6467 O 0 0 0 0 0 0 -1.6652 0.2375 -2.4055 O 0 5 0 0 0 0 3.4267 -1.0860 0.3125 C 0 0 0 0 0 0 3.0652 -2.0677 1.8032 S 0 0 0 0 0 0 4.3083 -3.3706 1.6144 C 0 0 0 0 0 0 5.6383 -2.9260 2.2071 C 0 0 0 0 0 0 5.9996 -3.4083 3.4830 C 0 0 0 0 0 0 7.2114 -3.0231 4.0914 C 0 0 0 0 0 0 8.0771 -2.1335 3.4162 C 0 0 0 0 0 0 7.7159 -1.6444 2.1445 C 0 0 0 0 0 0 6.5067 -2.0334 1.5298 C 0 0 0 0 0 0 6.1712 -1.4563 0.1615 C 0 0 0 0 0 0 4.9665 -0.1137 0.3197 S 0 0 0 0 0 0 9.3841 -1.6848 4.0432 C 0 0 0 0 0 0 7.5582 -3.5612 5.4672 C 0 0 0 0 0 0 0.7690 2.4584 2.7743 H 0 0 0 0 0 0 1.1420 3.6954 1.5649 H 0 0 0 0 0 0 -0.5099 3.0789 1.7276 H 0 0 0 0 0 0 2.5491 0.9424 1.8494 H 0 0 0 0 0 0 -0.7433 2.2621 -0.6005 H 0 0 0 0 0 0 3.5198 -1.7964 -0.5058 H 0 0 0 0 0 0 4.4078 -3.6630 0.5694 H 0 0 0 0 0 0 3.9490 -4.2541 2.1415 H 0 0 0 0 0 0 5.3282 -4.0752 4.0037 H 0 0 0 0 0 0 8.3678 -0.9514 1.6332 H 0 0 0 0 0 0 5.8101 -2.2225 -0.5239 H 0 0 0 0 0 0 7.0718 -1.0451 -0.2939 H 0 0 0 0 0 0 9.1954 -1.1652 4.9826 H 0 0 0 0 0 0 10.0267 -2.5426 4.2406 H 0 0 0 0 0 0 9.9261 -1.0033 3.3873 H 0 0 0 0 0 0 7.6602 -2.7428 6.1798 H 0 0 0 0 0 0 6.7836 -4.2327 5.8380 H 0 0 0 0 0 0 8.4958 -4.1160 5.4346 H 0 0 0 0 0 0 1.7391 -1.2876 -2.0504 O 0 5 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 11 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M CHG 3 8 1 10 -1 42 -1 M END > ZINC01787234 > 46.4076 > 8.55008e-05 > 1 > ZINC01787234-531 $$$$ ZINC01834693 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -7.4231 -0.5866 1.4728 C 0 0 0 0 0 0 -6.9811 0.5581 2.0161 C 0 0 0 0 0 0 -5.8090 1.3599 1.4919 C 0 0 0 0 0 0 -6.3305 2.9702 0.8428 S 0 0 0 0 0 0 -4.7367 3.6528 0.3129 C 0 0 0 0 0 0 -4.9045 4.9097 -0.2364 N 0 0 0 0 0 0 -5.8311 5.2948 -0.3094 H 0 0 0 0 0 0 -3.9033 5.6556 -0.7306 C 0 0 0 0 0 0 -4.1962 6.7297 -1.2526 O 0 0 0 0 0 0 -2.5394 5.0802 -0.6088 C 0 0 0 0 0 0 -2.4345 3.8258 -0.0769 C 0 0 0 0 0 0 -3.5619 3.1271 0.3848 N 0 0 0 0 0 0 -1.1386 3.1272 0.0509 C 0 0 0 0 0 0 -1.0696 1.7802 0.4885 C 0 0 0 0 0 0 0.1639 1.1099 0.5910 C 0 0 0 0 0 0 1.3529 1.7775 0.2539 C 0 0 0 0 0 0 1.2994 3.1124 -0.1833 C 0 0 0 0 0 0 0.0623 3.7848 -0.2866 C 0 0 0 0 0 0 0.0694 5.2263 -0.7446 C 0 0 0 0 0 0 -1.3034 5.9015 -1.0759 C 0 0 0 0 0 0 -1.3424 6.1809 -2.5990 C 0 0 0 0 0 0 -0.5592 7.4828 -2.8353 C 0 0 0 0 0 0 -0.3625 8.1333 -1.4599 C 0 0 0 0 0 0 -1.2505 7.3407 -0.4959 C 0 0 0 0 0 0 -6.9502 -1.0170 0.6016 H 0 0 0 0 0 0 -8.2690 -1.1112 1.8932 H 0 0 0 0 0 0 -7.4823 0.9607 2.8850 H 0 0 0 0 0 0 -5.2987 0.8088 0.7006 H 0 0 0 0 0 0 -5.0872 1.5098 2.2957 H 0 0 0 0 0 0 -1.9671 1.2397 0.7490 H 0 0 0 0 0 0 0.1948 0.0837 0.9266 H 0 0 0 0 0 0 2.3028 1.2684 0.3307 H 0 0 0 0 0 0 2.2166 3.6235 -0.4383 H 0 0 0 0 0 0 0.5648 5.7626 0.0652 H 0 0 0 0 0 0 0.7584 5.3099 -1.5862 H 0 0 0 0 0 0 -0.9475 5.3496 -3.1850 H 0 0 0 0 0 0 -2.3611 6.3342 -2.9535 H 0 0 0 0 0 0 -1.1120 8.1419 -3.5063 H 0 0 0 0 0 0 0.4054 7.2819 -3.3031 H 0 0 0 0 0 0 -0.6133 9.1949 -1.4657 H 0 0 0 0 0 0 0.6824 8.0499 -1.1584 H 0 0 0 0 0 0 -2.2207 7.8304 -0.4800 H 0 0 0 0 0 0 -0.8875 7.3790 0.5320 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 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 20 1 0 0 0 10 11 2 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 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 19 35 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC01834693 > 15.5642 > 9.54463e-05 > 1 > ZINC01834693-532 $$$$ ZINC01834693 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -7.2340 -0.3706 1.1171 C 0 0 0 0 0 0 -6.7776 0.7116 1.7661 C 0 0 0 0 0 0 -5.6271 1.5739 1.2922 C 0 0 0 0 0 0 -6.1806 3.2416 0.8381 S 0 0 0 0 0 0 -4.6590 4.0264 0.3395 C 0 0 0 0 0 0 -4.7675 5.2820 -0.0495 N 0 0 0 0 0 0 -2.9710 7.4867 -1.2083 H 0 0 0 0 0 0 -3.6443 5.8981 -0.4286 C 0 0 0 0 0 0 -3.7925 7.1776 -0.8597 O 0 0 0 0 0 0 -2.3803 5.2584 -0.4047 C 0 0 0 0 0 0 -2.4113 3.9064 0.0152 C 0 0 0 0 0 0 -3.5539 3.3035 0.3881 N 0 0 0 0 0 0 -1.1889 3.0772 0.0642 C 0 0 0 0 0 0 -1.2369 1.6655 0.1549 C 0 0 0 0 0 0 -0.0560 0.8988 0.1832 C 0 0 0 0 0 0 1.1957 1.5366 0.1203 C 0 0 0 0 0 0 1.2614 2.9389 0.0305 C 0 0 0 0 0 0 0.0753 3.7033 0.0008 C 0 0 0 0 0 0 0.1549 5.2162 -0.0760 C 0 0 0 0 0 0 -1.0267 5.8874 -0.8313 C 0 0 0 0 0 0 -0.8408 5.7329 -2.3554 C 0 0 0 0 0 0 -1.4456 6.9845 -2.9874 C 0 0 0 0 0 0 -1.1560 8.1048 -1.9851 C 0 0 0 0 0 0 -0.9224 7.4232 -0.6237 C 0 0 0 0 0 0 -6.7887 -0.6988 0.1891 H 0 0 0 0 0 0 -8.0636 -0.9429 1.5058 H 0 0 0 0 0 0 -7.2501 1.0164 2.6892 H 0 0 0 0 0 0 -5.1437 1.1152 0.4288 H 0 0 0 0 0 0 -4.8802 1.6431 2.0837 H 0 0 0 0 0 0 -2.1929 1.1642 0.2010 H 0 0 0 0 0 0 -0.1133 -0.1778 0.2532 H 0 0 0 0 0 0 2.1036 0.9510 0.1435 H 0 0 0 0 0 0 2.2262 3.4236 -0.0117 H 0 0 0 0 0 0 0.1610 5.5655 0.9579 H 0 0 0 0 0 0 1.1148 5.5196 -0.4973 H 0 0 0 0 0 0 0.2215 5.7182 -2.6054 H 0 0 0 0 0 0 -1.2626 4.8071 -2.7507 H 0 0 0 0 0 0 -2.5190 6.8508 -3.1264 H 0 0 0 0 0 0 -1.0236 7.1922 -3.9719 H 0 0 0 0 0 0 -1.9531 8.8494 -1.9580 H 0 0 0 0 0 0 -0.2497 8.6346 -2.2841 H 0 0 0 0 0 0 -1.5599 7.7989 0.1779 H 0 0 0 0 0 0 0.0896 7.6908 -0.3128 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 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 19 35 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC01834693 > -60.2206 > 8.1857e-05 > 1 > ZINC01834693-533 $$$$ ZINC01834693 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -7.2340 -0.3706 1.1171 C 0 0 0 0 0 0 -6.7776 0.7116 1.7661 C 0 0 0 0 0 0 -5.6271 1.5739 1.2922 C 0 0 0 0 0 0 -6.1806 3.2416 0.8381 S 0 0 0 0 0 0 -4.6590 4.0264 0.3395 C 0 0 0 0 0 0 -4.7675 5.2820 -0.0495 N 0 0 0 0 0 0 -2.9710 7.4867 -1.2083 H 0 0 0 0 0 0 -3.6443 5.8981 -0.4286 C 0 0 0 0 0 0 -3.7925 7.1776 -0.8597 O 0 0 0 0 0 0 -2.3803 5.2584 -0.4047 C 0 0 0 0 0 0 -2.4113 3.9064 0.0152 C 0 0 0 0 0 0 -3.5539 3.3035 0.3881 N 0 0 0 0 0 0 -1.1889 3.0772 0.0642 C 0 0 0 0 0 0 -1.2369 1.6655 0.1549 C 0 0 0 0 0 0 -0.0560 0.8988 0.1832 C 0 0 0 0 0 0 1.1957 1.5366 0.1203 C 0 0 0 0 0 0 1.2614 2.9389 0.0305 C 0 0 0 0 0 0 0.0753 3.7033 0.0008 C 0 0 0 0 0 0 0.1549 5.2162 -0.0760 C 0 0 0 0 0 0 -1.0267 5.8874 -0.8313 C 0 0 0 0 0 0 -0.8408 5.7329 -2.3554 C 0 0 0 0 0 0 -1.4456 6.9845 -2.9874 C 0 0 0 0 0 0 -1.1560 8.1048 -1.9851 C 0 0 0 0 0 0 -0.9224 7.4232 -0.6237 C 0 0 0 0 0 0 -6.7887 -0.6988 0.1891 H 0 0 0 0 0 0 -8.0636 -0.9429 1.5058 H 0 0 0 0 0 0 -7.2501 1.0164 2.6892 H 0 0 0 0 0 0 -5.1437 1.1152 0.4288 H 0 0 0 0 0 0 -4.8802 1.6431 2.0837 H 0 0 0 0 0 0 -2.1929 1.1642 0.2010 H 0 0 0 0 0 0 -0.1133 -0.1778 0.2532 H 0 0 0 0 0 0 2.1036 0.9510 0.1435 H 0 0 0 0 0 0 2.2262 3.4236 -0.0117 H 0 0 0 0 0 0 0.1610 5.5655 0.9579 H 0 0 0 0 0 0 1.1148 5.5196 -0.4973 H 0 0 0 0 0 0 0.2215 5.7182 -2.6054 H 0 0 0 0 0 0 -1.2626 4.8071 -2.7507 H 0 0 0 0 0 0 -2.5190 6.8508 -3.1264 H 0 0 0 0 0 0 -1.0236 7.1922 -3.9719 H 0 0 0 0 0 0 -1.9531 8.8494 -1.9580 H 0 0 0 0 0 0 -0.2497 8.6346 -2.2841 H 0 0 0 0 0 0 -1.5599 7.7989 0.1779 H 0 0 0 0 0 0 0.0896 7.6908 -0.3128 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 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 19 35 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC01834693 > -60.2206 > 8.1857e-05 > 1 > ZINC01834693-534 $$$$ ZINC01861895 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.4244 5.7281 -0.2733 C 0 0 0 0 0 0 -2.5005 4.2254 -0.0982 C 0 0 0 0 0 0 -3.7504 3.5730 -0.1125 C 0 0 0 0 0 0 -3.8193 2.1760 0.0495 C 0 0 0 0 0 0 -2.6398 1.4261 0.2216 C 0 0 0 0 0 0 -1.3845 2.0715 0.2289 C 0 0 0 0 0 0 -1.3196 3.4736 0.0734 C 0 0 0 0 0 0 -0.1571 1.2791 0.4197 C 0 0 0 0 0 0 0.8805 1.7330 1.1596 C 0 0 0 0 0 0 2.1069 0.9521 1.2824 C 0 0 0 0 0 0 3.3361 1.5726 2.2299 S 0 0 0 0 0 0 2.1470 -0.3406 0.5317 C 0 0 0 0 0 0 3.2665 -1.2083 0.5527 C 0 0 0 0 0 0 3.2772 -2.4213 -0.1735 C 0 0 0 0 0 0 2.1382 -2.7653 -0.9348 C 0 0 0 0 0 0 1.0163 -1.9195 -0.9692 C 0 0 0 0 0 0 1.0171 -0.7160 -0.2407 C 0 0 0 0 0 0 -0.0663 0.0840 -0.2807 N 0 0 0 0 0 0 -0.8357 -0.1721 -0.8843 H 0 0 0 0 0 0 4.3582 -3.2387 -0.1419 N 0 0 0 0 0 0 5.6400 -2.9252 0.4853 C 0 0 0 0 0 0 6.6202 -4.0084 0.0397 C 0 0 0 0 0 0 5.7193 -5.2095 -0.2036 C 0 0 0 0 0 0 4.4308 -4.5758 -0.7249 C 0 0 0 0 0 0 -2.2936 5.9778 -1.3264 H 0 0 0 0 0 0 -3.3350 6.2100 0.0840 H 0 0 0 0 0 0 -1.5847 6.1424 0.2854 H 0 0 0 0 0 0 -4.6605 4.1406 -0.2444 H 0 0 0 0 0 0 -4.7789 1.6800 0.0470 H 0 0 0 0 0 0 -2.7051 0.3573 0.3631 H 0 0 0 0 0 0 -0.3628 3.9752 0.0722 H 0 0 0 0 0 0 0.8012 2.6791 1.6762 H 0 0 0 0 0 0 4.1286 -0.9376 1.1412 H 0 0 0 0 0 0 2.1090 -3.6791 -1.5079 H 0 0 0 0 0 0 0.1587 -2.2058 -1.5594 H 0 0 0 0 0 0 5.9994 -1.9345 0.2021 H 0 0 0 0 0 0 5.5188 -2.9435 1.5697 H 0 0 0 0 0 0 7.4040 -4.1994 0.7733 H 0 0 0 0 0 0 7.0974 -3.7103 -0.8949 H 0 0 0 0 0 0 5.5226 -5.7187 0.7409 H 0 0 0 0 0 0 6.1469 -5.9349 -0.8962 H 0 0 0 0 0 0 3.5636 -5.1820 -0.4589 H 0 0 0 0 0 0 4.4628 -4.4872 -1.8120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC01861895 > 11.4201 > 8.31532e-05 > 1 > ZINC01861895-535 $$$$ ZINC01909449 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.9295 -0.4550 -0.5783 C 0 0 0 0 0 0 -6.3582 0.2838 0.4926 O 0 0 0 0 0 0 -5.0617 0.7260 0.3670 C 0 0 0 0 0 0 -4.5426 1.4743 1.4425 C 0 0 0 0 0 0 -3.2266 1.9727 1.4087 C 0 0 0 0 0 0 -2.4144 1.7149 0.2869 C 0 0 0 0 0 0 -2.9184 0.9692 -0.7989 C 0 0 0 0 0 0 -4.2373 0.4757 -0.7585 C 0 0 0 0 0 0 -1.0689 2.2415 0.2333 N 0 3 0 0 0 0 0.0376 1.4783 0.1234 C 0 0 0 0 0 0 0.0734 -0.0278 0.0824 C 0 0 0 0 0 0 0.6061 -0.5057 -1.2768 C 0 0 0 0 0 0 2.1350 -0.4112 -1.4182 C 0 0 0 0 0 0 2.6937 1.0208 -1.4453 C 0 0 0 0 0 0 2.5230 1.7795 -0.1214 C 0 0 0 0 0 0 1.1396 2.2411 0.0521 N 0 0 0 0 0 0 0.8030 3.6631 0.1461 C 0 0 0 0 0 0 -0.7328 3.6815 0.2890 C 0 0 1 0 0 0 -1.3514 4.5123 -0.8445 C 0 0 0 0 0 0 -1.5799 3.9397 -2.1204 C 0 0 0 0 0 0 -2.1357 4.7055 -3.1643 C 0 0 0 0 0 0 -2.4568 6.0579 -2.9552 C 0 0 0 0 0 0 -2.2126 6.6470 -1.7026 C 0 0 0 0 0 0 -1.6577 5.8839 -0.6559 C 0 0 0 0 0 0 -2.9878 6.7908 -3.9590 F 0 0 0 0 0 0 -0.9933 4.2640 1.5490 O 0 0 0 0 0 0 -6.9582 0.1311 -1.4978 H 0 0 0 0 0 0 -6.3864 -1.3839 -0.7572 H 0 0 0 0 0 0 -7.9565 -0.7189 -0.3251 H 0 0 0 0 0 0 -5.1688 1.6645 2.3034 H 0 0 0 0 0 0 -2.8538 2.5357 2.2524 H 0 0 0 0 0 0 -2.3091 0.7736 -1.6688 H 0 0 0 0 0 0 -4.5994 -0.0910 -1.6037 H 0 0 0 0 0 0 0.7018 -0.4000 0.8933 H 0 0 0 0 0 0 -0.9136 -0.4510 0.2656 H 0 0 0 0 0 0 0.3249 -1.5528 -1.4032 H 0 0 0 0 0 0 0.1131 0.0330 -2.0866 H 0 0 0 0 0 0 2.6195 -0.9849 -0.6260 H 0 0 0 0 0 0 2.4223 -0.9057 -2.3481 H 0 0 0 0 0 0 3.7585 0.9740 -1.6807 H 0 0 0 0 0 0 2.2394 1.5806 -2.2644 H 0 0 0 0 0 0 2.8179 1.1575 0.7249 H 0 0 0 0 0 0 3.1854 2.6467 -0.1130 H 0 0 0 0 0 0 1.3115 4.1142 0.9997 H 0 0 0 0 0 0 1.1369 4.1801 -0.7546 H 0 0 0 0 0 0 -1.3294 2.9100 -2.3258 H 0 0 0 0 0 0 -2.3155 4.2649 -4.1350 H 0 0 0 0 0 0 -2.4485 7.6916 -1.5539 H 0 0 0 0 0 0 -1.4633 6.3835 0.2828 H 0 0 0 0 0 0 -1.7672 4.8063 1.4727 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 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 26 50 1 0 0 0 M CHG 1 9 1 M END > ZINC01909449 > 18_S_26_9_17_19 > 70.1095 > 6.63232e-05 > 1 > 18_S_26_9_17_19 > 18_S_26_9_17_19 > ZINC01909449-536 $$$$ ZINC01909452 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.1044 2.3755 7.8597 C 0 0 0 0 0 0 0.9800 1.0608 7.3354 O 0 0 0 0 0 0 0.2632 0.8823 6.1748 C 0 0 0 0 0 0 0.1378 -0.4416 5.7072 C 0 0 0 0 0 0 -0.5781 -0.7276 4.5295 C 0 0 0 0 0 0 -1.1675 0.3253 3.8040 C 0 0 0 0 0 0 -1.0611 1.6547 4.2606 C 0 0 0 0 0 0 -0.3448 1.9325 5.4417 C 0 0 0 0 0 0 -1.9264 0.0394 2.6101 N 0 3 0 0 0 0 -1.6264 0.5127 1.3836 C 0 0 0 0 0 0 -0.4012 1.3190 1.0305 C 0 0 0 0 0 0 0.4567 0.5643 0.0034 C 0 0 0 0 0 0 -0.0743 0.6239 -1.4379 C 0 0 0 0 0 0 -1.3815 -0.1488 -1.6673 C 0 0 0 0 0 0 -2.5894 0.4604 -0.9449 C 0 0 0 0 0 0 -2.5670 0.1563 0.4924 N 0 0 0 0 0 0 -3.6079 -0.6616 1.1234 C 0 0 0 0 0 0 -3.1703 -0.7506 2.6028 C 0 0 2 0 0 0 -4.1992 -0.1410 3.5643 C 0 0 0 0 0 0 -4.7524 1.1364 3.3010 C 0 0 0 0 0 0 -5.6785 1.7159 4.1908 C 0 0 0 0 0 0 -6.0561 1.0341 5.3609 C 0 0 0 0 0 0 -5.5026 -0.2268 5.6436 C 0 0 0 0 0 0 -4.5772 -0.8104 4.7554 C 0 0 0 0 0 0 -6.9420 1.5941 6.2143 F 0 0 0 0 0 0 -2.9721 -2.1267 2.8587 O 0 0 0 0 0 0 1.6267 3.0348 7.1651 H 0 0 0 0 0 0 0.1306 2.8028 8.1025 H 0 0 0 0 0 0 1.6867 2.3415 8.7807 H 0 0 0 0 0 0 0.5963 -1.2453 6.2666 H 0 0 0 0 0 0 -0.6653 -1.7514 4.1935 H 0 0 0 0 0 0 -1.5309 2.4644 3.7217 H 0 0 0 0 0 0 -0.2783 2.9587 5.7717 H 0 0 0 0 0 0 0.2111 1.5052 1.9118 H 0 0 0 0 0 0 -0.6961 2.2984 0.6506 H 0 0 0 0 0 0 0.5925 -0.4712 0.3187 H 0 0 0 0 0 0 1.4553 1.0053 0.0069 H 0 0 0 0 0 0 -0.1900 1.6621 -1.7539 H 0 0 0 0 0 0 0.6875 0.2043 -2.0978 H 0 0 0 0 0 0 -1.5918 -0.1683 -2.7381 H 0 0 0 0 0 0 -1.2514 -1.1927 -1.3765 H 0 0 0 0 0 0 -2.6272 1.5399 -1.0968 H 0 0 0 0 0 0 -3.5071 0.0556 -1.3746 H 0 0 0 0 0 0 -4.5875 -0.2007 0.9952 H 0 0 0 0 0 0 -3.6376 -1.6382 0.6375 H 0 0 0 0 0 0 -4.4741 1.6934 2.4185 H 0 0 0 0 0 0 -6.1040 2.6885 3.9868 H 0 0 0 0 0 0 -5.7877 -0.7393 6.5518 H 0 0 0 0 0 0 -4.1551 -1.7688 5.0233 H 0 0 0 0 0 0 -3.8131 -2.5298 3.0286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 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 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 26 50 1 0 0 0 M CHG 1 9 1 M END > ZINC01909452 > 18_R_26_9_17_19 > 70.4358 > 4.8003e-05 > 1 > 18_R_26_9_17_19 > 18_R_26_9_17_19 > ZINC01909452-537 $$$$ ZINC01913374 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.4264 8.8669 0.3353 C 0 0 0 0 0 0 0.9521 7.4144 0.2404 C 0 0 0 0 0 0 0.1255 7.1180 1.3566 O 0 0 0 0 0 0 -0.3699 5.8751 1.4966 C 0 0 0 0 0 0 -0.2097 4.9702 0.6813 O 0 0 0 0 0 0 -1.1853 5.7366 2.7355 C 0 0 0 0 0 0 -2.2283 6.6799 2.7955 C 0 0 0 0 0 0 -3.2188 5.5978 4.6302 C 0 0 0 0 0 0 -4.3193 5.5731 5.5147 C 0 0 0 0 0 0 -4.4616 4.5139 6.4273 C 0 0 0 0 0 0 -3.5137 3.4827 6.4281 C 0 0 0 0 0 0 -2.4174 3.5239 5.5497 C 0 0 0 0 0 0 -2.1958 4.5965 4.6426 C 0 0 0 0 0 0 -1.0574 4.7173 3.7505 C 0 0 0 0 0 0 0.1165 3.9821 3.8815 N 0 0 0 0 0 0 1.4252 4.3914 3.3272 C 0 0 0 0 0 0 2.5376 3.5663 3.9813 C 0 0 2 0 0 0 1.7803 2.2774 4.1984 C 0 0 0 0 0 0 0.4744 2.8419 4.7464 C 0 0 1 0 0 0 -0.2397 2.0260 4.6575 H 0 0 0 0 0 0 0.7438 3.2580 6.2247 C 0 0 0 0 0 0 1.8755 4.3102 6.4190 C 0 0 0 0 0 0 2.9948 4.1367 5.3501 C 0 0 0 0 0 0 2.4942 4.1163 7.8195 C 0 0 0 0 0 0 1.3059 5.7488 6.3956 C 0 0 0 0 0 0 3.7479 3.3881 3.0489 C 0 0 0 0 0 0 -3.6559 2.4386 7.2724 F 0 0 0 0 0 0 2.0672 9.1191 -0.5102 H 0 0 0 0 0 0 0.5852 9.5603 0.3313 H 0 0 0 0 0 0 2.0004 9.0361 1.2468 H 0 0 0 0 0 0 1.8106 6.7407 0.2244 H 0 0 0 0 0 0 0.3969 7.2587 -0.6860 H 0 0 0 0 0 0 -2.3515 7.4795 2.0741 H 0 0 0 0 0 0 -5.0803 6.3410 5.5132 H 0 0 0 0 0 0 -5.2995 4.4681 7.1111 H 0 0 0 0 0 0 -1.7931 2.6616 5.6153 H 0 0 0 0 0 0 1.6184 5.4598 3.4303 H 0 0 0 0 0 0 1.4432 4.1485 2.2658 H 0 0 0 0 0 0 1.6074 1.7526 3.2565 H 0 0 0 0 0 0 2.2816 1.5849 4.8769 H 0 0 0 0 0 0 1.0152 2.3456 6.7591 H 0 0 0 0 0 0 -0.1471 3.6092 6.7380 H 0 0 0 0 0 0 3.7524 3.4549 5.7409 H 0 0 0 0 0 0 3.5217 5.0808 5.2042 H 0 0 0 0 0 0 3.2918 4.8366 8.0076 H 0 0 0 0 0 0 1.7512 4.2389 8.6087 H 0 0 0 0 0 0 2.9273 3.1218 7.9371 H 0 0 0 0 0 0 0.8404 6.0130 5.4510 H 0 0 0 0 0 0 0.5543 5.8895 7.1730 H 0 0 0 0 0 0 2.0907 6.4846 6.5770 H 0 0 0 0 0 0 4.4927 2.7244 3.4896 H 0 0 0 0 0 0 4.2358 4.3422 2.8471 H 0 0 0 0 0 0 3.4590 2.9577 2.0892 H 0 0 0 0 0 0 -3.1705 6.6008 3.7446 N 0 3 0 0 0 0 -3.9152 7.2998 3.7492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 33 1 0 0 0 7 54 2 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 8 54 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01913374 > 17_S_16_18_23_26 > 19_R_15_18_21_20 > 86.9696 > 0.000111926 > 1 > 17_S_16_18_23_26 > 19_R_15_18_21_20 > 17_S_16_18_23_26 > 19_R_15_18_21_20 > ZINC01913374-538 $$$$ ZINC01927608 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.7414 5.2084 0.5565 C 0 0 0 0 0 0 -0.2153 3.8437 0.2547 C 0 0 0 0 0 0 1.0992 3.5141 0.0127 C 0 0 0 0 0 0 1.2546 2.0902 -0.2529 C 0 0 0 0 0 0 2.3609 1.2598 -0.5667 C 0 0 0 0 0 0 2.1793 -0.0614 -0.7565 N 0 0 0 0 0 0 0.9558 -0.5707 -0.6505 C 0 0 0 0 0 0 -0.1812 0.0595 -0.3721 N 0 0 0 0 0 0 0.0115 1.3939 -0.1807 C 0 0 0 0 0 0 -1.3077 2.4885 0.1930 S 0 0 0 0 0 0 3.6085 1.7498 -0.6894 N 0 0 0 0 0 0 4.8502 1.0317 -0.9194 C 0 0 0 0 0 0 5.3663 0.3832 0.3797 C 0 0 0 0 0 0 6.6993 -0.3460 0.1494 C 0 0 0 0 0 0 7.7563 0.5972 -0.4468 C 0 0 0 0 0 0 7.2446 1.2514 -1.7400 C 0 0 0 0 0 0 5.9118 1.9798 -1.5065 C 0 0 0 0 0 0 2.2513 4.4090 -0.0036 C 0 0 0 0 0 0 3.1541 4.4199 1.0795 C 0 0 0 0 0 0 4.2889 5.2531 1.0457 C 0 0 0 0 0 0 4.5210 6.0816 -0.0693 C 0 0 0 0 0 0 3.6164 6.0780 -1.1489 C 0 0 0 0 0 0 2.4826 5.2431 -1.1155 C 0 0 0 0 0 0 -0.6977 5.8425 -0.3291 H 0 0 0 0 0 0 -1.7776 5.1704 0.8932 H 0 0 0 0 0 0 -0.1525 5.6858 1.3401 H 0 0 0 0 0 0 0.8753 -1.6354 -0.8138 H 0 0 0 0 0 0 3.6837 2.7494 -0.5460 H 0 0 0 0 0 0 4.6532 0.2433 -1.6486 H 0 0 0 0 0 0 5.4962 1.1440 1.1505 H 0 0 0 0 0 0 4.6292 -0.3233 0.7636 H 0 0 0 0 0 0 6.5388 -1.1894 -0.5237 H 0 0 0 0 0 0 7.0602 -0.7656 1.0889 H 0 0 0 0 0 0 8.6770 0.0473 -0.6457 H 0 0 0 0 0 0 8.0096 1.3702 0.2802 H 0 0 0 0 0 0 7.1120 0.4885 -2.5085 H 0 0 0 0 0 0 7.9883 1.9504 -2.1240 H 0 0 0 0 0 0 5.5573 2.3996 -2.4489 H 0 0 0 0 0 0 6.0745 2.8231 -0.8332 H 0 0 0 0 0 0 2.9818 3.7808 1.9340 H 0 0 0 0 0 0 4.9814 5.2556 1.8752 H 0 0 0 0 0 0 5.3917 6.7212 -0.0956 H 0 0 0 0 0 0 3.7932 6.7138 -2.0044 H 0 0 0 0 0 0 1.7944 5.2361 -1.9487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 2 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 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC01927608 > -36.3039 > 9.81324e-05 > 1 > ZINC01927608-539 $$$$ ZINC01972864 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.6945 5.3223 0.1121 C 0 0 0 0 0 0 5.7021 4.2027 -0.2349 C 0 0 1 0 0 0 5.7932 3.9928 -1.3020 H 0 0 0 0 0 0 6.0354 2.8944 0.5133 C 0 0 0 0 0 0 5.1011 1.7312 0.1276 C 0 0 0 0 0 0 3.6587 2.1543 0.0349 C 0 0 0 0 0 0 3.2911 3.4801 -0.0117 C 0 0 0 0 0 0 1.5775 3.7532 -0.1372 S 0 0 0 0 0 0 1.2728 2.0259 -0.1310 C 0 0 0 0 0 0 2.4916 1.2863 -0.0429 C 0 0 0 0 0 0 2.3113 -0.1190 -0.0532 C 0 0 0 0 0 0 1.0724 -0.6414 -0.1249 N 0 0 0 0 0 0 0.0272 0.1781 -0.1966 C 0 0 0 0 0 0 0.0165 1.5070 -0.2095 N 0 0 0 0 0 0 3.3563 -0.9621 0.0110 N 0 0 0 0 0 0 3.3613 -2.4127 0.0805 C 0 0 1 0 0 0 2.5880 -2.7087 0.7918 H 0 0 0 0 0 0 3.0333 -3.0471 -1.2803 C 0 0 0 0 0 0 4.6998 -2.9120 0.5973 C 0 0 0 0 0 0 5.9007 -2.5388 -0.0462 C 0 0 0 0 0 0 7.1399 -2.9959 0.4431 C 0 0 0 0 0 0 7.1847 -3.8277 1.5785 C 0 0 0 0 0 0 5.9901 -4.2031 2.2229 C 0 0 0 0 0 0 4.7507 -3.7464 1.7331 C 0 0 0 0 0 0 4.2437 4.6310 0.0314 C 0 0 0 0 0 0 7.7171 5.0311 -0.1298 H 0 0 0 0 0 0 6.4720 6.2315 -0.4475 H 0 0 0 0 0 0 6.6620 5.5691 1.1739 H 0 0 0 0 0 0 5.9415 3.0766 1.5850 H 0 0 0 0 0 0 7.0729 2.6030 0.3450 H 0 0 0 0 0 0 5.2259 0.9288 0.8554 H 0 0 0 0 0 0 5.4192 1.3262 -0.8342 H 0 0 0 0 0 0 -0.9398 -0.2997 -0.2540 H 0 0 0 0 0 0 4.2502 -0.5250 0.1641 H 0 0 0 0 0 0 3.0263 -4.1349 -1.2070 H 0 0 0 0 0 0 2.0496 -2.7405 -1.6360 H 0 0 0 0 0 0 3.7623 -2.7712 -2.0420 H 0 0 0 0 0 0 5.8706 -1.9074 -0.9223 H 0 0 0 0 0 0 8.0558 -2.7115 -0.0544 H 0 0 0 0 0 0 8.1346 -4.1798 1.9539 H 0 0 0 0 0 0 6.0237 -4.8420 3.0936 H 0 0 0 0 0 0 3.8384 -4.0367 2.2341 H 0 0 0 0 0 0 4.1728 5.0973 1.0148 H 0 0 0 0 0 0 3.9426 5.3926 -0.6891 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01972864 > 2_S_25_4_1_3 > 16_S_15_19_18_17 > -40.2696 > 8.02865e-05 > 1 > 2_S_25_4_1_3 > 16_S_15_19_18_17 > 2_S_25_4_1_3 > 16_S_15_19_18_17 > ZINC01972864-540 $$$$ ZINC01972865 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.7986 0.6225 -1.0186 C 0 0 0 0 0 0 5.3658 0.8852 -0.5318 C 0 0 2 0 0 0 5.3612 0.8027 0.5565 H 0 0 0 0 0 0 4.3789 -0.1731 -1.0691 C 0 0 0 0 0 0 2.9466 0.0217 -0.5351 C 0 0 0 0 0 0 2.5183 1.4653 -0.5442 C 0 0 0 0 0 0 3.4221 2.4913 -0.7038 C 0 0 0 0 0 0 2.7240 4.0844 -0.6661 S 0 0 0 0 0 0 1.1234 3.4086 -0.4254 C 0 0 0 0 0 0 1.1674 1.9819 -0.3720 C 0 0 0 0 0 0 -0.0963 1.3767 -0.1618 C 0 0 0 0 0 0 -1.1988 2.1395 -0.0367 N 0 0 0 0 0 0 -1.0837 3.4622 -0.1156 C 0 0 0 0 0 0 0.0138 4.1880 -0.3027 N 0 0 0 0 0 0 -0.2299 0.0423 -0.0695 N 0 0 0 0 0 0 -1.4208 -0.7424 0.2041 C 0 0 1 0 0 0 -1.9576 -0.2498 1.0171 H 0 0 0 0 0 0 -2.3505 -0.8074 -1.0179 C 0 0 0 0 0 0 -1.0393 -2.1392 0.6636 C 0 0 0 0 0 0 -0.2018 -2.9516 -0.1327 C 0 0 0 0 0 0 0.1576 -4.2421 0.3024 C 0 0 0 0 0 0 -0.3178 -4.7265 1.5362 C 0 0 0 0 0 0 -1.1537 -3.9207 2.3333 C 0 0 0 0 0 0 -1.5136 -2.6302 1.8977 C 0 0 0 0 0 0 4.8938 2.3097 -0.8915 C 0 0 0 0 0 0 6.8666 0.6760 -2.1058 H 0 0 0 0 0 0 7.4939 1.3540 -0.6056 H 0 0 0 0 0 0 7.1434 -0.3658 -0.7127 H 0 0 0 0 0 0 4.7237 -1.1811 -0.8350 H 0 0 0 0 0 0 4.3581 -0.1043 -2.1579 H 0 0 0 0 0 0 2.8949 -0.3626 0.4847 H 0 0 0 0 0 0 2.2663 -0.5895 -1.1289 H 0 0 0 0 0 0 -2.0027 4.0198 -0.0096 H 0 0 0 0 0 0 0.6353 -0.4720 -0.0371 H 0 0 0 0 0 0 -3.2457 -1.3868 -0.7911 H 0 0 0 0 0 0 -2.6772 0.1867 -1.3232 H 0 0 0 0 0 0 -1.8623 -1.2734 -1.8737 H 0 0 0 0 0 0 0.1587 -2.5870 -1.0837 H 0 0 0 0 0 0 0.7950 -4.8617 -0.3116 H 0 0 0 0 0 0 -0.0436 -5.7167 1.8703 H 0 0 0 0 0 0 -1.5195 -4.2922 3.2796 H 0 0 0 0 0 0 -2.1534 -2.0168 2.5156 H 0 0 0 0 0 0 5.4397 3.0433 -0.2970 H 0 0 0 0 0 0 5.1344 2.5228 -1.9338 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01972865 > 2_R_25_4_1_3 > 16_S_15_19_18_17 > -40.3051 > 5.82703e-05 > 1 > 2_R_25_4_1_3 > 16_S_15_19_18_17 > 2_R_25_4_1_3 > 16_S_15_19_18_17 > ZINC01972865-541 $$$$ ZINC01972866 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.7215 5.2742 -0.2699 C 0 0 0 0 0 0 5.6782 4.1673 -0.4822 C 0 0 1 0 0 0 5.6226 3.9598 -1.5523 H 0 0 0 0 0 0 6.0938 2.8526 0.2117 C 0 0 0 0 0 0 5.1022 1.7019 -0.0480 C 0 0 0 0 0 0 3.6661 2.1418 0.0600 C 0 0 0 0 0 0 3.3110 3.4717 0.0659 C 0 0 0 0 0 0 1.5999 3.7645 0.1795 S 0 0 0 0 0 0 1.2790 2.0407 0.2264 C 0 0 0 0 0 0 2.4897 1.2872 0.1456 C 0 0 0 0 0 0 2.2940 -0.1160 0.1619 C 0 0 0 0 0 0 1.0504 -0.6242 0.2518 N 0 0 0 0 0 0 0.0149 0.2072 0.3271 C 0 0 0 0 0 0 0.0179 1.5361 0.3203 N 0 0 0 0 0 0 3.3280 -0.9709 0.0766 N 0 0 0 0 0 0 3.3143 -2.4217 0.0147 C 0 0 2 0 0 0 2.5231 -2.7122 -0.6790 H 0 0 0 0 0 0 3.0067 -3.0451 1.3854 C 0 0 0 0 0 0 4.6357 -2.9400 -0.5268 C 0 0 0 0 0 0 5.8538 -2.5795 0.0910 C 0 0 0 0 0 0 7.0772 -3.0542 -0.4210 C 0 0 0 0 0 0 7.0887 -3.8909 -1.5536 C 0 0 0 0 0 0 5.8768 -4.2537 -2.1724 C 0 0 0 0 0 0 4.6533 -3.7794 -1.6599 C 0 0 0 0 0 0 4.2739 4.6117 -0.0218 C 0 0 0 0 0 0 7.6986 4.9720 -0.6479 H 0 0 0 0 0 0 6.4365 6.1877 -0.7929 H 0 0 0 0 0 0 6.8351 5.5178 0.7870 H 0 0 0 0 0 0 6.1472 3.0317 1.2867 H 0 0 0 0 0 0 7.0955 2.5500 -0.0960 H 0 0 0 0 0 0 5.3148 0.8930 0.6516 H 0 0 0 0 0 0 5.2815 1.3002 -1.0464 H 0 0 0 0 0 0 -0.9565 -0.2596 0.3993 H 0 0 0 0 0 0 4.2187 -0.5448 -0.1211 H 0 0 0 0 0 0 2.0343 -2.7249 1.7594 H 0 0 0 0 0 0 2.9854 -4.1331 1.3182 H 0 0 0 0 0 0 3.7545 -2.7739 2.1305 H 0 0 0 0 0 0 5.8490 -1.9443 0.9649 H 0 0 0 0 0 0 8.0063 -2.7794 0.0569 H 0 0 0 0 0 0 8.0265 -4.2565 -1.9464 H 0 0 0 0 0 0 5.8850 -4.8964 -3.0409 H 0 0 0 0 0 0 3.7276 -4.0601 -2.1413 H 0 0 0 0 0 0 4.3417 5.0783 0.9617 H 0 0 0 0 0 0 3.8867 5.3769 -0.6958 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01972866 > 2_S_25_4_1_3 > 16_R_15_19_18_17 > -40.3051 > 5.39254e-05 > 1 > 2_S_25_4_1_3 > 16_R_15_19_18_17 > 2_S_25_4_1_3 > 16_R_15_19_18_17 > ZINC01972866-542 $$$$ ZINC01972867 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.5738 0.0042 1.6477 C 0 0 0 0 0 0 -0.1871 0.3049 1.0601 C 0 0 2 0 0 0 -0.1356 -0.1532 0.0709 H 0 0 0 0 0 0 0.9391 -0.3233 1.9084 C 0 0 0 0 0 0 2.3383 -0.1017 1.3017 C 0 0 0 0 0 0 2.5292 1.3000 0.7852 C 0 0 0 0 0 0 1.4684 2.1571 0.5980 C 0 0 0 0 0 0 1.9025 3.7228 -0.0240 S 0 0 0 0 0 0 3.5970 3.2710 -0.0584 C 0 0 0 0 0 0 3.7839 1.9305 0.3979 C 0 0 0 0 0 0 5.1336 1.5001 0.3747 C 0 0 0 0 0 0 6.1037 2.3381 -0.0370 N 0 0 0 0 0 0 5.7753 3.5658 -0.4297 C 0 0 0 0 0 0 4.5703 4.1237 -0.4817 N 0 0 0 0 0 0 5.4828 0.2608 0.7608 N 0 0 0 0 0 0 6.8062 -0.3274 0.8687 C 0 0 2 0 0 0 7.4570 0.4149 1.3346 H 0 0 0 0 0 0 7.3853 -0.6786 -0.5109 C 0 0 0 0 0 0 6.7674 -1.5547 1.7632 C 0 0 0 0 0 0 5.8796 -2.6173 1.4836 C 0 0 0 0 0 0 5.8399 -3.7485 2.3219 C 0 0 0 0 0 0 6.6870 -3.8226 3.4444 C 0 0 0 0 0 0 7.5744 -2.7661 3.7268 C 0 0 0 0 0 0 7.6144 -1.6351 2.8879 C 0 0 0 0 0 0 0.0401 1.8208 0.8824 C 0 0 0 0 0 0 -2.3640 0.4219 1.0229 H 0 0 0 0 0 0 -1.7466 -1.0701 1.7193 H 0 0 0 0 0 0 -1.6831 0.4253 2.6478 H 0 0 0 0 0 0 0.9144 0.1269 2.9020 H 0 0 0 0 0 0 0.7675 -1.3904 2.0547 H 0 0 0 0 0 0 3.0871 -0.3444 2.0563 H 0 0 0 0 0 0 2.4853 -0.8090 0.4841 H 0 0 0 0 0 0 6.5961 4.1904 -0.7505 H 0 0 0 0 0 0 4.7378 -0.2911 1.1533 H 0 0 0 0 0 0 6.7658 -1.4046 -1.0371 H 0 0 0 0 0 0 7.4710 0.2049 -1.1435 H 0 0 0 0 0 0 8.3841 -1.1045 -0.4128 H 0 0 0 0 0 0 5.2336 -2.5684 0.6190 H 0 0 0 0 0 0 5.1624 -4.5609 2.1022 H 0 0 0 0 0 0 6.6582 -4.6903 4.0874 H 0 0 0 0 0 0 8.2251 -2.8227 4.5874 H 0 0 0 0 0 0 8.2962 -0.8274 3.1122 H 0 0 0 0 0 0 -0.5994 2.2015 0.0850 H 0 0 0 0 0 0 -0.2606 2.3451 1.7904 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 25 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01972867 > 2_R_25_4_1_3 > 16_R_15_19_18_17 > -40.2696 > 0.000131481 > 1 > 2_R_25_4_1_3 > 16_R_15_19_18_17 > 2_R_25_4_1_3 > 16_R_15_19_18_17 > ZINC01972867-543 $$$$ ZINC02060180 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.0975 -3.7859 1.2944 C 0 0 0 0 0 0 -5.0502 -2.8838 0.0454 C 0 0 0 0 0 0 -6.2955 -1.9714 0.0782 C 0 0 0 0 0 0 -5.1430 -3.7575 -1.2211 C 0 0 0 0 0 0 -3.7282 -2.0947 0.0304 C 0 0 0 0 0 0 -2.4997 -2.7948 0.0003 C 0 0 0 0 0 0 -1.2702 -2.1083 -0.0141 C 0 0 0 0 0 0 -1.2382 -0.6966 0.0012 C 0 0 0 0 0 0 -2.4616 0.0106 0.0313 C 0 0 0 0 0 0 -3.6896 -0.6792 0.0457 C 0 0 0 0 0 0 0.0678 0.0194 -0.0143 C 0 0 0 0 0 0 0.0957 1.3035 0.0001 N 0 0 0 0 0 0 1.3274 1.9013 -0.0165 C 0 0 0 0 0 0 2.5361 1.2653 -0.0493 C 0 0 0 0 0 0 3.6571 2.1557 -0.0609 C 0 0 0 0 0 0 3.2581 3.4697 -0.0322 C 0 0 0 0 0 0 1.5206 3.6313 0.0116 S 0 0 0 0 0 0 4.1705 4.6512 -0.0304 C 0 0 0 0 0 0 5.6122 4.2530 0.3331 C 0 0 0 0 0 0 6.0421 2.9611 -0.3903 C 0 0 0 0 0 0 5.1136 1.7688 -0.0740 C 0 0 0 0 0 0 2.5044 -0.1927 -0.0608 C 0 0 0 0 0 0 3.4998 -0.9176 -0.0820 O 0 0 0 0 0 0 1.2396 -0.7312 -0.0439 O 0 0 0 0 0 0 -5.0139 -3.1956 2.2077 H 0 0 0 0 0 0 -6.0335 -4.3428 1.3490 H 0 0 0 0 0 0 -4.2902 -4.5178 1.3052 H 0 0 0 0 0 0 -6.3430 -1.3222 -0.7971 H 0 0 0 0 0 0 -7.2154 -2.5570 0.0882 H 0 0 0 0 0 0 -6.3111 -1.3421 0.9689 H 0 0 0 0 0 0 -4.3368 -4.4887 -1.2776 H 0 0 0 0 0 0 -6.0805 -4.3135 -1.2545 H 0 0 0 0 0 0 -5.0921 -3.1467 -2.1234 H 0 0 0 0 0 0 -2.4899 -3.8745 -0.0120 H 0 0 0 0 0 0 -0.3553 -2.6826 -0.0371 H 0 0 0 0 0 0 -2.4696 1.0916 0.0436 H 0 0 0 0 0 0 -4.5924 -0.0891 0.0686 H 0 0 0 0 0 0 4.1573 5.1052 -1.0218 H 0 0 0 0 0 0 3.8048 5.4105 0.6617 H 0 0 0 0 0 0 6.2972 5.0715 0.1098 H 0 0 0 0 0 0 5.6740 4.0840 1.4090 H 0 0 0 0 0 0 6.0175 3.1486 -1.4647 H 0 0 0 0 0 0 7.0744 2.7063 -0.1489 H 0 0 0 0 0 0 5.3808 1.3592 0.9007 H 0 0 0 0 0 0 5.2959 0.9708 -0.7946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M END > ZINC02060180 > 14.9055 > 8.78628e-05 > 1 > ZINC02060180-544 $$$$ ZINC02075919 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -10.7833 0.5589 -3.8466 C 0 0 0 0 0 0 -9.7644 0.9669 -2.8030 C 0 0 0 0 0 0 -8.6793 1.7935 -3.1592 C 0 0 0 0 0 0 -7.7303 2.1726 -2.1910 C 0 0 0 0 0 0 -7.8619 1.7277 -0.8556 C 0 0 0 0 0 0 -8.9467 0.8928 -0.5026 C 0 0 0 0 0 0 -9.8939 0.5158 -1.4736 C 0 0 0 0 0 0 -6.8940 2.1079 0.1301 N 0 0 0 0 0 0 -5.8068 1.2873 0.2635 C 0 0 0 0 0 0 -5.6964 0.2703 -0.4317 O 0 0 0 0 0 0 -4.7722 1.6596 1.2453 C 0 0 0 0 0 0 -3.6494 0.8979 1.3328 C 0 0 0 0 0 0 -2.4224 1.0806 2.1257 C 0 0 0 0 0 0 -1.7094 2.2922 2.3217 C 0 0 0 0 0 0 -0.6266 2.0040 3.1028 C 0 0 0 0 0 0 -0.6588 0.6425 3.3919 N 0 0 0 0 0 0 -1.7665 0.0718 2.7728 C 0 0 0 0 0 0 -2.0744 -1.3893 2.8780 C 0 0 0 0 0 0 0.3167 -0.0724 4.1999 C 0 0 0 0 0 0 0.4497 2.9094 3.6073 C 0 0 0 0 0 0 -5.0564 2.8242 2.0944 C 0 0 0 0 0 0 -4.3799 3.2183 3.0406 O 0 0 0 0 0 0 -6.1656 3.5104 1.8115 N 0 0 0 0 0 0 -7.1014 3.2471 0.8751 C 0 0 0 0 0 0 -8.3760 4.3229 0.7595 S 0 0 0 0 0 0 -10.4755 -0.3686 -4.3299 H 0 0 0 0 0 0 -11.7631 0.4027 -3.3944 H 0 0 0 0 0 0 -10.8863 1.3284 -4.6122 H 0 0 0 0 0 0 -8.5694 2.1403 -4.1764 H 0 0 0 0 0 0 -6.9038 2.8062 -2.4775 H 0 0 0 0 0 0 -9.0581 0.5401 0.5121 H 0 0 0 0 0 0 -10.7196 -0.1214 -1.1924 H 0 0 0 0 0 0 -3.5664 0.0562 0.6596 H 0 0 0 0 0 0 -1.9569 3.2701 1.9358 H 0 0 0 0 0 0 -2.3586 -1.6523 3.8968 H 0 0 0 0 0 0 -1.2111 -1.9917 2.5955 H 0 0 0 0 0 0 -2.8990 -1.6704 2.2236 H 0 0 0 0 0 0 1.1027 -0.4674 3.5564 H 0 0 0 0 0 0 0.7614 0.5900 4.9417 H 0 0 0 0 0 0 -0.1580 -0.8959 4.7323 H 0 0 0 0 0 0 1.4375 2.5246 3.3538 H 0 0 0 0 0 0 0.3576 3.9026 3.1674 H 0 0 0 0 0 0 0.3888 3.0199 4.6900 H 0 0 0 0 0 0 -6.3309 4.3230 2.3846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 M END > ZINC02075919 > -8.57687 > 8.98337e-05 > 1 > ZINC02075919-545 $$$$ ZINC02090522 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -0.9999 1.9934 -1.1103 C 0 0 0 0 0 0 -0.1805 1.4938 0.1041 C 0 0 1 0 0 0 -0.1458 -0.0599 0.1544 C 0 0 0 0 0 0 0.7382 -0.6602 -0.9511 C 0 0 0 0 0 0 2.1973 -0.1445 -0.8975 C 0 0 2 0 0 0 2.6577 -0.4549 -1.8370 H 0 0 0 0 0 0 3.1184 -0.7715 0.1602 C 0 0 0 0 0 0 2.9151 -2.1007 0.6047 C 0 0 0 0 0 0 3.7756 -2.6907 1.5490 C 0 0 0 0 0 0 4.8639 -1.9623 2.0583 C 0 0 0 0 0 0 5.0881 -0.6477 1.6181 C 0 0 0 0 0 0 4.2309 -0.0481 0.6718 C 0 0 0 0 0 0 4.5248 1.3915 0.2711 C 0 0 0 0 0 0 3.6554 1.9399 -0.8690 C 0 0 0 0 0 0 2.2157 1.4021 -0.8855 C 0 0 2 0 0 0 1.8084 1.7046 -1.8514 H 0 0 0 0 0 0 1.2551 2.0552 0.1558 C 0 0 2 0 0 0 1.1928 3.1173 -0.0891 H 0 0 0 0 0 0 1.6467 1.9946 1.6512 C 0 0 0 0 0 0 0.3440 1.9426 2.4652 C 0 0 2 0 0 0 0.2532 0.9816 2.9716 H 0 0 0 0 0 0 -0.7774 2.0608 1.4202 C 0 0 0 0 0 0 -1.9027 1.3452 1.8109 O 0 0 0 0 0 0 -2.7699 2.2988 2.3812 C 0 0 0 0 0 0 -2.4839 3.5199 1.5183 C 0 0 0 0 0 0 -1.0993 3.4066 1.2602 O 0 0 0 0 0 0 0.3011 3.3754 3.8564 Br 0 0 0 0 0 0 5.7050 -2.5200 2.9747 O 0 0 0 0 0 0 -2.0347 1.6572 -1.0435 H 0 0 0 0 0 0 -1.0131 3.0816 -1.1721 H 0 0 0 0 0 0 -0.5987 1.6369 -2.0568 H 0 0 0 0 0 0 0.2247 -0.4158 1.1152 H 0 0 0 0 0 0 -1.1589 -0.4545 0.0678 H 0 0 0 0 0 0 0.6781 -1.7458 -0.9468 H 0 0 0 0 0 0 0.3166 -0.3847 -1.9170 H 0 0 0 0 0 0 2.1048 -2.7029 0.2291 H 0 0 0 0 0 0 3.5917 -3.7052 1.8698 H 0 0 0 0 0 0 5.9263 -0.0943 2.0163 H 0 0 0 0 0 0 4.3992 2.0135 1.1571 H 0 0 0 0 0 0 5.5773 1.4776 -0.0022 H 0 0 0 0 0 0 3.6714 3.0302 -0.8714 H 0 0 0 0 0 0 4.1220 1.6373 -1.8075 H 0 0 0 0 0 0 2.2214 1.1053 1.8938 H 0 0 0 0 0 0 2.2542 2.8576 1.9233 H 0 0 0 0 0 0 -2.4965 2.4781 3.4218 H 0 0 0 0 0 0 -3.8124 1.9828 2.3433 H 0 0 0 0 0 0 -2.7335 4.4596 2.0112 H 0 0 0 0 0 0 -3.0319 3.4620 0.5772 H 0 0 0 0 0 0 5.4776 -3.4066 3.2062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 17 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 27 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02090522 > 2_R_22_17_3_1 > 5_S_7_15_4_6 > 15_S_17_5_14_16 > 17_S_2_15_19_18 > 20_R_27_22_19_21 > 54.4481 > 9.6293e-05 > 1 > 2_R_22_17_3_1 > 5_S_7_15_4_6 > 15_S_17_5_14_16 > 17_S_2_15_19_18 > 20_R_27_22_19_21 > 2_R_22_17_3_1 > 5_S_7_15_4_6 > 15_S_17_5_14_16 > 17_S_2_15_19_18 > 20_R_27_22_19_21 > ZINC02090522-546 $$$$ ZINC02107379 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 1.8378 5.7280 -2.0852 C 0 0 0 0 0 0 2.6890 5.3428 -0.9098 C 0 0 0 0 0 0 4.0536 5.7284 -0.6655 C 0 0 0 0 0 0 5.0278 6.5213 -1.3148 C 0 0 0 0 0 0 6.3164 6.6812 -0.7634 C 0 0 0 0 0 0 6.6620 6.0520 0.4506 C 0 0 0 0 0 0 5.7146 5.2546 1.1230 C 0 0 0 0 0 0 4.4385 5.1097 0.5553 C 0 0 0 0 0 0 3.3837 4.3779 1.0535 O 0 0 0 0 0 0 2.3614 4.5361 0.1599 C 0 0 0 0 0 0 1.0885 3.9184 0.3920 C 0 0 0 0 0 0 -0.0224 4.6814 0.3719 C 0 0 0 0 0 0 -1.3818 4.1328 0.5530 C 0 0 0 0 0 0 -2.3789 4.8501 0.5424 O 0 0 0 0 0 0 -1.4669 2.7828 0.7320 O 0 0 0 0 0 0 -0.3671 1.9541 0.7247 C 0 0 0 0 0 0 0.9401 2.4611 0.5574 C 0 0 0 0 0 0 2.0329 1.5654 0.5419 C 0 0 0 0 0 0 1.8334 0.1789 0.7017 C 0 0 0 0 0 0 0.5205 -0.3245 0.8722 C 0 0 0 0 0 0 -0.5689 0.5694 0.8830 C 0 0 0 0 0 0 0.2555 -1.8110 1.0661 C 0 0 0 0 0 0 1.4383 -2.7025 0.6636 C 0 0 0 0 0 0 2.7575 -2.1508 1.2128 C 0 0 0 0 0 0 3.0417 -0.7463 0.6628 C 0 0 0 0 0 0 7.2283 7.4451 -1.4058 F 0 0 0 0 0 0 1.2090 6.5879 -1.8535 H 0 0 0 0 0 0 2.4489 5.9926 -2.9484 H 0 0 0 0 0 0 1.1844 4.9105 -2.3919 H 0 0 0 0 0 0 4.7873 7.0130 -2.2438 H 0 0 0 0 0 0 7.6543 6.1876 0.8572 H 0 0 0 0 0 0 5.9548 4.7641 2.0536 H 0 0 0 0 0 0 0.0530 5.7484 0.2262 H 0 0 0 0 0 0 3.0381 1.9338 0.4031 H 0 0 0 0 0 0 -1.5735 0.1947 1.0149 H 0 0 0 0 0 0 0.0236 -1.9692 2.1201 H 0 0 0 0 0 0 -0.6337 -2.1017 0.5051 H 0 0 0 0 0 0 1.5008 -2.7496 -0.4245 H 0 0 0 0 0 0 1.2721 -3.7235 1.0085 H 0 0 0 0 0 0 3.5853 -2.8201 0.9768 H 0 0 0 0 0 0 2.6959 -2.1064 2.3011 H 0 0 0 0 0 0 3.3652 -0.8215 -0.3762 H 0 0 0 0 0 0 3.8676 -0.2943 1.2138 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02107379 > 5.72197 > 0.000100951 > 1 > ZINC02107379-547 $$$$ ZINC02126329 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -2.7946 3.0610 5.6741 C 0 0 0 0 0 0 -3.2681 3.0285 4.2322 C 0 0 0 0 0 0 -4.5735 3.4349 3.8943 C 0 0 0 0 0 0 -5.0751 3.4310 2.5661 C 0 0 0 0 0 0 -4.1973 2.9751 1.5543 C 0 0 0 0 0 0 -2.8844 2.5621 1.8690 C 0 0 0 0 0 0 -2.4081 2.5868 3.2033 C 0 0 0 0 0 0 -1.1193 2.1832 3.5190 O 0 0 0 0 0 0 -0.2118 1.7316 2.5859 C 0 0 0 0 0 0 0.9251 1.3805 2.8945 O 0 0 0 0 0 0 -0.7124 1.7046 1.1922 C 0 0 0 0 0 0 -1.9397 2.0864 0.8649 C 0 0 0 0 0 0 -2.2076 1.9653 -0.6128 C 0 0 0 0 0 0 -0.8716 1.4157 -1.1793 C 0 0 0 0 0 0 0.1044 1.2479 0.0148 C 0 0 0 0 0 0 -6.4293 3.9175 2.6489 C 0 0 0 0 0 0 -6.6554 4.1554 3.9845 C 0 0 0 0 0 0 -5.5565 3.8838 4.7522 O 0 0 0 0 0 0 -7.3196 4.0793 1.4986 C 0 0 0 0 0 0 -6.8477 4.6210 0.2849 C 0 0 0 0 0 0 -7.7152 4.7790 -0.8136 C 0 0 0 0 0 0 -9.0773 4.3993 -0.7152 C 0 0 0 0 0 0 -9.5449 3.8645 0.5048 C 0 0 0 0 0 0 -8.6758 3.7091 1.6008 C 0 0 0 0 0 0 -10.8421 3.4952 0.6311 F 0 0 0 0 0 0 -9.9877 4.5220 -1.7439 O 0 0 0 0 0 0 -9.5415 5.0596 -2.9796 C 0 0 0 0 0 0 -1.9219 3.7071 5.7701 H 0 0 0 0 0 0 -3.5679 3.4353 6.3451 H 0 0 0 0 0 0 -2.5179 2.0589 6.0022 H 0 0 0 0 0 0 -4.5427 2.9382 0.5326 H 0 0 0 0 0 0 -2.4562 2.9386 -1.0375 H 0 0 0 0 0 0 -3.0360 1.2797 -0.7959 H 0 0 0 0 0 0 -0.4568 2.1005 -1.9203 H 0 0 0 0 0 0 -1.0306 0.4603 -1.6815 H 0 0 0 0 0 0 0.4154 0.2111 0.1488 H 0 0 0 0 0 0 0.9951 1.8684 -0.0920 H 0 0 0 0 0 0 -7.5169 4.5203 4.5254 H 0 0 0 0 0 0 -5.8174 4.9327 0.1932 H 0 0 0 0 0 0 -7.3110 5.1992 -1.7212 H 0 0 0 0 0 0 -9.0625 3.2927 2.5187 H 0 0 0 0 0 0 -8.7591 4.4430 -3.4239 H 0 0 0 0 0 0 -10.3757 5.0878 -3.6806 H 0 0 0 0 0 0 -9.1762 6.0807 -2.8618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02126329 > 37.9416 > 0.000106762 > 1 > ZINC02126329-548 $$$$ ZINC02133908 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -9.0220 2.3517 -2.8734 C 0 0 0 0 0 0 -7.6533 2.7540 -2.2852 C 0 0 0 0 0 0 -7.6897 2.5298 -0.7407 C 0 0 0 0 0 0 -6.7777 3.4845 0.0679 C 0 0 2 0 0 0 -6.8815 3.3161 1.1392 H 0 0 0 0 0 0 -7.1732 4.9218 -0.2572 C 0 0 0 0 0 0 -6.5264 5.0591 -1.6277 C 0 0 2 0 0 0 -7.3720 4.2487 -2.6508 C 0 0 0 0 0 0 -5.1558 4.4168 -1.3558 C 0 0 0 0 0 0 -5.3828 3.3801 -0.3495 N 0 0 0 0 0 0 -4.4380 2.4874 0.0413 C 0 0 0 0 0 0 -4.6756 1.4399 0.9479 C 0 0 0 0 0 0 -3.5860 0.5875 1.2579 C 0 0 0 0 0 0 -4.0842 -0.3880 2.1917 C 0 0 0 0 0 0 -3.5204 -1.4892 2.8729 C 0 0 0 0 0 0 -4.2967 -2.2737 3.7454 C 0 0 0 0 0 0 -5.6551 -1.9689 3.9516 C 0 0 0 0 0 0 -6.2404 -0.8766 3.2843 C 0 0 0 0 0 0 -5.4609 -0.0927 2.4120 C 0 0 0 0 0 0 -5.8018 1.0176 1.6495 N 0 0 0 0 0 0 -6.7110 1.4507 1.5925 H 0 0 0 0 0 0 -3.4626 -3.8418 4.7050 Br 0 0 0 0 0 0 -2.3729 0.7431 0.7317 N 0 0 0 0 0 0 -2.2786 1.7682 -0.1111 C 0 0 0 0 0 0 -3.2147 2.6317 -0.4823 N 0 0 0 0 0 0 -6.3935 6.5234 -2.0752 C 0 0 0 0 0 0 -6.6101 1.8216 -2.9464 C 0 0 0 0 0 0 -9.0419 2.4756 -3.9570 H 0 0 0 0 0 0 -9.2582 1.3084 -2.6596 H 0 0 0 0 0 0 -9.8316 2.9574 -2.4642 H 0 0 0 0 0 0 -7.4581 1.4895 -0.5118 H 0 0 0 0 0 0 -8.7079 2.6776 -0.3776 H 0 0 0 0 0 0 -8.2512 5.0897 -0.2610 H 0 0 0 0 0 0 -6.7275 5.6125 0.4610 H 0 0 0 0 0 0 -8.3247 4.7694 -2.7581 H 0 0 0 0 0 0 -6.9113 4.3079 -3.6379 H 0 0 0 0 0 0 -4.4556 5.1427 -0.9396 H 0 0 0 0 0 0 -4.7016 4.0183 -2.2636 H 0 0 0 0 0 0 -2.4784 -1.7243 2.7150 H 0 0 0 0 0 0 -6.2438 -2.5765 4.6229 H 0 0 0 0 0 0 -7.2833 -0.6456 3.4447 H 0 0 0 0 0 0 -1.3056 1.9180 -0.5544 H 0 0 0 0 0 0 -5.8247 7.1109 -1.3536 H 0 0 0 0 0 0 -5.8797 6.5955 -3.0343 H 0 0 0 0 0 0 -7.3701 6.9954 -2.1853 H 0 0 0 0 0 0 -5.5951 1.9978 -2.5991 H 0 0 0 0 0 0 -6.8306 0.7728 -2.7448 H 0 0 0 0 0 0 -6.5986 1.9428 -4.0301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 26 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 25 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02133908 > 4_R_10_6_3_5 > 7_S_9_6_8_26 > -60.278 > 9.65132e-05 > 1 > 4_R_10_6_3_5 > 7_S_9_6_8_26 > 4_R_10_6_3_5 > 7_S_9_6_8_26 > ZINC02133908-549 $$$$ ZINC02190726 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 1.1445 1.9682 -0.3419 C 0 0 0 0 0 0 -0.0828 1.3132 -0.1137 C 0 0 0 0 0 0 -0.0661 0.1362 0.6627 C 0 0 0 0 0 0 1.0493 -0.3668 1.2305 N 0 0 0 0 0 0 2.2139 0.2809 1.0179 C 0 0 0 0 0 0 2.3149 1.4484 0.2395 C 0 0 0 0 0 0 4.0964 2.3586 -0.0374 Br 0 0 0 0 0 0 -1.3373 1.8328 -0.7448 C 0 0 0 0 0 0 -1.2928 2.4036 -1.8310 O 0 0 0 0 0 0 -2.4657 1.6972 -0.0326 N 0 0 0 0 0 0 -3.7796 2.1886 -0.4426 C 0 0 0 0 0 0 -4.5402 2.6387 0.8226 C 0 0 0 0 0 0 -3.8886 3.8556 1.5119 C 0 0 0 0 0 0 -4.8741 4.7722 2.2630 C 0 0 0 0 0 0 -5.7988 5.5748 1.3227 C 0 0 0 0 0 0 -7.2470 5.0510 1.2691 C 0 0 0 0 0 0 -7.9953 5.4074 -0.0335 C 0 0 0 0 0 0 -8.1923 4.2043 -0.9766 C 0 0 0 0 0 0 -6.9082 3.7122 -1.6744 C 0 0 0 0 0 0 -6.8581 2.1774 -1.7972 C 0 0 0 0 0 0 -5.5180 1.6287 -2.3233 C 0 0 0 0 0 0 -4.5260 1.1058 -1.2582 C 0 0 0 0 0 0 1.1920 2.8607 -0.9494 H 0 0 0 0 0 0 -0.9735 -0.4213 0.8455 H 0 0 0 0 0 0 3.0916 -0.1452 1.4810 H 0 0 0 0 0 0 -2.4100 1.2713 0.8779 H 0 0 0 0 0 0 -3.6422 3.0591 -1.0886 H 0 0 0 0 0 0 -5.5639 2.8717 0.5580 H 0 0 0 0 0 0 -4.6265 1.8165 1.5339 H 0 0 0 0 0 0 -3.3545 4.4591 0.7761 H 0 0 0 0 0 0 -3.1224 3.5018 2.2026 H 0 0 0 0 0 0 -4.2843 5.4839 2.8426 H 0 0 0 0 0 0 -5.4494 4.2067 2.9973 H 0 0 0 0 0 0 -5.3615 5.6119 0.3252 H 0 0 0 0 0 0 -5.8287 6.6152 1.6498 H 0 0 0 0 0 0 -7.7881 5.4688 2.1193 H 0 0 0 0 0 0 -7.2789 3.9733 1.4260 H 0 0 0 0 0 0 -7.5119 6.2338 -0.5566 H 0 0 0 0 0 0 -8.9850 5.7776 0.2378 H 0 0 0 0 0 0 -8.9251 4.4627 -1.7423 H 0 0 0 0 0 0 -8.6514 3.3945 -0.4079 H 0 0 0 0 0 0 -6.0265 4.0709 -1.1523 H 0 0 0 0 0 0 -6.8407 4.1638 -2.6651 H 0 0 0 0 0 0 -7.6540 1.8726 -2.4784 H 0 0 0 0 0 0 -7.0957 1.7042 -0.8437 H 0 0 0 0 0 0 -5.0308 2.3574 -2.9732 H 0 0 0 0 0 0 -5.7508 0.7849 -2.9744 H 0 0 0 0 0 0 -3.7867 0.5186 -1.8058 H 0 0 0 0 0 0 -5.0182 0.3949 -0.5935 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 8 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 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 22 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 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 M END > ZINC02190726 > -2.77792 > 8.79855e-05 > 1 > ZINC02190726-550 $$$$ ZINC02201285 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -4.2146 2.3792 -0.6458 C 0 0 0 0 0 0 -3.6837 3.4558 0.2815 C 0 0 0 0 0 0 -4.5474 4.4075 0.8570 C 0 0 0 0 0 0 -3.9965 5.3853 1.7120 C 0 0 0 0 0 0 -2.6805 5.4607 2.0068 N 0 0 0 0 0 0 -1.8241 4.5635 1.4741 C 0 0 0 0 0 0 -2.3202 3.5782 0.6252 C 0 0 0 0 0 0 -1.2608 2.7642 0.1889 C 0 0 0 0 0 0 -1.1796 1.6824 -0.6374 N 0 0 0 0 0 0 0.0841 1.2160 -0.7812 C 0 0 0 0 0 0 1.2239 1.7716 -0.1408 C 0 0 0 0 0 0 1.1300 2.8927 0.7269 C 0 0 0 0 0 0 -0.1825 3.3311 0.8261 N 0 0 0 0 0 0 -0.4959 4.4343 1.6137 N 0 0 0 0 0 0 2.1194 3.5154 1.3940 N 0 0 0 0 0 0 3.4583 3.4945 1.3230 C 0 0 0 0 0 0 4.1686 2.2803 1.4288 C 0 0 0 0 0 0 5.5753 2.2765 1.3596 C 0 0 0 0 0 0 6.2754 3.4859 1.1895 C 0 0 0 0 0 0 5.5691 4.6999 1.0934 C 0 0 0 0 0 0 4.1623 4.7049 1.1638 C 0 0 0 0 0 0 7.9975 3.4801 1.1025 Cl 0 0 0 0 0 0 0.2351 0.0163 -1.6930 C 0 0 0 0 0 0 -4.8774 6.4345 2.3533 C 0 0 0 0 0 0 -3.9980 1.3902 -0.2415 H 0 0 0 0 0 0 -5.2935 2.4635 -0.7748 H 0 0 0 0 0 0 -3.7484 2.4611 -1.6278 H 0 0 0 0 0 0 -5.6079 4.3936 0.6506 H 0 0 0 0 0 0 2.1914 1.3300 -0.3229 H 0 0 0 0 0 0 1.7180 4.3374 1.8374 H 0 0 0 0 0 0 3.6412 1.3499 1.5774 H 0 0 0 0 0 0 6.1187 1.3472 1.4425 H 0 0 0 0 0 0 6.1072 5.6274 0.9663 H 0 0 0 0 0 0 3.6306 5.6424 1.0871 H 0 0 0 0 0 0 0.2144 -0.9038 -1.1089 H 0 0 0 0 0 0 -0.5722 -0.0249 -2.4254 H 0 0 0 0 0 0 1.1793 0.0591 -2.2366 H 0 0 0 0 0 0 -4.9847 7.2900 1.6868 H 0 0 0 0 0 0 -5.8676 6.0321 2.5656 H 0 0 0 0 0 0 -4.4452 6.7829 3.2920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC02201285 > -22.7451 > 6.44366e-05 > 1 > ZINC02201285-551 $$$$ ZINC02203192 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.4688 6.2108 -5.3659 C 0 0 0 0 0 0 -3.0082 5.3301 -4.2378 C 0 0 0 0 0 0 -1.9027 4.7768 -3.5414 O 0 0 0 0 0 0 -2.1529 3.9485 -2.4695 C 0 0 0 0 0 0 -3.4554 3.5987 -2.0053 C 0 0 0 0 0 0 -3.6391 2.8007 -0.8451 C 0 0 0 0 0 0 -2.5295 2.2866 -0.1379 C 0 0 0 0 0 0 -1.2923 2.5755 -0.6959 C 0 0 0 0 0 0 -1.0471 3.4201 -1.7711 C 0 0 0 0 0 0 0.4531 3.6826 -1.8183 C 0 0 0 0 0 0 1.0087 2.9973 -0.5314 C 0 0 0 0 0 0 -0.0677 1.9907 -0.0579 C 0 0 1 0 0 0 -0.2711 1.8337 1.4145 N 0 0 0 0 0 0 -1.5030 1.4824 1.9165 C 0 0 0 0 0 0 -1.6842 1.0894 3.0667 O 0 0 0 0 0 0 -2.5660 1.6090 1.0954 N 0 0 0 0 0 0 0.8183 2.0951 2.3125 C 0 0 0 0 0 0 0.6429 2.9584 3.4235 C 0 0 0 0 0 0 1.7137 3.2395 4.2938 C 0 0 0 0 0 0 2.9765 2.6665 4.0643 C 0 0 0 0 0 0 3.1676 1.8124 2.9642 C 0 0 0 0 0 0 2.0975 1.5295 2.0930 C 0 0 0 0 0 0 4.0069 2.9384 4.8981 F 0 0 0 0 0 0 0.1714 0.5853 -0.6703 C 0 0 0 0 0 0 0.7394 5.1964 -1.7724 C 0 0 0 0 0 0 1.0693 3.1036 -3.1058 C 0 0 0 0 0 0 -3.2827 6.6617 -5.9337 H 0 0 0 0 0 0 -1.8492 7.0152 -4.9691 H 0 0 0 0 0 0 -1.8589 5.6282 -6.0566 H 0 0 0 0 0 0 -3.6308 4.5375 -4.6555 H 0 0 0 0 0 0 -3.6213 5.9307 -3.5641 H 0 0 0 0 0 0 -4.3395 3.9706 -2.4988 H 0 0 0 0 0 0 -4.6411 2.6133 -0.4882 H 0 0 0 0 0 0 1.1179 3.7630 0.2378 H 0 0 0 0 0 0 1.9969 2.5564 -0.6650 H 0 0 0 0 0 0 -3.4586 1.3553 1.4855 H 0 0 0 0 0 0 -0.3185 3.4112 3.6194 H 0 0 0 0 0 0 1.5682 3.8941 5.1400 H 0 0 0 0 0 0 4.1390 1.3735 2.7926 H 0 0 0 0 0 0 2.2788 0.8669 1.2641 H 0 0 0 0 0 0 1.1067 0.1355 -0.3468 H 0 0 0 0 0 0 -0.6267 -0.1077 -0.4019 H 0 0 0 0 0 0 0.1927 0.6103 -1.7571 H 0 0 0 0 0 0 1.8103 5.3967 -1.7323 H 0 0 0 0 0 0 0.3450 5.7055 -2.6521 H 0 0 0 0 0 0 0.2814 5.6621 -0.8990 H 0 0 0 0 0 0 0.8838 2.0382 -3.2174 H 0 0 0 0 0 0 0.6503 3.5900 -3.9877 H 0 0 0 0 0 0 2.1487 3.2542 -3.1310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 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 24 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC02203192 > 12_R_13_8_11_24 > 34.427 > 6.08438e-05 > 1 > 12_R_13_8_11_24 > 12_R_13_8_11_24 > ZINC02203192-552 $$$$ ZINC02203194 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.1759 1.2826 0.8660 C 0 0 0 0 0 0 2.7239 0.8036 0.8306 C 0 0 0 0 0 0 1.9042 1.9026 0.4652 O 0 0 0 0 0 0 0.5439 1.7035 0.3774 C 0 0 0 0 0 0 -0.1084 0.4595 0.6254 C 0 0 0 0 0 0 -1.5234 0.3451 0.5920 C 0 0 0 0 0 0 -2.3312 1.4566 0.2636 C 0 0 0 0 0 0 -1.6356 2.6109 -0.0671 C 0 0 0 0 0 0 -0.2642 2.8073 0.0336 C 0 0 0 0 0 0 0.0004 4.2999 -0.1221 C 0 0 0 0 0 0 -1.4200 4.9438 -0.1704 C 0 0 0 0 0 0 -2.4159 3.8102 -0.5160 C 0 0 2 0 0 0 -3.7558 3.8382 0.1454 N 0 0 0 0 0 0 -4.4369 2.6690 0.3948 C 0 0 0 0 0 0 -5.6285 2.6236 0.6921 O 0 0 0 0 0 0 -3.7358 1.5180 0.3328 N 0 0 0 0 0 0 -4.3146 5.0933 0.5625 C 0 0 0 0 0 0 -4.8060 5.2585 1.8821 C 0 0 0 0 0 0 -5.3319 6.4942 2.3058 C 0 0 0 0 0 0 -5.3701 7.5843 1.4193 C 0 0 0 0 0 0 -4.8821 7.4377 0.1091 C 0 0 0 0 0 0 -4.3564 6.2022 -0.3168 C 0 0 0 0 0 0 -5.8723 8.7730 1.8263 F 0 0 0 0 0 0 -2.6302 3.7008 -2.0487 C 0 0 0 0 0 0 0.7811 4.8407 1.0918 C 0 0 0 0 0 0 0.8169 4.5802 -1.3977 C 0 0 0 0 0 0 4.4855 1.6584 -0.1093 H 0 0 0 0 0 0 4.3024 2.0875 1.5903 H 0 0 0 0 0 0 4.8490 0.4715 1.1434 H 0 0 0 0 0 0 2.4379 0.4248 1.8131 H 0 0 0 0 0 0 2.6211 -0.0058 0.1063 H 0 0 0 0 0 0 0.4560 -0.4204 0.8910 H 0 0 0 0 0 0 -1.9817 -0.5980 0.8504 H 0 0 0 0 0 0 -1.6580 5.3104 0.8292 H 0 0 0 0 0 0 -1.4849 5.8060 -0.8347 H 0 0 0 0 0 0 -4.2511 0.6755 0.5275 H 0 0 0 0 0 0 -4.7861 4.4351 2.5815 H 0 0 0 0 0 0 -5.7084 6.6081 3.3113 H 0 0 0 0 0 0 -4.9147 8.2774 -0.5689 H 0 0 0 0 0 0 -3.9967 6.1248 -1.3286 H 0 0 0 0 0 0 -1.6966 3.5398 -2.5824 H 0 0 0 0 0 0 -3.2703 2.8551 -2.3026 H 0 0 0 0 0 0 -3.0892 4.5882 -2.4771 H 0 0 0 0 0 0 1.7728 4.3932 1.1619 H 0 0 0 0 0 0 0.9145 5.9209 1.0286 H 0 0 0 0 0 0 0.2636 4.6239 2.0270 H 0 0 0 0 0 0 0.3354 4.2016 -2.2959 H 0 0 0 0 0 0 0.9795 5.6491 -1.5371 H 0 0 0 0 0 0 1.7970 4.1046 -1.3418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 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 24 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC02203194 > 12_S_13_8_11_24 > 34.427 > 8.34059e-05 > 1 > 12_S_13_8_11_24 > 12_S_13_8_11_24 > ZINC02203194-553 $$$$ ZINC02207216 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -6.5134 0.4718 -0.3569 C 0 0 0 0 0 0 -5.1193 0.6670 -0.3956 C 0 0 0 0 0 0 -4.5784 1.9100 -0.8063 C 0 0 0 0 0 0 -5.4643 2.9523 -1.1741 C 0 0 0 0 0 0 -6.8581 2.7553 -1.1343 C 0 0 0 0 0 0 -7.3829 1.5154 -0.7263 C 0 0 0 0 0 0 -7.9229 4.0340 -1.5883 Cl 0 0 0 0 0 0 -3.1610 2.1110 -0.8434 N 0 0 0 0 0 0 -2.5303 3.1544 -0.2746 C 0 0 0 0 0 0 -3.0546 4.0839 0.3393 O 0 0 0 0 0 0 -1.0154 3.0728 -0.4627 C 0 0 1 0 0 0 -0.6551 3.9445 -1.0097 H 0 0 0 0 0 0 -0.2250 2.8135 0.8529 C 0 0 2 0 0 0 -0.4337 3.4716 1.6959 H 0 0 0 0 0 0 1.2368 2.6794 0.4762 C 0 0 0 0 0 0 1.3853 1.5364 -0.2036 C 0 0 0 0 0 0 0.0274 0.8706 -0.3023 C 0 0 2 0 0 0 0.0440 -0.2027 -0.4891 H 0 0 0 0 0 0 -0.8434 1.7430 -1.2523 C 0 0 1 0 0 0 -0.3896 1.8846 -2.2336 H 0 0 0 0 0 0 -2.2846 1.2554 -1.4009 C 0 0 0 0 0 0 -2.5509 0.1997 -1.9760 O 0 0 0 0 0 0 -0.4977 1.3401 1.0321 C 0 0 0 0 0 0 -1.0635 0.6595 2.0523 C 0 0 0 0 0 0 -1.2870 -0.8466 2.0351 C 0 0 0 0 0 0 -0.6890 -1.5109 3.2862 C 0 0 0 0 0 0 -1.2175 -0.8628 4.5757 C 0 0 0 0 0 0 -0.9694 0.6540 4.5751 C 0 0 0 0 0 0 -1.5676 1.3230 3.3267 C 0 0 0 0 0 0 -6.9160 -0.4807 -0.0448 H 0 0 0 0 0 0 -4.4697 -0.1485 -0.1087 H 0 0 0 0 0 0 -5.0848 3.9145 -1.4865 H 0 0 0 0 0 0 -8.4524 1.3672 -0.6976 H 0 0 0 0 0 0 1.9984 3.4102 0.7093 H 0 0 0 0 0 0 2.2930 1.1429 -0.6392 H 0 0 0 0 0 0 -2.3617 -1.0295 1.9996 H 0 0 0 0 0 0 -0.8706 -1.3095 1.1426 H 0 0 0 0 0 0 0.3985 -1.4285 3.2559 H 0 0 0 0 0 0 -0.9167 -2.5775 3.2856 H 0 0 0 0 0 0 -0.7411 -1.3183 5.4446 H 0 0 0 0 0 0 -2.2864 -1.0588 4.6727 H 0 0 0 0 0 0 0.1036 0.8481 4.6117 H 0 0 0 0 0 0 -1.3934 1.1007 5.4752 H 0 0 0 0 0 0 -1.3488 2.3889 3.3442 H 0 0 0 0 0 0 -2.6548 1.2360 3.3474 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02207216 > 11_S_9_19_13_12 > 13_S_23_11_15_14 > 17_R_23_19_16_18 > 19_R_21_11_17_20 > 89.8499 > 0.000105625 > 1 > 11_S_9_19_13_12 > 13_S_23_11_15_14 > 17_R_23_19_16_18 > 19_R_21_11_17_20 > 11_S_9_19_13_12 > 13_S_23_11_15_14 > 17_R_23_19_16_18 > 19_R_21_11_17_20 > ZINC02207216-554 $$$$ ZINC02208302 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.1173 0.2853 -1.9601 C 0 0 0 0 0 0 7.0900 0.8521 -1.6214 C 0 0 0 0 0 0 5.8612 1.5460 -1.2096 C 0 0 0 0 0 0 6.2511 3.2082 -0.5993 S 0 0 0 0 0 0 4.5924 3.8032 -0.1788 C 0 0 0 0 0 0 4.6498 5.0889 0.3247 N 0 0 0 0 0 0 5.5456 5.5324 0.4389 H 0 0 0 0 0 0 3.5789 5.7815 0.7454 C 0 0 0 0 0 0 3.7800 6.8739 1.2719 O 0 0 0 0 0 0 2.2602 5.1238 0.5564 C 0 0 0 0 0 0 2.2683 3.8398 0.0865 C 0 0 0 0 0 0 3.4602 3.1964 -0.2832 N 0 0 0 0 0 0 1.0299 3.0528 -0.0731 C 0 0 0 0 0 0 1.0679 1.6613 -0.3395 C 0 0 0 0 0 0 -0.1182 0.9126 -0.4593 C 0 0 0 0 0 0 -1.3637 1.5459 -0.3102 C 0 0 0 0 0 0 -1.4147 2.9252 -0.0425 C 0 0 0 0 0 0 -0.2244 3.6747 0.0784 C 0 0 0 0 0 0 -0.3250 5.1607 0.3377 C 0 0 0 0 0 0 0.9446 5.8939 0.8871 C 0 0 0 0 0 0 0.8314 6.0284 2.4371 C 0 0 0 0 0 0 -0.3009 6.9522 2.9351 C 0 0 0 0 0 0 -0.2629 8.3247 2.2501 C 0 0 0 0 0 0 -0.2687 8.1818 0.7225 C 0 0 0 0 0 0 0.9231 7.3263 0.2544 C 0 0 0 0 0 0 9.0181 -0.2052 -2.2547 H 0 0 0 0 0 0 5.3697 0.9653 -0.4285 H 0 0 0 0 0 0 5.1851 1.6086 -2.0628 H 0 0 0 0 0 0 2.0120 1.1491 -0.4491 H 0 0 0 0 0 0 -0.0698 -0.1472 -0.6626 H 0 0 0 0 0 0 -2.2772 0.9763 -0.4016 H 0 0 0 0 0 0 -2.3745 3.4091 0.0662 H 0 0 0 0 0 0 -0.5854 5.5715 -0.6385 H 0 0 0 0 0 0 -1.2013 5.3448 0.9551 H 0 0 0 0 0 0 0.7159 5.0397 2.8838 H 0 0 0 0 0 0 1.7635 6.4226 2.8424 H 0 0 0 0 0 0 -0.2092 7.0836 4.0139 H 0 0 0 0 0 0 -1.2760 6.4915 2.7835 H 0 0 0 0 0 0 0.6340 8.8625 2.5620 H 0 0 0 0 0 0 -1.1118 8.9278 2.5741 H 0 0 0 0 0 0 -0.2101 9.1697 0.2642 H 0 0 0 0 0 0 -1.2131 7.7512 0.3893 H 0 0 0 0 0 0 1.8075 7.9046 0.5047 H 0 0 0 0 0 0 0.9285 7.2600 -0.8344 H 0 0 0 0 0 0 1 2 3 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 5 1 0 0 0 5 12 2 0 0 0 5 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 20 1 0 0 0 10 11 2 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 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02208302 > 3.2645 > 0.000102609 > 1 > ZINC02208302-555 $$$$ ZINC02208302 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 7.6034 0.0260 -2.1546 C 0 0 0 0 0 0 6.6882 0.7094 -1.7226 C 0 0 0 0 0 0 5.5966 1.5435 -1.1998 C 0 0 0 0 0 0 6.2402 3.1644 -0.6920 S 0 0 0 0 0 0 4.7814 4.0684 -0.0671 C 0 0 0 0 0 0 4.8218 5.2739 0.4015 N 0 0 0 0 0 0 3.5701 2.4126 -0.5407 H 0 0 0 0 0 0 3.6538 5.8952 0.8623 C 0 0 0 0 0 0 3.7498 6.9637 1.4624 O 0 0 0 0 0 0 2.3511 5.2069 0.6418 C 0 0 0 0 0 0 2.4134 3.9238 0.2021 C 0 0 0 0 0 0 3.6153 3.3321 -0.1409 N 0 0 0 0 0 0 1.2208 3.0777 0.0112 C 0 0 0 0 0 0 1.3077 1.6699 -0.1364 C 0 0 0 0 0 0 0.1466 0.8885 -0.2903 C 0 0 0 0 0 0 -1.1179 1.5022 -0.2885 C 0 0 0 0 0 0 -1.2161 2.8950 -0.1237 C 0 0 0 0 0 0 -0.0527 3.6780 0.0332 C 0 0 0 0 0 0 -0.1910 5.1765 0.2028 C 0 0 0 0 0 0 0.9943 5.9306 0.8951 C 0 0 0 0 0 0 0.7548 5.9912 2.4329 C 0 0 0 0 0 0 -0.4555 6.8427 2.8707 C 0 0 0 0 0 0 -0.4243 8.2459 2.2492 C 0 0 0 0 0 0 -0.2925 8.1762 0.7217 C 0 0 0 0 0 0 0.9683 7.3876 0.3220 C 0 0 0 0 0 0 8.4120 -0.5608 -2.5298 H 0 0 0 0 0 0 5.1495 1.0277 -0.3497 H 0 0 0 0 0 0 4.8486 1.6586 -1.9847 H 0 0 0 0 0 0 2.2570 1.1592 -0.1137 H 0 0 0 0 0 0 0.2244 -0.1834 -0.4010 H 0 0 0 0 0 0 -2.0116 0.9060 -0.4048 H 0 0 0 0 0 0 -2.1907 3.3618 -0.1170 H 0 0 0 0 0 0 -0.3027 5.5461 -0.8173 H 0 0 0 0 0 0 -1.1446 5.3897 0.6809 H 0 0 0 0 0 0 0.6484 4.9801 2.8287 H 0 0 0 0 0 0 1.6367 6.4039 2.9236 H 0 0 0 0 0 0 -0.4611 6.9281 3.9580 H 0 0 0 0 0 0 -1.3909 6.3463 2.6158 H 0 0 0 0 0 0 0.4156 8.8074 2.6615 H 0 0 0 0 0 0 -1.3253 8.7959 2.5233 H 0 0 0 0 0 0 -0.2339 9.1866 0.3152 H 0 0 0 0 0 0 -1.1866 7.7301 0.2862 H 0 0 0 0 0 0 1.8009 7.9899 0.6716 H 0 0 0 0 0 0 1.0686 7.3705 -0.7641 H 0 0 0 0 0 0 1 2 3 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 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02208302 > 23.8874 > 8.12712e-05 > 1 > ZINC02208302-556 $$$$ ZINC02208302 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 7.7300 0.1230 -1.9700 C 0 0 0 0 0 0 6.7650 0.7849 -1.6209 C 0 0 0 0 0 0 5.6155 1.5958 -1.1952 C 0 0 0 0 0 0 6.1819 3.1836 -0.5223 S 0 0 0 0 0 0 4.6439 3.9780 -0.1034 C 0 0 0 0 0 0 4.7485 5.1874 0.4096 N 0 0 0 0 0 0 2.9211 7.3479 1.6244 H 0 0 0 0 0 0 3.6099 5.8114 0.7221 C 0 0 0 0 0 0 3.7546 7.0151 1.3392 O 0 0 0 0 0 0 2.3334 5.2401 0.4849 C 0 0 0 0 0 0 2.3711 3.9081 0.0037 C 0 0 0 0 0 0 3.5298 3.2986 -0.3061 N 0 0 0 0 0 0 1.1556 3.0801 -0.1220 C 0 0 0 0 0 0 1.2147 1.6766 -0.3056 C 0 0 0 0 0 0 0.0421 0.9009 -0.3821 C 0 0 0 0 0 0 -1.2147 1.5206 -0.2735 C 0 0 0 0 0 0 -1.2910 2.9131 -0.0934 C 0 0 0 0 0 0 -0.1123 3.6869 -0.0169 C 0 0 0 0 0 0 -0.2234 5.1906 0.1270 C 0 0 0 0 0 0 0.9807 5.9384 0.7935 C 0 0 0 0 0 0 0.7890 5.9701 2.3383 C 0 0 0 0 0 0 -0.3910 6.8337 2.8262 C 0 0 0 0 0 0 -0.3548 8.2472 2.2304 C 0 0 0 0 0 0 -0.2909 8.1982 0.6983 C 0 0 0 0 0 0 0.9344 7.3966 0.2243 C 0 0 0 0 0 0 8.5807 -0.4456 -2.2712 H 0 0 0 0 0 0 5.0547 1.0466 -0.4386 H 0 0 0 0 0 0 4.9624 1.7632 -2.0519 H 0 0 0 0 0 0 2.1732 1.1839 -0.3817 H 0 0 0 0 0 0 0.1101 -0.1684 -0.5213 H 0 0 0 0 0 0 -2.1175 0.9298 -0.3329 H 0 0 0 0 0 0 -2.2603 3.3853 -0.0224 H 0 0 0 0 0 0 -0.3273 5.5310 -0.9043 H 0 0 0 0 0 0 -1.1729 5.4412 0.5967 H 0 0 0 0 0 0 0.6717 4.9524 2.7152 H 0 0 0 0 0 0 1.6870 6.3522 2.8226 H 0 0 0 0 0 0 -0.3685 6.8962 3.9150 H 0 0 0 0 0 0 -1.3406 6.3566 2.5848 H 0 0 0 0 0 0 0.5076 8.7903 2.6196 H 0 0 0 0 0 0 -1.2360 8.8063 2.5485 H 0 0 0 0 0 0 -0.2393 9.2134 0.3021 H 0 0 0 0 0 0 -1.2111 7.7710 0.2989 H 0 0 0 0 0 0 1.7904 7.9985 0.5060 H 0 0 0 0 0 0 0.9632 7.3792 -0.8667 H 0 0 0 0 0 0 1 2 3 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 5 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC02208302 > -70.5135 > 7.56048e-05 > 1 > ZINC02208302-557 $$$$ ZINC02212760 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.8333 6.9605 0.2293 C 0 0 0 0 0 0 -1.0116 5.6922 0.1632 C 0 0 0 0 0 0 0.4065 5.7686 0.1488 C 0 0 0 0 0 0 1.1597 4.6214 0.0859 C 0 0 0 0 0 0 0.5067 3.4304 0.0413 N 0 0 0 0 0 0 -0.9021 3.3828 0.0597 C 0 0 0 0 0 0 -1.6302 4.5139 0.1195 N 0 0 0 0 0 0 -1.2147 2.0431 0.0002 C 0 0 0 0 0 0 0.0388 1.3760 -0.0496 C 0 0 0 0 0 0 1.0782 2.1787 -0.0260 N 0 0 0 0 0 0 -2.5457 1.4222 -0.0149 C 0 0 0 0 0 0 -3.6546 2.0508 0.5962 C 0 0 0 0 0 0 -4.9234 1.4401 0.5792 C 0 0 0 0 0 0 -5.0975 0.1933 -0.0479 C 0 0 0 0 0 0 -4.0007 -0.4422 -0.6576 C 0 0 0 0 0 0 -2.7317 0.1684 -0.6402 C 0 0 0 0 0 0 -6.6514 -0.5548 -0.0691 Cl 0 0 0 0 0 0 2.5082 4.6027 0.0664 N 0 0 0 0 0 0 3.4480 5.7096 0.0385 C 0 0 0 0 0 0 3.5241 6.3416 -1.3649 C 0 0 0 0 0 0 4.5333 7.5002 -1.4009 C 0 0 0 0 0 0 5.9239 7.0432 -0.9318 C 0 0 0 0 0 0 5.8539 6.4010 0.4629 C 0 0 0 0 0 0 4.8421 5.2443 0.4942 C 0 0 0 0 0 0 -1.6223 7.5016 1.1516 H 0 0 0 0 0 0 -1.6006 7.6084 -0.6157 H 0 0 0 0 0 0 -2.9006 6.7372 0.2021 H 0 0 0 0 0 0 0.8937 6.7361 0.1861 H 0 0 0 0 0 0 0.2024 0.3082 -0.0971 H 0 0 0 0 0 0 -3.5460 3.0060 1.0886 H 0 0 0 0 0 0 -5.7641 1.9288 1.0484 H 0 0 0 0 0 0 -4.1350 -1.3983 -1.1409 H 0 0 0 0 0 0 -1.9074 -0.3349 -1.1229 H 0 0 0 0 0 0 2.8760 3.6573 0.0157 H 0 0 0 0 0 0 3.0994 6.4637 0.7459 H 0 0 0 0 0 0 3.8142 5.5858 -2.0965 H 0 0 0 0 0 0 2.5440 6.7055 -1.6744 H 0 0 0 0 0 0 4.1800 8.3118 -0.7637 H 0 0 0 0 0 0 4.5965 7.9061 -2.4111 H 0 0 0 0 0 0 6.6108 7.8904 -0.9187 H 0 0 0 0 0 0 6.3335 6.3262 -1.6449 H 0 0 0 0 0 0 5.5701 7.1538 1.1996 H 0 0 0 0 0 0 6.8402 6.0396 0.7562 H 0 0 0 0 0 0 4.7894 4.8354 1.5042 H 0 0 0 0 0 0 5.1972 4.4377 -0.1492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC02212760 > 0.581875 > 8.65861e-05 > 1 > ZINC02212760-558 $$$$ ZINC02217706 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 7.5903 -0.2942 -0.9388 C 0 0 0 0 0 0 7.1112 0.7950 -1.5594 C 0 0 0 0 0 0 5.8616 1.5402 -1.1418 C 0 0 0 0 0 0 6.2409 3.2071 -0.5386 S 0 0 0 0 0 0 4.5781 3.8066 -0.1350 C 0 0 0 0 0 0 4.6335 5.0934 0.3658 N 0 0 0 0 0 0 5.5293 5.5350 0.4881 H 0 0 0 0 0 0 3.5603 5.7895 0.7746 C 0 0 0 0 0 0 3.7590 6.8831 1.2998 O 0 0 0 0 0 0 2.2420 5.1344 0.5751 C 0 0 0 0 0 0 2.2516 3.8493 0.1082 C 0 0 0 0 0 0 3.4453 3.2023 -0.2488 N 0 0 0 0 0 0 1.0130 3.0646 -0.0611 C 0 0 0 0 0 0 1.0504 1.6726 -0.3252 C 0 0 0 0 0 0 -0.1361 0.9261 -0.4544 C 0 0 0 0 0 0 -1.3816 1.5622 -0.3171 C 0 0 0 0 0 0 -1.4320 2.9420 -0.0519 C 0 0 0 0 0 0 -0.2414 3.6892 0.0784 C 0 0 0 0 0 0 -0.3414 5.1759 0.3346 C 0 0 0 0 0 0 0.9251 5.9080 0.8923 C 0 0 0 0 0 0 0.7991 6.0477 2.4409 C 0 0 0 0 0 0 -0.3352 6.9757 2.9264 C 0 0 0 0 0 0 -0.2881 8.3460 2.2374 C 0 0 0 0 0 0 -0.2815 8.1982 0.7103 C 0 0 0 0 0 0 0.9122 7.3385 0.2549 C 0 0 0 0 0 0 8.4913 -0.7800 -1.2848 H 0 0 0 0 0 0 7.0932 -0.7170 -0.0775 H 0 0 0 0 0 0 7.6381 1.1920 -2.4157 H 0 0 0 0 0 0 5.3395 0.9911 -0.3568 H 0 0 0 0 0 0 5.1821 1.6084 -1.9922 H 0 0 0 0 0 0 1.9944 1.1584 -0.4259 H 0 0 0 0 0 0 -0.0881 -0.1340 -0.6558 H 0 0 0 0 0 0 -2.2954 0.9943 -0.4157 H 0 0 0 0 0 0 -2.3919 3.4280 0.0476 H 0 0 0 0 0 0 -0.5940 5.5855 -0.6441 H 0 0 0 0 0 0 -1.2219 5.3622 0.9453 H 0 0 0 0 0 0 0.6774 5.0607 2.8896 H 0 0 0 0 0 0 1.7286 6.4410 2.8530 H 0 0 0 0 0 0 -0.2524 7.1103 4.0055 H 0 0 0 0 0 0 -1.3102 6.5169 2.7679 H 0 0 0 0 0 0 0.6073 8.8826 2.5552 H 0 0 0 0 0 0 -1.1384 8.9521 2.5524 H 0 0 0 0 0 0 -0.2168 9.1845 0.2493 H 0 0 0 0 0 0 -1.2241 7.7686 0.3706 H 0 0 0 0 0 0 1.7959 7.9156 0.5107 H 0 0 0 0 0 0 0.9266 7.2687 -0.8336 H 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 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 20 1 0 0 0 10 11 2 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 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02217706 > 5.84576 > 0.000108263 > 1 > ZINC02217706-559 $$$$ ZINC02217706 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 7.1977 -0.3878 -0.9328 C 0 0 0 0 0 0 6.8237 0.7463 -1.5447 C 0 0 0 0 0 0 5.6514 1.6042 -1.1186 C 0 0 0 0 0 0 6.1929 3.2232 -0.5030 S 0 0 0 0 0 0 4.6473 4.0100 -0.0882 C 0 0 0 0 0 0 4.7436 5.2226 0.4191 N 0 0 0 0 0 0 2.9011 7.3771 1.6214 H 0 0 0 0 0 0 3.6008 5.8410 0.7269 C 0 0 0 0 0 0 3.7371 7.0483 1.3390 O 0 0 0 0 0 0 2.3281 5.2610 0.4899 C 0 0 0 0 0 0 2.3747 3.9275 0.0139 C 0 0 0 0 0 0 3.5376 3.3237 -0.2911 N 0 0 0 0 0 0 1.1644 3.0917 -0.1110 C 0 0 0 0 0 0 1.2324 1.6880 -0.2901 C 0 0 0 0 0 0 0.0647 0.9048 -0.3657 C 0 0 0 0 0 0 -1.1960 1.5172 -0.2609 C 0 0 0 0 0 0 -1.2811 2.9097 -0.0854 C 0 0 0 0 0 0 -0.1074 3.6910 -0.0098 C 0 0 0 0 0 0 -0.2280 5.1945 0.1287 C 0 0 0 0 0 0 0.9708 5.9525 0.7936 C 0 0 0 0 0 0 0.7767 5.9896 2.3380 C 0 0 0 0 0 0 -0.4092 6.8481 2.8206 C 0 0 0 0 0 0 -0.3806 8.2592 2.2188 C 0 0 0 0 0 0 -0.3143 8.2041 0.6870 C 0 0 0 0 0 0 0.9164 7.4079 0.2181 C 0 0 0 0 0 0 8.0482 -0.9540 -1.2833 H 0 0 0 0 0 0 6.6629 -0.7655 -0.0734 H 0 0 0 0 0 0 7.3847 1.0996 -2.3983 H 0 0 0 0 0 0 5.0821 1.1015 -0.3357 H 0 0 0 0 0 0 4.9817 1.7448 -1.9676 H 0 0 0 0 0 0 2.1940 1.2010 -0.3635 H 0 0 0 0 0 0 0.1395 -0.1644 -0.5016 H 0 0 0 0 0 0 -2.0951 0.9207 -0.3197 H 0 0 0 0 0 0 -2.2534 3.3763 -0.0174 H 0 0 0 0 0 0 -0.3330 5.5305 -0.9039 H 0 0 0 0 0 0 -1.1795 5.4409 0.5966 H 0 0 0 0 0 0 0.6649 4.9727 2.7191 H 0 0 0 0 0 0 1.6717 6.3790 2.8219 H 0 0 0 0 0 0 -0.3885 6.9155 3.9092 H 0 0 0 0 0 0 -1.3555 6.3643 2.5800 H 0 0 0 0 0 0 0.4780 8.8092 2.6068 H 0 0 0 0 0 0 -1.2656 8.8144 2.5333 H 0 0 0 0 0 0 -0.2684 9.2178 0.2866 H 0 0 0 0 0 0 -1.2314 7.7695 0.2882 H 0 0 0 0 0 0 1.7684 8.0161 0.4984 H 0 0 0 0 0 0 0.9468 7.3859 -0.8727 H 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02217706 > -66.7053 > 8.70546e-05 > 1 > ZINC02217706-560 $$$$ ZINC02217706 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 7.1977 -0.3878 -0.9328 C 0 0 0 0 0 0 6.8237 0.7463 -1.5447 C 0 0 0 0 0 0 5.6514 1.6042 -1.1186 C 0 0 0 0 0 0 6.1929 3.2232 -0.5030 S 0 0 0 0 0 0 4.6473 4.0100 -0.0882 C 0 0 0 0 0 0 4.7436 5.2226 0.4191 N 0 0 0 0 0 0 2.9011 7.3771 1.6214 H 0 0 0 0 0 0 3.6008 5.8410 0.7269 C 0 0 0 0 0 0 3.7371 7.0483 1.3390 O 0 0 0 0 0 0 2.3281 5.2610 0.4899 C 0 0 0 0 0 0 2.3747 3.9275 0.0139 C 0 0 0 0 0 0 3.5376 3.3237 -0.2911 N 0 0 0 0 0 0 1.1644 3.0917 -0.1110 C 0 0 0 0 0 0 1.2324 1.6880 -0.2901 C 0 0 0 0 0 0 0.0647 0.9048 -0.3657 C 0 0 0 0 0 0 -1.1960 1.5172 -0.2609 C 0 0 0 0 0 0 -1.2811 2.9097 -0.0854 C 0 0 0 0 0 0 -0.1074 3.6910 -0.0098 C 0 0 0 0 0 0 -0.2280 5.1945 0.1287 C 0 0 0 0 0 0 0.9708 5.9525 0.7936 C 0 0 0 0 0 0 0.7767 5.9896 2.3380 C 0 0 0 0 0 0 -0.4092 6.8481 2.8206 C 0 0 0 0 0 0 -0.3806 8.2592 2.2188 C 0 0 0 0 0 0 -0.3143 8.2041 0.6870 C 0 0 0 0 0 0 0.9164 7.4079 0.2181 C 0 0 0 0 0 0 8.0482 -0.9540 -1.2833 H 0 0 0 0 0 0 6.6629 -0.7655 -0.0734 H 0 0 0 0 0 0 7.3847 1.0996 -2.3983 H 0 0 0 0 0 0 5.0821 1.1015 -0.3357 H 0 0 0 0 0 0 4.9817 1.7448 -1.9676 H 0 0 0 0 0 0 2.1940 1.2010 -0.3635 H 0 0 0 0 0 0 0.1395 -0.1644 -0.5016 H 0 0 0 0 0 0 -2.0951 0.9207 -0.3197 H 0 0 0 0 0 0 -2.2534 3.3763 -0.0174 H 0 0 0 0 0 0 -0.3330 5.5305 -0.9039 H 0 0 0 0 0 0 -1.1795 5.4409 0.5966 H 0 0 0 0 0 0 0.6649 4.9727 2.7191 H 0 0 0 0 0 0 1.6717 6.3790 2.8219 H 0 0 0 0 0 0 -0.3885 6.9155 3.9092 H 0 0 0 0 0 0 -1.3555 6.3643 2.5800 H 0 0 0 0 0 0 0.4780 8.8092 2.6068 H 0 0 0 0 0 0 -1.2656 8.8144 2.5333 H 0 0 0 0 0 0 -0.2684 9.2178 0.2866 H 0 0 0 0 0 0 -1.2314 7.7695 0.2882 H 0 0 0 0 0 0 1.7684 8.0161 0.4984 H 0 0 0 0 0 0 0.9468 7.3859 -0.8727 H 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC02217706 > -66.7053 > 8.70546e-05 > 1 > ZINC02217706-561 $$$$ ZINC02218301 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.0844 0.8409 -0.0852 C 0 0 0 0 0 0 -0.6136 1.3937 1.1377 C 0 0 0 0 0 0 -2.0130 1.6340 1.1049 C 0 0 0 0 0 0 -2.6535 2.1393 2.2103 C 0 0 0 0 0 0 -1.9095 2.3931 3.3189 N 0 0 0 0 0 0 -0.5221 2.1424 3.3255 C 0 0 0 0 0 0 0.0953 1.6491 2.2355 N 0 0 0 0 0 0 -0.0990 2.5103 4.5833 C 0 0 0 0 0 0 -1.2719 2.9586 5.2481 C 0 0 0 0 0 0 -2.3621 2.8983 4.5180 N 0 0 0 0 0 0 1.2624 2.4616 5.1324 C 0 0 0 0 0 0 2.2068 1.5179 4.6679 C 0 0 0 0 0 0 3.5064 1.4791 5.2087 C 0 0 0 0 0 0 3.8761 2.3827 6.2211 C 0 0 0 0 0 0 2.9439 3.3249 6.6922 C 0 0 0 0 0 0 1.6440 3.3633 6.1517 C 0 0 0 0 0 0 5.4678 2.3357 6.8836 Cl 0 0 0 0 0 0 -3.9767 2.3983 2.2655 N 0 0 0 0 0 0 -4.9930 2.2632 1.2356 C 0 0 0 0 0 0 -6.3842 2.1813 1.8735 C 0 0 0 0 0 0 -4.9100 3.4180 0.2277 C 0 0 0 0 0 0 -0.3137 -0.1418 -0.3376 H 0 0 0 0 0 0 1.1565 0.7395 0.0884 H 0 0 0 0 0 0 -0.0600 1.5046 -0.9376 H 0 0 0 0 0 0 -2.5749 1.4202 0.2032 H 0 0 0 0 0 0 -1.3409 3.3239 6.2635 H 0 0 0 0 0 0 1.9460 0.8100 3.8949 H 0 0 0 0 0 0 4.2205 0.7548 4.8466 H 0 0 0 0 0 0 3.2286 4.0200 7.4679 H 0 0 0 0 0 0 0.9494 4.1016 6.5234 H 0 0 0 0 0 0 -4.2524 2.7639 3.1726 H 0 0 0 0 0 0 -4.8151 1.3254 0.7070 H 0 0 0 0 0 0 -6.6288 3.0899 2.4249 H 0 0 0 0 0 0 -7.1545 2.0393 1.1146 H 0 0 0 0 0 0 -6.4525 1.3409 2.5655 H 0 0 0 0 0 0 -5.0812 4.3809 0.7105 H 0 0 0 0 0 0 -3.9339 3.4607 -0.2556 H 0 0 0 0 0 0 -5.6571 3.3058 -0.5587 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 18 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 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 1 0 0 0 19 21 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC02218301 > -4.45567 > 9.85573e-05 > 1 > ZINC02218301-562 $$$$ ZINC02231021 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.6235 6.9462 0.1921 C 0 0 0 0 0 0 -0.8629 5.6402 0.1299 C 0 0 0 0 0 0 0.5569 5.6497 0.0983 C 0 0 0 0 0 0 1.2545 4.4679 0.0389 C 0 0 0 0 0 0 0.5463 3.3083 0.0149 N 0 0 0 0 0 0 -0.8630 3.3272 0.0500 C 0 0 0 0 0 0 -1.5365 4.4918 0.1060 N 0 0 0 0 0 0 -1.2387 2.0030 0.0087 C 0 0 0 0 0 0 -0.0184 1.2773 -0.0482 C 0 0 0 0 0 0 1.0576 2.0306 -0.0453 N 0 0 0 0 0 0 -2.5974 1.4453 0.0158 C 0 0 0 0 0 0 -3.6682 2.1316 0.6326 C 0 0 0 0 0 0 -4.9643 1.5810 0.6369 C 0 0 0 0 0 0 -5.2041 0.3373 0.0256 C 0 0 0 0 0 0 -4.1457 -0.3553 -0.5897 C 0 0 0 0 0 0 -2.8494 0.1951 -0.5936 C 0 0 0 0 0 0 -6.7915 -0.3373 0.0304 Cl 0 0 0 0 0 0 2.6000 4.3877 0.0038 N 0 0 0 0 0 0 3.5824 5.4550 -0.0447 C 0 0 0 0 0 0 3.6769 6.1267 -1.4154 C 0 0 0 0 0 0 5.0552 6.7978 -1.4241 C 0 0 0 0 0 0 5.8971 6.0683 -0.3638 C 0 0 0 0 0 0 5.0052 4.9572 0.1991 C 0 0 0 0 0 0 -1.3759 7.4864 1.1058 H 0 0 0 0 0 0 -1.3714 7.5738 -0.6627 H 0 0 0 0 0 0 -2.7004 6.7730 0.1803 H 0 0 0 0 0 0 1.0903 6.5930 0.1203 H 0 0 0 0 0 0 0.0944 0.2026 -0.0859 H 0 0 0 0 0 0 -3.5091 3.0856 1.1133 H 0 0 0 0 0 0 -5.7756 2.1134 1.1104 H 0 0 0 0 0 0 -4.3305 -1.3091 -1.0610 H 0 0 0 0 0 0 -2.0554 -0.3513 -1.0802 H 0 0 0 0 0 0 2.9266 3.4269 -0.0364 H 0 0 0 0 0 0 3.3406 6.2042 0.7113 H 0 0 0 0 0 0 3.6390 5.3737 -2.2045 H 0 0 0 0 0 0 2.8675 6.8339 -1.5989 H 0 0 0 0 0 0 4.9649 7.8532 -1.1638 H 0 0 0 0 0 0 5.5121 6.7455 -2.4131 H 0 0 0 0 0 0 6.1724 6.7641 0.4301 H 0 0 0 0 0 0 6.8224 5.6667 -0.7787 H 0 0 0 0 0 0 5.2054 4.7529 1.2518 H 0 0 0 0 0 0 5.1862 4.0364 -0.3580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC02231021 > 11.742 > 7.6715e-05 > 1 > ZINC02231021-563 $$$$ ZINC02236847 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.1203 6.1487 -1.0390 C 0 0 0 0 0 0 -0.0493 6.2268 -0.0759 C 0 0 0 0 0 0 -1.0059 7.1601 -0.2055 C 0 0 0 0 0 0 -0.0778 5.1999 1.0493 C 0 0 0 0 0 0 -0.0085 3.8117 0.5540 N 0 0 0 0 0 0 -1.1390 3.2239 0.0770 C 0 0 0 0 0 0 -1.1556 1.9479 -0.4193 C 0 0 0 0 0 0 -2.4460 1.5408 -0.8641 C 0 0 0 0 0 0 -3.3806 2.4952 -0.7004 C 0 0 0 0 0 0 -2.7467 3.9521 -0.0015 S 0 0 0 0 0 0 -4.7348 2.1264 -1.1513 C 0 0 0 0 0 0 -4.4999 0.7273 -1.7828 C 0 0 0 0 0 0 -3.0297 0.3150 -1.4742 C 0 0 0 0 0 0 0.1155 1.1865 -0.4336 C 0 0 0 0 0 0 0.1544 0.0349 -0.8768 O 0 0 0 0 0 0 1.2012 1.8419 0.0694 N 0 0 0 0 0 0 1.1780 3.1243 0.5668 C 0 0 0 0 0 0 2.2041 3.6465 1.0116 O 0 0 0 0 0 0 2.4471 1.1459 0.0677 C 0 0 0 0 0 0 2.7653 0.2551 1.1188 C 0 0 0 0 0 0 3.9954 -0.4309 1.1152 C 0 0 0 0 0 0 4.9120 -0.2308 0.0645 C 0 0 0 0 0 0 4.6004 0.6558 -0.9839 C 0 0 0 0 0 0 3.3715 1.3433 -0.9842 C 0 0 0 0 0 0 5.7240 0.8993 -2.2696 Cl 0 0 0 0 0 0 1.0830 5.2265 -1.6184 H 0 0 0 0 0 0 1.1175 6.9838 -1.7400 H 0 0 0 0 0 0 2.0628 6.1723 -0.4906 H 0 0 0 0 0 0 -1.8355 7.2133 0.4843 H 0 0 0 0 0 0 -0.9776 7.8872 -1.0038 H 0 0 0 0 0 0 -0.9712 5.3314 1.6606 H 0 0 0 0 0 0 0.7433 5.4315 1.7301 H 0 0 0 0 0 0 -5.4196 2.0745 -0.3042 H 0 0 0 0 0 0 -5.1265 2.8434 -1.8736 H 0 0 0 0 0 0 -5.2173 -0.0113 -1.4238 H 0 0 0 0 0 0 -4.6297 0.7985 -2.8634 H 0 0 0 0 0 0 -2.9941 -0.5206 -0.7742 H 0 0 0 0 0 0 -2.4955 0.0171 -2.3773 H 0 0 0 0 0 0 2.0693 0.0944 1.9298 H 0 0 0 0 0 0 4.2367 -1.1111 1.9189 H 0 0 0 0 0 0 5.8560 -0.7561 0.0607 H 0 0 0 0 0 0 3.1462 2.0228 -1.7928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 17 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 M END > ZINC02236847 > 44.4547 > 6.85288e-05 > 1 > ZINC02236847-564 $$$$ ZINC02242020 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.1706 1.0978 0.0492 C 0 0 0 0 0 0 -0.5859 1.5689 1.1544 O 0 0 0 0 0 0 -1.8907 1.1471 1.2726 C 0 0 0 0 0 0 -2.5338 0.2697 0.3672 C 0 0 0 0 0 0 -3.8773 -0.1099 0.5673 C 0 0 0 0 0 0 -4.6319 0.3652 1.6680 C 0 0 0 0 0 0 -3.9553 1.2454 2.5642 C 0 0 0 0 0 0 -2.6170 1.6307 2.3745 C 0 0 0 0 0 0 -4.8711 1.5663 3.5436 N 0 0 0 0 0 0 -4.7003 2.1763 4.3294 H 0 0 0 0 0 0 -6.0782 0.9327 3.3051 C 0 0 0 0 0 0 -5.9834 0.1839 2.1581 C 0 0 0 0 0 0 -7.0229 -0.6476 1.5414 C 0 0 0 0 0 0 -8.2445 -0.9771 2.0810 C 0 0 0 0 0 0 -9.2022 -1.9805 1.0262 S 0 0 0 0 0 0 -7.8924 -1.9173 -0.1380 C 0 0 0 0 0 0 -6.8500 -1.1983 0.2650 N 0 0 0 0 0 0 -7.9444 -2.5531 -1.3631 N 0 0 0 0 0 0 -8.9357 -3.3999 -1.9976 C 0 0 0 0 0 0 -8.9208 -4.8176 -1.3963 C 0 0 0 0 0 0 -9.9596 -5.7230 -2.0770 C 0 0 0 0 0 0 -9.7478 -5.7700 -3.5987 C 0 0 0 0 0 0 -9.7544 -4.3561 -4.2019 C 0 0 0 0 0 0 -8.7140 -3.4538 -3.5195 C 0 0 0 0 0 0 0.2671 0.0114 0.0671 H 0 0 0 0 0 0 1.1748 1.5188 0.0947 H 0 0 0 0 0 0 -0.2740 1.4065 -0.8979 H 0 0 0 0 0 0 -2.0193 -0.1297 -0.4934 H 0 0 0 0 0 0 -4.3448 -0.7803 -0.1369 H 0 0 0 0 0 0 -2.1355 2.2986 3.0708 H 0 0 0 0 0 0 -6.9212 1.0646 3.9681 H 0 0 0 0 0 0 -8.6397 -0.6920 3.0417 H 0 0 0 0 0 0 -7.1122 -2.3950 -1.9100 H 0 0 0 0 0 0 -9.9138 -2.9536 -1.8090 H 0 0 0 0 0 0 -7.9284 -5.2576 -1.5054 H 0 0 0 0 0 0 -9.1224 -4.7768 -0.3253 H 0 0 0 0 0 0 -10.9625 -5.3543 -1.8578 H 0 0 0 0 0 0 -9.9035 -6.7297 -1.6615 H 0 0 0 0 0 0 -10.5240 -6.3783 -4.0648 H 0 0 0 0 0 0 -8.7983 -6.2592 -3.8214 H 0 0 0 0 0 0 -10.7464 -3.9158 -4.0922 H 0 0 0 0 0 0 -9.5566 -4.4072 -5.2731 H 0 0 0 0 0 0 -8.7713 -2.4498 -3.9426 H 0 0 0 0 0 0 -7.7133 -3.8284 -3.7399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC02242020 > -13.0122 > 7.34578e-05 > 1 > ZINC02242020-565 $$$$ ZINC02252801 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.2368 5.5765 1.1298 C 0 0 0 0 0 0 1.3228 4.0450 1.1868 C 0 0 0 0 0 0 0.6509 3.5152 2.4643 C 0 0 0 0 0 0 0.7471 3.4213 -0.1111 C 0 0 0 0 0 0 0.8280 1.9311 -0.1436 N 0 0 0 0 0 0 2.0753 1.4015 -0.3882 C 0 0 0 0 0 0 3.0092 2.1315 -0.7314 O 0 0 0 0 0 0 2.2283 -0.0652 -0.2474 C 0 0 0 0 0 0 1.0897 -0.7861 -0.1669 C 0 0 0 0 0 0 -0.1401 -0.1527 -0.0896 N 0 0 0 0 0 0 -0.9590 -0.7315 0.0196 H 0 0 0 0 0 0 -0.3200 1.1788 0.0295 C 0 0 0 0 0 0 -1.8809 1.6879 0.3297 S 0 0 0 0 0 0 1.0418 -2.2544 -0.0819 C 0 0 0 0 0 0 -0.1524 -2.9910 -0.2841 C 0 0 0 0 0 0 -0.1474 -4.3974 -0.2224 C 0 0 0 0 0 0 1.0516 -5.0850 0.0337 C 0 0 0 0 0 0 2.2433 -4.3628 0.2227 C 0 0 0 0 0 0 2.2402 -2.9531 0.1596 C 0 0 0 0 0 0 3.5389 -2.2032 0.3825 C 0 0 0 0 0 0 3.6323 -0.7367 -0.1656 C 0 0 0 0 0 0 4.6036 0.0265 0.7963 C 0 0 0 0 0 0 6.0472 -0.5064 0.7504 C 0 0 0 0 0 0 6.6069 -0.4266 -0.6760 C 0 0 0 0 0 0 5.7262 -1.2042 -1.6633 C 0 0 0 0 0 0 4.2511 -0.7553 -1.5961 C 0 0 0 0 0 0 0.2015 5.9154 1.0772 H 0 0 0 0 0 0 1.6906 6.0310 2.0110 H 0 0 0 0 0 0 1.7595 5.9676 0.2563 H 0 0 0 0 0 0 2.3828 3.7939 1.2505 H 0 0 0 0 0 0 -0.4208 3.7178 2.4614 H 0 0 0 0 0 0 0.7871 2.4399 2.5774 H 0 0 0 0 0 0 1.0722 3.9857 3.3531 H 0 0 0 0 0 0 1.2845 3.8305 -0.9694 H 0 0 0 0 0 0 -0.2565 3.8106 -0.2732 H 0 0 0 0 0 0 -1.0879 -2.4990 -0.5025 H 0 0 0 0 0 0 -1.0633 -4.9497 -0.3772 H 0 0 0 0 0 0 1.0586 -6.1646 0.0813 H 0 0 0 0 0 0 3.1622 -4.8971 0.4181 H 0 0 0 0 0 0 4.3633 -2.8217 0.0339 H 0 0 0 0 0 0 3.6468 -2.1879 1.4678 H 0 0 0 0 0 0 4.6808 1.0835 0.5569 H 0 0 0 0 0 0 4.2294 -0.0055 1.8205 H 0 0 0 0 0 0 6.0970 -1.5318 1.1171 H 0 0 0 0 0 0 6.6746 0.0826 1.4205 H 0 0 0 0 0 0 7.6267 -0.8127 -0.7012 H 0 0 0 0 0 0 6.6663 0.6181 -0.9860 H 0 0 0 0 0 0 5.8171 -2.2734 -1.4761 H 0 0 0 0 0 0 6.1016 -1.0565 -2.6767 H 0 0 0 0 0 0 3.6507 -1.3893 -2.2504 H 0 0 0 0 0 0 4.2006 0.2429 -2.0320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC02252801 > 33.9451 > 6.38631e-05 > 1 > ZINC02252801-566 $$$$ ZINC02262544 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.4380 4.7985 0.1701 C 0 0 0 0 0 0 0.6227 3.5461 0.1201 C 0 0 0 0 0 0 1.0168 2.2378 0.1246 C 0 0 0 0 0 0 -0.1589 1.4440 0.0684 C 0 0 0 0 0 0 -1.2563 2.2660 0.0262 C 0 0 0 0 0 0 -0.7674 3.5699 0.0611 N 0 0 0 0 0 0 -1.5495 4.7424 0.0421 C 0 0 0 0 0 0 -2.0827 5.2497 1.2440 C 0 0 0 0 0 0 -2.8646 6.4218 1.2241 C 0 0 0 0 0 0 -3.1115 7.0829 0.0051 C 0 0 0 0 0 0 -2.5786 6.5743 -1.1955 C 0 0 0 0 0 0 -1.7965 5.4024 -1.1784 C 0 0 0 0 0 0 -4.2309 8.7622 -0.0214 Br 0 0 0 0 0 0 -2.7245 1.9546 -0.0435 C 0 0 0 0 0 0 -0.1342 -0.0263 0.0606 C 0 0 0 0 0 0 -1.2062 -0.7328 0.0230 N 0 0 0 0 0 0 -1.0585 -2.0818 0.0201 N 0 0 0 0 0 0 -2.1108 -2.9848 -0.0198 C 0 0 0 0 0 0 -1.9773 -4.2060 -0.0223 O 0 0 0 0 0 0 -3.2973 -2.3506 -0.0554 O 0 0 0 0 0 0 -4.4862 -3.1179 -0.0991 C 0 0 0 0 0 0 1.2915 5.3952 -0.7304 H 0 0 0 0 0 0 1.1635 5.4087 1.0310 H 0 0 0 0 0 0 2.5007 4.5692 0.2493 H 0 0 0 0 0 0 2.0394 1.8914 0.1664 H 0 0 0 0 0 0 -1.8905 4.7376 2.1758 H 0 0 0 0 0 0 -3.2765 6.8159 2.1414 H 0 0 0 0 0 0 -2.7724 7.0849 -2.1273 H 0 0 0 0 0 0 -1.3866 5.0065 -2.0962 H 0 0 0 0 0 0 -3.0450 1.4253 0.8539 H 0 0 0 0 0 0 -3.3446 2.8443 -0.1427 H 0 0 0 0 0 0 -2.9388 1.3128 -0.8982 H 0 0 0 0 0 0 0.8431 -0.5107 0.0893 H 0 0 0 0 0 0 -0.1259 -2.4634 0.0484 H 0 0 0 0 0 0 -4.5084 -3.7473 -0.9897 H 0 0 0 0 0 0 -4.5670 -3.7573 0.7808 H 0 0 0 0 0 0 -5.3536 -2.4588 -0.1241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02262544 > -0.768094 > 0.000111266 > 1 > ZINC02262544-567 $$$$ ZINC02281690 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 3.5882 4.0313 2.5408 C 0 0 0 0 0 0 2.8806 4.6115 3.6120 C 0 0 0 0 0 0 1.7630 5.4275 3.3611 C 0 0 0 0 0 0 1.3506 5.6587 2.0367 C 0 0 0 0 0 0 2.0569 5.0810 0.9632 C 0 0 0 0 0 0 3.1940 4.2688 1.2011 C 0 0 0 0 0 0 3.9546 3.6085 0.0437 C 0 0 1 0 0 0 5.4874 3.7568 0.1713 C 0 0 0 0 0 0 5.9733 2.3754 0.2496 N 0 0 0 0 0 0 7.4064 2.0657 0.3452 C 0 0 0 0 0 0 7.8970 1.2890 -0.8828 C 0 0 0 0 0 0 7.4902 -0.1918 -0.8760 C 0 0 0 0 0 0 5.9806 -0.4385 -1.0265 C 0 0 0 0 0 0 5.1390 0.0026 0.1808 C 0 0 0 0 0 0 4.9562 1.5002 0.1736 C 0 0 0 0 0 0 3.7763 2.1460 0.0769 N 0 3 0 0 0 0 2.4866 1.4976 0.0747 C 0 0 0 0 0 0 2.0858 0.7443 1.2095 C 0 0 0 0 0 0 0.8148 0.1259 1.2379 C 0 0 0 0 0 0 -0.0196 0.2931 0.1208 C 0 0 0 0 0 0 0.3703 1.0353 -0.9752 C 0 0 0 0 0 0 1.6248 1.6616 -1.0352 C 0 0 0 0 0 0 -0.6221 1.0376 -1.8994 O 0 0 0 0 0 0 -1.6633 0.2686 -1.3500 C 0 0 0 0 0 0 -1.2681 -0.1937 -0.0828 O 0 0 0 0 0 0 3.6189 4.1934 -1.1985 O 0 0 0 0 0 0 0.8970 6.1319 4.6731 Cl 0 0 0 0 0 0 4.4335 3.3989 2.7694 H 0 0 0 0 0 0 3.1871 4.4316 4.6331 H 0 0 0 0 0 0 0.4831 6.2764 1.8488 H 0 0 0 0 0 0 1.6912 5.2619 -0.0379 H 0 0 0 0 0 0 5.7891 4.3189 1.0555 H 0 0 0 0 0 0 5.9339 4.2443 -0.6968 H 0 0 0 0 0 0 7.6069 1.5083 1.2612 H 0 0 0 0 0 0 7.9627 3.0011 0.4249 H 0 0 0 0 0 0 8.9860 1.3514 -0.9200 H 0 0 0 0 0 0 7.5460 1.7661 -1.7995 H 0 0 0 0 0 0 7.8636 -0.6809 0.0254 H 0 0 0 0 0 0 7.9993 -0.6868 -1.7052 H 0 0 0 0 0 0 5.8329 -1.5107 -1.1686 H 0 0 0 0 0 0 5.6047 0.0322 -1.9361 H 0 0 0 0 0 0 5.6020 -0.3121 1.1174 H 0 0 0 0 0 0 4.1786 -0.5085 0.1282 H 0 0 0 0 0 0 2.7396 0.6438 2.0637 H 0 0 0 0 0 0 0.4844 -0.4518 2.0897 H 0 0 0 0 0 0 1.9073 2.2417 -1.9021 H 0 0 0 0 0 0 -2.5622 0.8798 -1.2538 H 0 0 0 0 0 0 -1.8782 -0.5807 -2.0006 H 0 0 0 0 0 0 3.5742 5.1343 -1.0916 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 26 49 1 0 0 0 M CHG 1 16 1 M END > ZINC02281690 > 7_R_26_16_8_6 > 79.4545 > 6.24034e-05 > 1 > 7_R_26_16_8_6 > 7_R_26_16_8_6 > ZINC02281690-568 $$$$ ZINC02281691 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 3.0869 1.6855 1.4997 C 0 0 0 0 0 0 3.9120 1.1832 2.5251 C 0 0 0 0 0 0 3.5934 -0.0316 3.1574 C 0 0 0 0 0 0 2.4526 -0.7487 2.7557 C 0 0 0 0 0 0 1.6248 -0.2482 1.7311 C 0 0 0 0 0 0 1.9201 0.9874 1.1014 C 0 0 0 0 0 0 1.0273 1.5285 -0.0243 C 0 0 2 0 0 0 1.5983 1.1096 -1.3945 C 0 0 0 0 0 0 1.8018 2.3751 -2.1023 N 0 0 0 0 0 0 2.3591 2.4250 -3.4604 C 0 0 0 0 0 0 3.6896 3.1907 -3.4874 C 0 0 0 0 0 0 3.5301 4.7179 -3.4113 C 0 0 0 0 0 0 2.9712 5.2433 -2.0779 C 0 0 0 0 0 0 1.5106 4.8480 -1.8134 C 0 0 0 0 0 0 1.4387 3.4187 -1.3404 C 0 0 0 0 0 0 1.0148 3.0048 -0.1286 N 0 3 0 0 0 0 0.6009 3.8944 0.9338 C 0 0 0 0 0 0 1.5253 4.8398 1.4532 C 0 0 0 0 0 0 1.1465 5.7005 2.5086 C 0 0 0 0 0 0 -0.1573 5.5802 3.0154 C 0 0 0 0 0 0 -1.0514 4.6581 2.5118 C 0 0 0 0 0 0 -0.7071 3.7899 1.4644 C 0 0 0 0 0 0 -2.2282 4.7544 3.1784 O 0 0 0 0 0 0 -2.0509 5.7748 4.1300 C 0 0 0 0 0 0 -0.7457 6.2835 4.0134 O 0 0 0 0 0 0 -0.2670 0.9668 0.0372 O 0 0 0 0 0 0 4.6052 -0.6446 4.4096 Cl 0 0 0 0 0 0 3.3756 2.6116 1.0260 H 0 0 0 0 0 0 4.7976 1.7234 2.8302 H 0 0 0 0 0 0 2.2195 -1.6898 3.2346 H 0 0 0 0 0 0 0.7721 -0.8438 1.4367 H 0 0 0 0 0 0 2.5507 0.5863 -1.2981 H 0 0 0 0 0 0 0.9184 0.4678 -1.9573 H 0 0 0 0 0 0 2.5217 1.4041 -3.8100 H 0 0 0 0 0 0 1.6371 2.8741 -4.1438 H 0 0 0 0 0 0 4.2118 2.9415 -4.4129 H 0 0 0 0 0 0 4.3421 2.8456 -2.6837 H 0 0 0 0 0 0 2.9123 5.0694 -4.2397 H 0 0 0 0 0 0 4.5106 5.1704 -3.5716 H 0 0 0 0 0 0 3.0301 6.3331 -2.0994 H 0 0 0 0 0 0 3.6045 4.9292 -1.2478 H 0 0 0 0 0 0 0.9122 4.9630 -2.7188 H 0 0 0 0 0 0 1.0658 5.5271 -1.0868 H 0 0 0 0 0 0 2.5270 4.9102 1.0554 H 0 0 0 0 0 0 1.8319 6.4273 2.9216 H 0 0 0 0 0 0 -1.4317 3.0846 1.0845 H 0 0 0 0 0 0 -2.2004 5.3737 5.1338 H 0 0 0 0 0 0 -2.7737 6.5733 3.9545 H 0 0 0 0 0 0 -0.4243 0.6729 0.9247 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 26 49 1 0 0 0 M CHG 1 16 1 M END > ZINC02281691 > 7_S_26_16_8_6 > 79.1402 > 9.63626e-05 > 1 > 7_S_26_16_8_6 > 7_S_26_16_8_6 > ZINC02281691-569 $$$$ ZINC02292584 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -7.7360 -2.7583 1.8310 C 0 0 0 0 0 0 -6.3327 -2.1449 1.7866 C 0 0 0 0 0 0 -6.2997 -0.6297 0.7891 S 0 0 0 0 0 0 -4.5528 -0.1645 0.9340 C 0 0 0 0 0 0 -4.2982 0.9954 0.2269 N 0 0 0 0 0 0 -5.0435 1.4299 -0.2906 H 0 0 0 0 0 0 -3.0890 1.5722 0.1370 C 0 0 0 0 0 0 -2.9795 2.5588 -0.5882 O 0 0 0 0 0 0 -2.0005 0.9302 0.9176 C 0 0 0 0 0 0 -2.3019 -0.2305 1.5727 C 0 0 0 0 0 0 -3.6025 -0.7600 1.5698 N 0 0 0 0 0 0 -1.2858 -1.0011 2.3176 C 0 0 0 0 0 0 -1.5780 -2.2819 2.8507 C 0 0 0 0 0 0 -0.5978 -3.0266 3.5334 C 0 0 0 0 0 0 0.6957 -2.5016 3.6914 C 0 0 0 0 0 0 0.9993 -1.2334 3.1665 C 0 0 0 0 0 0 0.0162 -0.4868 2.4815 C 0 0 0 0 0 0 0.3878 0.8855 1.9659 C 0 0 0 0 0 0 -0.5875 1.5865 0.9620 C 0 0 1 0 0 0 0.0331 1.4160 -0.4497 C 0 0 0 0 0 0 -0.6543 3.1215 1.3320 C 0 0 0 0 0 0 0.7236 3.8356 1.4087 C 0 0 0 0 0 0 0.5726 5.3443 1.6650 C 0 0 0 0 0 0 -0.2362 5.6161 2.9406 C 0 0 0 0 0 0 -1.6081 4.9322 2.8711 C 0 0 0 0 0 0 -1.4677 3.4222 2.6212 C 0 0 0 0 0 0 -8.4550 -2.0642 2.2670 H 0 0 0 0 0 0 -8.0836 -3.0179 0.8307 H 0 0 0 0 0 0 -7.7441 -3.6675 2.4327 H 0 0 0 0 0 0 -5.6223 -2.8590 1.3680 H 0 0 0 0 0 0 -5.9915 -1.9109 2.7959 H 0 0 0 0 0 0 -2.5609 -2.7135 2.7368 H 0 0 0 0 0 0 -0.8398 -4.0008 3.9321 H 0 0 0 0 0 0 1.4521 -3.0684 4.2148 H 0 0 0 0 0 0 1.9935 -0.8306 3.2959 H 0 0 0 0 0 0 1.4013 0.8465 1.5648 H 0 0 0 0 0 0 0.4794 1.4715 2.8779 H 0 0 0 0 0 0 0.0153 0.3695 -0.7570 H 0 0 0 0 0 0 1.0728 1.7367 -0.4983 H 0 0 0 0 0 0 -0.5065 1.9853 -1.2069 H 0 0 0 0 0 0 -1.1655 3.6388 0.5226 H 0 0 0 0 0 0 1.3449 3.4121 2.1969 H 0 0 0 0 0 0 1.2775 3.7062 0.4802 H 0 0 0 0 0 0 0.0794 5.8127 0.8119 H 0 0 0 0 0 0 1.5565 5.8082 1.7432 H 0 0 0 0 0 0 -0.3619 6.6904 3.0804 H 0 0 0 0 0 0 0.3132 5.2529 3.8102 H 0 0 0 0 0 0 -2.2018 5.3802 2.0727 H 0 0 0 0 0 0 -2.1574 5.1060 3.7971 H 0 0 0 0 0 0 -2.4676 2.9946 2.5613 H 0 0 0 0 0 0 -1.0004 2.9636 3.4918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC02292584 > 19_R_9_21_18_20 > 7.59229 > 7.19581e-05 > 1 > 19_R_9_21_18_20 > 19_R_9_21_18_20 > ZINC02292584-570 $$$$ ZINC02292585 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -9.7705 -2.9758 3.9208 C 0 0 0 0 0 0 -8.3976 -2.3246 3.7241 C 0 0 0 0 0 0 -8.5480 -0.6388 3.0701 S 0 0 0 0 0 0 -6.8022 -0.1604 2.9562 C 0 0 0 0 0 0 -6.6834 1.1301 2.4687 N 0 0 0 0 0 0 -7.5152 1.6421 2.2271 H 0 0 0 0 0 0 -5.5127 1.7552 2.2569 C 0 0 0 0 0 0 -5.5455 2.8829 1.7691 O 0 0 0 0 0 0 -4.2968 0.9865 2.6201 C 0 0 0 0 0 0 -4.4768 -0.2824 3.0989 C 0 0 0 0 0 0 -5.7509 -0.8452 3.2558 N 0 0 0 0 0 0 -3.3316 -1.0924 3.5642 C 0 0 0 0 0 0 -3.4080 -2.4990 3.6829 C 0 0 0 0 0 0 -2.2904 -3.2431 4.1094 C 0 0 0 0 0 0 -1.0838 -2.5873 4.4183 C 0 0 0 0 0 0 -0.9960 -1.1877 4.2996 C 0 0 0 0 0 0 -2.1169 -0.4466 3.8719 C 0 0 0 0 0 0 -2.0455 1.0603 3.7413 C 0 0 0 0 0 0 -2.8683 1.6110 2.5388 C 0 0 2 0 0 0 -2.8422 3.1547 2.7126 C 0 0 0 0 0 0 -2.1919 1.1921 1.1769 C 0 0 0 0 0 0 -0.7554 1.7460 0.9709 C 0 0 0 0 0 0 -0.1101 1.2264 -0.3237 C 0 0 0 0 0 0 -0.9693 1.5657 -1.5471 C 0 0 0 0 0 0 -2.3876 1.0091 -1.3782 C 0 0 0 0 0 0 -3.0402 1.5179 -0.0824 C 0 0 0 0 0 0 -9.6682 -3.9875 4.3139 H 0 0 0 0 0 0 -10.3792 -2.4057 4.6232 H 0 0 0 0 0 0 -10.3150 -3.0382 2.9782 H 0 0 0 0 0 0 -7.7942 -2.9181 3.0360 H 0 0 0 0 0 0 -7.8580 -2.2893 4.6715 H 0 0 0 0 0 0 -4.3258 -3.0144 3.4419 H 0 0 0 0 0 0 -2.3597 -4.3174 4.1968 H 0 0 0 0 0 0 -0.2261 -3.1574 4.7447 H 0 0 0 0 0 0 -0.0682 -0.6875 4.5365 H 0 0 0 0 0 0 -1.0083 1.3893 3.7255 H 0 0 0 0 0 0 -2.4542 1.4625 4.6697 H 0 0 0 0 0 0 -3.2055 3.6862 1.8343 H 0 0 0 0 0 0 -3.4473 3.4714 3.5628 H 0 0 0 0 0 0 -1.8327 3.5235 2.8942 H 0 0 0 0 0 0 -2.0993 0.1048 1.1946 H 0 0 0 0 0 0 -0.1020 1.4693 1.7955 H 0 0 0 0 0 0 -0.7720 2.8356 0.9398 H 0 0 0 0 0 0 0.0261 0.1460 -0.2572 H 0 0 0 0 0 0 0.8857 1.6556 -0.4402 H 0 0 0 0 0 0 -1.0112 2.6476 -1.6808 H 0 0 0 0 0 0 -0.5128 1.1587 -2.4501 H 0 0 0 0 0 0 -3.0005 1.2889 -2.2358 H 0 0 0 0 0 0 -2.3547 -0.0812 -1.3664 H 0 0 0 0 0 0 -3.2047 2.5926 -0.1606 H 0 0 0 0 0 0 -4.0267 1.0620 -0.0173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC02292585 > 19_S_9_21_18_20 > 8.37657 > 8.71269e-05 > 1 > 19_S_9_21_18_20 > 19_S_9_21_18_20 > ZINC02292585-571 $$$$ ZINC02297455 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.0731 -0.3381 1.6839 C 0 0 0 0 0 0 -0.2566 -0.0325 0.1901 C 0 0 0 0 0 0 -1.6347 -0.4901 -0.3054 C 0 0 0 0 0 0 -0.0311 1.7421 -0.1456 S 0 0 0 0 0 0 1.7784 1.8943 -0.2227 C 0 0 0 0 0 0 2.1416 3.2023 -0.4842 N 0 0 0 0 0 0 1.4239 3.8928 -0.6265 H 0 0 0 0 0 0 3.4109 3.6206 -0.6143 C 0 0 0 0 0 0 3.5960 4.7954 -0.9254 O 0 0 0 0 0 0 4.4618 2.5962 -0.3853 C 0 0 0 0 0 0 4.0463 1.3145 -0.1593 C 0 0 0 0 0 0 2.6835 0.9876 -0.0781 N 0 0 0 0 0 0 4.9955 0.1960 0.0094 C 0 0 0 0 0 0 4.5453 -1.1462 0.0867 C 0 0 0 0 0 0 5.4552 -2.2122 0.2173 C 0 0 0 0 0 0 6.8348 -1.9520 0.2700 C 0 0 0 0 0 0 7.2947 -0.6258 0.1936 C 0 0 0 0 0 0 6.3820 0.4433 0.0624 C 0 0 0 0 0 0 6.9299 1.8524 0.0187 C 0 0 0 0 0 0 5.9647 3.0087 -0.4085 C 0 0 1 0 0 0 6.3147 3.3555 -1.8798 C 0 0 0 0 0 0 6.2530 4.2576 0.5157 C 0 0 0 0 0 0 7.7368 4.7176 0.5491 C 0 0 0 0 0 0 7.9203 5.9980 1.3808 C 0 0 0 0 0 0 7.3896 5.8172 2.8093 C 0 0 0 0 0 0 5.9182 5.3817 2.7921 C 0 0 0 0 0 0 5.7249 4.0987 1.9683 C 0 0 0 0 0 0 0.9226 -0.0534 2.0258 H 0 0 0 0 0 0 -0.8001 0.2004 2.2923 H 0 0 0 0 0 0 -0.1926 -1.4030 1.8848 H 0 0 0 0 0 0 0.4966 -0.5814 -0.3774 H 0 0 0 0 0 0 -1.7511 -0.2965 -1.3722 H 0 0 0 0 0 0 -1.7743 -1.5601 -0.1490 H 0 0 0 0 0 0 -2.4378 0.0311 0.2166 H 0 0 0 0 0 0 3.4915 -1.3762 0.0410 H 0 0 0 0 0 0 5.0926 -3.2281 0.2742 H 0 0 0 0 0 0 7.5379 -2.7660 0.3706 H 0 0 0 0 0 0 8.3561 -0.4296 0.2414 H 0 0 0 0 0 0 7.2821 2.0080 1.0362 H 0 0 0 0 0 0 7.8374 1.8558 -0.5862 H 0 0 0 0 0 0 6.0468 2.5342 -2.5458 H 0 0 0 0 0 0 5.7860 4.2423 -2.2298 H 0 0 0 0 0 0 7.3767 3.5443 -2.0305 H 0 0 0 0 0 0 5.7296 5.1136 0.0945 H 0 0 0 0 0 0 8.3819 3.9428 0.9615 H 0 0 0 0 0 0 8.1021 4.9156 -0.4575 H 0 0 0 0 0 0 7.3982 6.8256 0.8981 H 0 0 0 0 0 0 8.9747 6.2751 1.4086 H 0 0 0 0 0 0 7.4962 6.7483 3.3672 H 0 0 0 0 0 0 7.9887 5.0716 3.3339 H 0 0 0 0 0 0 5.3038 6.1801 2.3730 H 0 0 0 0 0 0 5.5650 5.2251 3.8119 H 0 0 0 0 0 0 4.6646 3.8495 1.9735 H 0 0 0 0 0 0 6.2258 3.2755 2.4763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 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 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M END > ZINC02297455 > 20_R_10_22_19_21 > 10.8178 > 8.24762e-05 > 1 > 20_R_10_22_19_21 > 20_R_10_22_19_21 > ZINC02297455-572 $$$$ ZINC02297456 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.1408 -2.2780 5.3931 C 0 0 0 0 0 0 -8.3736 -2.2879 3.8752 C 0 0 0 0 0 0 -9.6403 -3.0740 3.5125 C 0 0 0 0 0 0 -8.4831 -0.5930 3.2209 S 0 0 0 0 0 0 -6.7339 -0.1270 3.0570 C 0 0 0 0 0 0 -6.6237 1.1609 2.5596 N 0 0 0 0 0 0 -7.4601 1.6745 2.3386 H 0 0 0 0 0 0 -5.4575 1.7814 2.3118 C 0 0 0 0 0 0 -5.5006 2.9062 1.8183 O 0 0 0 0 0 0 -4.2342 1.0115 2.6464 C 0 0 0 0 0 0 -4.4047 -0.2539 3.1372 C 0 0 0 0 0 0 -5.6754 -0.8121 3.3304 N 0 0 0 0 0 0 -3.2504 -1.0642 3.5782 C 0 0 0 0 0 0 -3.3286 -2.4695 3.7103 C 0 0 0 0 0 0 -2.2028 -3.2143 4.1132 C 0 0 0 0 0 0 -0.9862 -2.5606 4.3850 C 0 0 0 0 0 0 -0.8968 -1.1622 4.2530 C 0 0 0 0 0 0 -2.0261 -0.4203 3.8492 C 0 0 0 0 0 0 -1.9533 1.0854 3.7064 C 0 0 0 0 0 0 -2.8067 1.6315 2.5232 C 0 0 2 0 0 0 -2.7720 3.1761 2.6870 C 0 0 0 0 0 0 -2.1683 1.2026 1.1462 C 0 0 0 0 0 0 -0.7367 1.7520 0.8980 C 0 0 0 0 0 0 -0.1277 1.2228 -0.4103 C 0 0 0 0 0 0 -1.0190 1.5566 -1.6122 C 0 0 0 0 0 0 -2.4334 1.0044 -1.4015 C 0 0 0 0 0 0 -3.0496 1.5226 -0.0917 C 0 0 0 0 0 0 -8.9574 -1.7813 5.9177 H 0 0 0 0 0 0 -8.0597 -3.2922 5.7849 H 0 0 0 0 0 0 -7.2168 -1.7575 5.6473 H 0 0 0 0 0 0 -7.5293 -2.7823 3.3921 H 0 0 0 0 0 0 -9.7876 -3.1021 2.4324 H 0 0 0 0 0 0 -9.5777 -4.1049 3.8620 H 0 0 0 0 0 0 -10.5283 -2.6239 3.9575 H 0 0 0 0 0 0 -4.2544 -2.9834 3.4981 H 0 0 0 0 0 0 -2.2736 -4.2877 4.2110 H 0 0 0 0 0 0 -0.1222 -3.1312 4.6933 H 0 0 0 0 0 0 0.0385 -0.6635 4.4619 H 0 0 0 0 0 0 -0.9158 1.4107 3.6602 H 0 0 0 0 0 0 -2.3352 1.4951 4.6429 H 0 0 0 0 0 0 -3.1574 3.7033 1.8156 H 0 0 0 0 0 0 -3.3533 3.4994 3.5512 H 0 0 0 0 0 0 -1.7571 3.5432 2.8393 H 0 0 0 0 0 0 -2.0777 0.1152 1.1682 H 0 0 0 0 0 0 -0.0619 1.4789 1.7063 H 0 0 0 0 0 0 -0.7518 2.8413 0.8605 H 0 0 0 0 0 0 0.0078 0.1425 -0.3408 H 0 0 0 0 0 0 0.8655 1.6489 -0.5563 H 0 0 0 0 0 0 -1.0621 2.6377 -1.7514 H 0 0 0 0 0 0 -0.5879 1.1430 -2.5246 H 0 0 0 0 0 0 -3.0687 1.2804 -2.2439 H 0 0 0 0 0 0 -2.4025 -0.0859 -1.3839 H 0 0 0 0 0 0 -3.2139 2.5973 -0.1721 H 0 0 0 0 0 0 -4.0349 1.0695 0.0027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 12 2 0 0 0 5 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 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M END > ZINC02297456 > 20_S_10_22_19_21 > 11.634 > 5.0601e-05 > 1 > 20_S_10_22_19_21 > 20_S_10_22_19_21 > ZINC02297456-573 $$$$ ZINC02303343 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.8256 6.0767 3.6816 C 0 0 0 0 0 0 5.6202 6.7536 3.0183 C 0 0 0 0 0 0 5.9963 7.4915 1.7393 C 0 0 0 0 0 0 6.6437 8.7398 1.8603 C 0 0 0 0 0 0 7.0056 9.4772 0.7180 C 0 0 0 0 0 0 6.7189 8.9733 -0.5628 C 0 0 0 0 0 0 6.0742 7.7308 -0.6999 C 0 0 0 0 0 0 5.7141 6.9763 0.4423 C 0 0 0 0 0 0 5.0550 5.7150 0.2529 N 0 0 0 0 0 0 3.6861 5.7396 0.2388 C 0 0 0 0 0 0 3.0734 6.8027 0.3940 O 0 0 0 0 0 0 2.9706 4.4683 0.0282 C 0 0 0 0 0 0 1.6143 4.4892 -0.0660 C 0 0 0 0 0 0 0.6519 3.4189 -0.3766 C 0 0 0 0 0 0 0.7904 2.4042 -1.3595 C 0 0 0 0 0 0 -0.3388 1.6369 -1.3127 C 0 0 0 0 0 0 -1.1759 2.1683 -0.3354 N 0 0 0 0 0 0 -0.5544 3.2684 0.2468 C 0 0 0 0 0 0 -1.1917 4.0558 1.3487 C 0 0 0 0 0 0 -2.4842 1.6487 0.0300 C 0 0 0 0 0 0 -0.7021 0.4304 -2.1158 C 0 0 0 0 0 0 3.7911 3.2512 -0.0251 C 0 0 0 0 0 0 3.3781 2.0952 -0.0589 O 0 0 0 0 0 0 5.1140 3.4257 -0.0283 N 0 0 0 0 0 0 5.8105 4.5768 0.0785 C 0 0 0 0 0 0 7.4760 4.4568 -0.0068 S 0 0 0 0 0 0 6.5312 5.5692 4.6002 H 0 0 0 0 0 0 7.2767 5.3353 3.0228 H 0 0 0 0 0 0 7.5966 6.8041 3.9367 H 0 0 0 0 0 0 5.1823 7.4736 3.7107 H 0 0 0 0 0 0 4.8392 6.0175 2.8372 H 0 0 0 0 0 0 6.8660 9.1391 2.8392 H 0 0 0 0 0 0 7.5014 10.4312 0.8252 H 0 0 0 0 0 0 6.9940 9.5390 -1.4409 H 0 0 0 0 0 0 5.8611 7.3552 -1.6899 H 0 0 0 0 0 0 1.1264 5.4511 0.0070 H 0 0 0 0 0 0 1.6246 2.2442 -2.0265 H 0 0 0 0 0 0 -2.0298 4.6414 0.9711 H 0 0 0 0 0 0 -1.5583 3.3993 2.1378 H 0 0 0 0 0 0 -0.4816 4.7463 1.8032 H 0 0 0 0 0 0 -2.3774 0.9394 0.8508 H 0 0 0 0 0 0 -3.1434 2.4589 0.3401 H 0 0 0 0 0 0 -2.9499 1.1468 -0.8173 H 0 0 0 0 0 0 -0.9818 -0.4011 -1.4689 H 0 0 0 0 0 0 -1.5357 0.6439 -2.7848 H 0 0 0 0 0 0 0.1399 0.1046 -2.7268 H 0 0 0 0 0 0 5.6626 2.5838 -0.1079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 M END > ZINC02303343 > -9.01379 > 0.000102399 > 1 > ZINC02303343-574 $$$$ ZINC02307812 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.0852 -0.7188 -2.4310 C 0 0 0 0 0 0 2.0257 -0.0831 -1.0249 C 0 0 0 0 0 0 3.3392 0.6930 -0.8053 C 0 0 0 0 0 0 1.9299 -1.2284 0.0024 C 0 0 0 0 0 0 0.8297 0.8700 -0.8467 C 0 0 0 0 0 0 -0.0912 1.1350 -1.8900 C 0 0 0 0 0 0 -1.1730 2.0146 -1.6904 C 0 0 0 0 0 0 -1.3686 2.6384 -0.4384 C 0 0 0 0 0 0 -0.4411 2.4024 0.5950 C 0 0 0 0 0 0 0.6393 1.5221 0.3944 C 0 0 0 0 0 0 -2.5123 3.5902 -0.2141 C 0 0 0 0 0 0 -2.2967 4.7117 0.2427 O 0 0 0 0 0 0 -3.7592 3.1570 -0.4992 N 0 0 0 0 0 0 -5.0061 3.9482 -0.4930 C 0 0 2 0 0 0 -6.0986 2.8379 -0.4489 C 0 0 1 0 0 0 -6.3248 2.6360 0.5999 H 0 0 0 0 0 0 -7.4519 3.0206 -1.1619 C 0 0 0 0 0 0 -8.2599 1.7088 -1.0801 C 0 0 0 0 0 0 -7.5134 0.5058 -1.7068 C 0 0 0 0 0 0 -6.0101 0.5376 -1.4718 C 0 0 0 0 0 0 -5.3954 1.5956 -0.9207 C 0 0 0 0 0 0 -4.0559 1.8225 -0.7680 N 0 0 0 0 0 0 -5.0451 4.8909 -1.7402 C 0 0 0 0 0 0 -4.9042 4.1858 -2.8648 F 0 0 0 0 0 0 -6.1974 5.5596 -1.8068 F 0 0 0 0 0 0 -4.0582 5.7862 -1.6962 F 0 0 0 0 0 0 -5.1344 4.7385 0.6792 O 0 0 0 0 0 0 2.1914 0.0363 -3.2108 H 0 0 0 0 0 0 2.9382 -1.3917 -2.5250 H 0 0 0 0 0 0 1.1922 -1.3068 -2.6460 H 0 0 0 0 0 0 3.4088 1.1085 0.1998 H 0 0 0 0 0 0 4.2102 0.0524 -0.9468 H 0 0 0 0 0 0 3.4257 1.5238 -1.5067 H 0 0 0 0 0 0 0.9993 -1.7847 -0.1153 H 0 0 0 0 0 0 2.7515 -1.9363 -0.1116 H 0 0 0 0 0 0 1.9639 -0.8648 1.0293 H 0 0 0 0 0 0 0.0147 0.6827 -2.8638 H 0 0 0 0 0 0 -1.8477 2.2192 -2.5102 H 0 0 0 0 0 0 -0.5613 2.8972 1.5489 H 0 0 0 0 0 0 1.3290 1.3566 1.2087 H 0 0 0 0 0 0 -8.0072 3.8405 -0.7046 H 0 0 0 0 0 0 -7.3034 3.2811 -2.2100 H 0 0 0 0 0 0 -8.4669 1.4911 -0.0311 H 0 0 0 0 0 0 -9.2327 1.8322 -1.5578 H 0 0 0 0 0 0 -7.9221 -0.4309 -1.3262 H 0 0 0 0 0 0 -7.6729 0.5016 -2.7856 H 0 0 0 0 0 0 -5.4409 -0.3072 -1.8323 H 0 0 0 0 0 0 -3.3116 1.1839 -1.0230 H 0 0 0 0 0 0 -4.3385 5.2561 0.7358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 27 49 1 0 0 0 M END > ZINC02307812 > 14_S_27_13_23_15 > 15_S_14_21_17_16 > 41.0369 > 0.000153792 > 1 > 14_S_27_13_23_15 > 15_S_14_21_17_16 > 14_S_27_13_23_15 > 15_S_14_21_17_16 > ZINC02307812-575 $$$$ ZINC02308623 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.1559 9.3638 3.1910 C 0 0 0 0 0 0 6.7266 8.7942 1.8498 C 0 0 0 0 0 0 6.9986 9.5364 0.6821 C 0 0 0 0 0 0 6.6297 9.0408 -0.5797 C 0 0 0 0 0 0 5.9901 7.7946 -0.6831 C 0 0 0 0 0 0 5.7106 7.0344 0.4757 C 0 0 0 0 0 0 6.0691 7.5404 1.7577 C 0 0 0 0 0 0 5.7763 6.7462 3.0266 C 0 0 0 0 0 0 5.0612 5.7638 0.3177 N 0 0 0 0 0 0 3.6929 5.7805 0.2730 C 0 0 0 0 0 0 3.0709 6.8434 0.3878 O 0 0 0 0 0 0 2.9890 4.5003 0.0771 C 0 0 0 0 0 0 1.6352 4.5113 -0.0490 C 0 0 0 0 0 0 0.6853 3.4287 -0.3553 C 0 0 0 0 0 0 0.8500 2.3930 -1.3119 C 0 0 0 0 0 0 -0.2759 1.6206 -1.2717 C 0 0 0 0 0 0 -1.1365 2.1691 -0.3247 N 0 0 0 0 0 0 -0.5332 3.2855 0.2454 C 0 0 0 0 0 0 -1.1980 4.0941 1.3152 C 0 0 0 0 0 0 -2.4497 1.6505 0.0245 C 0 0 0 0 0 0 -0.6158 0.3943 -2.0550 C 0 0 0 0 0 0 3.8166 3.2867 0.0716 C 0 0 0 0 0 0 3.4103 2.1280 0.0496 O 0 0 0 0 0 0 5.1383 3.4675 0.1054 N 0 0 0 0 0 0 5.8263 4.6242 0.2061 C 0 0 0 0 0 0 7.4945 4.5097 0.1967 S 0 0 0 0 0 0 7.7282 8.6288 3.7574 H 0 0 0 0 0 0 7.7855 10.2450 3.0658 H 0 0 0 0 0 0 6.2841 9.6562 3.7765 H 0 0 0 0 0 0 7.4956 10.4937 0.7470 H 0 0 0 0 0 0 6.8416 9.6151 -1.4695 H 0 0 0 0 0 0 5.7165 7.4224 -1.6593 H 0 0 0 0 0 0 6.6783 6.2297 3.3552 H 0 0 0 0 0 0 5.4412 7.4003 3.8307 H 0 0 0 0 0 0 4.9928 6.0035 2.8903 H 0 0 0 0 0 0 1.1409 5.4720 -0.0104 H 0 0 0 0 0 0 1.6991 2.2229 -1.9573 H 0 0 0 0 0 0 -2.0309 4.6662 0.9067 H 0 0 0 0 0 0 -1.5779 3.4538 2.1112 H 0 0 0 0 0 0 -0.5014 4.7990 1.7687 H 0 0 0 0 0 0 -2.3568 0.9608 0.8633 H 0 0 0 0 0 0 -3.1195 2.4639 0.3018 H 0 0 0 0 0 0 -2.8944 1.1268 -0.8209 H 0 0 0 0 0 0 -0.9049 -0.4241 -1.3955 H 0 0 0 0 0 0 -1.4360 0.5880 -2.7462 H 0 0 0 0 0 0 0.2408 0.0596 -2.6404 H 0 0 0 0 0 0 5.6925 2.6266 0.0654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 M END > ZINC02308623 > -10.9298 > 7.30278e-05 > 1 > ZINC02308623-576 $$$$ ZINC02310185 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 5.0814 4.5103 2.3230 C 0 0 0 0 0 0 4.0564 4.0130 1.2821 C 0 0 0 0 0 0 2.6775 3.8277 1.9903 C 0 0 0 0 0 0 1.4503 4.0422 1.0712 C 0 0 1 0 0 0 0.5189 3.9499 1.6286 H 0 0 0 0 0 0 1.5385 5.4395 0.4648 C 0 0 0 0 0 0 2.6031 5.1900 -0.5935 C 0 0 1 0 0 0 3.9790 5.0560 0.1190 C 0 0 0 0 0 0 2.1095 3.8558 -1.1777 C 0 0 0 0 0 0 1.4704 3.1385 -0.0750 N 0 0 0 0 0 0 1.0424 1.8530 -0.1577 C 0 0 0 0 0 0 0.5016 1.1351 0.9228 C 0 0 0 0 0 0 0.0988 -0.2024 0.6796 C 0 0 0 0 0 0 -0.4103 -0.7082 1.9272 C 0 0 0 0 0 0 -0.9548 -1.9405 2.3513 C 0 0 0 0 0 0 -1.3717 -2.1268 3.6819 C 0 0 0 0 0 0 -1.2503 -1.0797 4.6141 C 0 0 0 0 0 0 -0.7108 0.1580 4.2166 C 0 0 0 0 0 0 -0.2948 0.3419 2.8837 C 0 0 0 0 0 0 0.2604 1.4508 2.2573 N 0 0 0 0 0 0 0.4714 2.3392 2.6857 H 0 0 0 0 0 0 -1.8908 -3.3154 4.0682 F 0 0 0 0 0 0 0.2126 -0.7870 -0.5114 N 0 0 0 0 0 0 0.7394 -0.0031 -1.4483 C 0 0 0 0 0 0 1.1533 1.2533 -1.3491 N 0 0 0 0 0 0 2.6507 6.2980 -1.6577 C 0 0 0 0 0 0 4.5908 2.6551 0.7670 C 0 0 0 0 0 0 5.1853 3.8066 3.1500 H 0 0 0 0 0 0 6.0692 4.6403 1.8787 H 0 0 0 0 0 0 4.7904 5.4709 2.7498 H 0 0 0 0 0 0 2.5921 4.5440 2.8088 H 0 0 0 0 0 0 2.6349 2.8489 2.4681 H 0 0 0 0 0 0 1.8075 6.2138 1.1849 H 0 0 0 0 0 0 0.5867 5.7192 0.0095 H 0 0 0 0 0 0 4.7561 4.8475 -0.6176 H 0 0 0 0 0 0 4.2290 6.0419 0.5140 H 0 0 0 0 0 0 2.9185 3.2811 -1.6300 H 0 0 0 0 0 0 1.3597 4.0182 -1.9534 H 0 0 0 0 0 0 -1.0482 -2.7453 1.6377 H 0 0 0 0 0 0 -1.5728 -1.2323 5.6334 H 0 0 0 0 0 0 -0.6191 0.9592 4.9350 H 0 0 0 0 0 0 0.8448 -0.4516 -2.4248 H 0 0 0 0 0 0 1.6845 6.4215 -2.1480 H 0 0 0 0 0 0 2.9211 7.2588 -1.2190 H 0 0 0 0 0 0 3.3839 6.0678 -2.4313 H 0 0 0 0 0 0 3.9412 2.1895 0.0299 H 0 0 0 0 0 0 5.5704 2.7643 0.3004 H 0 0 0 0 0 0 4.7029 1.9379 1.5807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 26 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 25 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02310185 > 4_S_10_6_3_5 > 7_R_9_6_8_26 > -61.0011 > 0.00013451 > 1 > 4_S_10_6_3_5 > 7_R_9_6_8_26 > 4_S_10_6_3_5 > 7_R_9_6_8_26 > ZINC02310185-577 $$$$ ZINC02310186 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -9.0217 2.3434 -2.8687 C 0 0 0 0 0 0 -7.6531 2.7474 -2.2813 C 0 0 0 0 0 0 -7.6889 2.5247 -0.7365 C 0 0 0 0 0 0 -6.7775 3.4808 0.0708 C 0 0 2 0 0 0 -6.8808 3.3135 1.1424 H 0 0 0 0 0 0 -7.1742 4.9176 -0.2555 C 0 0 0 0 0 0 -6.5279 5.0540 -1.6263 C 0 0 2 0 0 0 -7.3732 4.2420 -2.6484 C 0 0 0 0 0 0 -5.1567 4.4131 -1.3542 C 0 0 0 0 0 0 -5.3826 3.3772 -0.3468 N 0 0 0 0 0 0 -4.4370 2.4857 0.0448 C 0 0 0 0 0 0 -4.6734 1.4391 0.9526 C 0 0 0 0 0 0 -3.5830 0.5878 1.2636 C 0 0 0 0 0 0 -4.0804 -0.3869 2.1985 C 0 0 0 0 0 0 -3.5157 -1.4869 2.8811 C 0 0 0 0 0 0 -4.2911 -2.2710 3.7546 C 0 0 0 0 0 0 -5.6495 -1.9670 3.9604 C 0 0 0 0 0 0 -6.2361 -0.8760 3.2919 C 0 0 0 0 0 0 -5.4573 -0.0924 2.4185 C 0 0 0 0 0 0 -5.7992 1.0167 1.6548 N 0 0 0 0 0 0 -6.7088 1.4487 1.5976 H 0 0 0 0 0 0 -3.7309 -3.3209 4.3991 F 0 0 0 0 0 0 -2.3702 0.7442 0.7367 N 0 0 0 0 0 0 -2.2771 1.7684 -0.1072 C 0 0 0 0 0 0 -3.2140 2.6307 -0.4792 N 0 0 0 0 0 0 -6.3963 6.5181 -2.0753 C 0 0 0 0 0 0 -6.6094 1.8152 -2.9419 C 0 0 0 0 0 0 -9.0420 2.4663 -3.9524 H 0 0 0 0 0 0 -9.2570 1.3002 -2.6538 H 0 0 0 0 0 0 -9.8316 2.9489 -2.4599 H 0 0 0 0 0 0 -7.4564 1.4848 -0.5067 H 0 0 0 0 0 0 -8.7071 2.6719 -0.3733 H 0 0 0 0 0 0 -8.2524 5.0846 -0.2592 H 0 0 0 0 0 0 -6.7288 5.6092 0.4619 H 0 0 0 0 0 0 -8.3263 4.7618 -2.7559 H 0 0 0 0 0 0 -6.9128 4.3006 -3.6357 H 0 0 0 0 0 0 -4.4570 5.1399 -0.9389 H 0 0 0 0 0 0 -4.7025 4.0140 -2.2618 H 0 0 0 0 0 0 -2.4737 -1.7222 2.7241 H 0 0 0 0 0 0 -6.2367 -2.5748 4.6326 H 0 0 0 0 0 0 -7.2790 -0.6459 3.4523 H 0 0 0 0 0 0 -1.3043 1.9186 -0.5509 H 0 0 0 0 0 0 -5.8277 7.1066 -1.3544 H 0 0 0 0 0 0 -5.8828 6.5897 -3.0346 H 0 0 0 0 0 0 -7.3733 6.9892 -2.1855 H 0 0 0 0 0 0 -5.5944 1.9926 -2.5950 H 0 0 0 0 0 0 -6.8290 0.7665 -2.7392 H 0 0 0 0 0 0 -6.5982 1.9354 -4.0257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 26 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 25 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02310186 > 4_R_10_6_3_5 > 7_S_9_6_8_26 > -61.0011 > 9.34317e-05 > 1 > 4_R_10_6_3_5 > 7_S_9_6_8_26 > 4_R_10_6_3_5 > 7_S_9_6_8_26 > ZINC02310186-578 $$$$ ZINC02310507 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -0.7777 -8.2504 -1.7883 C 0 0 0 0 0 0 -0.3970 -7.0347 -2.5706 C 0 0 0 0 0 0 0.7232 -6.2461 -2.4991 C 0 0 0 0 0 0 0.6109 -5.2015 -3.4816 C 0 0 0 0 0 0 1.4155 -4.1220 -3.9195 C 0 0 0 0 0 0 0.9745 -3.2456 -4.9318 C 0 0 0 0 0 0 -0.2814 -3.4352 -5.5390 C 0 0 0 0 0 0 -1.0976 -4.5086 -5.1368 C 0 0 0 0 0 0 -0.6505 -5.3760 -4.1248 C 0 0 0 0 0 0 -1.2231 -6.4945 -3.5450 N 0 0 0 0 0 0 -2.1236 -6.8775 -3.7913 H 0 0 0 0 0 0 1.8480 -6.4509 -1.5730 C 0 0 0 0 0 0 2.1791 -5.6448 -0.6171 N 0 0 0 0 0 0 1.4505 -4.5070 -0.3507 N 0 0 0 0 0 0 0.2047 -4.6479 0.3186 C 0 0 0 0 0 0 -0.5871 -3.6723 0.6645 N 0 0 0 0 0 0 -0.0974 -2.4304 0.3278 C 0 0 0 0 0 0 1.0954 -2.1334 -0.2797 C 0 0 0 0 0 0 1.9860 -3.2818 -0.6134 C 0 0 0 0 0 0 3.1037 -3.1221 -1.1145 O 0 0 0 0 0 0 1.2994 -0.7340 -0.5024 C 0 0 0 0 0 0 0.2430 0.0114 -0.0405 C 0 0 0 0 0 0 -1.0052 -0.9823 0.6649 S 0 0 0 0 0 0 0.1370 1.4985 -0.1108 C 0 0 0 0 0 0 1.5015 2.1505 -0.3973 C 0 0 0 0 0 0 2.2719 1.3906 -1.4955 C 0 0 0 0 0 0 2.5065 -0.0924 -1.1358 C 0 0 0 0 0 0 -0.7944 -8.0346 -0.7196 H 0 0 0 0 0 0 -1.7659 -8.6156 -2.0693 H 0 0 0 0 0 0 -0.0641 -9.0577 -1.9563 H 0 0 0 0 0 0 2.3843 -3.9651 -3.4673 H 0 0 0 0 0 0 1.6049 -2.4233 -5.2418 H 0 0 0 0 0 0 -0.6148 -2.7588 -6.3140 H 0 0 0 0 0 0 -2.0587 -4.6594 -5.6039 H 0 0 0 0 0 0 2.4321 -7.3626 -1.6998 H 0 0 0 0 0 0 -0.0568 -5.6854 0.5336 H 0 0 0 0 0 0 -0.5655 1.7622 -0.9020 H 0 0 0 0 0 0 -0.2800 1.8922 0.8168 H 0 0 0 0 0 0 1.3698 3.1987 -0.6673 H 0 0 0 0 0 0 2.0996 2.1394 0.5150 H 0 0 0 0 0 0 3.2229 1.8782 -1.7116 H 0 0 0 0 0 0 1.6881 1.4384 -2.4157 H 0 0 0 0 0 0 3.3488 -0.1643 -0.4469 H 0 0 0 0 0 0 2.8061 -0.6360 -2.0325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02310507 > 42.1328 > 7.05378e-05 > 1 > ZINC02310507-579 $$$$ ZINC02319468 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.7397 3.6889 -2.3953 C 0 0 0 0 0 0 -3.5390 2.8674 -1.9620 C 0 0 0 0 0 0 -3.7208 1.5214 -1.5868 C 0 0 0 0 0 0 -2.6303 0.7243 -1.1786 C 0 0 0 0 0 0 -1.3250 1.2871 -1.1418 C 0 0 0 0 0 0 -1.1507 2.6364 -1.5310 C 0 0 0 0 0 0 -2.2434 3.4292 -1.9354 C 0 0 0 0 0 0 -2.0069 4.8722 -2.3433 C 0 0 0 0 0 0 -0.1175 0.4888 -0.7259 C 0 0 0 0 0 0 0.0615 -0.6633 -1.1149 O 0 0 0 0 0 0 0.7024 1.1410 0.1092 N 0 0 0 0 0 0 1.9560 0.7079 0.6141 C 0 0 0 0 0 0 2.3113 -0.6131 1.0744 C 0 0 0 0 0 0 1.6685 -1.8686 1.2001 C 0 0 0 0 0 0 2.3450 -2.9915 1.7137 C 0 0 0 0 0 0 3.6877 -2.8884 2.1211 C 0 0 0 0 0 0 4.3572 -1.6544 2.0232 C 0 0 0 0 0 0 3.6706 -0.5385 1.5131 C 0 0 0 0 0 0 4.0605 0.7742 1.3316 N 0 0 0 0 0 0 4.9608 1.1791 1.5414 H 0 0 0 0 0 0 3.0290 1.5412 0.8124 C 0 0 0 0 0 0 3.2238 2.9735 0.5693 C 0 0 0 0 0 0 2.3264 3.7017 0.1438 O 0 0 0 0 0 0 4.4703 3.3869 0.8661 O 0 0 0 0 0 0 4.8038 4.7507 0.6761 C 0 0 0 0 0 0 1.7009 -4.1761 1.8199 F 0 0 0 0 0 0 -2.9041 -0.7189 -0.7794 C 0 0 0 0 0 0 -4.8689 4.5507 -1.7406 H 0 0 0 0 0 0 -4.6096 4.0441 -3.4177 H 0 0 0 0 0 0 -5.6579 3.1021 -2.3604 H 0 0 0 0 0 0 -4.7122 1.0925 -1.6131 H 0 0 0 0 0 0 -0.1600 3.0694 -1.5335 H 0 0 0 0 0 0 -2.5814 5.5474 -1.7091 H 0 0 0 0 0 0 -0.9551 5.1452 -2.2550 H 0 0 0 0 0 0 -2.3067 5.0285 -3.3797 H 0 0 0 0 0 0 0.4610 2.1094 0.2594 H 0 0 0 0 0 0 0.6411 -1.9780 0.8917 H 0 0 0 0 0 0 4.1934 -3.7597 2.5118 H 0 0 0 0 0 0 5.3842 -1.5717 2.3434 H 0 0 0 0 0 0 5.8422 4.9234 0.9587 H 0 0 0 0 0 0 4.6825 5.0384 -0.3692 H 0 0 0 0 0 0 4.1718 5.3946 1.2892 H 0 0 0 0 0 0 -2.4621 -0.9462 0.1910 H 0 0 0 0 0 0 -3.9731 -0.9203 -0.7095 H 0 0 0 0 0 0 -2.4838 -1.4021 -1.5184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 21 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 37 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02319468 > -0.140586 > 8.98004e-05 > 1 > ZINC02319468-580 $$$$ ZINC02321502 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.1851 2.1919 -0.3610 C 0 0 0 0 0 0 -0.1698 1.5552 -0.0319 C 0 0 0 0 0 0 -0.1261 0.0222 -0.0829 C 0 0 0 0 0 0 -1.4915 -0.6144 0.2478 C 0 0 0 0 0 0 -1.4383 -2.1035 0.2040 N 0 0 0 0 0 0 -1.6671 -2.6918 -1.0204 C 0 0 0 0 0 0 -2.0094 -2.0073 -1.9879 O 0 0 0 0 0 0 -1.5106 -4.1637 -1.1078 C 0 0 0 0 0 0 -1.3771 -4.8289 0.0599 C 0 0 0 0 0 0 -1.2613 -4.1378 1.2553 N 0 0 0 0 0 0 -1.0937 -4.6756 2.0921 H 0 0 0 0 0 0 -1.1741 -2.7973 1.3699 C 0 0 0 0 0 0 -0.7973 -2.1983 2.8816 S 0 0 0 0 0 0 -1.2774 -6.2927 0.1766 C 0 0 0 0 0 0 -1.4096 -6.9694 1.4155 C 0 0 0 0 0 0 -1.3364 -8.3738 1.4787 C 0 0 0 0 0 0 -1.1385 -9.1201 0.3041 C 0 0 0 0 0 0 -1.0193 -8.4582 -0.9307 C 0 0 0 0 0 0 -1.0940 -7.0505 -0.9957 C 0 0 0 0 0 0 -0.9464 -6.3696 -2.3419 C 0 0 0 0 0 0 -1.4829 -4.9018 -2.4810 C 0 0 0 0 0 0 -0.5457 -4.1954 -3.5177 C 0 0 0 0 0 0 -0.6463 -4.7921 -4.9334 C 0 0 0 0 0 0 -2.0896 -4.7187 -5.4487 C 0 0 0 0 0 0 -3.0546 -5.4457 -4.5027 C 0 0 0 0 0 0 -2.9337 -4.9337 -3.0516 C 0 0 0 0 0 0 1.9527 1.8739 0.3453 H 0 0 0 0 0 0 1.5169 1.9191 -1.3632 H 0 0 0 0 0 0 1.1245 3.2797 -0.3166 H 0 0 0 0 0 0 -0.9204 1.9242 -0.7323 H 0 0 0 0 0 0 -0.4876 1.8795 0.9601 H 0 0 0 0 0 0 0.1958 -0.2945 -1.0762 H 0 0 0 0 0 0 0.6295 -0.3380 0.6166 H 0 0 0 0 0 0 -1.8520 -0.2398 1.2059 H 0 0 0 0 0 0 -2.2431 -0.2219 -0.4397 H 0 0 0 0 0 0 -1.5820 -6.4328 2.3360 H 0 0 0 0 0 0 -1.4376 -8.8795 2.4283 H 0 0 0 0 0 0 -1.0822 -10.1984 0.3491 H 0 0 0 0 0 0 -0.8685 -9.0375 -1.8305 H 0 0 0 0 0 0 -1.3524 -7.0257 -3.1088 H 0 0 0 0 0 0 0.1302 -6.3772 -2.5171 H 0 0 0 0 0 0 -0.7740 -3.1398 -3.6354 H 0 0 0 0 0 0 0.4901 -4.2239 -3.1766 H 0 0 0 0 0 0 -0.2938 -5.8236 -4.9489 H 0 0 0 0 0 0 0.0093 -4.2408 -5.6087 H 0 0 0 0 0 0 -2.1531 -5.1480 -6.4493 H 0 0 0 0 0 0 -2.3901 -3.6738 -5.5431 H 0 0 0 0 0 0 -2.8815 -6.5199 -4.5535 H 0 0 0 0 0 0 -4.0784 -5.3026 -4.8507 H 0 0 0 0 0 0 -3.5726 -5.5345 -2.4025 H 0 0 0 0 0 0 -3.3609 -3.9308 -3.0319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC02321502 > 38.2878 > 9.87324e-05 > 1 > ZINC02321502-581 $$$$ ZINC02322339 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.2412 2.2399 -0.1227 C 0 0 0 0 0 0 -0.1269 1.6082 0.1581 C 0 0 0 0 0 0 -0.0988 0.0773 0.0568 C 0 0 0 0 0 0 -1.4774 -0.5542 0.3392 C 0 0 0 0 0 0 -1.4409 -2.0417 0.2469 N 0 0 0 0 0 0 -1.6556 -2.5857 -1.0002 C 0 0 0 0 0 0 -1.9370 -1.8604 -1.9579 O 0 0 0 0 0 0 -1.5521 -4.0594 -1.1278 C 0 0 0 0 0 0 -1.4149 -4.7645 0.0150 C 0 0 0 0 0 0 -1.2792 -4.1117 1.2299 N 0 0 0 0 0 0 -1.1236 -4.6772 2.0502 H 0 0 0 0 0 0 -1.1981 -2.7759 1.3924 C 0 0 0 0 0 0 -0.8454 -2.2306 2.9301 S 0 0 0 0 0 0 -1.3521 -6.2354 0.0877 C 0 0 0 0 0 0 -1.3925 -6.9379 1.3197 C 0 0 0 0 0 0 -1.3515 -8.3446 1.3501 C 0 0 0 0 0 0 -1.2759 -9.0705 0.1495 C 0 0 0 0 0 0 -1.2455 -8.3851 -1.0774 C 0 0 0 0 0 0 -1.2877 -6.9749 -1.1108 C 0 0 0 0 0 0 -1.2419 -6.2843 -2.4597 C 0 0 0 0 0 0 -1.5859 -4.7556 -2.5183 C 0 0 0 0 0 0 -2.9672 -4.6009 -3.2009 C 0 0 0 0 0 0 -2.7256 -4.6345 -4.7194 C 0 0 0 0 0 0 -1.2092 -4.5385 -4.9276 C 0 0 0 0 0 0 -0.6349 -4.1232 -3.5709 C 0 0 0 0 0 0 1.9909 1.8898 0.5876 H 0 0 0 0 0 0 1.5901 1.9965 -1.1267 H 0 0 0 0 0 0 1.1914 3.3262 -0.0433 H 0 0 0 0 0 0 -0.8592 2.0087 -0.5443 H 0 0 0 0 0 0 -0.4612 1.9030 1.1539 H 0 0 0 0 0 0 0.2396 -0.2101 -0.9399 H 0 0 0 0 0 0 0.6389 -0.3145 0.7586 H 0 0 0 0 0 0 -1.8531 -0.2075 1.3019 H 0 0 0 0 0 0 -2.2108 -0.1309 -0.3498 H 0 0 0 0 0 0 -1.4655 -6.4215 2.2643 H 0 0 0 0 0 0 -1.3822 -8.8674 2.2953 H 0 0 0 0 0 0 -1.2445 -10.1506 0.1688 H 0 0 0 0 0 0 -1.1885 -8.9487 -1.9978 H 0 0 0 0 0 0 -0.2213 -6.4492 -2.8066 H 0 0 0 0 0 0 -1.8610 -6.8497 -3.1581 H 0 0 0 0 0 0 -3.6758 -5.3669 -2.8818 H 0 0 0 0 0 0 -3.4325 -3.6467 -2.9547 H 0 0 0 0 0 0 -3.2372 -3.7993 -5.2001 H 0 0 0 0 0 0 -3.1172 -5.5505 -5.1637 H 0 0 0 0 0 0 -0.9442 -3.8351 -5.7182 H 0 0 0 0 0 0 -0.8138 -5.5131 -5.2171 H 0 0 0 0 0 0 -0.6275 -3.0366 -3.5494 H 0 0 0 0 0 0 0.4068 -4.4241 -3.4518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC02322339 > 48.0673 > 6.33066e-05 > 1 > ZINC02322339-582 $$$$ ZINC02326964 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.0622 0.6628 -1.5891 C 0 0 0 0 0 0 1.8846 0.6538 -0.6694 C 0 0 0 0 0 0 1.4277 -0.3471 0.1572 C 0 0 0 0 0 0 0.2578 0.1762 0.8244 C 0 0 0 0 0 0 -0.6529 -0.3132 1.7939 C 0 0 0 0 0 0 -1.7306 0.4691 2.2507 C 0 0 0 0 0 0 -1.9261 1.7704 1.7531 C 0 0 0 0 0 0 -1.0354 2.2947 0.7980 C 0 0 0 0 0 0 0.0375 1.5039 0.3498 C 0 0 0 0 0 0 1.0485 1.7521 -0.5515 N 0 0 0 0 0 0 1.1854 2.6110 -1.0626 H 0 0 0 0 0 0 -2.5810 -0.0337 3.1742 F 0 0 0 0 0 0 1.9554 -1.6977 0.3694 C 0 0 0 0 0 0 1.2591 -2.8556 0.6267 C 0 0 0 0 0 0 2.2997 -4.2411 0.8098 S 0 0 0 0 0 0 3.6709 -3.1864 0.5181 C 0 0 0 0 0 0 3.3375 -1.9179 0.3036 N 0 0 0 0 0 0 4.9765 -3.6369 0.5075 N 0 0 0 0 0 0 5.5768 -4.9364 0.7391 C 0 0 0 0 0 0 5.5971 -5.2783 2.2405 C 0 0 0 0 0 0 6.2467 -6.6483 2.4916 C 0 0 0 0 0 0 7.6618 -6.7134 1.8947 C 0 0 0 0 0 0 7.6469 -6.3652 0.3976 C 0 0 0 0 0 0 6.9973 -4.9943 0.1502 C 0 0 0 0 0 0 3.9908 0.7312 -1.0216 H 0 0 0 0 0 0 3.1007 -0.2566 -2.1744 H 0 0 0 0 0 0 3.0267 1.5008 -2.2850 H 0 0 0 0 0 0 -0.5202 -1.2997 2.2068 H 0 0 0 0 0 0 -2.7568 2.3603 2.1130 H 0 0 0 0 0 0 -1.1774 3.2950 0.4190 H 0 0 0 0 0 0 0.1914 -2.9811 0.7055 H 0 0 0 0 0 0 5.6338 -2.8935 0.3294 H 0 0 0 0 0 0 4.9613 -5.6758 0.2236 H 0 0 0 0 0 0 6.1443 -4.5107 2.7898 H 0 0 0 0 0 0 4.5833 -5.2794 2.6425 H 0 0 0 0 0 0 5.6270 -7.4308 2.0516 H 0 0 0 0 0 0 6.2843 -6.8506 3.5625 H 0 0 0 0 0 0 8.0835 -7.7084 2.0424 H 0 0 0 0 0 0 8.3156 -6.0201 2.4260 H 0 0 0 0 0 0 7.0989 -7.1323 -0.1514 H 0 0 0 0 0 0 8.6637 -6.3714 0.0036 H 0 0 0 0 0 0 6.9672 -4.7953 -0.9220 H 0 0 0 0 0 0 7.6198 -4.2161 0.5945 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 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 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 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02326964 > -14.1185 > 9.20416e-05 > 1 > ZINC02326964-583 $$$$ ZINC02348340 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.3078 3.2413 1.9462 C 0 0 0 0 0 0 5.0843 3.7663 0.5209 C 0 0 0 0 0 0 3.6497 3.5448 0.0139 C 0 0 1 0 0 0 2.9647 4.0074 0.7263 H 0 0 0 0 0 0 3.4397 4.2018 -1.3575 C 0 0 0 0 0 0 3.3500 2.1241 -0.0474 N 0 0 0 0 0 0 2.1593 1.4910 -0.0237 C 0 0 0 0 0 0 0.9458 2.1337 0.0150 C 0 0 0 0 0 0 -0.2596 1.3831 0.0375 C 0 0 0 0 0 0 -0.2327 0.0519 0.0270 N 0 0 0 0 0 0 0.9511 -0.5887 -0.0065 C 0 0 0 0 0 0 2.1624 0.1321 -0.0333 N 0 0 0 0 0 0 3.2674 -0.6900 -0.0666 N 0 0 0 0 0 0 2.7443 -1.8948 -0.0648 C 0 0 0 0 0 0 1.3240 -1.9141 -0.0281 C 0 0 0 0 0 0 0.4578 -3.1002 -0.0203 C 0 0 0 0 0 0 -0.8223 -3.0691 0.5785 C 0 0 0 0 0 0 -1.6388 -4.2163 0.5839 C 0 0 0 0 0 0 -1.1841 -5.4082 -0.0083 C 0 0 0 0 0 0 0.0887 -5.4512 -0.6055 C 0 0 0 0 0 0 0.9055 -4.3040 -0.6105 C 0 0 0 0 0 0 -2.1840 -6.8135 -0.0021 Cl 0 0 0 0 0 0 -1.5918 2.0987 0.0745 C 0 0 0 0 0 0 4.6142 3.7041 2.6486 H 0 0 0 0 0 0 5.1677 2.1615 2.0033 H 0 0 0 0 0 0 6.3203 3.4595 2.2859 H 0 0 0 0 0 0 5.8011 3.3015 -0.1579 H 0 0 0 0 0 0 5.3079 4.8342 0.5083 H 0 0 0 0 0 0 2.4173 4.0733 -1.7130 H 0 0 0 0 0 0 3.6354 5.2736 -1.3129 H 0 0 0 0 0 0 4.1056 3.7755 -2.1087 H 0 0 0 0 0 0 4.1286 1.4716 -0.0468 H 0 0 0 0 0 0 0.9063 3.2168 0.0241 H 0 0 0 0 0 0 3.4031 -2.7520 -0.0835 H 0 0 0 0 0 0 -1.1924 -2.1676 1.0443 H 0 0 0 0 0 0 -2.6152 -4.1819 1.0435 H 0 0 0 0 0 0 0.4367 -6.3657 -1.0622 H 0 0 0 0 0 0 1.8747 -4.3594 -1.0832 H 0 0 0 0 0 0 -1.6752 2.6986 0.9807 H 0 0 0 0 0 0 -1.6940 2.7559 -0.7890 H 0 0 0 0 0 0 -2.4186 1.3875 0.0598 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 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC02348340 > 3_R_6_2_5_4 > -7.17541 > 6.21215e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC02348340-584 $$$$ ZINC02348343 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.3515 -0.3403 -2.1025 C 0 0 0 0 0 0 -4.6074 -0.7131 -0.6354 C 0 0 0 0 0 0 -3.4658 -1.5340 -0.0131 C 0 0 2 0 0 0 -3.3092 -2.4184 -0.6328 H 0 0 0 0 0 0 -3.8250 -1.9940 1.4067 C 0 0 0 0 0 0 -2.2350 -0.7612 -0.0053 N 0 0 0 0 0 0 -0.9535 -1.1791 0.0431 C 0 0 0 0 0 0 -0.5761 -2.4955 0.1521 C 0 0 0 0 0 0 0.8004 -2.8428 0.1928 C 0 0 0 0 0 0 1.7417 -1.9034 0.1263 N 0 0 0 0 0 0 1.3833 -0.6102 0.0167 C 0 0 0 0 0 0 0.0243 -0.2380 -0.0277 N 0 0 0 0 0 0 -0.1484 1.1234 -0.1487 N 0 0 0 0 0 0 1.0828 1.5801 -0.1766 C 0 0 0 0 0 0 2.0807 0.5733 -0.0798 C 0 0 0 0 0 0 3.5362 0.7701 -0.0883 C 0 0 0 0 0 0 4.4022 -0.1365 0.5646 C 0 0 0 0 0 0 5.7952 0.0689 0.5533 C 0 0 0 0 0 0 6.3382 1.1839 -0.1101 C 0 0 0 0 0 0 5.4858 2.0936 -0.7616 C 0 0 0 0 0 0 4.0926 1.8884 -0.7499 C 0 0 0 0 0 0 8.0444 1.4358 -0.1244 Cl 0 0 0 0 0 0 1.2073 -4.2947 0.3134 C 0 0 0 0 0 0 -3.4745 0.2989 -2.2076 H 0 0 0 0 0 0 -4.1894 -1.2299 -2.7114 H 0 0 0 0 0 0 -5.2022 0.1982 -2.5202 H 0 0 0 0 0 0 -5.5327 -1.2889 -0.5828 H 0 0 0 0 0 0 -4.7836 0.1920 -0.0521 H 0 0 0 0 0 0 -4.7325 -2.5984 1.4052 H 0 0 0 0 0 0 -3.0325 -2.5999 1.8461 H 0 0 0 0 0 0 -3.9953 -1.1442 2.0688 H 0 0 0 0 0 0 -2.3034 0.2462 -0.1161 H 0 0 0 0 0 0 -1.3297 -3.2724 0.2084 H 0 0 0 0 0 0 1.2445 2.6458 -0.2621 H 0 0 0 0 0 0 4.0097 -0.9976 1.0852 H 0 0 0 0 0 0 6.4481 -0.6298 1.0546 H 0 0 0 0 0 0 5.9030 2.9484 -1.2727 H 0 0 0 0 0 0 3.4598 2.5957 -1.2648 H 0 0 0 0 0 0 0.8107 -4.8710 -0.5224 H 0 0 0 0 0 0 2.2932 -4.3982 0.3124 H 0 0 0 0 0 0 0.8260 -4.7199 1.2418 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 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC02348343 > 3_S_6_2_5_4 > -7.17631 > 9.31702e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC02348343-585 $$$$ ZINC02364076 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.1441 4.6354 -6.9640 C 0 0 0 0 0 0 -5.3834 4.8044 -5.6652 C 0 0 0 0 0 0 -4.1931 5.5575 -5.6345 C 0 0 0 0 0 0 -3.4841 5.7105 -4.4271 C 0 0 0 0 0 0 -3.9536 5.1132 -3.2350 C 0 0 0 0 0 0 -5.1498 4.3563 -3.2753 C 0 0 0 0 0 0 -5.8586 4.2031 -4.4830 C 0 0 0 0 0 0 -3.1768 5.2917 -1.9759 C 0 0 0 0 0 0 -2.1183 5.9257 -1.9031 O 0 0 0 0 0 0 -3.7361 4.6756 -0.9090 O 0 0 0 0 0 0 -2.9622 4.8379 0.2790 N 0 0 0 0 0 0 -2.6390 3.5765 0.7485 C 0 0 0 0 0 0 -3.3243 2.4299 0.7084 C 0 0 0 0 0 0 -2.4303 1.3660 1.3165 C 0 0 2 0 0 0 -2.7137 0.3434 1.0647 H 0 0 0 0 0 0 -2.3535 1.6935 2.8301 C 0 0 0 0 0 0 -1.5476 3.0261 2.8480 C 0 0 0 0 0 0 -1.2708 3.2706 1.3415 C 0 0 1 0 0 0 -1.0365 1.8235 0.8106 C 0 0 1 0 0 0 0.1765 1.0748 1.4311 C 0 0 0 0 0 0 -0.8760 1.7483 -0.7385 C 0 0 0 0 0 0 -1.0531 -0.1282 -1.3894 Br 0 0 0 0 0 0 -0.1709 4.3000 1.0287 C 0 0 0 0 0 0 -5.7949 3.7472 -7.4910 H 0 0 0 0 0 0 -7.2131 4.5272 -6.7782 H 0 0 0 0 0 0 -6.0023 5.4992 -7.6141 H 0 0 0 0 0 0 -3.8171 6.0200 -6.5359 H 0 0 0 0 0 0 -2.5722 6.2914 -4.4212 H 0 0 0 0 0 0 -5.5381 3.8831 -2.3848 H 0 0 0 0 0 0 -6.7684 3.6201 -4.4967 H 0 0 0 0 0 0 -2.1868 5.4507 0.0409 H 0 0 0 0 0 0 -4.3209 2.2585 0.3290 H 0 0 0 0 0 0 -3.3450 1.8097 3.2703 H 0 0 0 0 0 0 -1.8442 0.9071 3.3876 H 0 0 0 0 0 0 -2.1235 3.8407 3.2903 H 0 0 0 0 0 0 -0.6294 2.9336 3.4282 H 0 0 0 0 0 0 1.1163 1.4860 1.0632 H 0 0 0 0 0 0 0.2317 1.1080 2.5164 H 0 0 0 0 0 0 0.1617 0.0189 1.1624 H 0 0 0 0 0 0 0.1042 2.1097 -1.0491 H 0 0 0 0 0 0 -1.6066 2.3381 -1.2909 H 0 0 0 0 0 0 -0.0469 4.4424 -0.0452 H 0 0 0 0 0 0 -0.3994 5.2694 1.4720 H 0 0 0 0 0 0 0.7896 3.9784 1.4313 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 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC02364076 > 14_S_19_13_16_15 > 18_S_12_19_17_23 > 19_R_21_18_14_20 > 58.6076 > 5.46609e-05 > 1 > 14_S_19_13_16_15 > 18_S_12_19_17_23 > 19_R_21_18_14_20 > 14_S_19_13_16_15 > 18_S_12_19_17_23 > 19_R_21_18_14_20 > ZINC02364076-586 $$$$ ZINC02364534 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 5.0867 4.5116 2.3187 C 0 0 0 0 0 0 4.0601 4.0137 1.2797 C 0 0 0 0 0 0 2.6828 3.8268 1.9906 C 0 0 0 0 0 0 1.4535 4.0404 1.0740 C 0 0 1 0 0 0 0.5233 3.9470 1.6334 H 0 0 0 0 0 0 1.5392 5.4381 0.4680 C 0 0 0 0 0 0 2.6018 5.1900 -0.5925 C 0 0 1 0 0 0 3.9792 5.0571 0.1172 C 0 0 0 0 0 0 2.1083 3.8555 -1.1762 C 0 0 0 0 0 0 1.4722 3.1372 -0.0725 N 0 0 0 0 0 0 1.0454 1.8513 -0.1548 C 0 0 0 0 0 0 0.5075 1.1324 0.9266 C 0 0 0 0 0 0 0.1058 -0.2054 0.6838 C 0 0 0 0 0 0 -0.4002 -0.7122 1.9325 C 0 0 0 0 0 0 -0.9423 -1.9452 2.3574 C 0 0 0 0 0 0 -1.3565 -2.1327 3.6893 C 0 0 0 0 0 0 -1.2341 -1.0851 4.6215 C 0 0 0 0 0 0 -0.6969 0.1531 4.2226 C 0 0 0 0 0 0 -0.2839 0.3377 2.8890 C 0 0 0 0 0 0 0.2687 1.4474 2.2617 N 0 0 0 0 0 0 0.4795 2.3359 2.6900 H 0 0 0 0 0 0 -2.0151 -3.6484 4.1823 Cl 0 0 0 0 0 0 0.2179 -0.7896 -0.5075 N 0 0 0 0 0 0 0.7419 -0.0048 -1.4453 C 0 0 0 0 0 0 1.1546 1.2520 -1.3465 N 0 0 0 0 0 0 2.6461 6.2984 -1.6564 C 0 0 0 0 0 0 4.5947 2.6565 0.7629 C 0 0 0 0 0 0 5.1929 3.8076 3.1451 H 0 0 0 0 0 0 6.0734 4.6427 1.8724 H 0 0 0 0 0 0 4.7956 5.4718 2.7465 H 0 0 0 0 0 0 2.5983 4.5427 2.8096 H 0 0 0 0 0 0 2.6421 2.8477 2.4681 H 0 0 0 0 0 0 1.8089 6.2123 1.1879 H 0 0 0 0 0 0 0.5862 5.7171 0.0148 H 0 0 0 0 0 0 4.7551 4.8495 -0.6211 H 0 0 0 0 0 0 4.2291 6.0430 0.5119 H 0 0 0 0 0 0 2.9169 3.2818 -1.6304 H 0 0 0 0 0 0 1.3567 4.0175 -1.9503 H 0 0 0 0 0 0 -1.0350 -2.7483 1.6415 H 0 0 0 0 0 0 -1.5536 -1.2351 5.6424 H 0 0 0 0 0 0 -0.6044 0.9545 4.9407 H 0 0 0 0 0 0 0.8457 -0.4529 -2.4221 H 0 0 0 0 0 0 1.6788 6.4212 -2.1447 H 0 0 0 0 0 0 2.9165 7.2593 -1.2179 H 0 0 0 0 0 0 3.3780 6.0692 -2.4316 H 0 0 0 0 0 0 3.9441 2.1905 0.0270 H 0 0 0 0 0 0 5.5732 2.7668 0.2944 H 0 0 0 0 0 0 4.7091 1.9391 1.5762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 26 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 25 2 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02364534 > 4_S_10_6_3_5 > 7_R_9_6_8_26 > -59.7085 > 7.15554e-05 > 1 > 4_S_10_6_3_5 > 7_R_9_6_8_26 > 4_S_10_6_3_5 > 7_R_9_6_8_26 > ZINC02364534-587 $$$$ ZINC02419394 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.2851 -2.1022 0.0052 C 0 0 0 0 0 0 3.9619 -0.6053 0.0328 C 0 0 0 0 0 0 2.4536 -0.3378 -0.0150 C 0 0 0 0 0 0 2.1680 1.0848 0.0121 N 0 0 0 0 0 0 0.9688 1.6989 -0.0150 C 0 0 0 0 0 0 -0.2293 1.0302 -0.0778 C 0 0 0 0 0 0 -1.4504 1.7563 -0.1033 C 0 0 0 0 0 0 -1.4517 3.0875 -0.0684 N 0 0 0 0 0 0 -0.2807 3.7489 -0.0049 C 0 0 0 0 0 0 0.9430 3.0569 0.0214 N 0 0 0 0 0 0 2.0267 3.9039 0.0834 N 0 0 0 0 0 0 1.4892 5.1041 0.0914 C 0 0 0 0 0 0 0.0643 5.0789 0.0503 C 0 0 0 0 0 0 -0.8615 6.2160 0.0572 C 0 0 0 0 0 0 -1.9616 6.2479 -0.8279 C 0 0 0 0 0 0 -2.8499 7.3405 -0.8234 C 0 0 0 0 0 0 -2.6471 8.4097 0.0683 C 0 0 0 0 0 0 -1.5566 8.3838 0.9571 C 0 0 0 0 0 0 -0.6683 7.2910 0.9525 C 0 0 0 0 0 0 -3.7346 9.7484 0.0744 Cl 0 0 0 0 0 0 2.3695 6.3152 0.1255 C 0 0 0 0 0 0 -2.7670 1.0145 -0.1712 C 0 0 0 0 0 0 3.8426 -2.6172 0.8583 H 0 0 0 0 0 0 3.9067 -2.5707 -0.9038 H 0 0 0 0 0 0 5.3622 -2.2678 0.0400 H 0 0 0 0 0 0 4.4512 -0.1186 -0.8122 H 0 0 0 0 0 0 4.3876 -0.1646 0.9356 H 0 0 0 0 0 0 1.9616 -0.8156 0.8337 H 0 0 0 0 0 0 2.0254 -0.7694 -0.9210 H 0 0 0 0 0 0 2.9407 1.7426 0.0593 H 0 0 0 0 0 0 -0.2449 -0.0533 -0.1074 H 0 0 0 0 0 0 -2.1320 5.4324 -1.5161 H 0 0 0 0 0 0 -3.6886 7.3577 -1.5031 H 0 0 0 0 0 0 -1.4051 9.2018 1.6455 H 0 0 0 0 0 0 0.1553 7.2805 1.6505 H 0 0 0 0 0 0 2.5176 6.6636 1.1471 H 0 0 0 0 0 0 3.3528 6.1063 -0.2967 H 0 0 0 0 0 0 1.9380 7.1350 -0.4488 H 0 0 0 0 0 0 -2.8712 0.3466 0.6838 H 0 0 0 0 0 0 -3.6081 1.7090 -0.1641 H 0 0 0 0 0 0 -2.8225 0.4225 -1.0847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC02419394 > -8.36028 > 0.000109453 > 1 > ZINC02419394-588 $$$$ ZINC02435943 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.1250 0.7539 -0.0785 C 0 0 0 0 0 0 -0.5909 1.3306 1.1228 C 0 0 0 0 0 0 -1.9905 1.5667 1.0660 C 0 0 0 0 0 0 -2.6455 2.0912 2.1529 C 0 0 0 0 0 0 -1.9179 2.3723 3.2658 N 0 0 0 0 0 0 -0.5302 2.1260 3.2957 C 0 0 0 0 0 0 0.1026 1.6110 2.2245 N 0 0 0 0 0 0 -0.1244 2.5228 4.5504 C 0 0 0 0 0 0 -1.3071 2.9829 5.1897 C 0 0 0 0 0 0 -2.3873 2.9041 4.4466 N 0 0 0 0 0 0 1.2297 2.4899 5.1182 C 0 0 0 0 0 0 2.1826 1.5391 4.6867 C 0 0 0 0 0 0 3.4751 1.5158 5.2451 C 0 0 0 0 0 0 3.8291 2.4422 6.2423 C 0 0 0 0 0 0 2.8885 3.3917 6.6807 C 0 0 0 0 0 0 1.5957 3.4147 6.1225 C 0 0 0 0 0 0 5.4122 2.4142 6.9264 Cl 0 0 0 0 0 0 -3.9679 2.3454 2.1773 N 0 0 0 0 0 0 -4.9382 2.1967 1.1082 C 0 0 0 0 0 0 -6.3430 2.6356 1.5530 C 0 0 0 0 0 0 -6.3845 4.1266 1.9286 C 0 0 0 0 0 0 -7.3745 2.3250 0.4607 C 0 0 0 0 0 0 -0.2702 -0.2332 -0.3180 H 0 0 0 0 0 0 1.1942 0.6550 0.1133 H 0 0 0 0 0 0 -0.0057 1.4012 -0.9456 H 0 0 0 0 0 0 -2.5414 1.3321 0.1624 H 0 0 0 0 0 0 -1.3902 3.3707 6.1956 H 0 0 0 0 0 0 1.9337 0.8138 3.9260 H 0 0 0 0 0 0 4.1957 0.7858 4.9082 H 0 0 0 0 0 0 3.1612 4.1043 7.4447 H 0 0 0 0 0 0 0.8943 4.1588 6.4691 H 0 0 0 0 0 0 -4.2766 2.7456 3.0579 H 0 0 0 0 0 0 -4.6152 2.7788 0.2435 H 0 0 0 0 0 0 -4.9558 1.1500 0.8001 H 0 0 0 0 0 0 -6.6204 2.0554 2.4350 H 0 0 0 0 0 0 -6.0909 4.7550 1.0873 H 0 0 0 0 0 0 -7.3869 4.4276 2.2343 H 0 0 0 0 0 0 -5.7142 4.3528 2.7580 H 0 0 0 0 0 0 -7.3829 1.2618 0.2184 H 0 0 0 0 0 0 -8.3814 2.5941 0.7814 H 0 0 0 0 0 0 -7.1600 2.8737 -0.4570 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 18 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC02435943 > -6.51305 > 6.37094e-05 > 1 > ZINC02435943-589 $$$$ ZINC02438127 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -4.2163 2.3697 -0.6323 C 0 0 0 0 0 0 -3.6841 3.4499 0.2899 C 0 0 0 0 0 0 -4.5476 4.4013 0.8663 C 0 0 0 0 0 0 -3.9955 5.3826 1.7164 C 0 0 0 0 0 0 -2.6785 5.4617 2.0057 N 0 0 0 0 0 0 -1.8222 4.5650 1.4720 C 0 0 0 0 0 0 -2.3195 3.5764 0.6278 C 0 0 0 0 0 0 -1.2601 2.7635 0.1895 C 0 0 0 0 0 0 -1.1797 1.6797 -0.6342 N 0 0 0 0 0 0 0.0844 1.2157 -0.7818 C 0 0 0 0 0 0 1.2256 1.7756 -0.1475 C 0 0 0 0 0 0 1.1327 2.8988 0.7175 C 0 0 0 0 0 0 -0.1805 3.3346 0.8207 N 0 0 0 0 0 0 -0.4932 4.4391 1.6067 N 0 0 0 0 0 0 2.1232 3.5256 1.3790 N 0 0 0 0 0 0 3.4619 3.5072 1.3035 C 0 0 0 0 0 0 4.1749 2.2945 1.4096 C 0 0 0 0 0 0 5.5814 2.2937 1.3357 C 0 0 0 0 0 0 6.2780 3.5039 1.1608 C 0 0 0 0 0 0 5.5696 4.7161 1.0643 C 0 0 0 0 0 0 4.1630 4.7188 1.1392 C 0 0 0 0 0 0 7.6291 3.5019 1.0881 F 0 0 0 0 0 0 0.2345 0.0139 -1.6911 C 0 0 0 0 0 0 -4.8761 6.4316 2.3585 C 0 0 0 0 0 0 -3.9959 1.3823 -0.2262 H 0 0 0 0 0 0 -5.2959 2.4512 -0.7572 H 0 0 0 0 0 0 -3.7543 2.4500 -1.6164 H 0 0 0 0 0 0 -5.6089 4.3844 0.6643 H 0 0 0 0 0 0 2.1933 1.3357 -0.3324 H 0 0 0 0 0 0 1.7216 4.3479 1.8217 H 0 0 0 0 0 0 3.6502 1.3633 1.5620 H 0 0 0 0 0 0 6.1299 1.3677 1.4186 H 0 0 0 0 0 0 6.1081 5.6425 0.9335 H 0 0 0 0 0 0 3.6294 5.6552 1.0622 H 0 0 0 0 0 0 0.2184 -0.9046 -1.1043 H 0 0 0 0 0 0 -0.5758 -0.0312 -2.4199 H 0 0 0 0 0 0 1.1763 0.0574 -2.2386 H 0 0 0 0 0 0 -4.9880 7.2850 1.6902 H 0 0 0 0 0 0 -5.8646 6.0275 2.5758 H 0 0 0 0 0 0 -4.4410 6.7835 3.2945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC02438127 > -23.6517 > 0.000101002 > 1 > ZINC02438127-590 $$$$ ZINC02449960 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.7768 1.0082 -0.2041 C 0 0 0 0 0 0 -1.4565 1.7434 -0.1352 C 0 0 0 0 0 0 -0.2387 1.0114 -0.1230 C 0 0 0 0 0 0 0.9626 1.6743 -0.0604 C 0 0 0 0 0 0 0.9434 3.0319 -0.0097 N 0 0 0 0 0 0 -0.2771 3.7296 -0.0225 C 0 0 0 0 0 0 -1.4515 3.0742 -0.0870 N 0 0 0 0 0 0 0.0742 5.0573 0.0452 C 0 0 0 0 0 0 1.4994 5.0756 0.0803 C 0 0 0 0 0 0 2.0314 3.8731 0.0575 N 0 0 0 0 0 0 2.3854 6.2822 0.1234 C 0 0 0 0 0 0 -0.8464 6.1985 0.0684 C 0 0 0 0 0 0 -1.9503 6.2447 -0.8112 C 0 0 0 0 0 0 -2.8336 7.3412 -0.7910 C 0 0 0 0 0 0 -2.6219 8.3999 0.1110 C 0 0 0 0 0 0 -1.5274 8.3598 0.9944 C 0 0 0 0 0 0 -0.6441 7.2631 0.9741 C 0 0 0 0 0 0 -3.7032 9.7434 0.1362 Cl 0 0 0 0 0 0 2.1585 1.0552 -0.0449 N 0 0 0 0 0 0 2.4413 -0.3681 -0.0205 C 0 0 0 0 0 0 3.9530 -0.6444 0.0305 C 0 0 0 0 0 0 4.5941 -0.0847 1.3118 C 0 0 0 0 0 0 4.2297 -2.1478 -0.0996 C 0 0 0 0 0 0 -2.8796 0.3318 0.6444 H 0 0 0 0 0 0 -3.6146 1.7063 -0.1855 H 0 0 0 0 0 0 -2.8395 0.4260 -1.1234 H 0 0 0 0 0 0 -0.2588 -0.0716 -0.1640 H 0 0 0 0 0 0 2.5397 6.6190 1.1480 H 0 0 0 0 0 0 3.3658 6.0732 -0.3054 H 0 0 0 0 0 0 1.9553 7.1100 -0.4402 H 0 0 0 0 0 0 -2.1276 5.4374 -1.5071 H 0 0 0 0 0 0 -3.6753 7.3693 -1.4666 H 0 0 0 0 0 0 -1.3690 9.1697 1.6907 H 0 0 0 0 0 0 0.1826 7.2414 1.6682 H 0 0 0 0 0 0 2.9363 1.7049 0.0185 H 0 0 0 0 0 0 1.9439 -0.8205 0.8390 H 0 0 0 0 0 0 2.0103 -0.8218 -0.9144 H 0 0 0 0 0 0 4.4203 -0.1536 -0.8252 H 0 0 0 0 0 0 5.6637 -0.2938 1.3403 H 0 0 0 0 0 0 4.4760 0.9968 1.3831 H 0 0 0 0 0 0 4.1455 -0.5241 2.2033 H 0 0 0 0 0 0 3.8161 -2.5450 -1.0271 H 0 0 0 0 0 0 5.3007 -2.3523 -0.1063 H 0 0 0 0 0 0 3.7896 -2.7064 0.7272 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 19 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 28 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 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC02449960 > -11.6296 > 5.16444e-05 > 1 > ZINC02449960-591 $$$$ ZINC02450820 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.2614 2.8039 4.7457 C 0 0 0 0 0 0 -6.2910 3.9056 4.3106 C 0 0 0 0 0 0 -5.1206 3.3113 3.7753 O 0 0 0 0 0 0 -4.1175 4.0940 3.3267 C 0 0 0 0 0 0 -4.2027 5.3192 3.3655 O 0 0 0 0 0 0 -3.0447 3.3128 2.8406 N 0 0 0 0 0 0 -2.9663 1.8532 3.1046 C 0 0 0 0 0 0 -2.5407 1.0431 1.8687 C 0 0 0 0 0 0 -1.2309 1.5586 1.2471 C 0 0 1 0 0 0 -0.8276 0.7736 -0.0213 C 0 0 0 0 0 0 -1.7403 1.0665 -1.2199 C 0 0 0 0 0 0 -1.7893 2.5709 -1.5020 C 0 0 0 0 0 0 -2.2266 3.3632 -0.2603 C 0 0 0 0 0 0 -1.3343 3.0836 0.9780 C 0 0 1 0 0 0 -0.3308 3.4309 0.7248 H 0 0 0 0 0 0 -1.7763 3.8531 2.2651 C 0 0 1 0 0 0 -1.0501 3.5723 3.0288 H 0 0 0 0 0 0 -1.5552 5.3720 2.1296 C 0 0 0 0 0 0 -2.3998 6.1967 1.3483 C 0 0 0 0 0 0 -2.1463 7.5764 1.2231 C 0 0 0 0 0 0 -1.0375 8.1498 1.8695 C 0 0 0 0 0 0 -0.1835 7.3420 2.6408 C 0 0 0 0 0 0 -0.4395 5.9625 2.7675 C 0 0 0 0 0 0 -0.7909 9.4754 1.7476 F 0 0 0 0 0 0 -0.1899 1.3202 2.1754 O 0 0 0 0 0 0 -8.1726 3.2332 5.1625 H 0 0 0 0 0 0 -7.5435 2.1744 3.9016 H 0 0 0 0 0 0 -6.8133 2.1657 5.5076 H 0 0 0 0 0 0 -6.0298 4.5359 5.1622 H 0 0 0 0 0 0 -6.7582 4.5449 3.5599 H 0 0 0 0 0 0 -2.2400 1.7040 3.9046 H 0 0 0 0 0 0 -3.8847 1.4016 3.4761 H 0 0 0 0 0 0 -2.4470 -0.0102 2.1350 H 0 0 0 0 0 0 -3.3486 1.0898 1.1389 H 0 0 0 0 0 0 -0.8192 -0.2990 0.1764 H 0 0 0 0 0 0 0.1945 1.0378 -0.2997 H 0 0 0 0 0 0 -1.3737 0.5378 -2.1005 H 0 0 0 0 0 0 -2.7459 0.6881 -1.0360 H 0 0 0 0 0 0 -0.8048 2.9146 -1.8235 H 0 0 0 0 0 0 -2.4691 2.7731 -2.3306 H 0 0 0 0 0 0 -2.1796 4.4159 -0.5281 H 0 0 0 0 0 0 -3.2705 3.1490 -0.0306 H 0 0 0 0 0 0 -3.2685 5.7788 0.8627 H 0 0 0 0 0 0 -2.8052 8.1988 0.6368 H 0 0 0 0 0 0 0.6691 7.7844 3.1336 H 0 0 0 0 0 0 0.2341 5.3594 3.3589 H 0 0 0 0 0 0 -0.1182 0.3897 2.3224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC02450820 > 9_S_25_14_8_10 > 14_S_9_16_13_15 > 16_S_6_18_14_17 > 17.2045 > 5.16486e-05 > 1 > 9_S_25_14_8_10 > 14_S_9_16_13_15 > 16_S_6_18_14_17 > 9_S_25_14_8_10 > 14_S_9_16_13_15 > 16_S_6_18_14_17 > ZINC02450820-592 $$$$ ZINC02452242 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -6.8758 9.8893 0.0332 C 0 0 0 0 0 0 -6.3910 9.3630 1.2461 C 0 0 0 0 0 0 -5.4647 8.3019 1.2340 C 0 0 0 0 0 0 -5.0178 7.7653 0.0078 C 0 0 0 0 0 0 -5.5105 8.2910 -1.2055 C 0 0 0 0 0 0 -6.4368 9.3521 -1.1923 C 0 0 0 0 0 0 -4.0219 6.6224 -0.0058 C 0 0 0 0 0 0 -4.9091 5.0382 0.0166 S 0 0 0 0 0 0 -3.6011 3.7613 0.0045 C 0 0 0 0 0 0 -3.8443 2.4811 0.0242 N 0 0 0 0 0 0 -2.1084 5.2662 -0.0525 H 0 0 0 0 0 0 -2.7898 1.5503 0.0108 C 0 0 0 0 0 0 -2.9989 0.3387 -0.0028 O 0 0 0 0 0 0 -1.3725 2.0794 0.0077 C 0 0 0 0 0 0 -0.1114 1.3847 0.0213 C 0 0 0 0 0 0 0.9525 2.2711 -0.0295 C 0 0 0 0 0 0 0.4237 3.9383 -0.0734 S 0 0 0 0 0 0 -1.2283 3.4329 -0.0249 C 0 0 0 0 0 0 -2.3139 4.2823 -0.0282 N 0 0 0 0 0 0 2.4199 1.9785 -0.0995 C 0 0 0 0 0 0 2.7494 0.7949 -1.0177 C 0 0 0 0 0 0 2.5387 -0.5755 -0.3522 C 0 0 0 0 0 0 1.3454 -0.6558 0.6177 C 0 0 0 0 0 0 0.0167 -0.1232 0.0567 C 0 0 0 0 0 0 -7.5888 10.7011 0.0429 H 0 0 0 0 0 0 -6.7335 9.7705 2.1864 H 0 0 0 0 0 0 -5.1045 7.8982 2.1694 H 0 0 0 0 0 0 -5.1856 7.8789 -2.1502 H 0 0 0 0 0 0 -6.8144 9.7513 -2.1227 H 0 0 0 0 0 0 -3.3695 6.6939 0.8651 H 0 0 0 0 0 0 -3.4015 6.6872 -0.9003 H 0 0 0 0 0 0 2.8235 1.8177 0.9007 H 0 0 0 0 0 0 2.9344 2.8602 -0.4836 H 0 0 0 0 0 0 3.7915 0.8608 -1.3326 H 0 0 0 0 0 0 2.1595 0.8700 -1.9326 H 0 0 0 0 0 0 3.4402 -0.8455 0.1993 H 0 0 0 0 0 0 2.4319 -1.3317 -1.1311 H 0 0 0 0 0 0 1.5740 -0.1511 1.5573 H 0 0 0 0 0 0 1.2110 -1.7054 0.8824 H 0 0 0 0 0 0 -0.7661 -0.5348 0.6927 H 0 0 0 0 0 0 -0.1611 -0.5393 -0.9355 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 2 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02452242 > 10.1074 > 8.46558e-05 > 1 > ZINC02452242-593 $$$$ ZINC02460518 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -6.1998 -6.0214 -2.4396 C 0 0 0 0 0 0 -4.4615 -6.5054 -2.6315 S 0 0 0 0 0 0 -3.4372 -5.1272 -2.2203 C 0 0 0 0 0 0 -2.0419 -5.3089 -2.1960 C 0 0 0 0 0 0 -1.1900 -4.2337 -1.8769 C 0 0 0 0 0 0 -1.7279 -2.9613 -1.5776 C 0 0 0 0 0 0 -3.1282 -2.7864 -1.6014 C 0 0 0 0 0 0 -3.9814 -3.8612 -1.9217 C 0 0 0 0 0 0 -0.8448 -1.8378 -1.2536 C 0 0 0 0 0 0 -0.9234 -0.8218 -0.3270 C 0 0 0 0 0 0 0.2468 -0.1072 -0.5135 N 0 3 0 0 0 0 0.6671 0.9741 0.2299 C 0 0 0 0 0 0 1.8668 1.5329 -0.1353 C 0 0 0 0 0 0 2.6267 1.0534 -1.1811 N 0 0 0 0 0 0 2.1967 0.0146 -1.8453 C 0 0 0 0 0 0 0.9901 -0.5969 -1.5143 C 0 0 0 0 0 0 0.3263 -1.6606 -1.9822 N 0 0 0 0 0 0 0.6028 -2.2597 -2.7494 H 0 0 0 0 0 0 -1.8621 -0.4798 0.6498 N 0 0 0 0 0 0 -2.5803 0.7809 0.5194 C 0 0 0 0 0 0 -2.9567 1.3783 1.8734 C 0 0 0 0 0 0 -4.1001 2.3505 1.5628 C 0 0 0 0 0 0 -4.7011 1.8955 0.2229 C 0 0 0 0 0 0 -3.9260 0.6401 -0.1884 C 0 0 0 0 0 0 -6.8470 -6.8717 -2.6564 H 0 0 0 0 0 0 -6.3991 -5.6943 -1.4190 H 0 0 0 0 0 0 -6.4561 -5.2168 -3.1289 H 0 0 0 0 0 0 -1.6288 -6.2831 -2.4188 H 0 0 0 0 0 0 -0.1247 -4.4090 -1.8472 H 0 0 0 0 0 0 -3.5607 -1.8224 -1.3839 H 0 0 0 0 0 0 -5.0482 -3.6985 -1.9375 H 0 0 0 0 0 0 0.0442 1.2989 1.0608 H 0 0 0 0 0 0 2.2814 2.3880 0.3955 H 0 0 0 0 0 0 2.7849 -0.3918 -2.6629 H 0 0 0 0 0 0 -2.4799 -1.2346 0.9279 H 0 0 0 0 0 0 -1.9890 1.5134 -0.0327 H 0 0 0 0 0 0 -3.3250 0.5992 2.5435 H 0 0 0 0 0 0 -2.1197 1.8680 2.3717 H 0 0 0 0 0 0 -3.7216 3.3698 1.4729 H 0 0 0 0 0 0 -4.8437 2.3531 2.3614 H 0 0 0 0 0 0 -4.5713 2.6803 -0.5239 H 0 0 0 0 0 0 -5.7715 1.6989 0.3004 H 0 0 0 0 0 0 -3.8308 0.5533 -1.2713 H 0 0 0 0 0 0 -4.4616 -0.2382 0.1758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 1 11 1 M END > ZINC02460518 > 32.2413 > 7.18443e-05 > 1 > ZINC02460518-594 $$$$ ZINC02461867 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.4958 13.8259 5.7708 C 0 0 0 0 0 0 0.1646 12.5647 5.0000 C 0 0 0 0 0 0 -0.7312 12.6136 3.9125 C 0 0 0 0 0 0 -1.0397 11.4380 3.1990 C 0 0 0 0 0 0 -0.4619 10.2019 3.5604 C 0 0 0 0 0 0 0.4320 10.1622 4.6513 C 0 0 0 0 0 0 0.7451 11.3341 5.3693 C 0 0 0 0 0 0 -0.7831 8.9711 2.8175 C 0 0 0 0 0 0 -0.3470 7.6745 3.0103 C 0 0 0 0 0 0 -0.9519 6.9169 2.0183 N 0 0 0 0 0 0 -1.7140 7.7384 1.2977 C 0 0 0 0 0 0 -1.6572 8.9839 1.7223 N 0 0 0 0 0 0 -2.4689 7.2897 0.2750 O 0 0 0 0 0 0 -0.8981 5.5376 1.7259 C 0 0 0 0 0 0 -1.5199 4.6532 2.6209 C 0 0 0 0 0 0 -1.4983 3.2710 2.3780 C 0 0 0 0 0 0 -0.8469 2.7537 1.2372 C 0 0 0 0 0 0 -0.2104 3.6509 0.3424 C 0 0 0 0 0 0 -0.2260 5.0498 0.5753 C 0 0 0 0 0 0 0.4022 5.9584 -0.2566 O 0 0 0 0 0 0 0.8392 5.5297 -1.5359 C 0 0 0 0 0 0 -0.8650 1.3855 1.0662 O 0 0 0 0 0 0 -0.2479 0.8302 -0.0863 C 0 0 0 0 0 0 -2.2772 2.2075 3.4950 Cl 0 0 0 0 0 0 -0.2097 13.9621 6.5909 H 0 0 0 0 0 0 1.5021 13.7760 6.1878 H 0 0 0 0 0 0 0.4440 14.7025 5.1243 H 0 0 0 0 0 0 -1.1873 13.5474 3.6180 H 0 0 0 0 0 0 -1.7251 11.4755 2.3660 H 0 0 0 0 0 0 0.8788 9.2232 4.9360 H 0 0 0 0 0 0 1.4310 11.2804 6.2021 H 0 0 0 0 0 0 0.3263 7.2501 3.7427 H 0 0 0 0 0 0 -2.8785 8.0693 -0.0684 H 0 0 0 0 0 0 -2.0201 5.0518 3.4894 H 0 0 0 0 0 0 0.3021 3.2666 -0.5224 H 0 0 0 0 0 0 1.1801 6.3953 -2.1040 H 0 0 0 0 0 0 1.6781 4.8371 -1.4591 H 0 0 0 0 0 0 0.0313 5.0630 -2.1013 H 0 0 0 0 0 0 -0.3730 -0.2526 -0.0729 H 0 0 0 0 0 0 0.8230 1.0366 -0.1046 H 0 0 0 0 0 0 -0.7058 1.2021 -1.0039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 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 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC02461867 > -17.6608 > 8.61041e-05 > 1 > ZINC02461867-595 $$$$ ZINC02463722 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 -4.4910 1.9596 7.3341 C 0 0 0 0 0 0 -4.0625 3.0341 6.5109 O 0 0 0 0 0 0 -3.5805 2.7380 5.2548 C 0 0 0 0 0 0 -3.1824 3.8244 4.4520 C 0 0 0 0 0 0 -2.6776 3.6172 3.1545 C 0 0 0 0 0 0 -2.5599 2.3103 2.6356 C 0 0 0 0 0 0 -2.9588 1.2173 3.4338 C 0 0 0 0 0 0 -3.4644 1.4264 4.7320 C 0 0 0 0 0 0 -2.0147 2.0790 1.2296 C 0 0 1 0 0 0 -1.9695 0.9959 1.1113 H 0 0 0 0 0 0 -2.9767 2.5868 0.2057 C 0 0 0 0 0 0 -2.9008 3.7862 -0.4492 C 0 0 0 0 0 0 -3.9437 4.0023 -1.3552 N 0 0 0 0 0 0 -4.7733 2.9659 -1.3865 C 0 0 0 0 0 0 -4.3486 1.6431 -0.3188 S 0 0 0 0 0 0 -5.8827 2.8296 -2.1504 O 0 0 0 0 0 0 -1.6389 4.9547 -0.2153 S 0 0 0 0 0 0 -0.2382 3.9624 0.3987 C 0 0 1 0 0 0 0.2645 4.5993 1.1281 H 0 0 0 0 0 0 -0.5489 2.5934 1.0840 C 0 0 2 0 0 0 -0.1275 2.6283 2.0909 H 0 0 0 0 0 0 0.3861 1.6315 0.3038 C 0 0 1 0 0 0 0.6056 0.7093 0.8435 H 0 0 0 0 0 0 -0.1121 1.3931 -1.1367 C 0 0 0 0 0 0 0.1540 2.7468 -1.8175 C 0 0 0 0 0 0 0.7925 3.5802 -0.6873 C 0 0 2 0 0 0 1.3746 4.4292 -1.0482 H 0 0 0 0 0 0 1.6038 2.5151 0.0435 C 0 0 0 0 0 0 -3.6716 1.2734 7.5520 H 0 0 0 0 0 0 -4.8502 2.3555 8.2839 H 0 0 0 0 0 0 -5.3129 1.4088 6.8748 H 0 0 0 0 0 0 -3.2688 4.8297 4.8378 H 0 0 0 0 0 0 -2.3845 4.4701 2.5604 H 0 0 0 0 0 0 -2.8834 0.2084 3.0554 H 0 0 0 0 0 0 -3.7580 0.5619 5.3068 H 0 0 0 0 0 0 -5.9751 3.6363 -2.6327 H 0 0 0 0 0 0 0.4739 0.6088 -1.6182 H 0 0 0 0 0 0 -1.1571 1.0907 -1.1956 H 0 0 0 0 0 0 -0.7488 3.1970 -2.2297 H 0 0 0 0 0 0 0.8549 2.6232 -2.6441 H 0 0 0 0 0 0 2.0815 2.8798 0.9549 H 0 0 0 0 0 0 2.3601 2.0398 -0.5844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 20 1 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 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC02463722 > 9_S_11_6_20_10 > 18_R_17_20_26_19 > 20_R_18_9_22_21 > 22_S_20_28_24_23 > 26_R_18_28_25_27 > 40.9773 > 6.99155e-05 > 1 > 9_S_11_6_20_10 > 18_R_17_20_26_19 > 20_R_18_9_22_21 > 22_S_20_28_24_23 > 26_R_18_28_25_27 > 9_S_11_6_20_10 > 18_R_17_20_26_19 > 20_R_18_9_22_21 > 22_S_20_28_24_23 > 26_R_18_28_25_27 > ZINC02463722-596 $$$$ ZINC02498620 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.7450 -1.0717 -3.1643 C 0 0 0 0 0 0 -3.5236 -0.5418 -1.7628 C 0 0 0 0 0 0 -4.2730 -1.0515 -0.6850 C 0 0 0 0 0 0 -4.0586 -0.5625 0.6170 C 0 0 0 0 0 0 -3.0990 0.4428 0.8582 C 0 0 0 0 0 0 -2.3521 0.9693 -0.2281 C 0 0 0 0 0 0 -2.5677 0.4666 -1.5311 C 0 0 0 0 0 0 -1.3945 2.0126 -0.0542 N 0 0 0 0 0 0 -0.0812 1.6685 0.0905 C 0 0 0 0 0 0 0.3311 0.5181 0.2113 O 0 0 0 0 0 0 0.7990 2.6605 -0.1011 N 0 0 0 0 0 0 0.5147 4.0548 0.1937 C 0 0 1 0 0 0 1.3239 4.6878 -0.1714 H 0 0 0 0 0 0 -0.7950 4.3878 -0.5168 C 0 0 0 0 0 0 -1.8505 3.4205 0.0743 C 0 0 2 0 0 0 -2.0623 3.7447 1.4314 O 0 0 0 0 0 0 -0.9803 4.0650 2.2253 C 0 0 0 0 0 0 0.3119 4.2521 1.6830 C 0 0 0 0 0 0 1.3949 4.5786 2.5237 C 0 0 0 0 0 0 1.1864 4.7333 3.9069 C 0 0 0 0 0 0 -0.1006 4.5587 4.4499 C 0 0 0 0 0 0 -1.1814 4.2261 3.6099 C 0 0 0 0 0 0 2.7353 5.2072 5.1111 Br 0 0 0 0 0 0 -3.2047 3.6512 -0.6322 C 0 0 0 0 0 0 -2.8864 0.9215 2.2832 C 0 0 0 0 0 0 -4.4635 -0.4463 -3.6943 H 0 0 0 0 0 0 -2.8112 -1.0780 -3.7273 H 0 0 0 0 0 0 -4.1283 -2.0922 -3.1403 H 0 0 0 0 0 0 -5.0100 -1.8245 -0.8492 H 0 0 0 0 0 0 -4.6339 -0.9704 1.4351 H 0 0 0 0 0 0 -1.9946 0.8604 -2.3576 H 0 0 0 0 0 0 1.7621 2.3649 -0.1140 H 0 0 0 0 0 0 -1.0998 5.4212 -0.3432 H 0 0 0 0 0 0 -0.7165 4.2382 -1.5950 H 0 0 0 0 0 0 2.3867 4.7086 2.1171 H 0 0 0 0 0 0 -0.2554 4.6789 5.5119 H 0 0 0 0 0 0 -2.1683 4.0903 4.0274 H 0 0 0 0 0 0 -3.1372 3.3805 -1.6862 H 0 0 0 0 0 0 -3.9923 3.0626 -0.1603 H 0 0 0 0 0 0 -3.4858 4.7018 -0.5585 H 0 0 0 0 0 0 -3.4520 1.8354 2.4621 H 0 0 0 0 0 0 -3.2182 0.1716 3.0011 H 0 0 0 0 0 0 -1.8328 1.1174 2.4814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 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 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02498620 > 12_S_11_18_14_13 > 15_S_16_8_14_24 > 15.4335 > 6.36331e-05 > 1 > 12_S_11_18_14_13 > 15_S_16_8_14_24 > 12_S_11_18_14_13 > 15_S_16_8_14_24 > ZINC02498620-597 $$$$ ZINC02499285 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.2686 8.5158 -1.0462 C 0 0 0 0 0 0 3.7794 7.5387 -0.0027 C 0 0 0 0 0 0 3.2239 6.2344 -0.2379 C 0 0 0 0 0 0 2.9249 5.6719 0.9728 C 0 0 0 0 0 0 3.2446 6.5982 1.9378 N 0 0 0 0 0 0 3.1341 6.4957 2.9381 H 0 0 0 0 0 0 3.7653 7.7370 1.3595 C 0 0 0 0 0 0 4.1757 8.8602 2.2119 C 0 0 0 0 0 0 4.6378 9.9095 1.7644 O 0 0 0 0 0 0 3.9912 8.6059 3.5277 O 0 0 0 0 0 0 4.3309 9.5885 4.4938 C 0 0 0 0 0 0 5.7958 9.5061 4.9281 C 0 0 0 0 0 0 5.8305 10.1568 6.3162 C 0 0 0 0 0 0 4.3944 10.0867 6.8627 C 0 0 0 0 0 0 3.5646 9.3634 5.7960 C 0 0 0 0 0 0 2.3506 4.3266 1.2612 C 0 0 0 0 0 0 2.5018 3.4045 0.0322 C 0 0 2 0 0 0 3.5633 3.1562 -0.0240 H 0 0 0 0 0 0 2.1823 4.1326 -1.2969 C 0 0 0 0 0 0 2.9554 5.4487 -1.4736 C 0 0 0 0 0 0 3.2926 5.8203 -2.5960 O 0 0 0 0 0 0 1.7538 2.1153 0.1812 C 0 0 0 0 0 0 2.2801 0.8511 0.2682 C 0 0 0 0 0 0 1.2874 -0.1631 0.4035 C 0 0 0 0 0 0 0.0139 0.3409 0.4176 C 0 0 0 0 0 0 0.0084 2.0749 0.2630 S 0 0 0 0 0 0 3.5148 9.2821 -1.2261 H 0 0 0 0 0 0 5.1843 9.0062 -0.7160 H 0 0 0 0 0 0 4.4847 8.0189 -1.9910 H 0 0 0 0 0 0 4.1094 10.5933 4.1282 H 0 0 0 0 0 0 6.0993 8.4612 5.0091 H 0 0 0 0 0 0 6.4677 9.9904 4.2182 H 0 0 0 0 0 0 6.1456 11.1983 6.2365 H 0 0 0 0 0 0 6.5420 9.6527 6.9716 H 0 0 0 0 0 0 4.0097 11.0963 7.0149 H 0 0 0 0 0 0 4.3456 9.5732 7.8238 H 0 0 0 0 0 0 2.5370 9.7247 5.7437 H 0 0 0 0 0 0 3.5297 8.2974 6.0257 H 0 0 0 0 0 0 1.2957 4.4461 1.5112 H 0 0 0 0 0 0 2.8299 3.8771 2.1318 H 0 0 0 0 0 0 2.4078 3.4830 -2.1422 H 0 0 0 0 0 0 1.1193 4.3645 -1.3505 H 0 0 0 0 0 0 3.3350 0.6185 0.2385 H 0 0 0 0 0 0 1.5403 -1.2109 0.4830 H 0 0 0 0 0 0 -0.9204 -0.1955 0.5057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 M END > ZINC02499285 > 17_R_22_19_16_18 > 37.9755 > 9.44749e-05 > 1 > 17_R_22_19_16_18 > 17_R_22_19_16_18 > ZINC02499285-598 $$$$ ZINC02499290 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.3005 1.0241 -0.2086 C 0 0 0 0 0 0 -0.4734 1.4906 1.0021 C 0 0 0 0 0 0 0.0594 1.7679 2.3073 C 0 0 0 0 0 0 -0.9728 2.1508 3.1192 C 0 0 0 0 0 0 -2.1143 2.1399 2.3520 N 0 0 0 0 0 0 -3.0502 2.3783 2.6527 H 0 0 0 0 0 0 -1.8272 1.7317 1.0659 C 0 0 0 0 0 0 -2.9099 1.6302 0.0790 C 0 0 0 0 0 0 -2.7288 1.2635 -1.0819 O 0 0 0 0 0 0 -4.1110 1.9859 0.5897 O 0 0 0 0 0 0 -5.2699 1.9425 -0.2285 C 0 0 0 0 0 0 -5.4868 3.2388 -1.0119 C 0 0 0 0 0 0 -6.9887 3.2638 -1.3208 C 0 0 0 0 0 0 -7.6578 2.3397 -0.2892 C 0 0 0 0 0 0 -6.5349 1.8283 0.6203 C 0 0 0 0 0 0 -0.9362 2.5270 4.5616 C 0 0 0 0 0 0 0.3745 2.0338 5.2120 C 0 0 1 0 0 0 0.2736 0.9502 5.2979 H 0 0 0 0 0 0 1.6082 2.2572 4.3024 C 0 0 0 0 0 0 1.4295 1.6940 2.8842 C 0 0 0 0 0 0 2.3941 1.2371 2.2739 O 0 0 0 0 0 0 0.5704 2.5705 6.5966 C 0 0 0 0 0 0 0.5885 1.8611 7.7711 C 0 0 0 0 0 0 0.7993 2.6797 8.9190 C 0 0 0 0 0 0 0.9400 4.0056 8.6055 C 0 0 0 0 0 0 0.8179 4.2755 6.8900 S 0 0 0 0 0 0 0.1763 -0.0503 -0.3428 H 0 0 0 0 0 0 1.3643 1.2364 -0.1086 H 0 0 0 0 0 0 -0.0518 1.5260 -1.1098 H 0 0 0 0 0 0 -5.2344 1.0957 -0.9168 H 0 0 0 0 0 0 -5.2302 4.0958 -0.3873 H 0 0 0 0 0 0 -4.8704 3.2895 -1.9105 H 0 0 0 0 0 0 -7.1727 2.8881 -2.3285 H 0 0 0 0 0 0 -7.3845 4.2793 -1.2768 H 0 0 0 0 0 0 -8.1349 1.5025 -0.8011 H 0 0 0 0 0 0 -8.4320 2.8541 0.2815 H 0 0 0 0 0 0 -6.7091 0.8122 0.9758 H 0 0 0 0 0 0 -6.4540 2.4759 1.4946 H 0 0 0 0 0 0 -1.7977 2.1198 5.0923 H 0 0 0 0 0 0 -1.0057 3.6127 4.6383 H 0 0 0 0 0 0 2.4896 1.7975 4.7486 H 0 0 0 0 0 0 1.8182 3.3222 4.2110 H 0 0 0 0 0 0 0.4603 0.7908 7.8475 H 0 0 0 0 0 0 0.8408 2.2714 9.9189 H 0 0 0 0 0 0 1.1106 4.8394 9.2717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 M END > ZINC02499290 > 17_S_22_19_16_18 > 37.952 > 7.9021e-05 > 1 > 17_S_22_19_16_18 > 17_S_22_19_16_18 > ZINC02499290-599 $$$$ ZINC02499539 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.0429 1.9714 0.8466 C 0 0 0 0 0 0 1.1191 3.3769 0.8146 C 0 0 0 0 0 0 -0.0269 4.1462 0.5039 C 0 0 0 0 0 0 -1.2624 3.5044 0.2304 C 0 0 0 0 0 0 -1.3156 2.1011 0.2660 C 0 0 0 0 0 0 -0.1786 1.3236 0.5588 C 0 0 0 0 0 0 -0.2976 -0.1706 0.5974 C 0 0 0 0 0 0 -1.3428 -0.7175 0.9415 O 0 0 0 0 0 0 0.7803 -0.8358 0.1676 N 0 0 0 0 0 0 0.8953 -2.2869 0.0876 C 0 0 0 0 0 0 1.4504 -2.8730 1.4028 C 0 0 0 0 0 0 2.7903 -3.5349 1.0589 C 0 0 0 0 0 0 3.2211 -2.9059 -0.2640 C 0 0 0 0 0 0 1.9048 -2.6746 -1.0032 C 0 0 0 0 0 0 -2.3813 4.1931 -0.0630 N 0 0 0 0 0 0 -2.3370 5.5357 -0.0981 C 0 0 0 0 0 0 -1.1595 6.2751 0.1477 C 0 0 0 0 0 0 0.0159 5.5591 0.4630 C 0 0 0 0 0 0 1.4854 6.4164 0.8018 Cl 0 0 0 0 0 0 -1.1570 7.8016 0.1062 C 0 0 0 0 0 0 -2.4115 8.4098 -0.5393 C 0 0 0 0 0 0 -3.6849 7.7001 -0.0694 C 0 0 0 0 0 0 -3.6545 6.2119 -0.4418 C 0 0 0 0 0 0 1.9218 1.3991 1.1114 H 0 0 0 0 0 0 2.0611 3.8551 1.0387 H 0 0 0 0 0 0 -2.2570 1.6086 0.0696 H 0 0 0 0 0 0 1.5589 -0.2811 -0.1469 H 0 0 0 0 0 0 -0.0805 -2.7194 -0.1472 H 0 0 0 0 0 0 1.5976 -2.0956 2.1543 H 0 0 0 0 0 0 0.7585 -3.5969 1.8360 H 0 0 0 0 0 0 2.6418 -4.6070 0.9205 H 0 0 0 0 0 0 3.5346 -3.4066 1.8458 H 0 0 0 0 0 0 3.9129 -3.5366 -0.8236 H 0 0 0 0 0 0 3.7157 -1.9517 -0.0774 H 0 0 0 0 0 0 1.5880 -3.6106 -1.4665 H 0 0 0 0 0 0 1.9912 -1.9381 -1.8035 H 0 0 0 0 0 0 -1.0677 8.1582 1.1333 H 0 0 0 0 0 0 -0.2743 8.1594 -0.4255 H 0 0 0 0 0 0 -2.4616 9.4783 -0.3254 H 0 0 0 0 0 0 -2.3388 8.3187 -1.6243 H 0 0 0 0 0 0 -3.7654 7.7977 1.0140 H 0 0 0 0 0 0 -4.5711 8.1736 -0.4922 H 0 0 0 0 0 0 -4.4748 5.6889 0.0520 H 0 0 0 0 0 0 -3.8139 6.0976 -1.5144 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 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC02499539 > -23.6144 > 6.16789e-05 > 1 > ZINC02499539-600 $$$$ ZINC02499550 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.2019 -0.6371 0.7281 C 0 0 0 0 0 0 1.2591 -2.0417 0.6522 C 0 0 0 0 0 0 0.0988 -2.7853 0.3369 C 0 0 0 0 0 0 -1.1407 -2.1163 0.0996 C 0 0 0 0 0 0 -1.1685 -0.7142 0.1806 C 0 0 0 0 0 0 -0.0147 0.0361 0.4800 C 0 0 0 0 0 0 -0.1108 1.5301 0.5659 C 0 0 0 0 0 0 -1.1422 2.0807 0.9438 O 0 0 0 0 0 0 0.9679 2.1928 0.1330 N 0 0 0 0 0 0 1.1014 3.6433 0.0856 C 0 0 0 0 0 0 0.5548 4.1920 -1.2481 C 0 0 0 0 0 0 0.7547 5.7124 -1.3549 C 0 0 0 0 0 0 2.2301 6.0980 -1.1640 C 0 0 0 0 0 0 2.7745 5.5571 0.1677 C 0 0 0 0 0 0 2.5795 4.0359 0.2737 C 0 0 0 0 0 0 -2.2837 -2.7753 -0.2020 N 0 0 0 0 0 0 -2.2146 -4.1118 -0.2709 C 0 0 0 0 0 0 -1.0684 -4.8534 -0.0593 C 0 0 0 0 0 0 0.1318 -4.2000 0.2550 C 0 0 0 0 0 0 1.5753 -5.1170 0.5251 Cl 0 0 0 0 0 0 -1.3226 -6.3292 -0.2070 C 0 0 0 0 0 0 -2.7800 -6.3974 -0.7295 C 0 0 0 0 0 0 -3.3967 -4.9825 -0.5888 C 0 0 0 0 0 0 2.0926 -0.0853 0.9966 H 0 0 0 0 0 0 2.1962 -2.5424 0.8464 H 0 0 0 0 0 0 -2.1043 -0.2006 0.0139 H 0 0 0 0 0 0 1.7271 1.6334 -0.2188 H 0 0 0 0 0 0 0.5263 4.0810 0.9054 H 0 0 0 0 0 0 1.0523 3.7023 -2.0863 H 0 0 0 0 0 0 -0.5072 3.9581 -1.3405 H 0 0 0 0 0 0 0.1446 6.2128 -0.6013 H 0 0 0 0 0 0 0.3984 6.0669 -2.3228 H 0 0 0 0 0 0 2.3381 7.1830 -1.1974 H 0 0 0 0 0 0 2.8228 5.7047 -1.9913 H 0 0 0 0 0 0 2.2651 6.0493 0.9976 H 0 0 0 0 0 0 3.8320 5.8051 0.2657 H 0 0 0 0 0 0 2.9380 3.6903 1.2444 H 0 0 0 0 0 0 3.1967 3.5436 -0.4793 H 0 0 0 0 0 0 -0.6142 -6.7886 -0.8977 H 0 0 0 0 0 0 -1.2240 -6.8129 0.7658 H 0 0 0 0 0 0 -2.7535 -6.6556 -1.7888 H 0 0 0 0 0 0 -3.3713 -7.1654 -0.2302 H 0 0 0 0 0 0 -4.1087 -4.9364 0.2356 H 0 0 0 0 0 0 -3.8958 -4.6540 -1.5009 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 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC02499550 > -24.4179 > 9.90825e-05 > 1 > ZINC02499550-601 $$$$ ZINC02521891 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.3458 1.1298 -0.2338 C 0 0 0 0 0 0 -0.8950 1.5436 1.1163 C 0 0 0 0 0 0 -2.2745 1.7756 1.2789 C 0 0 0 0 0 0 -2.7803 2.1581 2.5353 C 0 0 0 0 0 0 -1.9035 2.3070 3.6301 C 0 0 0 0 0 0 -2.3961 2.6914 4.8901 C 0 0 0 0 0 0 -1.5019 2.8444 5.9680 C 0 0 0 0 0 0 -0.1270 2.5792 5.7265 C 0 0 0 0 0 0 0.3394 2.2049 4.5169 N 0 0 0 0 0 0 -0.5128 2.0761 3.4850 C 0 0 0 0 0 0 -0.0292 1.6930 2.2187 C 0 0 0 0 0 0 1.0593 2.6357 6.9844 Cl 0 0 0 0 0 0 -2.0626 3.2567 7.2635 C 0 0 0 0 0 0 -1.4639 4.0773 8.0472 N 0 0 0 0 0 0 -2.0737 4.3758 9.2180 N 0 0 0 0 0 0 -1.5949 5.2563 10.1099 C 0 0 0 0 0 0 -0.5640 5.9043 9.9371 O 0 0 0 0 0 0 -2.4108 5.4407 11.3981 C 0 0 0 0 0 0 -2.9107 6.8955 11.5303 C 0 0 0 0 0 0 -3.7099 7.1021 12.8287 C 0 0 0 0 0 0 -2.8823 6.6988 14.0595 C 0 0 0 0 0 0 -2.3716 5.2541 13.9394 C 0 0 0 0 0 0 -1.5764 5.0526 12.6378 C 0 0 0 0 0 0 -0.3470 0.0433 -0.3244 H 0 0 0 0 0 0 0.6772 1.4841 -0.3645 H 0 0 0 0 0 0 -0.9483 1.5425 -1.0436 H 0 0 0 0 0 0 -2.9489 1.6616 0.4402 H 0 0 0 0 0 0 -3.8395 2.3363 2.6491 H 0 0 0 0 0 0 -3.4512 2.8799 5.0213 H 0 0 0 0 0 0 1.0298 1.5152 2.1098 H 0 0 0 0 0 0 -3.0423 2.8594 7.5341 H 0 0 0 0 0 0 -2.9305 3.8844 9.4145 H 0 0 0 0 0 0 -3.2808 4.7844 11.3551 H 0 0 0 0 0 0 -2.0609 7.5810 11.5153 H 0 0 0 0 0 0 -3.5279 7.1603 10.6707 H 0 0 0 0 0 0 -4.6277 6.5138 12.7943 H 0 0 0 0 0 0 -4.0159 8.1456 12.9136 H 0 0 0 0 0 0 -3.4804 6.8096 14.9648 H 0 0 0 0 0 0 -2.0343 7.3771 14.1666 H 0 0 0 0 0 0 -3.2147 4.5626 13.9670 H 0 0 0 0 0 0 -1.7449 5.0098 14.7981 H 0 0 0 0 0 0 -1.2504 4.0143 12.5612 H 0 0 0 0 0 0 -0.6654 5.6535 12.6731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 11 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 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 11 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC02521891 > -1.87181 > 6.87227e-05 > 1 > ZINC02521891-602 $$$$ ZINC02532388 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.2798 -7.8621 -3.7702 C 0 0 0 0 0 0 -0.6806 -7.4334 -2.4545 C 0 0 0 0 0 0 -0.3258 -8.2862 -1.3687 C 0 0 0 0 0 0 0.1773 -7.4859 -0.3857 C 0 0 0 0 0 0 0.1628 -6.1872 -0.7813 O 0 0 0 0 0 0 -0.3626 -6.1592 -2.0461 C 0 0 0 0 0 0 -0.4941 -4.8470 -2.7241 C 0 0 0 0 0 0 -0.9574 -4.7833 -3.8619 O 0 0 0 0 0 0 -0.0605 -3.8211 -1.9623 N 0 0 0 0 0 0 -0.0084 -2.4761 -2.1723 C 0 0 0 0 0 0 -0.4916 -1.6211 -3.5327 S 0 0 0 0 0 0 0.5507 -1.9153 -1.0628 N 0 0 0 0 0 0 0.7284 -0.5407 -0.7479 C 0 0 0 0 0 0 -0.3406 0.3802 -0.7712 C 0 0 0 0 0 0 -0.1305 1.7195 -0.3930 C 0 0 0 0 0 0 1.1415 2.1679 0.0339 C 0 0 0 0 0 0 2.2007 1.2282 0.0773 C 0 0 0 0 0 0 1.9934 -0.1125 -0.3013 C 0 0 0 0 0 0 1.3299 3.6432 0.4313 C 0 0 0 0 0 0 0.3936 3.9840 1.6074 C 0 0 0 0 0 0 2.7739 3.9686 0.8710 C 0 0 0 0 0 0 0.9916 4.5466 -0.7709 C 0 0 0 0 0 0 -0.6286 -7.5744 -4.5964 H 0 0 0 0 0 0 -1.4194 -8.9427 -3.8026 H 0 0 0 0 0 0 -2.2493 -7.3855 -3.9197 H 0 0 0 0 0 0 -0.4277 -9.3610 -1.3141 H 0 0 0 0 0 0 0.5691 -7.6709 0.6048 H 0 0 0 0 0 0 0.2612 -4.1605 -1.0726 H 0 0 0 0 0 0 0.9797 -2.5388 -0.4001 H 0 0 0 0 0 0 -1.3262 0.0688 -1.0864 H 0 0 0 0 0 0 -0.9643 2.4037 -0.4372 H 0 0 0 0 0 0 3.1915 1.5098 0.3969 H 0 0 0 0 0 0 2.8214 -0.8046 -0.2585 H 0 0 0 0 0 0 0.5962 3.3456 2.4681 H 0 0 0 0 0 0 0.5182 5.0183 1.9296 H 0 0 0 0 0 0 -0.6570 3.8559 1.3474 H 0 0 0 0 0 0 3.4909 3.7782 0.0713 H 0 0 0 0 0 0 2.8769 5.0192 1.1447 H 0 0 0 0 0 0 3.0722 3.3835 1.7418 H 0 0 0 0 0 0 -0.0432 4.4326 -1.0936 H 0 0 0 0 0 0 1.1371 5.6007 -0.5325 H 0 0 0 0 0 0 1.6256 4.3134 -1.6273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 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 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 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 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC02532388 > 17.4089 > 5.15437e-05 > 1 > ZINC02532388-603 $$$$ ZINC02533351 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.2823 -7.4001 0.8478 C 0 0 0 0 0 0 0.9714 -7.7253 0.4472 C 0 0 0 0 0 0 0.1026 -6.7143 -0.0088 C 0 0 0 0 0 0 0.5372 -5.3756 -0.0573 C 0 0 0 0 0 0 1.8578 -5.0545 0.3253 C 0 0 0 0 0 0 2.7265 -6.0646 0.7860 C 0 0 0 0 0 0 2.2802 -3.6592 0.2447 C 0 0 0 0 0 0 1.3870 -2.6768 0.0394 C 0 0 0 0 0 0 -0.0868 -3.0630 -0.0950 C 0 0 0 0 0 0 -0.3177 -4.4068 -0.5293 O 0 0 0 0 0 0 1.8877 -1.3181 -0.1425 C 0 0 0 0 0 0 1.2035 -0.1559 -0.0384 C 0 0 0 0 0 0 1.8142 1.1450 -0.2729 C 0 0 0 0 0 0 2.9930 1.2844 -0.6042 O 0 0 0 0 0 0 0.9478 2.1773 -0.0870 N 0 0 0 0 0 0 -0.3220 1.8374 0.2914 C 0 0 0 0 0 0 -1.6576 2.7867 0.6169 S 0 0 0 0 0 0 -0.4576 0.1157 0.4274 S 0 0 0 0 0 0 1.4148 3.5840 -0.2965 C 0 0 0 0 0 0 1.4429 4.4518 0.9857 C 0 0 0 0 0 0 2.1114 5.8089 0.7083 C 0 0 0 0 0 0 1.4290 6.5386 -0.4620 C 0 0 0 0 0 0 1.4180 5.6754 -1.7357 C 0 0 0 0 0 0 0.7423 4.3170 -1.4835 C 0 0 0 0 0 0 2.9484 -8.1754 1.1980 H 0 0 0 0 0 0 0.6315 -8.7500 0.4875 H 0 0 0 0 0 0 -0.9011 -6.9629 -0.3206 H 0 0 0 0 0 0 3.7340 -5.8202 1.0894 H 0 0 0 0 0 0 3.3386 -3.4525 0.3120 H 0 0 0 0 0 0 -0.5840 -2.9128 0.8639 H 0 0 0 0 0 0 -0.5709 -2.4122 -0.8223 H 0 0 0 0 0 0 2.9283 -1.2343 -0.4298 H 0 0 0 0 0 0 2.4641 3.5538 -0.5932 H 0 0 0 0 0 0 0.4415 4.6380 1.3698 H 0 0 0 0 0 0 1.9869 3.9351 1.7775 H 0 0 0 0 0 0 3.1679 5.6600 0.4807 H 0 0 0 0 0 0 2.0759 6.4297 1.6043 H 0 0 0 0 0 0 1.9394 7.4824 -0.6584 H 0 0 0 0 0 0 0.4052 6.7955 -0.1856 H 0 0 0 0 0 0 2.4410 5.5200 -2.0815 H 0 0 0 0 0 0 0.9008 6.2034 -2.5377 H 0 0 0 0 0 0 0.8054 3.7077 -2.3860 H 0 0 0 0 0 0 -0.3167 4.4924 -1.3027 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 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC02533351 > 35.0675 > 5.82556e-05 > 1 > ZINC02533351-604 $$$$ ZINC02575796 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.0150 3.3672 2.0647 C 0 0 0 0 0 0 -3.0873 2.8899 0.9951 C 0 0 0 0 0 0 -1.8762 2.2590 1.1527 C 0 0 0 0 0 0 -1.2434 1.9387 -0.1093 C 0 0 0 0 0 0 -2.0306 2.3091 -1.1852 C 0 0 0 0 0 0 -3.5024 3.0840 -0.6796 S 0 0 0 0 0 0 -1.8191 2.1718 -2.5539 N 0 0 0 0 0 0 0.0718 1.2947 -0.2766 C 0 0 0 0 0 0 0.3897 0.5820 -1.2336 O 0 0 0 0 0 0 0.9435 1.5821 0.7082 O 0 0 0 0 0 0 2.2435 1.0213 0.6849 C 0 0 0 0 0 0 -1.2964 1.9216 2.4555 C 0 0 0 0 0 0 -1.2405 0.5792 2.8829 C 0 0 0 0 0 0 -0.6788 0.2557 4.1328 C 0 0 0 0 0 0 -0.1710 1.2721 4.9714 C 0 0 0 0 0 0 -0.2358 2.6159 4.5445 C 0 0 0 0 0 0 -0.7974 2.9384 3.2940 C 0 0 0 0 0 0 0.4413 0.9302 6.3233 C 0 0 0 0 0 0 1.6967 0.0465 6.1797 C 0 0 0 0 0 0 2.3205 -0.2702 7.5494 C 0 0 0 0 0 0 1.2947 -0.9203 8.4920 C 0 0 0 0 0 0 0.0422 -0.0414 8.6411 C 0 0 0 0 0 0 -0.5829 0.2753 7.2720 C 0 0 0 0 0 0 -3.6177 4.2587 2.5500 H 0 0 0 0 0 0 -4.9956 3.6140 1.6574 H 0 0 0 0 0 0 -4.1538 2.6016 2.8286 H 0 0 0 0 0 0 -1.0589 1.6069 -2.9134 H 0 0 0 0 0 0 -2.5160 2.4160 -3.2430 H 0 0 0 0 0 0 2.7863 1.3350 -0.2077 H 0 0 0 0 0 0 2.8040 1.3503 1.5597 H 0 0 0 0 0 0 2.1961 -0.0683 0.7002 H 0 0 0 0 0 0 -1.6279 -0.2049 2.2486 H 0 0 0 0 0 0 -0.6404 -0.7777 4.4444 H 0 0 0 0 0 0 0.1461 3.4079 5.1720 H 0 0 0 0 0 0 -0.8402 3.9688 2.9721 H 0 0 0 0 0 0 0.7562 1.8677 6.7846 H 0 0 0 0 0 0 1.4444 -0.8869 5.6755 H 0 0 0 0 0 0 2.4314 0.5479 5.5484 H 0 0 0 0 0 0 2.7010 0.6479 7.9993 H 0 0 0 0 0 0 3.1799 -0.9296 7.4228 H 0 0 0 0 0 0 1.7456 -1.0949 9.4698 H 0 0 0 0 0 0 1.0108 -1.9001 8.1052 H 0 0 0 0 0 0 0.3051 0.8884 9.1472 H 0 0 0 0 0 0 -0.6897 -0.5410 9.2768 H 0 0 0 0 0 0 -1.4404 0.9365 7.4036 H 0 0 0 0 0 0 -0.9694 -0.6447 6.8324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 M END > ZINC02575796 > 36.9369 > 8.11696e-05 > 1 > ZINC02575796-605 $$$$ ZINC02601635 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.9178 9.1025 0.5954 C 0 0 0 0 0 0 4.6132 8.0473 -0.4783 C 0 0 0 0 0 0 5.6962 6.9595 -0.5305 C 0 0 0 0 0 0 3.2277 7.4447 -0.2913 C 0 0 0 0 0 0 2.2472 7.6011 -1.2940 C 0 0 0 0 0 0 0.9652 7.0421 -1.1299 C 0 0 0 0 0 0 0.6489 6.3197 0.0386 C 0 0 0 0 0 0 1.6295 6.1591 1.0408 C 0 0 0 0 0 0 2.9106 6.7192 0.8774 C 0 0 0 0 0 0 -0.7381 5.7166 0.2153 C 0 0 1 0 0 0 -1.3711 6.0676 -0.6009 H 0 0 0 0 0 0 -0.7323 4.1832 0.1431 C 0 0 0 0 0 0 -1.0734 3.4272 1.2216 C 0 0 0 0 0 0 -1.0493 1.9047 1.2052 C 0 0 0 0 0 0 -0.0828 1.3293 0.1433 C 0 0 0 0 0 0 -0.3684 2.0078 -1.2180 C 0 0 0 0 0 0 -0.4001 3.5398 -1.1536 C 0 0 0 0 0 0 -0.2073 4.1687 -2.1947 O 0 0 0 0 0 0 -0.3221 -0.1861 0.0074 C 0 0 0 0 0 0 1.3855 1.5489 0.5759 C 0 0 0 0 0 0 -1.4520 4.0305 2.4330 N 0 0 0 0 0 0 -1.5767 5.3140 2.4962 C 0 0 0 0 0 0 -1.3486 6.1944 1.4554 N 0 0 0 0 0 0 -2.0738 6.1007 4.0405 S 0 0 0 0 0 0 4.1647 9.8911 0.5898 H 0 0 0 0 0 0 4.9355 8.6683 1.5951 H 0 0 0 0 0 0 5.8865 9.5716 0.4217 H 0 0 0 0 0 0 4.6251 8.5580 -1.4425 H 0 0 0 0 0 0 5.4890 6.2436 -1.3267 H 0 0 0 0 0 0 6.6785 7.3911 -0.7235 H 0 0 0 0 0 0 5.7568 6.4044 0.4057 H 0 0 0 0 0 0 2.4738 8.1446 -2.1996 H 0 0 0 0 0 0 0.2301 7.1566 -1.9137 H 0 0 0 0 0 0 1.4011 5.5999 1.9371 H 0 0 0 0 0 0 3.6509 6.5854 1.6523 H 0 0 0 0 0 0 -2.0690 1.5688 1.0109 H 0 0 0 0 0 0 -0.7900 1.5340 2.1984 H 0 0 0 0 0 0 0.3738 1.7049 -1.9569 H 0 0 0 0 0 0 -1.3365 1.6837 -1.5996 H 0 0 0 0 0 0 -0.1470 -0.7034 0.9517 H 0 0 0 0 0 0 -1.3461 -0.4051 -0.2981 H 0 0 0 0 0 0 0.3412 -0.6292 -0.7366 H 0 0 0 0 0 0 2.0809 1.1528 -0.1651 H 0 0 0 0 0 0 1.6285 2.6032 0.7137 H 0 0 0 0 0 0 1.5985 1.0481 1.5212 H 0 0 0 0 0 0 -1.3559 7.1957 1.5783 H 0 0 0 0 0 0 -2.1857 4.9729 4.7489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 23 1 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 21 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC02601635 > 10_S_23_12_7_11 > 8.44994 > 7.64663e-05 > 1 > 10_S_23_12_7_11 > 10_S_23_12_7_11 > ZINC02601635-606 $$$$ ZINC02610060 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 1.2752 1.3246 -0.5540 C 0 0 0 0 0 0 1.9734 0.5726 0.4332 C 0 0 0 0 0 0 1.0291 0.2690 1.3672 C 0 0 0 0 0 0 -0.1946 0.7624 1.0532 O 0 0 0 0 0 0 -0.0288 1.4139 -0.1386 C 0 0 0 0 0 0 -1.1863 2.0748 -0.7667 C 0 0 0 0 0 0 -1.0721 2.6751 -1.8329 O 0 0 0 0 0 0 -2.3397 1.9685 -0.0966 N 0 0 0 0 0 0 -3.6132 2.5624 -0.4921 C 0 0 0 0 0 0 -4.3627 2.9888 0.7878 C 0 0 0 0 0 0 -3.6474 4.1230 1.5509 C 0 0 0 0 0 0 -4.5851 5.0561 2.3420 C 0 0 0 0 0 0 -5.4454 5.9656 1.4385 C 0 0 0 0 0 0 -6.9221 5.5364 1.3400 C 0 0 0 0 0 0 -7.6285 6.0098 0.0513 C 0 0 0 0 0 0 -7.8852 4.8749 -0.9596 C 0 0 0 0 0 0 -6.6238 4.3440 -1.6702 C 0 0 0 0 0 0 -6.6662 2.8183 -1.8796 C 0 0 0 0 0 0 -5.3548 2.2178 -2.4211 C 0 0 0 0 0 0 -4.4122 1.5757 -1.3764 C 0 0 0 0 0 0 1.3691 -0.7950 3.0481 Br 0 0 0 0 0 0 1.6655 1.7560 -1.4649 H 0 0 0 0 0 0 3.0163 0.2928 0.4593 H 0 0 0 0 0 0 -2.3045 1.4542 0.7702 H 0 0 0 0 0 0 -3.4097 3.4559 -1.0872 H 0 0 0 0 0 0 -5.3667 3.2981 0.5262 H 0 0 0 0 0 0 -4.5076 2.1352 1.4511 H 0 0 0 0 0 0 -3.0665 4.7315 0.8560 H 0 0 0 0 0 0 -2.9143 3.6837 2.2285 H 0 0 0 0 0 0 -3.9606 5.6962 2.9670 H 0 0 0 0 0 0 -5.2042 4.4872 3.0371 H 0 0 0 0 0 0 -4.9925 6.0305 0.4495 H 0 0 0 0 0 0 -5.4159 6.9860 1.8234 H 0 0 0 0 0 0 -7.4486 5.9392 2.2064 H 0 0 0 0 0 0 -7.0220 4.4557 1.4360 H 0 0 0 0 0 0 -7.0880 6.8322 -0.4195 H 0 0 0 0 0 0 -8.5975 6.4248 0.3322 H 0 0 0 0 0 0 -8.5902 5.2196 -1.7174 H 0 0 0 0 0 0 -8.4004 4.0647 -0.4418 H 0 0 0 0 0 0 -5.7294 4.6169 -1.1186 H 0 0 0 0 0 0 -6.5140 4.8455 -2.6326 H 0 0 0 0 0 0 -7.4694 2.6020 -2.5856 H 0 0 0 0 0 0 -6.9459 2.3081 -0.9571 H 0 0 0 0 0 0 -4.8143 2.9500 -3.0231 H 0 0 0 0 0 0 -5.6293 1.4276 -3.1214 H 0 0 0 0 0 0 -3.7017 0.9756 -1.9475 H 0 0 0 0 0 0 -4.9563 0.8604 -0.7584 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 21 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 M END > ZINC02610060 > 12.7538 > 0.000152895 > 1 > ZINC02610060-607 $$$$ ZINC02621443 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.4349 1.4035 0.5306 C 0 0 0 0 0 0 -1.0121 1.8502 0.4236 C 0 0 0 0 0 0 0.1473 1.1386 0.5384 C 0 0 0 0 0 0 1.2435 2.0323 0.3697 C 0 0 0 0 0 0 0.7222 3.2855 0.1525 C 0 0 0 0 0 0 -0.6645 3.1730 0.1903 N 0 0 0 0 0 0 -1.5800 4.2339 0.0284 C 0 0 0 0 0 0 -1.7927 5.1439 1.0835 C 0 0 0 0 0 0 -2.7068 6.2041 0.9221 C 0 0 0 0 0 0 -3.4053 6.3530 -0.2918 C 0 0 0 0 0 0 -3.1913 5.4441 -1.3461 C 0 0 0 0 0 0 -2.2776 4.3830 -1.1874 C 0 0 0 0 0 0 -4.2832 7.3708 -0.4456 F 0 0 0 0 0 0 1.3970 4.6059 -0.0892 C 0 0 0 0 0 0 2.6956 1.7429 0.4339 C 0 0 0 0 0 0 3.5246 2.5850 0.7749 O 0 0 0 0 0 0 3.0421 0.5101 0.0470 N 0 0 0 0 0 0 4.3995 -0.0227 0.0007 C 0 0 0 0 0 0 5.0174 0.2510 -1.3882 C 0 0 0 0 0 0 6.5381 0.0262 -1.4282 C 0 0 0 0 0 0 6.9899 -1.4114 -1.7402 C 0 0 0 0 0 0 6.1902 -2.5424 -1.0702 C 0 0 0 0 0 0 5.7015 -2.2453 0.3569 C 0 0 0 0 0 0 4.3480 -1.5141 0.3834 C 0 0 0 0 0 0 -2.9711 1.9845 1.2814 H 0 0 0 0 0 0 -2.9520 1.5182 -0.4220 H 0 0 0 0 0 0 -2.4931 0.3538 0.8184 H 0 0 0 0 0 0 0.2044 0.0792 0.7401 H 0 0 0 0 0 0 -1.2534 5.0249 2.0121 H 0 0 0 0 0 0 -2.8745 6.9049 1.7263 H 0 0 0 0 0 0 -3.7287 5.5652 -2.2747 H 0 0 0 0 0 0 -2.1074 3.6848 -1.9938 H 0 0 0 0 0 0 2.3306 4.4763 -0.6365 H 0 0 0 0 0 0 0.7780 5.2831 -0.6771 H 0 0 0 0 0 0 1.6324 5.0941 0.8565 H 0 0 0 0 0 0 2.2864 -0.0854 -0.2486 H 0 0 0 0 0 0 4.9967 0.4945 0.7554 H 0 0 0 0 0 0 4.5181 -0.3268 -2.1668 H 0 0 0 0 0 0 4.8412 1.2991 -1.6367 H 0 0 0 0 0 0 6.9778 0.3546 -0.4854 H 0 0 0 0 0 0 6.9707 0.6830 -2.1839 H 0 0 0 0 0 0 8.0400 -1.5024 -1.4587 H 0 0 0 0 0 0 6.9658 -1.5694 -2.8194 H 0 0 0 0 0 0 6.8198 -3.4332 -1.0528 H 0 0 0 0 0 0 5.3390 -2.8093 -1.6980 H 0 0 0 0 0 0 6.4557 -1.7027 0.9285 H 0 0 0 0 0 0 5.5705 -3.1982 0.8711 H 0 0 0 0 0 0 3.9442 -1.5910 1.3943 H 0 0 0 0 0 0 3.6403 -2.0429 -0.2565 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 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 M END > ZINC02621443 > 7.59119 > 9.37599e-05 > 1 > ZINC02621443-608 $$$$ ZINC02627803 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.0030 2.8573 1.3450 C 0 0 0 0 0 0 -4.1818 3.9701 1.9421 C 0 0 0 0 0 0 -3.0685 4.6006 1.2818 C 0 0 0 0 0 0 -2.5168 5.6239 2.0294 C 0 0 0 0 0 0 -3.3104 5.7933 3.5665 S 0 0 0 0 0 0 -4.4086 4.4955 3.1945 C 0 0 0 0 0 0 -5.3915 4.1230 4.2058 C 0 0 0 0 0 0 -6.2471 5.0950 4.7677 C 0 0 0 0 0 0 -7.1983 4.7363 5.7431 C 0 0 0 0 0 0 -7.3016 3.3978 6.1670 C 0 0 0 0 0 0 -6.4522 2.4209 5.6140 C 0 0 0 0 0 0 -5.5026 2.7840 4.6388 C 0 0 0 0 0 0 -1.4716 6.4971 1.7414 N 0 0 0 0 0 0 -2.5973 4.2057 -0.0880 C 0 0 0 0 0 0 -3.3641 4.2849 -1.0504 O 0 0 0 0 0 0 -1.3151 3.7706 -0.2180 N 0 0 0 0 0 0 -0.7212 3.5176 -1.5428 C 0 0 0 0 0 0 -0.3366 2.0363 -1.7029 C 0 0 0 0 0 0 0.5964 1.5829 -0.5730 C 0 0 0 0 0 0 -0.0147 1.9101 0.7954 C 0 0 0 0 0 0 -0.4219 3.3920 0.8951 C 0 0 0 0 0 0 -4.4584 1.9134 1.3608 H 0 0 0 0 0 0 -5.9421 2.7067 1.8767 H 0 0 0 0 0 0 -5.2710 3.0677 0.3094 H 0 0 0 0 0 0 -6.1768 6.1233 4.4443 H 0 0 0 0 0 0 -7.8485 5.4892 6.1642 H 0 0 0 0 0 0 -8.0306 3.1215 6.9154 H 0 0 0 0 0 0 -6.5267 1.3931 5.9384 H 0 0 0 0 0 0 -4.8498 2.0310 4.2224 H 0 0 0 0 0 0 -1.1033 6.6349 0.8110 H 0 0 0 0 0 0 -1.2561 7.2552 2.3746 H 0 0 0 0 0 0 0.1667 4.1427 -1.6437 H 0 0 0 0 0 0 -1.3773 3.8115 -2.3640 H 0 0 0 0 0 0 0.1425 1.8769 -2.6696 H 0 0 0 0 0 0 -1.2403 1.4248 -1.7029 H 0 0 0 0 0 0 0.7953 0.5135 -0.6529 H 0 0 0 0 0 0 1.5596 2.0856 -0.6717 H 0 0 0 0 0 0 -0.8915 1.2825 0.9623 H 0 0 0 0 0 0 0.6933 1.6641 1.5878 H 0 0 0 0 0 0 0.4636 4.0275 0.8558 H 0 0 0 0 0 0 -0.8542 3.5545 1.8812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 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 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC02627803 > 56.4971 > 8.10697e-05 > 1 > ZINC02627803-609 $$$$ ZINC02644547 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.5484 1.4688 0.1094 C 0 0 0 0 0 0 -0.1055 1.0090 0.0839 C 0 0 0 0 0 0 0.8696 1.7024 0.8254 C 0 0 0 0 0 0 2.2157 1.2830 0.8115 C 0 0 0 0 0 0 2.5923 0.1633 0.0232 C 0 0 0 0 0 0 1.6062 -0.5490 -0.7028 C 0 0 0 0 0 0 0.2642 -0.1191 -0.6722 C 0 0 0 0 0 0 1.9741 -1.7659 -1.5351 C 0 0 0 0 0 0 3.9248 -0.3168 -0.0048 N 0 0 0 0 0 0 4.9949 0.3055 -0.5178 C 0 0 0 0 0 0 4.9924 1.4668 -0.9237 O 0 0 0 0 0 0 6.2282 -0.5171 -0.5493 C 0 0 0 0 0 0 7.5232 -0.2229 -0.9371 C 0 0 0 0 0 0 8.2840 -1.4248 -0.7468 C 0 0 0 0 0 0 9.6241 -1.8368 -0.9299 C 0 0 0 0 0 0 10.0247 -3.1541 -0.6217 C 0 0 0 0 0 0 9.0937 -4.0893 -0.1232 C 0 0 0 0 0 0 7.7510 -3.7075 0.0693 C 0 0 0 0 0 0 7.3787 -2.3907 -0.2454 C 0 0 0 0 0 0 6.1293 -1.8281 -0.1299 O 0 0 0 0 0 0 11.9461 -3.7045 -0.8963 Br 0 0 0 0 0 0 8.0332 1.0908 -1.4544 C 0 0 0 0 0 0 3.2188 2.0443 1.6627 C 0 0 0 0 0 0 -2.0816 0.9890 0.9303 H 0 0 0 0 0 0 -1.6097 2.5491 0.2436 H 0 0 0 0 0 0 -2.0541 1.2180 -0.8234 H 0 0 0 0 0 0 0.5811 2.5605 1.4151 H 0 0 0 0 0 0 -0.4877 -0.6543 -1.2337 H 0 0 0 0 0 0 2.7340 -1.5053 -2.2727 H 0 0 0 0 0 0 2.3633 -2.5607 -0.8990 H 0 0 0 0 0 0 1.1101 -2.1579 -2.0720 H 0 0 0 0 0 0 4.0747 -1.2931 0.1956 H 0 0 0 0 0 0 10.3512 -1.1368 -1.3100 H 0 0 0 0 0 0 9.4182 -5.0943 0.1079 H 0 0 0 0 0 0 7.0214 -4.4055 0.4497 H 0 0 0 0 0 0 7.8760 1.8885 -0.7275 H 0 0 0 0 0 0 9.0998 1.0533 -1.6754 H 0 0 0 0 0 0 7.5176 1.3800 -2.3709 H 0 0 0 0 0 0 3.7710 2.7555 1.0483 H 0 0 0 0 0 0 2.7194 2.6019 2.4550 H 0 0 0 0 0 0 3.9298 1.3678 2.1363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 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 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC02644547 > 2.64182 > 0.000133133 > 1 > ZINC02644547-610 $$$$ ZINC02656867 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.0394 3.0318 -1.4449 C 0 0 0 0 0 0 2.1082 4.0187 -0.7602 C 0 0 0 0 0 0 2.4334 5.3919 -0.7774 C 0 0 0 0 0 0 1.5917 6.3303 -0.1527 C 0 0 0 0 0 0 0.4220 5.9009 0.4970 C 0 0 0 0 0 0 0.0899 4.5338 0.5186 C 0 0 0 0 0 0 0.9233 3.5795 -0.1169 C 0 0 0 0 0 0 0.6490 2.1823 -0.1079 N 0 0 0 0 0 0 -0.5046 1.5316 0.1253 C 0 0 0 0 0 0 -1.5849 2.0842 0.3205 O 0 0 0 0 0 0 -0.4481 0.0552 0.0576 C 0 0 0 0 0 0 -1.4663 -0.8566 -0.0532 C 0 0 0 0 0 0 -1.0162 -2.2114 -0.0706 C 0 0 0 0 0 0 0.3472 -2.3101 0.0316 C 0 0 0 0 0 0 1.1050 -0.7473 0.1715 S 0 0 0 0 0 0 1.1172 -3.5869 0.0424 C 0 0 0 0 0 0 0.2058 -4.7885 0.3487 C 0 0 0 0 0 0 -1.1215 -4.7286 -0.4428 C 0 0 2 0 0 0 -0.8548 -4.7255 -1.5011 H 0 0 0 0 0 0 -1.9045 -3.4206 -0.1646 C 0 0 0 0 0 0 -1.9872 -5.9705 -0.1829 C 0 0 0 0 0 0 -0.3798 6.8052 1.1070 F 0 0 0 0 0 0 2.5035 2.4679 -2.2093 H 0 0 0 0 0 0 3.8714 3.5413 -1.9318 H 0 0 0 0 0 0 3.4555 2.3321 -0.7195 H 0 0 0 0 0 0 3.3311 5.7364 -1.2698 H 0 0 0 0 0 0 1.8406 7.3811 -0.1652 H 0 0 0 0 0 0 -0.8094 4.2433 1.0396 H 0 0 0 0 0 0 1.4225 1.5852 -0.3482 H 0 0 0 0 0 0 -2.5107 -0.5865 -0.1167 H 0 0 0 0 0 0 1.5852 -3.7244 -0.9329 H 0 0 0 0 0 0 1.9271 -3.5356 0.7709 H 0 0 0 0 0 0 0.7402 -5.7176 0.1469 H 0 0 0 0 0 0 -0.0244 -4.7925 1.4152 H 0 0 0 0 0 0 -2.6628 -3.2757 -0.9350 H 0 0 0 0 0 0 -2.4496 -3.5223 0.7746 H 0 0 0 0 0 0 -2.2757 -6.0427 0.8663 H 0 0 0 0 0 0 -2.9007 -5.9443 -0.7780 H 0 0 0 0 0 0 -1.4530 -6.8847 -0.4437 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 22 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC02656867 > 18_R_20_17_21_19 > 11.8798 > 6.02091e-05 > 1 > 18_R_20_17_21_19 > 18_R_20_17_21_19 > ZINC02656867-611 $$$$ ZINC02686556 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.6108 1.6525 0.1467 C 0 0 0 0 0 0 1.2915 2.4000 0.0907 C 0 0 0 0 0 0 1.2526 3.7788 0.3791 C 0 0 0 0 0 0 0.0346 4.4829 0.3289 C 0 0 0 0 0 0 -1.1708 3.8234 -0.0121 C 0 0 0 0 0 0 -1.1202 2.4377 -0.2993 C 0 0 0 0 0 0 0.0966 1.7304 -0.2505 C 0 0 0 0 0 0 0.0993 0.0413 -0.6149 Cl 0 0 0 0 0 0 -2.4173 4.5271 -0.0531 N 0 0 0 0 0 0 -3.6553 3.9207 0.1204 C 0 0 0 0 0 0 -4.6113 4.8385 -0.0286 C 0 0 0 0 0 0 -3.9557 6.0149 -0.3238 N 0 0 0 0 0 0 -4.4154 6.8861 -0.5264 H 0 0 0 0 0 0 -2.6340 5.8301 -0.3410 C 0 0 0 0 0 0 -1.8102 6.7046 -0.5858 O 0 0 0 0 0 0 -6.0763 4.6849 0.0300 C 0 0 0 0 0 0 -6.6569 3.4012 0.0400 C 0 0 0 0 0 0 -8.0547 3.2585 0.1047 C 0 0 0 0 0 0 -8.8946 4.3980 0.1655 C 0 0 0 0 0 0 -8.3167 5.6887 0.1630 C 0 0 0 0 0 0 -6.9070 5.8233 0.0964 C 0 0 0 0 0 0 -9.1835 6.7605 0.2286 O 0 0 0 0 0 0 -8.6449 8.0736 0.2348 C 0 0 0 0 0 0 -10.2708 4.3284 0.2306 O 0 0 0 0 0 0 -10.8869 3.0498 0.2308 C 0 0 0 0 0 0 2.8405 1.2171 -0.8262 H 0 0 0 0 0 0 3.4335 2.3113 0.4250 H 0 0 0 0 0 0 2.5592 0.8471 0.8799 H 0 0 0 0 0 0 2.1568 4.3088 0.6413 H 0 0 0 0 0 0 0.0436 5.5378 0.5639 H 0 0 0 0 0 0 -2.0072 1.8932 -0.5818 H 0 0 0 0 0 0 -3.7272 2.8696 0.3539 H 0 0 0 0 0 0 -6.0420 2.5149 -0.0082 H 0 0 0 0 0 0 -8.4604 2.2590 0.1061 H 0 0 0 0 0 0 -6.4487 6.7985 0.1019 H 0 0 0 0 0 0 -8.0014 8.2369 1.1003 H 0 0 0 0 0 0 -8.0858 8.2799 -0.6788 H 0 0 0 0 0 0 -9.4602 8.7947 0.2909 H 0 0 0 0 0 0 -10.6625 2.4986 -0.6833 H 0 0 0 0 0 0 -10.5811 2.4598 1.0958 H 0 0 0 0 0 0 -11.9685 3.1734 0.2830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC02686556 > 39.7175 > 9.36164e-05 > 1 > ZINC02686556-612 $$$$ ZINC02707726 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.9977 6.6942 -1.3904 C 0 0 0 0 0 0 2.1151 5.8505 -0.8125 C 0 0 0 0 0 0 3.2662 6.4666 -0.2819 C 0 0 0 0 0 0 4.3059 5.6794 0.2526 C 0 0 0 0 0 0 4.1926 4.2737 0.2522 C 0 0 0 0 0 0 3.0416 3.6481 -0.2715 C 0 0 0 0 0 0 2.0079 4.4447 -0.8102 C 0 0 0 0 0 0 2.9782 2.3023 -0.2759 N 0 0 0 0 0 0 2.0397 1.3722 -0.0153 C 0 0 0 0 0 0 2.3783 0.0007 0.1039 C 0 0 0 0 0 0 3.6269 -0.7443 0.0036 C 0 0 0 0 0 0 3.4113 -2.0922 0.1875 C 0 0 0 0 0 0 1.7549 -2.5289 0.4884 S 0 0 0 0 0 0 1.2629 -0.8492 0.3782 C 0 0 0 0 0 0 -0.0318 -0.4595 0.5364 N 0 0 0 0 0 0 -0.1720 0.8553 0.4043 C 0 0 0 0 0 0 0.7616 1.7649 0.1437 N 0 0 0 0 0 0 4.4774 -3.1378 0.1352 C 0 0 0 0 0 0 5.7536 -2.6211 -0.5497 C 0 0 0 0 0 0 6.1239 -1.2124 -0.0507 C 0 0 0 0 0 0 4.9969 -0.1874 -0.2912 C 0 0 0 0 0 0 5.5439 6.3422 0.8211 C 0 0 0 0 0 0 1.1551 6.8463 -2.4583 H 0 0 0 0 0 0 0.0325 6.2061 -1.2510 H 0 0 0 0 0 0 0.9536 7.6697 -0.9054 H 0 0 0 0 0 0 3.3514 7.5440 -0.2864 H 0 0 0 0 0 0 4.9946 3.6792 0.6638 H 0 0 0 0 0 0 1.1276 3.9769 -1.2262 H 0 0 0 0 0 0 3.8862 1.8702 -0.2785 H 0 0 0 0 0 0 -1.1765 1.2348 0.5202 H 0 0 0 0 0 0 4.1113 -4.0258 -0.3813 H 0 0 0 0 0 0 4.7129 -3.4498 1.1533 H 0 0 0 0 0 0 5.5883 -2.5767 -1.6271 H 0 0 0 0 0 0 6.5760 -3.3193 -0.3911 H 0 0 0 0 0 0 7.0497 -0.8683 -0.5132 H 0 0 0 0 0 0 6.3230 -1.2722 1.0203 H 0 0 0 0 0 0 5.0340 0.1377 -1.3322 H 0 0 0 0 0 0 5.1962 0.6972 0.3143 H 0 0 0 0 0 0 6.3034 6.4481 0.0462 H 0 0 0 0 0 0 5.3108 7.3333 1.2115 H 0 0 0 0 0 0 5.9627 5.7513 1.6362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC02707726 > -30.9992 > 0.000102488 > 1 > ZINC02707726-613 $$$$ ZINC02708116 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -10.2852 -1.8046 1.3371 C 0 0 0 0 0 0 -8.8275 -1.3323 1.4382 C 0 0 1 0 0 0 -8.6661 -0.9554 2.4496 H 0 0 0 0 0 0 -7.8353 -2.4976 1.2297 C 0 0 0 0 0 0 -6.3642 -2.0646 1.3951 C 0 0 0 0 0 0 -6.0636 -0.7599 0.7051 C 0 0 0 0 0 0 -4.7609 -0.2366 0.4065 C 0 0 0 0 0 0 -4.8228 0.9989 -0.1982 C 0 0 0 0 0 0 -6.4611 1.5333 -0.4336 S 0 0 0 0 0 0 -7.0719 0.0791 0.3006 C 0 0 0 0 0 0 -8.5349 -0.1737 0.4608 C 0 0 0 0 0 0 -3.4673 -0.9064 0.7398 C 0 0 0 0 0 0 -3.3339 -1.6218 1.7309 O 0 0 0 0 0 0 -2.5147 -0.6831 -0.1803 N 0 0 0 0 0 0 -1.1388 -1.0621 -0.2077 C 0 0 0 0 0 0 -0.6926 -2.2106 0.4943 C 0 0 0 0 0 0 0.6556 -2.6029 0.4619 C 0 0 0 0 0 0 1.5821 -1.8586 -0.2824 C 0 0 0 0 0 0 1.1556 -0.7267 -0.9989 C 0 0 0 0 0 0 -0.2011 -0.3077 -0.9845 C 0 0 0 0 0 0 -0.5936 0.9110 -1.7814 C 0 0 0 0 0 0 -1.7512 1.3290 -1.8838 O 0 0 0 0 0 0 0.4484 1.5150 -2.3847 O 0 0 0 0 0 0 0.2261 2.6747 -3.1684 C 0 0 0 0 0 0 -10.4979 -2.5836 2.0698 H 0 0 0 0 0 0 -10.9773 -0.9825 1.5223 H 0 0 0 0 0 0 -10.5052 -2.2089 0.3485 H 0 0 0 0 0 0 -7.9706 -2.8914 0.2214 H 0 0 0 0 0 0 -8.0527 -3.3206 1.9111 H 0 0 0 0 0 0 -5.7124 -2.8570 1.0258 H 0 0 0 0 0 0 -6.1392 -1.9637 2.4575 H 0 0 0 0 0 0 -4.0110 1.6436 -0.5046 H 0 0 0 0 0 0 -9.0363 0.7346 0.7967 H 0 0 0 0 0 0 -8.9496 -0.4072 -0.5204 H 0 0 0 0 0 0 -2.8031 -0.0449 -0.9094 H 0 0 0 0 0 0 -1.3752 -2.8214 1.0660 H 0 0 0 0 0 0 0.9750 -3.4787 1.0080 H 0 0 0 0 0 0 2.6200 -2.1587 -0.3090 H 0 0 0 0 0 0 1.9011 -0.1876 -1.5651 H 0 0 0 0 0 0 -0.2066 3.4742 -2.5656 H 0 0 0 0 0 0 1.1699 3.0314 -3.5805 H 0 0 0 0 0 0 -0.4487 2.4598 -3.9981 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 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02708116 > 2_S_11_4_1_3 > 18.0838 > 8.51079e-05 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC02708116-614 $$$$ ZINC02730502 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -10.0156 4.2100 -3.4364 C 0 0 0 0 0 0 -9.5423 5.4158 -2.6115 C 0 0 0 0 0 0 -10.7165 6.1769 -1.9841 C 0 0 0 0 0 0 -8.7047 4.9693 -1.5531 O 0 0 0 0 0 0 -7.3575 4.8958 -1.7004 C 0 0 0 0 0 0 -6.8109 5.1883 -2.7670 O 0 0 0 0 0 0 -6.6420 4.4312 -0.4934 C 0 0 0 0 0 0 -5.2421 4.0737 -0.4974 C 0 0 0 0 0 0 -4.7849 3.6980 0.7416 C 0 0 0 0 0 0 -6.0296 3.7566 1.9448 S 0 0 0 0 0 0 -7.1974 4.2952 0.7718 C 0 0 0 0 0 0 -8.4866 4.5230 1.2434 N 0 0 0 0 0 0 -3.3892 3.2855 1.0770 C 0 0 0 0 0 0 -2.3915 3.7144 -0.0153 C 0 0 2 0 0 0 -2.2995 4.8001 0.0457 H 0 0 0 0 0 0 -2.9535 3.4032 -1.4177 C 0 0 0 0 0 0 -4.3020 4.1058 -1.6824 C 0 0 0 0 0 0 -1.0044 3.1257 0.2076 C 0 0 0 0 0 0 -0.7883 1.7333 0.1079 C 0 0 0 0 0 0 0.4969 1.1962 0.3161 C 0 0 0 0 0 0 1.5748 2.0472 0.6255 C 0 0 0 0 0 0 1.3662 3.4358 0.7268 C 0 0 0 0 0 0 0.0810 3.9733 0.5187 C 0 0 0 0 0 0 -10.5564 3.4931 -2.8179 H 0 0 0 0 0 0 -10.6771 4.5231 -4.2442 H 0 0 0 0 0 0 -9.1706 3.6895 -3.8883 H 0 0 0 0 0 0 -9.0032 6.1078 -3.2608 H 0 0 0 0 0 0 -11.2944 5.5367 -1.3170 H 0 0 0 0 0 0 -10.3617 7.0293 -1.4039 H 0 0 0 0 0 0 -11.3913 6.5579 -2.7508 H 0 0 0 0 0 0 -8.7615 4.3520 2.2002 H 0 0 0 0 0 0 -9.2445 4.7801 0.6252 H 0 0 0 0 0 0 -3.3721 2.2019 1.1952 H 0 0 0 0 0 0 -3.0905 3.7035 2.0390 H 0 0 0 0 0 0 -2.2364 3.6813 -2.1909 H 0 0 0 0 0 0 -3.0990 2.3265 -1.5084 H 0 0 0 0 0 0 -4.7628 3.6448 -2.5564 H 0 0 0 0 0 0 -4.1098 5.1442 -1.9552 H 0 0 0 0 0 0 -1.6073 1.0694 -0.1275 H 0 0 0 0 0 0 0.6554 0.1303 0.2386 H 0 0 0 0 0 0 2.5607 1.6352 0.7853 H 0 0 0 0 0 0 2.1926 4.0899 0.9645 H 0 0 0 0 0 0 -0.0648 5.0408 0.6001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC02730502 > 14_S_18_13_16_15 > 32.6513 > 9.58678e-05 > 1 > 14_S_18_13_16_15 > 14_S_18_13_16_15 > ZINC02730502-615 $$$$ ZINC02730503 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.3091 -10.3997 2.0519 C 0 0 0 0 0 0 3.3790 -8.9993 2.6728 C 0 0 0 0 0 0 4.6579 -8.8016 3.4997 C 0 0 0 0 0 0 3.3489 -8.0557 1.6098 O 0 0 0 0 0 0 2.7381 -6.8519 1.7498 C 0 0 0 0 0 0 2.2088 -6.5199 2.8136 O 0 0 0 0 0 0 2.7851 -6.0057 0.5389 C 0 0 0 0 0 0 2.3940 -4.6149 0.5353 C 0 0 0 0 0 0 2.4935 -4.0369 -0.7062 C 0 0 0 0 0 0 3.0685 -5.1497 -1.9027 S 0 0 0 0 0 0 3.1838 -6.4246 -0.7234 C 0 0 0 0 0 0 3.6328 -7.6570 -1.1880 N 0 0 0 0 0 0 2.1529 -2.6237 -1.0492 C 0 0 0 0 0 0 1.2798 -1.9694 0.0379 C 0 0 1 0 0 0 0.2939 -2.4333 -0.0232 H 0 0 0 0 0 0 1.8271 -2.2935 1.4432 C 0 0 0 0 0 0 1.8930 -3.8113 1.7153 C 0 0 0 0 0 0 1.0958 -0.4750 -0.1926 C 0 0 0 0 0 0 -0.1805 0.0391 -0.5091 C 0 0 0 0 0 0 -0.3578 1.4197 -0.7243 C 0 0 0 0 0 0 0.7398 2.2957 -0.6246 C 0 0 0 0 0 0 2.0153 1.7899 -0.3098 C 0 0 0 0 0 0 2.1930 0.4095 -0.0946 C 0 0 0 0 0 0 2.3950 -10.5219 1.4702 H 0 0 0 0 0 0 4.1542 -10.5830 1.3877 H 0 0 0 0 0 0 3.3152 -11.1710 2.8224 H 0 0 0 0 0 0 2.5086 -8.8757 3.3195 H 0 0 0 0 0 0 4.6847 -7.8075 3.9470 H 0 0 0 0 0 0 4.7159 -9.5272 4.3112 H 0 0 0 0 0 0 5.5506 -8.9141 2.8839 H 0 0 0 0 0 0 3.7880 -8.4389 -0.5657 H 0 0 0 0 0 0 3.9206 -7.8140 -2.1434 H 0 0 0 0 0 0 1.6438 -2.5789 -2.0126 H 0 0 0 0 0 0 3.0828 -2.0673 -1.1679 H 0 0 0 0 0 0 2.8319 -1.8803 1.5343 H 0 0 0 0 0 0 1.2257 -1.8081 2.2126 H 0 0 0 0 0 0 2.5207 -3.9754 2.5916 H 0 0 0 0 0 0 0.8972 -4.1632 1.9874 H 0 0 0 0 0 0 -1.0316 -0.6217 -0.5894 H 0 0 0 0 0 0 -1.3370 1.8068 -0.9662 H 0 0 0 0 0 0 0.6035 3.3547 -0.7898 H 0 0 0 0 0 0 2.8586 2.4609 -0.2336 H 0 0 0 0 0 0 3.1770 0.0338 0.1450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC02730503 > 14_R_18_13_16_15 > 32.6513 > 7.32655e-05 > 1 > 14_R_18_13_16_15 > 14_R_18_13_16_15 > ZINC02730503-616 $$$$ ZINC02749467 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.7420 5.1788 10.6357 C 0 0 0 0 0 0 1.8418 4.7634 9.4905 C 0 0 0 0 0 0 0.5772 5.3626 9.3287 C 0 0 0 0 0 0 -0.2589 4.9738 8.2646 C 0 0 0 0 0 0 0.1597 3.9875 7.3457 C 0 0 0 0 0 0 1.4261 3.3789 7.5209 C 0 0 0 0 0 0 2.2613 3.7685 8.5855 C 0 0 0 0 0 0 -0.7480 3.6344 6.3101 N 0 0 0 0 0 0 -0.5085 2.9893 5.1539 C 0 0 0 0 0 0 0.6083 2.6800 4.7404 O 0 0 0 0 0 0 -1.7201 2.7514 4.3047 C 0 0 0 0 0 0 -3.0493 2.5385 4.7634 C 0 0 0 0 0 0 -3.8831 2.3376 3.7525 N 0 0 0 0 0 0 -3.1020 2.3810 2.6443 N 0 0 0 0 0 0 -1.7732 2.6136 2.9476 C 0 0 0 0 0 0 -0.8293 2.6551 1.9220 N 0 0 0 0 0 0 -1.2740 2.6815 0.5364 C 0 0 2 0 0 0 -1.5234 3.7153 0.2917 H 0 0 0 0 0 0 -2.5330 1.8097 0.3445 C 0 0 0 0 0 0 -3.6694 2.2075 1.3137 C 0 0 2 0 0 0 -4.3917 1.3916 1.3568 H 0 0 0 0 0 0 -4.3992 3.4882 0.8556 C 0 0 0 0 0 0 -4.8231 3.3691 -0.4033 F 0 0 0 0 0 0 -5.4540 3.7479 1.6281 F 0 0 0 0 0 0 -0.1480 2.2454 -0.3765 C 0 0 0 0 0 0 -0.1314 2.6593 -1.8277 C 0 0 0 0 0 0 0.8799 3.2373 -0.8632 C 0 0 0 0 0 0 2.5547 4.5521 11.5079 H 0 0 0 0 0 0 3.7924 5.0795 10.3603 H 0 0 0 0 0 0 2.5653 6.2181 10.9142 H 0 0 0 0 0 0 0.2427 6.1226 10.0200 H 0 0 0 0 0 0 -1.2235 5.4486 8.1605 H 0 0 0 0 0 0 1.7778 2.6046 6.8554 H 0 0 0 0 0 0 3.2255 3.2951 8.7030 H 0 0 0 0 0 0 -1.6950 3.9466 6.4423 H 0 0 0 0 0 0 -3.4333 2.5287 5.7731 H 0 0 0 0 0 0 0.1551 2.7828 2.1285 H 0 0 0 0 0 0 -2.8767 1.8534 -0.6892 H 0 0 0 0 0 0 -2.2708 0.7663 0.5259 H 0 0 0 0 0 0 -3.7478 4.3603 0.9035 H 0 0 0 0 0 0 0.2177 1.2394 -0.1743 H 0 0 0 0 0 0 0.2234 1.9302 -2.5535 H 0 0 0 0 0 0 -0.9250 3.3169 -2.1776 H 0 0 0 0 0 0 0.7585 4.2780 -0.5685 H 0 0 0 0 0 0 1.9091 2.8931 -0.9431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 40 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02749467 > 17_R_16_25_19_18 > 20_R_14_22_19_21 > 31.4031 > 0.000101945 > 1 > 17_R_16_25_19_18 > 20_R_14_22_19_21 > 17_R_16_25_19_18 > 20_R_14_22_19_21 > ZINC02749467-617 $$$$ ZINC02755062 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.8398 2.2797 -3.1291 C 0 0 0 0 0 0 -2.9946 2.5947 -1.9123 C 0 0 0 0 0 0 -3.3910 3.6063 -1.0166 C 0 0 0 0 0 0 -2.6015 3.8980 0.1113 C 0 0 0 0 0 0 -1.4085 3.1843 0.3552 C 0 0 0 0 0 0 -1.0005 2.1703 -0.5492 C 0 0 0 0 0 0 -1.8016 1.8833 -1.6748 C 0 0 0 0 0 0 0.2270 1.3944 -0.3498 C 0 0 0 0 0 0 0.3443 0.0350 -0.1518 C 0 0 0 0 0 0 2.0093 -0.4630 0.0171 S 0 0 0 0 0 0 2.4901 1.2150 -0.1982 C 0 0 0 0 0 0 1.4669 2.0479 -0.3735 N 0 0 0 0 0 0 3.7933 1.7489 -0.1998 N 0 0 0 0 0 0 4.9521 1.1043 -0.0142 C 0 0 0 0 0 0 5.0676 -0.1139 0.0970 O 0 0 0 0 0 0 6.1366 2.0059 -0.0445 C 0 0 0 0 0 0 7.4205 1.6013 -0.5188 C 0 0 0 0 0 0 8.3660 2.5923 -0.4420 C 0 0 0 0 0 0 7.6984 4.0498 0.2429 S 0 0 0 0 0 0 6.1366 3.3002 0.4210 C 0 0 0 0 0 0 9.7973 2.5253 -0.8536 C 0 0 0 0 0 0 -0.7566 -0.9711 -0.0707 C 0 0 0 0 0 0 -0.5912 3.5157 1.5922 C 0 0 0 0 0 0 -3.5197 2.8870 -3.9760 H 0 0 0 0 0 0 -3.7487 1.2288 -3.4053 H 0 0 0 0 0 0 -4.8930 2.4861 -2.9363 H 0 0 0 0 0 0 -4.3009 4.1629 -1.1893 H 0 0 0 0 0 0 -2.9201 4.6749 0.7910 H 0 0 0 0 0 0 -1.4872 1.1114 -2.3622 H 0 0 0 0 0 0 3.8600 2.7379 -0.3633 H 0 0 0 0 0 0 7.5953 0.6038 -0.8979 H 0 0 0 0 0 0 5.3325 3.8603 0.8754 H 0 0 0 0 0 0 10.0175 3.2789 -1.6098 H 0 0 0 0 0 0 10.4526 2.7011 -0.0004 H 0 0 0 0 0 0 10.0429 1.5483 -1.2704 H 0 0 0 0 0 0 -1.0701 -1.2807 -1.0676 H 0 0 0 0 0 0 -0.4388 -1.8598 0.4749 H 0 0 0 0 0 0 -1.6255 -0.5577 0.4425 H 0 0 0 0 0 0 0.3217 4.0406 1.3102 H 0 0 0 0 0 0 -1.1488 4.1514 2.2802 H 0 0 0 0 0 0 -0.3153 2.6071 2.1280 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 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 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 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC02755062 > -8.53146 > 7.26952e-05 > 1 > ZINC02755062-618 $$$$ ZINC02762967 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.0241 5.2494 -1.0163 C 0 0 0 0 0 0 2.6752 3.8968 -0.7794 O 0 0 0 0 0 0 1.5670 3.6027 -0.0786 C 0 0 0 0 0 0 0.8143 4.4872 0.3428 O 0 0 0 0 0 0 1.3205 2.1552 0.0888 C 0 0 0 0 0 0 2.3183 1.1078 0.0132 C 0 0 0 0 0 0 1.7807 -0.1406 0.1650 C 0 0 0 0 0 0 0.0761 -0.0899 0.4462 S 0 0 0 0 0 0 0.0467 1.6615 0.3452 C 0 0 0 0 0 0 -1.0873 2.4023 0.5098 N 0 0 0 0 0 0 -2.3719 2.0182 0.6072 C 0 0 0 0 0 0 -2.7680 0.8577 0.5184 O 0 0 0 0 0 0 -3.3894 3.1521 0.8219 C 0 0 0 0 0 0 -4.1392 3.0129 2.1674 C 0 0 0 0 0 0 -5.6317 3.1484 1.8511 C 0 0 0 0 0 0 -5.7592 2.6477 0.4164 C 0 0 0 0 0 0 -4.4876 3.1565 -0.2641 C 0 0 0 0 0 0 3.7500 1.3349 -0.1839 C 0 0 0 0 0 0 4.3621 0.9633 -1.3989 C 0 0 0 0 0 0 5.7408 1.1804 -1.5922 C 0 0 0 0 0 0 6.5124 1.7633 -0.5693 C 0 0 0 0 0 0 5.9074 2.1257 0.6488 C 0 0 0 0 0 0 4.5288 1.9093 0.8432 C 0 0 0 0 0 0 7.8357 1.9743 -0.7565 F 0 0 0 0 0 0 3.9507 5.2980 -1.5880 H 0 0 0 0 0 0 2.2448 5.7584 -1.5850 H 0 0 0 0 0 0 3.1751 5.7822 -0.0766 H 0 0 0 0 0 0 2.2909 -1.0925 0.1502 H 0 0 0 0 0 0 -0.9345 3.4005 0.5659 H 0 0 0 0 0 0 -2.8711 4.1119 0.7942 H 0 0 0 0 0 0 -3.9577 2.0365 2.6220 H 0 0 0 0 0 0 -3.8162 3.7613 2.8914 H 0 0 0 0 0 0 -5.9283 4.1971 1.9024 H 0 0 0 0 0 0 -6.2600 2.5910 2.5471 H 0 0 0 0 0 0 -6.6694 2.9937 -0.0746 H 0 0 0 0 0 0 -5.7682 1.5561 0.4068 H 0 0 0 0 0 0 -4.6434 4.1758 -0.6190 H 0 0 0 0 0 0 -4.2355 2.5517 -1.1374 H 0 0 0 0 0 0 3.7714 0.5183 -2.1866 H 0 0 0 0 0 0 6.2104 0.9019 -2.5239 H 0 0 0 0 0 0 6.5051 2.5680 1.4319 H 0 0 0 0 0 0 4.0683 2.1857 1.7806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC02762967 > 31.6286 > 8.20566e-05 > 1 > ZINC02762967-619 $$$$ ZINC02769189 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.1865 -0.6034 0.1083 C 0 0 0 0 0 0 -3.1032 0.7961 0.6559 C 0 0 0 0 0 0 -4.1998 1.5909 0.9210 C 0 0 0 0 0 0 -3.8062 3.1715 1.5410 S 0 0 0 0 0 0 -2.0929 2.8178 1.4647 C 0 0 0 0 0 0 -1.8643 1.4983 0.9725 C 0 0 0 0 0 0 -0.4928 1.1522 0.8910 C 0 0 0 0 0 0 0.4568 2.0355 1.2501 N 0 0 0 0 0 0 0.0859 3.2339 1.6918 C 0 0 0 0 0 0 -1.1429 3.7197 1.8375 N 0 0 0 0 0 0 -0.0935 -0.0514 0.4571 N 0 0 0 0 0 0 1.2484 -0.4562 0.0730 C 0 0 0 0 0 0 1.3111 -1.9687 -0.2539 C 0 0 0 0 0 0 1.3792 -2.7836 1.0577 C 0 0 0 0 0 0 2.0912 -4.1028 0.7223 C 0 0 0 0 0 0 2.8512 -3.8426 -0.5847 C 0 0 0 0 0 0 2.6601 -2.3516 -0.8859 C 0 0 0 0 0 0 0.1494 -2.3719 -1.1920 C 0 0 0 0 0 0 -0.7958 -3.3748 -0.8600 C 0 0 0 0 0 0 -1.8509 -3.6904 -1.7379 C 0 0 0 0 0 0 -1.9801 -3.0105 -2.9621 C 0 0 0 0 0 0 -1.0484 -2.0162 -3.3089 C 0 0 0 0 0 0 0.0068 -1.7031 -2.4312 C 0 0 0 0 0 0 -5.6366 1.2283 0.7279 C 0 0 0 0 0 0 -2.6896 -0.6787 -0.8598 H 0 0 0 0 0 0 -2.7138 -1.3205 0.7803 H 0 0 0 0 0 0 -4.2138 -0.9362 -0.0373 H 0 0 0 0 0 0 0.8896 3.9005 1.9681 H 0 0 0 0 0 0 -0.8294 -0.6594 0.1253 H 0 0 0 0 0 0 1.5293 0.1291 -0.8032 H 0 0 0 0 0 0 1.9602 -0.1879 0.8553 H 0 0 0 0 0 0 2.0119 -2.2519 1.7702 H 0 0 0 0 0 0 0.4221 -2.9037 1.5644 H 0 0 0 0 0 0 1.3734 -4.9118 0.5832 H 0 0 0 0 0 0 2.7626 -4.4010 1.5285 H 0 0 0 0 0 0 2.4137 -4.4386 -1.3873 H 0 0 0 0 0 0 3.9055 -4.1126 -0.5141 H 0 0 0 0 0 0 2.7264 -2.1238 -1.9501 H 0 0 0 0 0 0 3.4616 -1.7970 -0.3951 H 0 0 0 0 0 0 -0.7346 -3.9258 0.0646 H 0 0 0 0 0 0 -2.5614 -4.4594 -1.4714 H 0 0 0 0 0 0 -2.7889 -3.2543 -3.6358 H 0 0 0 0 0 0 -1.1412 -1.4925 -4.2494 H 0 0 0 0 0 0 0.7100 -0.9335 -2.7142 H 0 0 0 0 0 0 -6.2955 2.0488 1.0134 H 0 0 0 0 0 0 -5.8389 0.9883 -0.3161 H 0 0 0 0 0 0 -5.9029 0.3625 1.3344 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 24 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 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 28 1 0 0 0 11 12 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 17 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC02769189 > -15.1475 > 0.000101046 > 1 > ZINC02769189-620 $$$$ ZINC02772840 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.9019 3.3566 2.9522 C 0 0 0 0 0 0 8.2679 3.3291 1.5534 C 0 0 1 0 0 0 8.3905 2.3163 1.1683 H 0 0 0 0 0 0 6.7610 3.6338 1.6173 C 0 0 0 0 0 0 6.1171 3.6166 0.2181 C 0 0 2 0 0 0 6.1942 2.6081 -0.1929 H 0 0 0 0 0 0 6.8442 4.5924 -0.7304 C 0 0 0 0 0 0 8.3699 4.3434 -0.8266 C 0 0 0 0 0 0 8.9790 4.3089 0.5970 C 0 0 0 0 0 0 8.6703 3.0342 -1.5886 C 0 0 0 0 0 0 9.0145 5.5008 -1.6137 C 0 0 0 0 0 0 4.7049 3.9754 0.3039 N 0 0 0 0 0 0 3.7047 3.1212 0.5562 C 0 0 0 0 0 0 3.8792 1.9182 0.7283 O 0 0 0 0 0 0 2.3633 3.7588 0.5669 C 0 0 0 0 0 0 2.0829 5.0083 1.0681 C 0 0 0 0 0 0 0.4126 5.4602 0.9424 S 0 0 0 0 0 0 0.0098 3.9080 0.2177 C 0 0 0 0 0 0 1.1717 3.0754 0.0848 C 0 0 0 0 0 0 0.9557 1.7943 -0.4838 C 0 0 0 0 0 0 -0.3167 1.3552 -0.8960 C 0 0 0 0 0 0 -1.4304 2.1995 -0.7535 C 0 0 0 0 0 0 -1.2658 3.4786 -0.1945 C 0 0 0 0 0 0 8.8156 4.3421 3.4112 H 0 0 0 0 0 0 8.4202 2.6379 3.6161 H 0 0 0 0 0 0 9.9613 3.1017 2.9090 H 0 0 0 0 0 0 6.6038 4.6064 2.0858 H 0 0 0 0 0 0 6.2667 2.9001 2.2566 H 0 0 0 0 0 0 6.3981 4.5398 -1.7249 H 0 0 0 0 0 0 6.6751 5.6115 -0.3790 H 0 0 0 0 0 0 10.0398 4.0598 0.5386 H 0 0 0 0 0 0 8.9345 5.3092 1.0313 H 0 0 0 0 0 0 8.2653 3.0633 -2.6008 H 0 0 0 0 0 0 9.7442 2.8644 -1.6747 H 0 0 0 0 0 0 8.2478 2.1560 -1.1024 H 0 0 0 0 0 0 8.8433 6.4627 -1.1288 H 0 0 0 0 0 0 10.0939 5.3702 -1.7017 H 0 0 0 0 0 0 8.6108 5.5699 -2.6246 H 0 0 0 0 0 0 4.4519 4.9306 0.1154 H 0 0 0 0 0 0 2.7742 5.7010 1.5252 H 0 0 0 0 0 0 1.8013 1.1308 -0.5939 H 0 0 0 0 0 0 -0.4358 0.3681 -1.3204 H 0 0 0 0 0 0 -2.4089 1.8640 -1.0689 H 0 0 0 0 0 0 -2.1141 4.1358 -0.0754 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 12 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC02772840 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > 6.27016 > 8.61188e-05 > 1 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > 2_R_4_9_1_3 > 5_R_12_7_4_6 > ZINC02772840-621 $$$$ ZINC02772843 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.6668 10.6337 -2.9888 C 0 0 0 0 0 0 3.3951 10.0726 -1.5850 C 0 0 2 0 0 0 4.3375 9.6657 -1.2170 H 0 0 0 0 0 0 2.3686 8.9271 -1.6306 C 0 0 0 0 0 0 2.0831 8.3627 -0.2260 C 0 0 1 0 0 0 2.9993 7.9187 0.1682 H 0 0 0 0 0 0 1.6268 9.4834 0.7312 C 0 0 0 0 0 0 2.6153 10.6733 0.8098 C 0 0 0 0 0 0 2.9274 11.1816 -0.6196 C 0 0 0 0 0 0 3.9101 10.2696 1.5483 C 0 0 0 0 0 0 1.9577 11.8148 1.6092 C 0 0 0 0 0 0 1.0576 7.3263 -0.2935 N 0 0 0 0 0 0 1.2835 6.0315 -0.5503 C 0 0 0 0 0 0 2.4060 5.5731 -0.7429 O 0 0 0 0 0 0 0.0547 5.1972 -0.5389 C 0 0 0 0 0 0 -1.1738 5.5878 -1.0177 C 0 0 0 0 0 0 -2.4064 4.3759 -0.8699 S 0 0 0 0 0 0 -1.2585 3.2427 -0.1663 C 0 0 0 0 0 0 0.0499 3.8234 -0.0570 C 0 0 0 0 0 0 1.0556 2.9887 0.4932 C 0 0 0 0 0 0 0.7979 1.6689 0.9098 C 0 0 0 0 0 0 -0.4963 1.1357 0.7906 C 0 0 0 0 0 0 -1.5262 1.9251 0.2505 C 0 0 0 0 0 0 2.7650 11.0581 -3.4313 H 0 0 0 0 0 0 4.4235 11.4184 -2.9592 H 0 0 0 0 0 0 4.0307 9.8547 -3.6596 H 0 0 0 0 0 0 2.7396 8.1297 -2.2768 H 0 0 0 0 0 0 1.4419 9.2839 -2.0821 H 0 0 0 0 0 0 0.6560 9.8534 0.3975 H 0 0 0 0 0 0 1.4644 9.0718 1.7287 H 0 0 0 0 0 0 3.6800 11.9704 -0.5747 H 0 0 0 0 0 0 2.0344 11.6495 -1.0376 H 0 0 0 0 0 0 4.6015 11.1099 1.6220 H 0 0 0 0 0 0 3.6985 9.9348 2.5644 H 0 0 0 0 0 0 4.4448 9.4609 1.0521 H 0 0 0 0 0 0 1.0328 12.1540 1.1412 H 0 0 0 0 0 0 1.7122 11.5013 2.6247 H 0 0 0 0 0 0 2.6181 12.6796 1.6855 H 0 0 0 0 0 0 0.1092 7.5915 -0.0877 H 0 0 0 0 0 0 -1.4296 6.5347 -1.4700 H 0 0 0 0 0 0 2.0576 3.3821 0.5852 H 0 0 0 0 0 0 1.5966 1.0665 1.3196 H 0 0 0 0 0 0 -0.6963 0.1219 1.1095 H 0 0 0 0 0 0 -2.5243 1.5261 0.1494 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 12 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC02772843 > 2_S_4_9_1_3 > 5_S_12_7_4_6 > 6.27016 > 0.00010362 > 1 > 2_S_4_9_1_3 > 5_S_12_7_4_6 > 2_S_4_9_1_3 > 5_S_12_7_4_6 > ZINC02772843-622 $$$$ ZINC02791252 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.0776 -1.5993 3.0784 C 0 0 0 0 0 0 -4.0771 -1.7227 1.9211 C 0 0 0 0 0 0 -3.2453 -0.4602 1.7199 C 0 0 0 0 0 0 -3.9026 0.7223 1.3154 C 0 0 0 0 0 0 -3.1777 1.9085 1.0931 C 0 0 0 0 0 0 -1.7817 1.9214 1.2636 C 0 0 0 0 0 0 -1.1139 0.7482 1.6580 C 0 0 0 0 0 0 -1.8362 -0.4396 1.8963 C 0 0 0 0 0 0 -1.1223 -1.5909 2.2912 N 0 0 0 0 0 0 -0.8706 -2.0134 3.5393 C 0 0 0 0 0 0 -0.1986 -3.1708 3.5356 N 0 0 0 0 0 0 0.0209 -3.4822 2.1971 N 0 0 0 0 0 0 -0.5522 -2.5025 1.4915 C 0 0 0 0 0 0 -0.5751 -2.4267 -0.3165 S 0 0 0 0 0 0 -1.3351 -1.3068 4.7748 C 0 0 1 0 0 0 -2.4109 -1.4115 4.8844 H 0 0 0 0 0 0 -0.5188 -1.3458 6.0518 C 0 0 0 0 0 0 -0.6795 -0.0436 5.3056 C 0 0 1 0 0 0 -1.3441 0.6902 5.7575 H 0 0 0 0 0 0 0.4790 0.6447 4.6273 C 0 0 0 0 0 0 1.6169 -0.0595 4.1687 C 0 0 0 0 0 0 2.6665 0.6138 3.5157 C 0 0 0 0 0 0 2.5986 2.0059 3.3149 C 0 0 0 0 0 0 1.4765 2.7197 3.7778 C 0 0 0 0 0 0 0.4276 2.0422 4.4284 C 0 0 0 0 0 0 3.7287 2.7302 2.6137 C 0 0 0 0 0 0 -4.5723 -1.3980 4.0219 H 0 0 0 0 0 0 -5.6451 -2.5226 3.1975 H 0 0 0 0 0 0 -5.7927 -0.7949 2.9062 H 0 0 0 0 0 0 -3.4474 -2.5969 2.0832 H 0 0 0 0 0 0 -4.6163 -1.9219 0.9942 H 0 0 0 0 0 0 -4.9729 0.7226 1.1676 H 0 0 0 0 0 0 -3.6925 2.8070 0.7842 H 0 0 0 0 0 0 -1.2196 2.8275 1.0899 H 0 0 0 0 0 0 -0.0400 0.7642 1.7839 H 0 0 0 0 0 0 0.1456 -3.5398 -0.4756 H 0 0 0 0 0 0 -1.0736 -1.4710 6.9787 H 0 0 0 0 0 0 0.4393 -1.8593 6.0172 H 0 0 0 0 0 0 1.6959 -1.1294 4.2977 H 0 0 0 0 0 0 3.5227 0.0526 3.1694 H 0 0 0 0 0 0 1.4135 3.7888 3.6353 H 0 0 0 0 0 0 -0.4287 2.6070 4.7674 H 0 0 0 0 0 0 4.4816 3.0414 3.3380 H 0 0 0 0 0 0 4.2066 2.0836 1.8772 H 0 0 0 0 0 0 3.3623 3.6166 2.0953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02791252 > 15_S_10_18_17_16 > 18_R_20_15_17_19 > 16.4542 > 7.92067e-05 > 1 > 15_S_10_18_17_16 > 18_R_20_15_17_19 > 15_S_10_18_17_16 > 18_R_20_15_17_19 > ZINC02791252-623 $$$$ ZINC02791253 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.8041 4.4403 0.6504 C 0 0 0 0 0 0 1.0119 3.4658 -0.2347 C 0 0 0 0 0 0 1.0058 2.0348 0.2979 C 0 0 0 0 0 0 2.2394 1.4054 0.5777 C 0 0 0 0 0 0 2.2807 0.0899 1.0770 C 0 0 0 0 0 0 1.0852 -0.6178 1.2948 C 0 0 0 0 0 0 -0.1500 -0.0102 1.0061 C 0 0 0 0 0 0 -0.1974 1.3087 0.5062 C 0 0 0 0 0 0 -1.4632 1.8634 0.2216 N 0 0 0 0 0 0 -2.3281 2.4083 1.0891 C 0 0 0 0 0 0 -3.4569 2.7875 0.4797 N 0 0 0 0 0 0 -3.2886 2.4750 -0.8665 N 0 0 0 0 0 0 -2.0793 1.9154 -0.9678 C 0 0 0 0 0 0 -1.3637 1.3024 -2.5129 S 0 0 0 0 0 0 -2.0591 2.5350 2.5539 C 0 0 2 0 0 0 -1.9782 1.5564 3.0226 H 0 0 0 0 0 0 -2.6769 3.6541 3.3654 C 0 0 0 0 0 0 -1.1973 3.6624 3.0764 C 0 0 1 0 0 0 -0.8367 4.3982 2.3608 H 0 0 0 0 0 0 -0.2008 3.4427 4.1713 C 0 0 0 0 0 0 0.7862 2.4421 4.0520 C 0 0 0 0 0 0 1.7293 2.2410 5.0776 C 0 0 0 0 0 0 1.6960 3.0433 6.2355 C 0 0 0 0 0 0 0.7128 4.0453 6.3603 C 0 0 0 0 0 0 -0.2283 4.2440 5.3316 C 0 0 0 0 0 0 2.7075 2.8268 7.3418 C 0 0 0 0 0 0 1.7314 5.4572 0.2645 H 0 0 0 0 0 0 1.4268 4.4466 1.6728 H 0 0 0 0 0 0 2.8627 4.1855 0.6916 H 0 0 0 0 0 0 1.4370 3.4522 -1.2389 H 0 0 0 0 0 0 -0.0003 3.8520 -0.3467 H 0 0 0 0 0 0 3.1685 1.9301 0.4103 H 0 0 0 0 0 0 3.2319 -0.3770 1.2896 H 0 0 0 0 0 0 1.1156 -1.6288 1.6750 H 0 0 0 0 0 0 -1.0649 -0.5636 1.1637 H 0 0 0 0 0 0 -2.4356 1.6037 -3.2509 H 0 0 0 0 0 0 -3.3038 4.3651 2.8305 H 0 0 0 0 0 0 -3.0020 3.4098 4.3743 H 0 0 0 0 0 0 0.8278 1.8218 3.1694 H 0 0 0 0 0 0 2.4771 1.4687 4.9687 H 0 0 0 0 0 0 0.6759 4.6661 7.2438 H 0 0 0 0 0 0 -0.9753 5.0176 5.4365 H 0 0 0 0 0 0 2.3241 2.1077 8.0658 H 0 0 0 0 0 0 3.6470 2.4448 6.9414 H 0 0 0 0 0 0 2.9197 3.7606 7.8632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02791253 > 15_R_10_18_17_16 > 18_R_20_15_17_19 > 17.9559 > 9.92932e-05 > 1 > 15_R_10_18_17_16 > 18_R_20_15_17_19 > 15_R_10_18_17_16 > 18_R_20_15_17_19 > ZINC02791253-624 $$$$ ZINC02791255 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.9055 5.6915 -0.2913 C 0 0 0 0 0 0 -3.0029 5.1664 0.8361 C 0 0 0 0 0 0 -3.5522 3.9849 1.6392 C 0 0 0 0 0 0 -4.9201 3.6287 1.5656 C 0 0 0 0 0 0 -5.4256 2.5482 2.3129 C 0 0 0 0 0 0 -4.5723 1.8099 3.1510 C 0 0 0 0 0 0 -3.2119 2.1536 3.2390 C 0 0 0 0 0 0 -2.6968 3.2322 2.4881 C 0 0 0 0 0 0 -1.3211 3.5320 2.6127 N 0 0 0 0 0 0 -0.2877 2.8219 2.1329 C 0 0 0 0 0 0 0.8839 3.3489 2.5081 N 0 0 0 0 0 0 0.5731 4.4697 3.2707 N 0 0 0 0 0 0 -0.7613 4.5249 3.3205 C 0 0 0 0 0 0 -1.6876 5.7619 4.2639 S 0 0 0 0 0 0 -0.4392 1.5547 1.3473 C 0 0 2 0 0 0 -0.9384 0.7990 1.9494 H 0 0 0 0 0 0 0.6550 1.0568 0.4242 C 0 0 0 0 0 0 -0.6576 1.5308 -0.1542 C 0 0 2 0 0 0 -1.3222 0.7564 -0.5323 H 0 0 0 0 0 0 -0.7588 2.7694 -1.0085 C 0 0 0 0 0 0 0.1939 3.8134 -0.9486 C 0 0 0 0 0 0 0.0646 4.9551 -1.7620 C 0 0 0 0 0 0 -1.0159 5.0678 -2.6579 C 0 0 0 0 0 0 -1.9669 4.0319 -2.7310 C 0 0 0 0 0 0 -1.8390 2.8957 -1.9093 C 0 0 0 0 0 0 -1.1585 6.2981 -3.5290 C 0 0 0 0 0 0 -3.3944 6.4746 -0.8517 H 0 0 0 0 0 0 -4.1606 4.8995 -0.9955 H 0 0 0 0 0 0 -4.8288 6.1215 0.0966 H 0 0 0 0 0 0 -2.7910 5.9833 1.5251 H 0 0 0 0 0 0 -2.0458 4.8805 0.4029 H 0 0 0 0 0 0 -5.6066 4.1769 0.9391 H 0 0 0 0 0 0 -6.4729 2.2900 2.2460 H 0 0 0 0 0 0 -4.9618 0.9849 3.7298 H 0 0 0 0 0 0 -2.5625 1.5887 3.8924 H 0 0 0 0 0 0 -0.5962 6.3773 4.7263 H 0 0 0 0 0 0 0.8471 -0.0136 0.4325 H 0 0 0 0 0 0 1.5396 1.6796 0.3150 H 0 0 0 0 0 0 1.0312 3.7626 -0.2680 H 0 0 0 0 0 0 0.8005 5.7432 -1.6908 H 0 0 0 0 0 0 -2.8027 4.1065 -3.4115 H 0 0 0 0 0 0 -2.5836 2.1158 -1.9760 H 0 0 0 0 0 0 -1.7386 7.0608 -3.0094 H 0 0 0 0 0 0 -0.1816 6.7159 -3.7740 H 0 0 0 0 0 0 -1.6649 6.0572 -4.4641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02791255 > 15_R_10_18_17_16 > 18_S_20_15_17_19 > 17.437 > 6.61251e-05 > 1 > 15_R_10_18_17_16 > 18_S_20_15_17_19 > 15_R_10_18_17_16 > 18_S_20_15_17_19 > ZINC02791255-625 $$$$ ZINC02814424 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.0941 1.5867 -0.0205 C 0 0 0 0 0 0 0.0198 0.0461 0.0473 C 0 0 0 0 0 0 0.6387 -0.4162 1.3838 C 0 0 0 0 0 0 -1.4775 -0.3320 0.0481 C 0 0 0 0 0 0 0.7381 -0.5886 -1.1923 C 0 0 2 0 0 0 0.1649 -0.2892 -2.0718 H 0 0 0 0 0 0 0.7368 -2.1422 -1.2057 C 0 0 0 0 0 0 1.2785 -2.7383 -2.5207 C 0 0 0 0 0 0 2.5339 -2.0555 -2.9848 C 0 0 0 0 0 0 2.9156 -0.8365 -2.4751 C 0 0 0 0 0 0 4.3966 -0.2475 -3.1938 S 0 0 0 0 0 0 4.4864 -1.6703 -4.1835 C 0 0 0 0 0 0 3.4498 -2.5287 -3.9805 C 0 0 0 0 0 0 3.4283 -3.7857 -4.8097 C 0 0 0 0 0 0 2.5070 -4.5906 -4.6808 O 0 0 0 0 0 0 4.4816 -3.9919 -5.7187 N 0 0 0 0 0 0 6.1959 -1.2550 -5.2353 H 0 0 0 0 0 0 5.4489 -3.1214 -5.8451 C 0 0 0 0 0 0 5.4776 -1.9486 -5.0994 N 0 0 0 0 0 0 6.5263 -3.3627 -6.8103 C 0 0 0 0 0 0 7.8173 -2.8943 -6.7815 C 0 0 0 0 0 0 8.6069 -3.3361 -7.8849 C 0 0 0 0 0 0 7.9118 -4.1453 -8.7441 C 0 0 0 0 0 0 6.2712 -4.3863 -8.2073 S 0 0 0 0 0 0 2.1778 -0.0591 -1.4347 C 0 0 0 0 0 0 1.1134 1.9547 0.0978 H 0 0 0 0 0 0 -0.2869 1.9632 -0.9706 H 0 0 0 0 0 0 -0.4956 2.0502 0.7714 H 0 0 0 0 0 0 0.1343 0.0501 2.2309 H 0 0 0 0 0 0 0.5531 -1.4938 1.5226 H 0 0 0 0 0 0 1.6938 -0.1566 1.4629 H 0 0 0 0 0 0 -1.9555 -0.0780 -0.8987 H 0 0 0 0 0 0 -1.6385 -1.3948 0.2249 H 0 0 0 0 0 0 -2.0200 0.1945 0.8343 H 0 0 0 0 0 0 1.3644 -2.5006 -0.3896 H 0 0 0 0 0 0 -0.2565 -2.5504 -1.0292 H 0 0 0 0 0 0 0.5159 -2.6510 -3.2954 H 0 0 0 0 0 0 1.4481 -3.8064 -2.3825 H 0 0 0 0 0 0 8.2235 -2.2601 -6.0081 H 0 0 0 0 0 0 9.6429 -3.0525 -8.0039 H 0 0 0 0 0 0 8.2558 -4.6220 -9.6508 H 0 0 0 0 0 0 2.1483 0.9889 -1.7328 H 0 0 0 0 0 0 2.7560 -0.0990 -0.5127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02814424 > 5_R_2_25_7_6 > 7.93076 > 7.66727e-05 > 1 > 5_R_2_25_7_6 > 5_R_2_25_7_6 > ZINC02814424-626 $$$$ ZINC02845744 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 2.3150 6.9024 1.1714 C 0 0 0 0 0 0 1.1536 6.2419 0.4109 C 0 0 0 0 0 0 -0.0191 5.8789 1.3278 C 0 0 0 0 0 0 -0.3691 6.6942 2.1771 O 0 0 0 0 0 0 -0.5627 4.6618 1.1012 N 0 0 0 0 0 0 -1.6124 4.0083 1.6788 C 0 0 0 0 0 0 -2.6250 4.5434 2.9050 S 0 0 0 0 0 0 -1.6984 2.7813 1.0905 N 0 0 0 0 0 0 -2.6921 1.7787 1.2573 C 0 0 0 0 0 0 -2.2752 0.4558 1.5048 C 0 0 0 0 0 0 -3.2240 -0.5786 1.6160 C 0 0 0 0 0 0 -4.6037 -0.3133 1.4673 C 0 0 0 0 0 0 -5.0132 1.0119 1.1970 C 0 0 0 0 0 0 -4.0672 2.0478 1.0818 C 0 0 0 0 0 0 -5.5117 -1.3122 1.5761 N 0 0 0 0 0 0 -6.8639 -1.1196 2.1029 C 0 0 0 0 0 0 -7.9194 -1.3648 1.0126 C 0 0 0 0 0 0 -7.7650 -2.7714 0.4058 C 0 0 0 0 0 0 -6.3166 -2.9593 -0.0827 C 0 0 0 0 0 0 -5.2991 -2.6542 1.0312 C 0 0 0 0 0 0 -8.7837 -3.0249 -0.7151 C 0 0 0 0 0 0 3.1431 7.1302 0.5003 H 0 0 0 0 0 0 2.0014 7.8384 1.6365 H 0 0 0 0 0 0 2.6931 6.2522 1.9612 H 0 0 0 0 0 0 1.5205 5.3555 -0.1069 H 0 0 0 0 0 0 0.7837 6.9241 -0.3552 H 0 0 0 0 0 0 -0.1042 4.1741 0.3549 H 0 0 0 0 0 0 -0.9195 2.4859 0.5272 H 0 0 0 0 0 0 -1.2283 0.2237 1.6300 H 0 0 0 0 0 0 -2.8810 -1.5774 1.8385 H 0 0 0 0 0 0 -6.0568 1.2475 1.0553 H 0 0 0 0 0 0 -4.4076 3.0495 0.8631 H 0 0 0 0 0 0 -7.0168 -1.8197 2.9254 H 0 0 0 0 0 0 -6.9862 -0.1269 2.5374 H 0 0 0 0 0 0 -7.8193 -0.6076 0.2337 H 0 0 0 0 0 0 -8.9174 -1.2446 1.4357 H 0 0 0 0 0 0 -7.9496 -3.5002 1.1966 H 0 0 0 0 0 0 -6.1248 -2.3014 -0.9316 H 0 0 0 0 0 0 -6.1702 -3.9781 -0.4429 H 0 0 0 0 0 0 -4.2934 -2.7665 0.6265 H 0 0 0 0 0 0 -5.3932 -3.3834 1.8372 H 0 0 0 0 0 0 -8.6836 -4.0335 -1.1170 H 0 0 0 0 0 0 -9.8054 -2.9172 -0.3495 H 0 0 0 0 0 0 -8.6503 -2.3236 -1.5395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 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 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 M END > ZINC02845744 > 12.182 > 4.902e-05 > 1 > ZINC02845744-627 $$$$ ZINC02851886 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.8407 -0.8763 2.6243 C 0 0 0 0 0 0 4.8358 -1.4270 1.5823 C 0 0 1 0 0 0 4.6829 -0.9121 0.6328 H 0 0 0 0 0 0 6.3074 -1.2114 2.0218 C 0 0 0 0 0 0 6.9013 -2.5876 1.9477 C 0 0 0 0 0 0 8.2366 -2.9461 2.2023 C 0 0 0 0 0 0 8.6036 -4.3011 2.0552 C 0 0 0 0 0 0 7.6465 -5.2619 1.6533 C 0 0 0 0 0 0 6.3101 -4.8821 1.3998 C 0 0 0 0 0 0 5.9498 -3.5279 1.5704 C 0 0 0 0 0 0 4.7034 -2.8873 1.3547 N 0 0 0 0 0 0 3.5034 -3.4886 1.1051 C 0 0 0 0 0 0 2.8859 -4.7739 1.9847 S 0 0 0 0 0 0 2.9309 -2.8657 0.0408 N 0 0 0 0 0 0 1.7495 -3.0950 -0.5985 C 0 0 0 0 0 0 0.8336 -2.1298 -1.0093 C 0 0 0 0 0 0 -0.2836 -2.7225 -1.6864 C 0 0 0 0 0 0 -0.1957 -4.0586 -1.8123 C 0 0 0 0 0 0 1.2543 -4.7056 -1.1374 S 0 0 0 0 0 0 -1.3138 -4.7099 -2.5175 C 0 0 0 0 0 0 -2.1516 -3.4954 -2.9898 C 0 0 0 0 0 0 -1.5406 -2.2285 -2.3240 C 0 0 0 0 0 0 1.0028 -0.6885 -0.7714 C 0 0 0 0 0 0 2.0387 -0.1658 -0.3500 O 0 0 0 0 0 0 -0.0921 0.0358 -1.0659 O 0 0 0 0 0 0 -0.0745 1.4401 -0.8759 C 0 0 0 0 0 0 3.9325 -1.4026 3.5755 H 0 0 0 0 0 0 4.0202 0.1826 2.8116 H 0 0 0 0 0 0 2.8068 -0.9707 2.2911 H 0 0 0 0 0 0 6.8340 -0.5302 1.3528 H 0 0 0 0 0 0 6.3897 -0.8313 3.0408 H 0 0 0 0 0 0 8.9637 -2.2049 2.5000 H 0 0 0 0 0 0 9.6227 -4.6055 2.2456 H 0 0 0 0 0 0 7.9383 -6.2954 1.5372 H 0 0 0 0 0 0 5.5912 -5.6235 1.0839 H 0 0 0 0 0 0 3.3979 -2.0110 -0.2219 H 0 0 0 0 0 0 -0.9633 -5.3197 -3.3509 H 0 0 0 0 0 0 -1.8774 -5.3449 -1.8329 H 0 0 0 0 0 0 -2.0630 -3.4048 -4.0731 H 0 0 0 0 0 0 -3.2120 -3.6118 -2.7639 H 0 0 0 0 0 0 -1.3454 -1.4478 -3.0600 H 0 0 0 0 0 0 -2.2183 -1.8204 -1.5733 H 0 0 0 0 0 0 0.1141 1.6883 0.1695 H 0 0 0 0 0 0 0.6979 1.9059 -1.4893 H 0 0 0 0 0 0 -1.0372 1.8654 -1.1587 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 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02851886 > 2_S_11_4_1_3 > 73.5216 > 7.11882e-05 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC02851886-628 $$$$ ZINC02853306 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.6856 7.0407 -1.9293 C 0 0 0 0 0 0 4.4327 5.5771 -1.6159 C 0 0 0 0 0 0 3.9204 5.2187 -0.3521 C 0 0 0 0 0 0 3.6816 3.8691 -0.0357 C 0 0 0 0 0 0 3.9526 2.8563 -0.9822 C 0 0 0 0 0 0 4.4627 3.2176 -2.2491 C 0 0 0 0 0 0 4.7071 4.5692 -2.5703 C 0 0 0 0 0 0 5.2663 4.9181 -3.9379 C 0 0 0 0 0 0 3.6755 1.4902 -0.6752 N 0 0 0 0 0 0 2.4652 0.9924 -0.1896 C 0 0 0 0 0 0 2.5967 -0.2410 0.1753 N 0 0 0 0 0 0 3.8817 -0.5239 -0.1073 N 0 0 0 0 0 0 4.2687 -1.4358 0.0874 H 0 0 0 0 0 0 4.5889 0.4952 -0.6130 C 0 0 0 0 0 0 6.2089 0.4481 -0.9953 S 0 0 0 0 0 0 1.1725 1.7370 -0.0723 C 0 0 0 0 0 0 0.3232 1.4986 1.0280 C 0 0 0 0 0 0 -0.8998 2.1875 1.1484 C 0 0 0 0 0 0 -1.3045 3.1252 0.1663 C 0 0 0 0 0 0 -0.4510 3.3441 -0.9406 C 0 0 0 0 0 0 0.7707 2.6556 -1.0640 C 0 0 0 0 0 0 -2.6304 3.9013 0.2643 C 0 0 0 0 0 0 -3.5086 3.5774 -0.9603 C 0 0 0 0 0 0 -3.4418 3.5497 1.5301 C 0 0 0 0 0 0 -2.3394 5.4146 0.3000 C 0 0 0 0 0 0 5.7411 7.2067 -2.1458 H 0 0 0 0 0 0 4.0997 7.3534 -2.7937 H 0 0 0 0 0 0 4.4120 7.6812 -1.0906 H 0 0 0 0 0 0 3.7078 5.9781 0.3862 H 0 0 0 0 0 0 3.2887 3.6185 0.9389 H 0 0 0 0 0 0 4.6702 2.4482 -2.9790 H 0 0 0 0 0 0 6.2231 5.4310 -3.8385 H 0 0 0 0 0 0 5.4296 4.0249 -4.5415 H 0 0 0 0 0 0 4.5775 5.5669 -4.4790 H 0 0 0 0 0 0 0.6097 0.7868 1.7893 H 0 0 0 0 0 0 -1.5109 1.9736 2.0113 H 0 0 0 0 0 0 -0.7275 4.0474 -1.7118 H 0 0 0 0 0 0 1.3977 2.8411 -1.9245 H 0 0 0 0 0 0 -3.7148 2.5082 -1.0233 H 0 0 0 0 0 0 -4.4678 4.0937 -0.9114 H 0 0 0 0 0 0 -3.0352 3.8728 -1.8965 H 0 0 0 0 0 0 -2.8886 3.7814 2.4411 H 0 0 0 0 0 0 -4.3734 4.1151 1.5729 H 0 0 0 0 0 0 -3.7115 2.4932 1.5557 H 0 0 0 0 0 0 -1.8348 5.7587 -0.6027 H 0 0 0 0 0 0 -3.2575 5.9956 0.3930 H 0 0 0 0 0 0 -1.7017 5.6715 1.1467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC02853306 > 34.6354 > 4.72927e-05 > 1 > ZINC02853306-629 $$$$ ZINC02857224 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.0053 -7.0507 -0.1814 C 0 0 0 0 0 0 -1.1520 -6.4606 0.6463 C 0 0 0 0 0 0 -1.2840 -4.9634 0.4460 C 0 0 0 0 0 0 -2.1216 -4.4561 -0.5679 C 0 0 0 0 0 0 -2.2440 -3.0654 -0.7541 C 0 0 0 0 0 0 -1.5217 -2.1667 0.0605 C 0 0 0 0 0 0 -0.6939 -2.6809 1.0867 C 0 0 0 0 0 0 -0.5722 -4.0719 1.2737 C 0 0 0 0 0 0 -1.6707 -0.6869 -0.1483 C 0 0 0 0 0 0 -2.7366 -0.2143 -0.5392 O 0 0 0 0 0 0 -0.5386 0.0116 0.0380 N 0 0 0 0 0 0 -0.3068 1.4115 -0.0563 C 0 0 0 0 0 0 -1.3465 2.3682 0.0419 C 0 0 0 0 0 0 -1.0679 3.7485 -0.0347 C 0 0 0 0 0 0 0.2637 4.1827 -0.2023 C 0 0 0 0 0 0 1.3024 3.2382 -0.2884 C 0 0 0 0 0 0 1.0287 1.8567 -0.2137 C 0 0 0 0 0 0 2.1796 0.8690 -0.3135 C 0 0 0 0 0 0 0.7482 6.2666 -0.3238 I 0 0 0 0 0 0 -2.2006 4.7526 0.0655 C 0 0 0 0 0 0 0.0742 -8.1267 -0.0262 H 0 0 0 0 0 0 -0.1610 -6.8776 -1.2466 H 0 0 0 0 0 0 0.9495 -6.6019 0.0937 H 0 0 0 0 0 0 -0.9940 -6.6701 1.7050 H 0 0 0 0 0 0 -2.0922 -6.9441 0.3776 H 0 0 0 0 0 0 -2.6760 -5.1302 -1.2051 H 0 0 0 0 0 0 -2.8948 -2.6836 -1.5289 H 0 0 0 0 0 0 -0.1575 -2.0162 1.7484 H 0 0 0 0 0 0 0.0644 -4.4533 2.0593 H 0 0 0 0 0 0 0.2699 -0.5579 0.2205 H 0 0 0 0 0 0 -2.3710 2.0582 0.1843 H 0 0 0 0 0 0 2.3162 3.5886 -0.4140 H 0 0 0 0 0 0 2.0180 0.1756 -1.1397 H 0 0 0 0 0 0 3.1270 1.3790 -0.4904 H 0 0 0 0 0 0 2.2756 0.2986 0.6106 H 0 0 0 0 0 0 -2.2467 5.3633 -0.8365 H 0 0 0 0 0 0 -3.1649 4.2582 0.1857 H 0 0 0 0 0 0 -2.0501 5.4110 0.9213 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 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC02857224 > 4.92951 > 0.000108114 > 1 > ZINC02857224-630 $$$$ ZINC02858673 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.3023 4.6767 0.2189 C 0 0 0 0 0 0 -1.1327 3.7282 0.0356 C 0 0 0 0 0 0 -1.3441 2.3353 0.0969 C 0 0 0 0 0 0 -0.2693 1.4298 -0.0783 C 0 0 0 0 0 0 1.0341 1.9392 -0.2979 C 0 0 0 0 0 0 1.2407 3.3330 -0.3571 C 0 0 0 0 0 0 0.1668 4.2266 -0.1942 C 0 0 0 0 0 0 0.5494 6.3327 -0.2961 I 0 0 0 0 0 0 2.2211 1.0078 -0.4814 C 0 0 0 0 0 0 -0.4320 0.0191 -0.0023 N 0 0 0 0 0 0 -1.5409 -0.7270 -0.1371 C 0 0 0 0 0 0 -2.6470 -0.2983 -0.4611 O 0 0 0 0 0 0 -1.3130 -2.2020 0.0297 C 0 0 0 0 0 0 -0.4042 -2.6972 0.9943 C 0 0 0 0 0 0 -0.2094 -4.0844 1.1429 C 0 0 0 0 0 0 -0.9256 -4.9965 0.3385 C 0 0 0 0 0 0 -1.8452 -4.5047 -0.6113 C 0 0 0 0 0 0 -2.0410 -3.1178 -0.7597 C 0 0 0 0 0 0 -0.7217 -6.4972 0.4964 C 0 0 0 0 0 0 0.7211 -6.9073 0.1659 C 0 0 0 0 0 0 -1.1441 -6.9780 1.8926 C 0 0 0 0 0 0 -2.4254 5.3020 -0.6657 H 0 0 0 0 0 0 -3.2352 4.1361 0.3802 H 0 0 0 0 0 0 -2.1347 5.3246 1.0795 H 0 0 0 0 0 0 -2.3442 1.9756 0.2876 H 0 0 0 0 0 0 2.2292 3.7322 -0.5296 H 0 0 0 0 0 0 2.0458 0.3241 -1.3128 H 0 0 0 0 0 0 3.1334 1.5644 -0.6979 H 0 0 0 0 0 0 2.3933 0.4244 0.4234 H 0 0 0 0 0 0 0.4103 -0.5160 0.1222 H 0 0 0 0 0 0 0.1391 -2.0218 1.6390 H 0 0 0 0 0 0 0.4871 -4.4476 1.8846 H 0 0 0 0 0 0 -2.4109 -5.1868 -1.2295 H 0 0 0 0 0 0 -2.7543 -2.7521 -1.4858 H 0 0 0 0 0 0 -1.3702 -6.9975 -0.2246 H 0 0 0 0 0 0 0.8448 -7.9890 0.2234 H 0 0 0 0 0 0 0.9908 -6.5992 -0.8448 H 0 0 0 0 0 0 1.4374 -6.4561 0.8525 H 0 0 0 0 0 0 -2.1842 -6.7194 2.0942 H 0 0 0 0 0 0 -1.0520 -8.0608 1.9801 H 0 0 0 0 0 0 -0.5338 -6.5299 2.6768 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 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 9 29 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 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 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC02858673 > 3.15786 > 0.00015673 > 1 > ZINC02858673-631 $$$$ ZINC02921925 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.7392 3.1847 -2.0460 C 0 0 0 0 0 0 0.7035 2.9245 -0.5247 C 0 0 1 0 0 0 -0.3178 3.0962 -0.1812 H 0 0 0 0 0 0 1.1758 1.5168 -0.0240 C 0 0 2 0 0 0 2.0775 1.8580 1.0920 N 0 0 0 0 0 0 2.6127 0.8529 2.0237 C 0 0 0 0 0 0 3.9526 1.3007 2.6201 C 0 0 0 0 0 0 3.8111 2.5829 3.4450 C 0 0 0 0 0 0 3.2781 3.9729 2.4091 S 0 0 0 0 0 0 2.2449 3.1837 1.1471 C 0 0 0 0 0 0 1.5564 3.8657 0.2192 N 0 3 0 0 0 0 1.4606 5.3046 0.1525 C 0 0 0 0 0 0 0.1936 5.9251 0.1980 C 0 0 0 0 0 0 0.1005 7.3272 0.0974 C 0 0 0 0 0 0 1.2661 8.1030 -0.0575 C 0 0 0 0 0 0 2.5282 7.4800 -0.1161 C 0 0 0 0 0 0 2.6282 6.0786 -0.0163 C 0 0 0 0 0 0 1.9072 0.7117 -1.1192 C 0 0 0 0 0 0 3.3082 0.8312 -1.2982 C 0 0 0 0 0 0 3.9699 0.1072 -2.3076 C 0 0 0 0 0 0 3.2591 -0.7454 -3.1715 C 0 0 0 0 0 0 1.8579 -0.8571 -3.0130 C 0 0 0 0 0 0 1.1928 -0.1337 -2.0050 C 0 0 0 0 0 0 -0.1535 -0.2429 -1.9018 F 0 0 0 0 0 0 3.9916 -1.4120 -4.1273 O 0 0 0 0 0 0 3.3088 -2.2951 -5.0071 C 0 0 0 0 0 0 0.0234 0.8412 0.4345 O 0 0 0 0 0 0 0.1261 2.4618 -2.5854 H 0 0 0 0 0 0 0.3415 4.1715 -2.2863 H 0 0 0 0 0 0 1.7515 3.1367 -2.4494 H 0 0 0 0 0 0 1.8802 0.6880 2.8150 H 0 0 0 0 0 0 2.7287 -0.0990 1.5039 H 0 0 0 0 0 0 4.3404 0.5064 3.2600 H 0 0 0 0 0 0 4.6948 1.4397 1.8325 H 0 0 0 0 0 0 3.0858 2.4403 4.2477 H 0 0 0 0 0 0 4.7580 2.8424 3.9213 H 0 0 0 0 0 0 -0.7109 5.3466 0.3176 H 0 0 0 0 0 0 -0.8652 7.8126 0.1389 H 0 0 0 0 0 0 1.1917 9.1798 -0.1341 H 0 0 0 0 0 0 3.4187 8.0812 -0.2401 H 0 0 0 0 0 0 3.6013 5.6120 -0.0718 H 0 0 0 0 0 0 3.9071 1.4796 -0.6763 H 0 0 0 0 0 0 5.0404 0.2040 -2.4304 H 0 0 0 0 0 0 1.2662 -1.4891 -3.6583 H 0 0 0 0 0 0 2.8181 -3.1025 -4.4619 H 0 0 0 0 0 0 2.5709 -1.7656 -5.6113 H 0 0 0 0 0 0 4.0271 -2.7492 -5.6899 H 0 0 0 0 0 0 -0.3602 0.3695 -0.3015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 27 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M CHG 1 11 1 M END > ZINC02921925 > 2_S_11_4_1_3 > 4_S_27_5_2_18 > 69.993 > 6.99761e-05 > 1 > 2_S_11_4_1_3 > 4_S_27_5_2_18 > 2_S_11_4_1_3 > 4_S_27_5_2_18 > ZINC02921925-632 $$$$ ZINC02921928 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.9556 1.0977 0.2095 C 0 0 0 0 0 0 -3.5154 2.5333 0.3047 C 0 0 2 0 0 0 -4.2761 2.6463 -0.4693 H 0 0 0 0 0 0 -2.4924 3.7142 0.1851 C 0 0 1 0 0 0 -2.8768 4.5881 1.3091 N 0 0 0 0 0 0 -2.3345 5.9439 1.4898 C 0 0 0 0 0 0 -2.3464 6.3587 2.9661 C 0 0 0 0 0 0 -3.7677 6.4122 3.5333 C 0 0 0 0 0 0 -4.5457 4.7741 3.5068 S 0 0 0 0 0 0 -3.8163 3.9867 2.0469 C 0 0 0 0 0 0 -4.1893 2.7818 1.5896 N 0 3 0 0 0 0 -5.2742 1.9941 2.1248 C 0 0 0 0 0 0 -5.2370 1.5711 3.4704 C 0 0 0 0 0 0 -6.2798 0.7732 3.9803 C 0 0 0 0 0 0 -7.3490 0.3922 3.1459 C 0 0 0 0 0 0 -7.3772 0.8044 1.7991 C 0 0 0 0 0 0 -6.3374 1.6025 1.2829 C 0 0 0 0 0 0 -1.0270 3.2449 0.3061 C 0 0 0 0 0 0 -0.3901 3.1631 1.5698 C 0 0 0 0 0 0 0.9414 2.7203 1.6782 C 0 0 0 0 0 0 1.6722 2.3376 0.5390 C 0 0 0 0 0 0 1.0394 2.3977 -0.7247 C 0 0 0 0 0 0 -0.2926 2.8393 -0.8366 C 0 0 0 0 0 0 -0.8754 2.8558 -2.0595 F 0 0 0 0 0 0 2.9672 1.9188 0.7436 O 0 0 0 0 0 0 3.7412 1.5403 -0.3867 C 0 0 0 0 0 0 -2.7365 4.3385 -1.0580 O 0 0 0 0 0 0 -2.2622 0.8703 1.0203 H 0 0 0 0 0 0 -3.7568 0.3589 0.2520 H 0 0 0 0 0 0 -2.4345 0.9383 -0.7351 H 0 0 0 0 0 0 -1.3193 5.9849 1.0931 H 0 0 0 0 0 0 -2.9294 6.6380 0.8947 H 0 0 0 0 0 0 -1.8871 7.3439 3.0624 H 0 0 0 0 0 0 -1.7296 5.6817 3.5590 H 0 0 0 0 0 0 -4.3815 7.1056 2.9562 H 0 0 0 0 0 0 -3.7603 6.7811 4.5602 H 0 0 0 0 0 0 -4.4180 1.8491 4.1180 H 0 0 0 0 0 0 -6.2619 0.4493 5.0120 H 0 0 0 0 0 0 -8.1491 -0.2205 3.5399 H 0 0 0 0 0 0 -8.2001 0.5056 1.1640 H 0 0 0 0 0 0 -6.3765 1.9100 0.2480 H 0 0 0 0 0 0 -0.9022 3.4296 2.4823 H 0 0 0 0 0 0 1.4172 2.6672 2.6484 H 0 0 0 0 0 0 1.5539 2.1037 -1.6273 H 0 0 0 0 0 0 3.3024 0.6856 -0.9033 H 0 0 0 0 0 0 3.8554 2.3677 -1.0884 H 0 0 0 0 0 0 4.7389 1.2484 -0.0582 H 0 0 0 0 0 0 -2.2027 3.9057 -1.7206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 27 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M CHG 1 11 1 M END > ZINC02921928 > 2_R_11_4_1_3 > 4_R_27_5_2_18 > 69.993 > 0.000126329 > 1 > 2_R_11_4_1_3 > 4_R_27_5_2_18 > 2_R_11_4_1_3 > 4_R_27_5_2_18 > ZINC02921928-633 $$$$ ZINC02965902 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.9071 1.4642 -0.5652 C 0 0 0 0 0 0 3.6465 2.1147 -0.4739 O 0 0 0 0 0 0 2.5315 1.3456 -0.2309 C 0 0 0 0 0 0 2.5506 -0.0584 -0.0477 C 0 0 0 0 0 0 1.3576 -0.7671 0.1994 C 0 0 0 0 0 0 0.1154 -0.0893 0.2685 C 0 0 0 0 0 0 0.1091 1.3108 0.0818 C 0 0 0 0 0 0 1.3000 2.0217 -0.1609 C 0 0 0 0 0 0 -1.1312 2.0355 0.1728 N 0 3 0 0 0 0 -1.7131 2.6969 -0.8349 C 0 0 0 0 0 0 -2.9236 3.1821 -0.5410 N 0 0 0 0 0 0 -3.8056 3.9656 -1.4181 C 0 0 0 0 0 0 -3.6058 3.5821 -2.8896 C 0 0 0 0 0 0 -2.1818 3.8762 -3.3725 C 0 0 0 0 0 0 -0.9651 2.8756 -2.4733 S 0 0 0 0 0 0 -3.2929 2.7824 0.8287 C 0 0 2 0 0 0 -2.0182 2.0633 1.3413 C 0 0 0 0 0 0 -4.4711 1.8488 0.7877 C 0 0 0 0 0 0 -5.6830 1.9676 1.4273 C 0 0 0 0 0 0 -6.5760 0.8909 1.1513 C 0 0 0 0 0 0 -6.0407 -0.0387 0.3005 C 0 0 0 0 0 0 -4.4263 0.3914 -0.1841 S 0 0 0 0 0 0 -3.5455 3.8762 1.6867 O 0 0 0 0 0 0 -1.0929 -0.7171 0.4911 O 0 0 0 0 0 0 -1.1039 -2.1336 0.6184 C 0 0 0 0 0 0 4.9253 0.7404 -1.3812 H 0 0 0 0 0 0 5.6809 2.2052 -0.7664 H 0 0 0 0 0 0 5.1669 0.9633 0.3684 H 0 0 0 0 0 0 3.4729 -0.6190 -0.0924 H 0 0 0 0 0 0 1.4285 -1.8366 0.3301 H 0 0 0 0 0 0 1.2822 3.0935 -0.2961 H 0 0 0 0 0 0 -4.8441 3.8071 -1.1246 H 0 0 0 0 0 0 -3.5956 5.0249 -1.2670 H 0 0 0 0 0 0 -3.8442 2.5280 -3.0418 H 0 0 0 0 0 0 -4.3140 4.1414 -3.5027 H 0 0 0 0 0 0 -2.0860 3.6693 -4.4395 H 0 0 0 0 0 0 -1.9444 4.9322 -3.2351 H 0 0 0 0 0 0 -2.2287 1.0614 1.7151 H 0 0 0 0 0 0 -1.5251 2.6195 2.1394 H 0 0 0 0 0 0 -5.9724 2.7840 2.0746 H 0 0 0 0 0 0 -7.5688 0.8378 1.5785 H 0 0 0 0 0 0 -6.5000 -0.9468 -0.0717 H 0 0 0 0 0 0 -3.8600 3.5496 2.5186 H 0 0 0 0 0 0 -0.5213 -2.4626 1.4801 H 0 0 0 0 0 0 -2.1290 -2.4738 0.7667 H 0 0 0 0 0 0 -0.7241 -2.6198 -0.2814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M CHG 1 9 1 M END > ZINC02965902 > 16_S_23_11_18_17 > 48.755 > 7.19275e-05 > 1 > 16_S_23_11_18_17 > 16_S_23_11_18_17 > ZINC02965902-634 $$$$ ZINC02965904 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.0389 -4.9361 6.5218 C 0 0 0 0 0 0 -0.1460 -4.4295 5.1980 O 0 0 0 0 0 0 -0.2363 -3.0671 5.0264 C 0 0 0 0 0 0 -0.2081 -2.1227 6.0806 C 0 0 0 0 0 0 -0.3019 -0.7427 5.8107 C 0 0 0 0 0 0 -0.4286 -0.2719 4.4802 C 0 0 0 0 0 0 -0.4624 -1.2243 3.4368 C 0 0 0 0 0 0 -0.3605 -2.6032 3.7046 C 0 0 0 0 0 0 -0.5587 -0.7912 2.0660 N 0 3 0 0 0 0 -1.5490 -1.1076 1.2222 C 0 0 0 0 0 0 -1.4189 -0.5725 0.0037 N 0 0 0 0 0 0 -2.3371 -0.7104 -1.1362 C 0 0 0 0 0 0 -3.7789 -0.9424 -0.6670 C 0 0 0 0 0 0 -3.9202 -2.2315 0.1482 C 0 0 0 0 0 0 -2.9640 -2.1368 1.6860 S 0 0 0 0 0 0 -0.1611 0.1923 -0.0644 C 0 0 1 0 0 0 0.3661 0.1284 1.3931 C 0 0 0 0 0 0 0.7847 -0.4743 -1.0242 C 0 0 0 0 0 0 1.4113 0.0653 -2.1233 C 0 0 0 0 0 0 2.2407 -0.8653 -2.8152 C 0 0 0 0 0 0 2.2376 -2.1085 -2.2416 C 0 0 0 0 0 0 1.2098 -2.1640 -0.8394 S 0 0 0 0 0 0 -0.3421 1.5537 -0.3990 O 0 0 0 0 0 0 -0.5336 1.0623 4.1454 O 0 0 0 0 0 0 -0.5706 2.0206 5.1961 C 0 0 0 0 0 0 0.8669 -4.5794 7.0141 H 0 0 0 0 0 0 -0.9077 -4.6672 7.1243 H 0 0 0 0 0 0 0.0129 -6.0244 6.4880 H 0 0 0 0 0 0 -0.1136 -2.4323 7.1113 H 0 0 0 0 0 0 -0.2744 -0.0663 6.6519 H 0 0 0 0 0 0 -0.3770 -3.3219 2.8982 H 0 0 0 0 0 0 -2.2813 0.1900 -1.7497 H 0 0 0 0 0 0 -2.0014 -1.5393 -1.7604 H 0 0 0 0 0 0 -4.1288 -0.0889 -0.0838 H 0 0 0 0 0 0 -4.4323 -0.9972 -1.5391 H 0 0 0 0 0 0 -4.9662 -2.4176 0.3970 H 0 0 0 0 0 0 -3.5777 -3.0892 -0.4326 H 0 0 0 0 0 0 1.3899 -0.2425 1.4555 H 0 0 0 0 0 0 0.3323 1.1050 1.8756 H 0 0 0 0 0 0 1.3045 1.0853 -2.4663 H 0 0 0 0 0 0 2.8018 -0.5948 -3.7001 H 0 0 0 0 0 0 2.7752 -2.9934 -2.5619 H 0 0 0 0 0 0 0.5042 1.9764 -0.4496 H 0 0 0 0 0 0 -1.4177 1.8521 5.8628 H 0 0 0 0 0 0 0.3529 2.0137 5.7771 H 0 0 0 0 0 0 -0.6823 3.0183 4.7712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M CHG 1 9 1 M END > ZINC02965904 > 16_R_23_11_18_17 > 49.4185 > 8.28721e-05 > 1 > 16_R_23_11_18_17 > 16_R_23_11_18_17 > ZINC02965904-635 $$$$ ZINC02965931 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -9.1361 3.2286 3.2665 C 0 0 0 0 0 0 -8.0068 3.6143 2.3321 C 0 0 0 0 0 0 -8.0753 3.2814 0.9662 C 0 0 0 0 0 0 -7.0261 3.6365 0.0979 C 0 0 0 0 0 0 -5.8954 4.3398 0.5797 C 0 0 0 0 0 0 -5.8272 4.6485 1.9610 C 0 0 0 0 0 0 -6.8778 4.2931 2.8280 C 0 0 0 0 0 0 -4.7578 4.7026 -0.3799 C 0 0 2 0 0 0 -3.7927 3.4955 -0.5068 C 0 0 0 0 0 0 -2.5315 3.9742 0.0670 N 0 3 0 0 0 0 -2.6557 5.2774 0.3574 C 0 0 0 0 0 0 -3.8771 5.7744 0.1273 N 0 0 0 0 0 0 -4.3138 7.1725 0.2755 C 0 0 0 0 0 0 -3.1476 8.1474 0.0724 C 0 0 0 0 0 0 -2.0423 7.9462 1.1128 C 0 0 0 0 0 0 -1.2866 6.3068 0.9463 S 0 0 0 0 0 0 -1.3106 3.2094 0.1188 C 0 0 0 0 0 0 -0.8813 2.5039 -1.0231 C 0 0 0 0 0 0 0.2942 1.7317 -0.9610 C 0 0 0 0 0 0 1.0426 1.6457 0.2301 C 0 0 0 0 0 0 0.5936 2.3477 1.3766 C 0 0 0 0 0 0 -0.5818 3.1226 1.3224 C 0 0 0 0 0 0 2.1761 0.8668 0.1916 O 0 0 0 0 0 0 2.9662 0.7630 1.3680 C 0 0 0 0 0 0 -5.2588 4.9681 -1.6725 O 0 0 0 0 0 0 -8.9634 2.2340 3.6786 H 0 0 0 0 0 0 -9.2180 3.9327 4.0953 H 0 0 0 0 0 0 -10.0922 3.2194 2.7418 H 0 0 0 0 0 0 -8.9331 2.7455 0.5822 H 0 0 0 0 0 0 -7.1044 3.3444 -0.9404 H 0 0 0 0 0 0 -4.9749 5.1541 2.3902 H 0 0 0 0 0 0 -6.8153 4.5378 3.8799 H 0 0 0 0 0 0 -3.6426 3.2023 -1.5464 H 0 0 0 0 0 0 -4.1452 2.6207 0.0416 H 0 0 0 0 0 0 -5.1032 7.3810 -0.4477 H 0 0 0 0 0 0 -4.7502 7.3090 1.2653 H 0 0 0 0 0 0 -2.7388 8.0454 -0.9344 H 0 0 0 0 0 0 -3.5215 9.1702 0.1412 H 0 0 0 0 0 0 -1.2645 8.7033 1.0000 H 0 0 0 0 0 0 -2.4425 8.0552 2.1219 H 0 0 0 0 0 0 -1.4294 2.5506 -1.9527 H 0 0 0 0 0 0 0.6333 1.1948 -1.8362 H 0 0 0 0 0 0 1.1348 2.3035 2.3102 H 0 0 0 0 0 0 -0.9125 3.6424 2.2099 H 0 0 0 0 0 0 3.8247 0.1214 1.1689 H 0 0 0 0 0 0 3.3485 1.7359 1.6798 H 0 0 0 0 0 0 2.4042 0.3147 2.1884 H 0 0 0 0 0 0 -6.1995 5.0767 -1.6109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 M CHG 1 10 1 M END > ZINC02965931 > 8_S_25_12_9_5 > 56.782 > 8.05048e-05 > 1 > 8_S_25_12_9_5 > 8_S_25_12_9_5 > ZINC02965931-636 $$$$ ZINC02966137 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.3189 7.9019 -1.6918 C 0 0 0 0 0 0 -3.9180 7.3224 -1.7088 C 0 0 0 0 0 0 -2.9983 7.7370 -2.6944 C 0 0 0 0 0 0 -1.6929 7.2085 -2.7152 C 0 0 0 0 0 0 -1.2999 6.2602 -1.7515 C 0 0 0 0 0 0 -2.2229 5.8368 -0.7727 C 0 0 0 0 0 0 -3.5275 6.3744 -0.7402 C 0 0 0 0 0 0 -1.8151 4.8943 0.2386 N 0 3 0 0 0 0 -1.3275 3.6653 0.0153 C 0 0 0 0 0 0 -1.1192 2.9507 1.1270 N 0 0 0 0 0 0 -0.7190 1.5373 1.2115 C 0 0 0 0 0 0 0.1694 1.1356 0.0274 C 0 0 0 0 0 0 -0.5653 1.2673 -1.3099 C 0 0 0 0 0 0 -1.0263 2.9905 -1.6385 S 0 0 0 0 0 0 -1.4989 3.7503 2.3078 C 0 0 2 0 0 0 -2.0758 5.0439 1.6741 C 0 0 0 0 0 0 -0.3051 4.1119 3.2070 C 0 0 0 0 0 0 1.0379 3.9272 2.7926 C 0 0 0 0 0 0 2.1093 4.2883 3.6338 C 0 0 0 0 0 0 1.8640 4.8544 4.9076 C 0 0 0 0 0 0 0.5314 5.0550 5.3122 C 0 0 0 0 0 0 -0.5392 4.6948 4.4745 C 0 0 0 0 0 0 -1.8105 4.9199 4.8848 F 0 0 0 0 0 0 2.8475 5.2371 5.7913 O 0 0 0 0 0 0 4.2049 5.0239 5.4294 C 0 0 0 0 0 0 -2.5309 3.1339 3.0506 O 0 0 0 0 0 0 -5.3377 8.8319 -1.1226 H 0 0 0 0 0 0 -5.6624 8.1172 -2.7046 H 0 0 0 0 0 0 -6.0299 7.2091 -1.2406 H 0 0 0 0 0 0 -3.2898 8.4660 -3.4390 H 0 0 0 0 0 0 -0.9938 7.5358 -3.4725 H 0 0 0 0 0 0 -0.2927 5.8696 -1.7733 H 0 0 0 0 0 0 -4.2381 6.0621 0.0113 H 0 0 0 0 0 0 -1.6202 0.9231 1.2355 H 0 0 0 0 0 0 -0.1995 1.3622 2.1544 H 0 0 0 0 0 0 0.4885 0.1002 0.1575 H 0 0 0 0 0 0 1.0833 1.7311 0.0139 H 0 0 0 0 0 0 0.0578 0.9076 -2.1303 H 0 0 0 0 0 0 -1.4673 0.6533 -1.3097 H 0 0 0 0 0 0 -3.1482 5.1377 1.8485 H 0 0 0 0 0 0 -1.5939 5.9482 2.0485 H 0 0 0 0 0 0 1.2837 3.5112 1.8275 H 0 0 0 0 0 0 3.1173 4.1251 3.2803 H 0 0 0 0 0 0 0.3303 5.4944 6.2790 H 0 0 0 0 0 0 4.4134 3.9659 5.2648 H 0 0 0 0 0 0 4.4736 5.5895 4.5363 H 0 0 0 0 0 0 4.8504 5.3635 6.2396 H 0 0 0 0 0 0 -2.6187 3.5903 3.8832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 15 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 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M CHG 1 8 1 M END > ZINC02966137 > 15_R_26_10_16_17 > 63.3375 > 8.29423e-05 > 1 > 15_R_26_10_16_17 > 15_R_26_10_16_17 > ZINC02966137-637 $$$$ ZINC02966138 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.8518 1.6782 -2.4032 C 0 0 0 0 0 0 1.8651 1.0902 -1.4137 C 0 0 0 0 0 0 2.1468 -0.1428 -0.7891 C 0 0 0 0 0 0 1.2376 -0.6965 0.1333 C 0 0 0 0 0 0 0.0398 -0.0210 0.4361 C 0 0 0 0 0 0 -0.2455 1.2070 -0.1955 C 0 0 0 0 0 0 0.6677 1.7715 -1.1110 C 0 0 0 0 0 0 -1.4501 1.9226 0.1356 N 0 3 0 0 0 0 -2.7004 1.4634 -0.0140 C 0 0 0 0 0 0 -3.6497 2.3661 0.2586 N 0 0 0 0 0 0 -5.1067 2.1778 0.1935 C 0 0 0 0 0 0 -5.4927 0.7116 0.4241 C 0 0 0 0 0 0 -4.9023 -0.2130 -0.6446 C 0 0 0 0 0 0 -3.0909 -0.2145 -0.5726 S 0 0 0 0 0 0 -3.0224 3.6577 0.5964 C 0 0 1 0 0 0 -1.5031 3.3318 0.5400 C 0 0 0 0 0 0 -3.4013 4.7290 -0.4357 C 0 0 0 0 0 0 -4.0487 5.9289 -0.0551 C 0 0 0 0 0 0 -4.3933 6.8921 -1.0226 C 0 0 0 0 0 0 -4.1087 6.6859 -2.3854 C 0 0 0 0 0 0 -3.4693 5.4840 -2.7725 C 0 0 0 0 0 0 -3.1240 4.5188 -1.8079 C 0 0 0 0 0 0 -2.5176 3.3742 -2.2037 F 0 0 0 0 0 0 -4.4834 7.6840 -3.2560 O 0 0 0 0 0 0 -4.2113 7.5129 -4.6402 C 0 0 0 0 0 0 -3.2986 4.0744 1.9224 O 0 0 0 0 0 0 3.6094 2.2634 -1.8810 H 0 0 0 0 0 0 3.3578 0.8893 -2.9616 H 0 0 0 0 0 0 2.3527 2.3270 -3.1236 H 0 0 0 0 0 0 3.0644 -0.6703 -1.0142 H 0 0 0 0 0 0 1.4636 -1.6409 0.6092 H 0 0 0 0 0 0 -0.6468 -0.4510 1.1512 H 0 0 0 0 0 0 0.4542 2.7137 -1.5947 H 0 0 0 0 0 0 -5.5811 2.8135 0.9426 H 0 0 0 0 0 0 -5.4637 2.5146 -0.7804 H 0 0 0 0 0 0 -5.1770 0.3878 1.4173 H 0 0 0 0 0 0 -6.5802 0.6234 0.4119 H 0 0 0 0 0 0 -5.2593 -1.2353 -0.5107 H 0 0 0 0 0 0 -5.2190 0.1028 -1.6398 H 0 0 0 0 0 0 -1.0163 3.4379 1.5104 H 0 0 0 0 0 0 -0.9660 3.9595 -0.1715 H 0 0 0 0 0 0 -4.3069 6.1328 0.9741 H 0 0 0 0 0 0 -4.8889 7.8053 -0.7206 H 0 0 0 0 0 0 -3.2346 5.2789 -3.8062 H 0 0 0 0 0 0 -3.1410 7.4191 -4.8285 H 0 0 0 0 0 0 -4.7280 6.6413 -5.0442 H 0 0 0 0 0 0 -4.5655 8.3870 -5.1869 H 0 0 0 0 0 0 -2.8721 4.9041 2.0903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 15 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 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M CHG 1 8 1 M END > ZINC02966138 > 15_S_26_10_16_17 > 58.7882 > 7.68645e-05 > 1 > 15_S_26_10_16_17 > 15_S_26_10_16_17 > ZINC02966138-638 $$$$ ZINC02966221 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.9084 2.2535 3.6949 C 0 0 0 0 0 0 3.3784 1.8470 2.4391 O 0 0 0 0 0 0 4.2585 1.6365 1.3974 C 0 0 0 0 0 0 5.6579 1.8445 1.4862 C 0 0 0 0 0 0 6.4906 1.5818 0.3798 C 0 0 0 0 0 0 5.9438 1.1036 -0.8262 C 0 0 0 0 0 0 4.5565 0.8934 -0.9317 C 0 0 0 0 0 0 3.7269 1.1760 0.1715 C 0 0 0 0 0 0 2.3138 0.9365 0.0595 N 0 3 0 0 0 0 1.3709 1.8935 0.0850 C 0 0 0 0 0 0 1.6285 3.3800 0.1637 C 0 0 0 0 0 0 0.3253 4.1366 0.4712 C 0 0 0 0 0 0 -0.8496 3.5658 -0.3325 C 0 0 0 0 0 0 -1.1120 2.1053 0.0515 C 0 0 0 0 0 0 0.1457 1.3485 0.0114 N 0 0 0 0 0 0 0.1984 -0.1190 -0.0963 C 0 0 2 0 0 0 1.7175 -0.3991 -0.0165 C 0 0 0 0 0 0 -0.3766 -0.5858 -1.4405 C 0 0 0 0 0 0 0.1506 -0.0709 -2.6505 C 0 0 0 0 0 0 -0.3672 -0.4836 -3.8942 C 0 0 0 0 0 0 -1.4216 -1.4120 -3.9471 C 0 0 0 0 0 0 -1.9607 -1.9251 -2.7544 C 0 0 0 0 0 0 -1.4452 -1.5152 -1.5084 C 0 0 0 0 0 0 -1.9173 -1.8058 -5.1412 F 0 0 0 0 0 0 -0.4047 -0.7775 0.9982 O 0 0 0 0 0 0 4.4045 3.2227 3.6249 H 0 0 0 0 0 0 3.0958 2.3528 4.4147 H 0 0 0 0 0 0 4.6093 1.5173 4.0915 H 0 0 0 0 0 0 6.1237 2.2000 2.3937 H 0 0 0 0 0 0 7.5576 1.7419 0.4602 H 0 0 0 0 0 0 6.5925 0.8980 -1.6672 H 0 0 0 0 0 0 4.1423 0.5254 -1.8593 H 0 0 0 0 0 0 2.3753 3.6133 0.9221 H 0 0 0 0 0 0 2.0337 3.7119 -0.7935 H 0 0 0 0 0 0 0.1042 4.0657 1.5376 H 0 0 0 0 0 0 0.4531 5.1990 0.2571 H 0 0 0 0 0 0 -1.7460 4.1568 -0.1378 H 0 0 0 0 0 0 -0.6564 3.6478 -1.4033 H 0 0 0 0 0 0 -1.8506 1.6538 -0.6121 H 0 0 0 0 0 0 -1.5142 2.0446 1.0637 H 0 0 0 0 0 0 1.9916 -0.9600 0.8782 H 0 0 0 0 0 0 2.0950 -0.9424 -0.8836 H 0 0 0 0 0 0 0.9564 0.6485 -2.6429 H 0 0 0 0 0 0 0.0369 -0.0911 -4.8168 H 0 0 0 0 0 0 -2.7768 -2.6325 -2.8029 H 0 0 0 0 0 0 -1.9006 -1.9211 -0.6164 H 0 0 0 0 0 0 -0.3391 -1.7137 0.8721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 9 1 M END > ZINC02966221 > 16_R_25_15_17_18 > 67.0107 > 6.34931e-05 > 1 > 16_R_25_15_17_18 > 16_R_25_15_17_18 > ZINC02966221-639 $$$$ ZINC02966222 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 7.6951 0.0642 2.4233 C 0 0 0 0 0 0 6.4685 0.7450 2.1884 O 0 0 0 0 0 0 6.0120 1.6180 3.1544 C 0 0 0 0 0 0 6.7126 1.9157 4.3503 C 0 0 0 0 0 0 6.1631 2.8024 5.2980 C 0 0 0 0 0 0 4.9083 3.3994 5.0720 C 0 0 0 0 0 0 4.2004 3.1160 3.8893 C 0 0 0 0 0 0 4.7636 2.2437 2.9368 C 0 0 0 0 0 0 4.0215 1.9442 1.7425 N 0 3 0 0 0 0 4.3929 2.3004 0.5012 C 0 0 0 0 0 0 5.6054 3.1304 0.1501 C 0 0 0 0 0 0 5.8709 3.0817 -1.3640 C 0 0 0 0 0 0 4.5642 3.1908 -2.1595 C 0 0 0 0 0 0 3.6431 2.0037 -1.8568 C 0 0 0 0 0 0 3.5197 1.8296 -0.4040 N 0 0 0 0 0 0 2.4141 1.0892 0.2265 C 0 0 1 0 0 0 2.7993 1.1375 1.7237 C 0 0 0 0 0 0 1.0755 1.7985 -0.0198 C 0 0 0 0 0 0 -0.0164 1.1321 -0.6311 C 0 0 0 0 0 0 -1.2345 1.8056 -0.8521 C 0 0 0 0 0 0 -1.3789 3.1511 -0.4710 C 0 0 0 0 0 0 -0.3016 3.8264 0.1288 C 0 0 0 0 0 0 0.9180 3.1568 0.3510 C 0 0 0 0 0 0 -2.5476 3.7957 -0.6839 F 0 0 0 0 0 0 2.3725 -0.2717 -0.1494 O 0 0 0 0 0 0 7.9045 -0.6019 1.5862 H 0 0 0 0 0 0 8.5304 0.7614 2.5043 H 0 0 0 0 0 0 7.6475 -0.5480 3.3252 H 0 0 0 0 0 0 7.6730 1.4737 4.5719 H 0 0 0 0 0 0 6.7059 3.0200 6.2083 H 0 0 0 0 0 0 4.4918 4.0728 5.8092 H 0 0 0 0 0 0 3.2374 3.5761 3.7214 H 0 0 0 0 0 0 5.4220 4.1597 0.4621 H 0 0 0 0 0 0 6.4891 2.7886 0.6882 H 0 0 0 0 0 0 6.5572 3.8816 -1.6468 H 0 0 0 0 0 0 6.3731 2.1465 -1.6173 H 0 0 0 0 0 0 4.0574 4.1310 -1.9358 H 0 0 0 0 0 0 4.7879 3.2111 -3.2273 H 0 0 0 0 0 0 4.0561 1.0853 -2.2763 H 0 0 0 0 0 0 2.6607 2.1465 -2.3091 H 0 0 0 0 0 0 2.0270 1.5909 2.3461 H 0 0 0 0 0 0 3.0218 0.1493 2.1289 H 0 0 0 0 0 0 0.0569 0.1038 -0.9554 H 0 0 0 0 0 0 -2.0648 1.2954 -1.3202 H 0 0 0 0 0 0 -0.4211 4.8624 0.4135 H 0 0 0 0 0 0 1.7290 3.7048 0.8081 H 0 0 0 0 0 0 1.6446 -0.6924 0.2864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 9 1 M END > ZINC02966222 > 16_S_25_15_17_18 > 67.0107 > 5.80136e-05 > 1 > 16_S_25_15_17_18 > 16_S_25_15_17_18 > ZINC02966222-640 $$$$ ZINC02966322 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.7643 -4.3339 -1.4860 C 0 0 0 0 0 0 -4.6935 -3.1910 -0.6446 O 0 0 0 0 0 0 -3.5139 -2.4852 -0.5939 C 0 0 0 0 0 0 -3.4934 -1.3482 0.2389 C 0 0 0 0 0 0 -2.3335 -0.5594 0.3582 C 0 0 0 0 0 0 -1.1744 -0.9188 -0.3569 C 0 0 0 0 0 0 -1.1795 -2.0452 -1.2035 C 0 0 0 0 0 0 -2.3452 -2.8283 -1.3193 C 0 0 0 0 0 0 0.0110 -0.1073 -0.2509 N 0 3 0 0 0 0 1.2138 -0.5600 0.1453 C 0 0 0 0 0 0 1.5454 -1.9951 0.4804 C 0 0 0 0 0 0 2.8682 -2.0730 1.2596 C 0 0 0 0 0 0 3.9220 -1.1452 0.6433 C 0 0 0 0 0 0 3.4729 0.3176 0.7284 C 0 0 0 0 0 0 2.0969 0.4499 0.2281 N 0 0 0 0 0 0 1.4903 1.7462 -0.1282 C 0 0 2 0 0 0 0.0195 1.3527 -0.3849 C 0 0 0 0 0 0 2.0775 2.3862 -1.3926 C 0 0 0 0 0 0 2.8264 1.6318 -2.3308 C 0 0 0 0 0 0 3.3429 2.2411 -3.4918 C 0 0 0 0 0 0 3.1110 3.6056 -3.7386 C 0 0 0 0 0 0 2.3560 4.3616 -2.8252 C 0 0 0 0 0 0 1.8384 3.7564 -1.6627 C 0 0 0 0 0 0 3.6065 4.1857 -4.8542 F 0 0 0 0 0 0 1.4900 2.6639 0.9429 O 0 0 0 0 0 0 -5.7604 -4.7711 -1.4152 H 0 0 0 0 0 0 -4.5942 -4.0718 -2.5311 H 0 0 0 0 0 0 -4.0478 -5.0984 -1.1827 H 0 0 0 0 0 0 -4.3847 -1.0828 0.7907 H 0 0 0 0 0 0 -2.3483 0.3041 1.0074 H 0 0 0 0 0 0 -0.3060 -2.3117 -1.7799 H 0 0 0 0 0 0 -2.3241 -3.6859 -1.9755 H 0 0 0 0 0 0 0.7404 -2.4497 1.0607 H 0 0 0 0 0 0 1.6367 -2.5616 -0.4473 H 0 0 0 0 0 0 3.2300 -3.1026 1.2757 H 0 0 0 0 0 0 2.6997 -1.7937 2.3011 H 0 0 0 0 0 0 4.1185 -1.4240 -0.3932 H 0 0 0 0 0 0 4.8674 -1.2644 1.1754 H 0 0 0 0 0 0 4.1485 0.9669 0.1701 H 0 0 0 0 0 0 3.4919 0.6561 1.7655 H 0 0 0 0 0 0 -0.3203 1.6375 -1.3817 H 0 0 0 0 0 0 -0.6579 1.8023 0.3422 H 0 0 0 0 0 0 3.0186 0.5787 -2.1879 H 0 0 0 0 0 0 3.9180 1.6670 -4.2048 H 0 0 0 0 0 0 2.1731 5.4080 -3.0268 H 0 0 0 0 0 0 1.2460 4.3619 -0.9902 H 0 0 0 0 0 0 2.1116 3.3531 0.7488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 9 1 M END > ZINC02966322 > 16_R_25_15_17_18 > 61.6109 > 0.000105162 > 1 > 16_R_25_15_17_18 > 16_R_25_15_17_18 > ZINC02966322-641 $$$$ ZINC02966323 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.9951 2.5458 -7.3001 C 0 0 0 0 0 0 6.0906 3.3848 -6.1571 O 0 0 0 0 0 0 5.2390 3.1543 -5.1017 C 0 0 0 0 0 0 5.3761 4.0009 -3.9832 C 0 0 0 0 0 0 4.5499 3.8466 -2.8540 C 0 0 0 0 0 0 3.5678 2.8373 -2.8457 C 0 0 0 0 0 0 3.4254 1.9716 -3.9488 C 0 0 0 0 0 0 4.2558 2.1333 -5.0757 C 0 0 0 0 0 0 2.7299 2.6659 -1.6868 N 0 3 0 0 0 0 1.9350 3.6203 -1.1709 C 0 0 0 0 0 0 1.8290 5.0414 -1.6723 C 0 0 0 0 0 0 0.5642 5.7145 -1.1155 C 0 0 0 0 0 0 0.3816 5.3901 0.3720 C 0 0 0 0 0 0 0.1783 3.8851 0.5779 C 0 0 0 0 0 0 1.2164 3.1350 -0.1439 N 0 0 0 0 0 0 1.5021 1.7099 0.1068 C 0 0 1 0 0 0 2.5017 1.3789 -1.0225 C 0 0 0 0 0 0 2.1549 1.4318 1.4668 C 0 0 0 0 0 0 2.7861 2.4585 2.2135 C 0 0 0 0 0 0 3.3913 2.1742 3.4540 C 0 0 0 0 0 0 3.3852 0.8629 3.9611 C 0 0 0 0 0 0 2.7777 -0.1679 3.2232 C 0 0 0 0 0 0 2.1709 0.1123 1.9827 C 0 0 0 0 0 0 3.9681 0.5939 5.1503 F 0 0 0 0 0 0 0.3757 0.8830 -0.0864 O 0 0 0 0 0 0 6.1985 1.5039 -7.0492 H 0 0 0 0 0 0 5.0135 2.6204 -7.7698 H 0 0 0 0 0 0 6.7360 2.8565 -8.0370 H 0 0 0 0 0 0 6.1329 4.7733 -3.9973 H 0 0 0 0 0 0 4.6917 4.4967 -2.0036 H 0 0 0 0 0 0 2.6799 1.1897 -3.9526 H 0 0 0 0 0 0 4.1213 1.4620 -5.9111 H 0 0 0 0 0 0 2.7091 5.5971 -1.3458 H 0 0 0 0 0 0 1.8174 5.0639 -2.7635 H 0 0 0 0 0 0 -0.3103 5.3757 -1.6737 H 0 0 0 0 0 0 0.6212 6.7941 -1.2655 H 0 0 0 0 0 0 -0.4861 5.9280 0.7578 H 0 0 0 0 0 0 1.2389 5.7414 0.9485 H 0 0 0 0 0 0 -0.7943 3.5812 0.1880 H 0 0 0 0 0 0 0.1887 3.6311 1.6386 H 0 0 0 0 0 0 3.4447 0.9840 -0.6417 H 0 0 0 0 0 0 2.0957 0.6555 -1.7307 H 0 0 0 0 0 0 2.8254 3.4771 1.8568 H 0 0 0 0 0 0 3.8685 2.9580 4.0255 H 0 0 0 0 0 0 2.7860 -1.1757 3.6147 H 0 0 0 0 0 0 1.7292 -0.7071 1.4320 H 0 0 0 0 0 0 0.0840 0.5700 0.7598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 9 1 M END > ZINC02966323 > 16_S_25_15_17_18 > 61.452 > 9.86852e-05 > 1 > 16_S_25_15_17_18 > 16_S_25_15_17_18 > ZINC02966323-642 $$$$ ZINC02966333 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.7654 -4.3350 -1.4800 C 0 0 0 0 0 0 -4.6944 -3.1909 -0.6403 O 0 0 0 0 0 0 -3.5146 -2.4852 -0.5908 C 0 0 0 0 0 0 -3.4938 -1.3471 0.2404 C 0 0 0 0 0 0 -2.3337 -0.5582 0.3584 C 0 0 0 0 0 0 -1.1748 -0.9189 -0.3563 C 0 0 0 0 0 0 -1.1802 -2.0466 -1.2014 C 0 0 0 0 0 0 -2.3461 -2.8295 -1.3158 C 0 0 0 0 0 0 0.0107 -0.1075 -0.2517 N 0 3 0 0 0 0 1.2136 -0.5598 0.1449 C 0 0 0 0 0 0 1.5450 -1.9944 0.4821 C 0 0 0 0 0 0 2.8681 -2.0714 1.2609 C 0 0 0 0 0 0 3.9219 -1.1446 0.6429 C 0 0 0 0 0 0 3.4730 0.3184 0.7260 C 0 0 0 0 0 0 2.0969 0.4502 0.2260 N 0 0 0 0 0 0 1.4904 1.7459 -0.1323 C 0 0 2 0 0 0 0.0194 1.3524 -0.3879 C 0 0 0 0 0 0 2.0772 2.3835 -1.3980 C 0 0 0 0 0 0 2.8255 1.6273 -2.3349 C 0 0 0 0 0 0 3.3418 2.2340 -3.4972 C 0 0 0 0 0 0 3.1101 3.5986 -3.7465 C 0 0 0 0 0 0 2.3553 4.3565 -2.8338 C 0 0 0 0 0 0 1.8383 3.7532 -1.6702 C 0 0 0 0 0 0 3.7412 4.3353 -5.1700 Cl 0 0 0 0 0 0 1.4908 2.6654 0.9372 O 0 0 0 0 0 0 -5.7615 -4.7720 -1.4085 H 0 0 0 0 0 0 -4.5954 -4.0746 -2.5256 H 0 0 0 0 0 0 -4.0489 -5.0992 -1.1757 H 0 0 0 0 0 0 -4.3850 -1.0807 0.7919 H 0 0 0 0 0 0 -2.3483 0.3061 1.0064 H 0 0 0 0 0 0 -0.3069 -2.3140 -1.7774 H 0 0 0 0 0 0 -2.3252 -3.6881 -1.9708 H 0 0 0 0 0 0 0.7401 -2.4480 1.0633 H 0 0 0 0 0 0 1.6359 -2.5623 -0.4448 H 0 0 0 0 0 0 3.2298 -3.1010 1.2784 H 0 0 0 0 0 0 2.7000 -1.7905 2.3021 H 0 0 0 0 0 0 4.1179 -1.4249 -0.3933 H 0 0 0 0 0 0 4.8674 -1.2631 1.1748 H 0 0 0 0 0 0 4.1485 0.9668 0.1665 H 0 0 0 0 0 0 3.4924 0.6584 1.7626 H 0 0 0 0 0 0 -0.3207 1.6358 -1.3850 H 0 0 0 0 0 0 -0.6576 1.8031 0.3389 H 0 0 0 0 0 0 3.0173 0.5744 -2.1900 H 0 0 0 0 0 0 3.9162 1.6556 -4.2076 H 0 0 0 0 0 0 2.1708 5.4030 -3.0344 H 0 0 0 0 0 0 1.2462 4.3597 -0.9984 H 0 0 0 0 0 0 2.1121 3.3544 0.7413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 9 1 M END > ZINC02966333 > 16_R_25_15_17_18 > 61.7935 > 9.71502e-05 > 1 > 16_R_25_15_17_18 > 16_R_25_15_17_18 > ZINC02966333-643 $$$$ ZINC02966335 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 5.9928 2.5447 -7.3014 C 0 0 0 0 0 0 6.0881 3.3847 -6.1591 O 0 0 0 0 0 0 5.2372 3.1542 -5.1031 C 0 0 0 0 0 0 5.3741 4.0019 -3.9854 C 0 0 0 0 0 0 4.5486 3.8476 -2.8556 C 0 0 0 0 0 0 3.5674 2.8374 -2.8461 C 0 0 0 0 0 0 3.4254 1.9707 -3.9484 C 0 0 0 0 0 0 4.2550 2.1323 -5.0759 C 0 0 0 0 0 0 2.7304 2.6660 -1.6865 N 0 3 0 0 0 0 1.9348 3.6201 -1.1709 C 0 0 0 0 0 0 1.8271 5.0407 -1.6734 C 0 0 0 0 0 0 0.5620 5.7130 -1.1162 C 0 0 0 0 0 0 0.3808 5.3896 0.3716 C 0 0 0 0 0 0 0.1790 3.8845 0.5789 C 0 0 0 0 0 0 1.2173 3.1349 -0.1431 N 0 0 0 0 0 0 1.5048 1.7104 0.1087 C 0 0 1 0 0 0 2.5038 1.3794 -1.0211 C 0 0 0 0 0 0 2.1591 1.4344 1.4683 C 0 0 0 0 0 0 2.7898 2.4624 2.2132 C 0 0 0 0 0 0 3.3964 2.1804 3.4533 C 0 0 0 0 0 0 3.3923 0.8693 3.9620 C 0 0 0 0 0 0 2.7851 -0.1632 3.2253 C 0 0 0 0 0 0 2.1770 0.1155 1.9853 C 0 0 0 0 0 0 4.1371 0.5287 5.4775 Cl 0 0 0 0 0 0 0.3791 0.8821 -0.0826 O 0 0 0 0 0 0 6.7330 2.8556 -8.0389 H 0 0 0 0 0 0 6.1973 1.5032 -7.0498 H 0 0 0 0 0 0 5.0108 2.6181 -7.7707 H 0 0 0 0 0 0 6.1300 4.7749 -4.0005 H 0 0 0 0 0 0 4.6902 4.4985 -2.0058 H 0 0 0 0 0 0 2.6806 1.1880 -3.9512 H 0 0 0 0 0 0 4.1208 1.4601 -5.9106 H 0 0 0 0 0 0 2.7069 5.5975 -1.3480 H 0 0 0 0 0 0 1.8146 5.0623 -2.7647 H 0 0 0 0 0 0 -0.3126 5.3730 -1.6735 H 0 0 0 0 0 0 0.6178 6.7925 -1.2671 H 0 0 0 0 0 0 -0.4871 5.9270 0.7577 H 0 0 0 0 0 0 1.2382 5.7421 0.9473 H 0 0 0 0 0 0 -0.7935 3.5794 0.1899 H 0 0 0 0 0 0 0.1905 3.6313 1.6398 H 0 0 0 0 0 0 3.4474 0.9856 -0.6407 H 0 0 0 0 0 0 2.0979 0.6551 -1.7284 H 0 0 0 0 0 0 2.8274 3.4807 1.8551 H 0 0 0 0 0 0 3.8726 2.9677 4.0214 H 0 0 0 0 0 0 2.7933 -1.1718 3.6152 H 0 0 0 0 0 0 1.7356 -0.7047 1.4355 H 0 0 0 0 0 0 0.0890 0.5692 0.7641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 25 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 9 1 M END > ZINC02966335 > 16_S_25_15_17_18 > 61.6343 > 5.69099e-05 > 1 > 16_S_25_15_17_18 > 16_S_25_15_17_18 > ZINC02966335-644 $$$$ ZINC02966413 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.2964 10.0216 6.8103 C 0 0 0 0 0 0 1.3149 10.0330 5.8200 O 0 0 0 0 0 0 1.0244 9.5240 4.5749 C 0 0 0 0 0 0 2.0529 9.5665 3.6160 C 0 0 0 0 0 0 1.8500 9.0703 2.3148 C 0 0 0 0 0 0 0.6008 8.5241 1.9381 C 0 0 0 0 0 0 -0.4291 8.4647 2.9084 C 0 0 0 0 0 0 -0.2228 8.9634 4.2099 C 0 0 0 0 0 0 0.4095 7.9766 0.5196 C 0 0 1 0 0 0 0.9842 6.5461 0.4380 C 0 0 0 0 0 0 -0.1805 5.7096 0.1316 N 0 3 0 0 0 0 -1.2747 6.4655 -0.0708 C 0 0 0 0 0 0 -0.9995 7.7643 0.1406 N 0 0 0 0 0 0 -1.9425 8.8678 -0.0929 C 0 0 0 0 0 0 -3.3798 8.3359 -0.0951 C 0 0 0 0 0 0 -3.5039 7.1117 -1.0099 C 0 0 0 0 0 0 -2.6301 5.9545 -0.4996 C 0 0 0 0 0 0 -0.1154 4.2866 -0.0858 C 0 0 0 0 0 0 0.8554 3.7558 -0.9613 C 0 0 0 0 0 0 0.9259 2.3621 -1.1593 C 0 0 0 0 0 0 0.0387 1.5050 -0.4789 C 0 0 0 0 0 0 -0.9198 2.0387 0.4049 C 0 0 0 0 0 0 -0.9976 3.4313 0.6073 C 0 0 0 0 0 0 0.1283 -0.1972 -0.7241 Cl 0 0 0 0 0 0 1.1158 8.7592 -0.4169 O 0 0 0 0 0 0 0.6822 10.4664 7.7277 H 0 0 0 0 0 0 -0.5694 10.6079 6.4996 H 0 0 0 0 0 0 -0.0199 9.0047 7.0459 H 0 0 0 0 0 0 3.0120 9.9840 3.8907 H 0 0 0 0 0 0 2.6761 9.1083 1.6180 H 0 0 0 0 0 0 -1.3942 8.0362 2.6829 H 0 0 0 0 0 0 -1.0363 8.9032 4.9179 H 0 0 0 0 0 0 1.4365 6.2255 1.3777 H 0 0 0 0 0 0 1.7356 6.4507 -0.3467 H 0 0 0 0 0 0 -1.8149 9.6472 0.6593 H 0 0 0 0 0 0 -1.7072 9.3175 -1.0587 H 0 0 0 0 0 0 -3.6965 8.0896 0.9197 H 0 0 0 0 0 0 -4.0544 9.1201 -0.4429 H 0 0 0 0 0 0 -4.5448 6.7902 -1.0765 H 0 0 0 0 0 0 -3.2036 7.3815 -2.0239 H 0 0 0 0 0 0 -3.1160 5.4835 0.3559 H 0 0 0 0 0 0 -2.5259 5.1929 -1.2744 H 0 0 0 0 0 0 1.5413 4.3990 -1.4939 H 0 0 0 0 0 0 1.6608 1.9434 -1.8331 H 0 0 0 0 0 0 -1.5892 1.3718 0.9304 H 0 0 0 0 0 0 -1.7237 3.8240 1.3037 H 0 0 0 0 0 0 1.3299 9.5887 -0.0095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 11 1 M END > ZINC02966413 > 9_R_25_13_10_6 > 61.1351 > 8.90711e-05 > 1 > 9_R_25_13_10_6 > 9_R_25_13_10_6 > ZINC02966413-645 $$$$ ZINC02966414 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 6.6434 4.7642 -6.6328 C 0 0 0 0 0 0 7.0770 4.0237 -5.5007 O 0 0 0 0 0 0 6.3943 4.1778 -4.3159 C 0 0 0 0 0 0 6.8623 3.4403 -3.2130 C 0 0 0 0 0 0 6.2294 3.5329 -1.9595 C 0 0 0 0 0 0 5.1106 4.3788 -1.7774 C 0 0 0 0 0 0 4.6282 5.1076 -2.8917 C 0 0 0 0 0 0 5.2649 5.0134 -4.1451 C 0 0 0 0 0 0 4.4296 4.4509 -0.4065 C 0 0 2 0 0 0 3.4671 3.2546 -0.2462 C 0 0 0 0 0 0 2.1439 3.8744 -0.1223 N 0 3 0 0 0 0 2.2435 5.2153 -0.0830 C 0 0 0 0 0 0 3.5212 5.6009 -0.2445 N 0 0 0 0 0 0 3.9939 6.9897 -0.1501 C 0 0 0 0 0 0 2.8244 7.9562 -0.3666 C 0 0 0 0 0 0 1.6301 7.5683 0.5134 C 0 0 0 0 0 0 1.0986 6.1765 0.1347 C 0 0 0 0 0 0 0.9258 3.1359 0.0957 C 0 0 0 0 0 0 -0.1952 3.3763 -0.7262 C 0 0 0 0 0 0 -1.3795 2.6403 -0.5210 C 0 0 0 0 0 0 -1.4394 1.6654 0.4943 C 0 0 0 0 0 0 -0.3133 1.4200 1.3043 C 0 0 0 0 0 0 0.8752 2.1509 1.1047 C 0 0 0 0 0 0 -2.8896 0.7702 0.7420 Cl 0 0 0 0 0 0 5.3819 4.3561 0.6294 O 0 0 0 0 0 0 5.6250 4.4974 -6.9181 H 0 0 0 0 0 0 6.7000 5.8386 -6.4531 H 0 0 0 0 0 0 7.2916 4.5383 -7.4797 H 0 0 0 0 0 0 7.7186 2.7917 -3.3385 H 0 0 0 0 0 0 6.6145 2.9330 -1.1463 H 0 0 0 0 0 0 3.7633 5.7497 -2.8159 H 0 0 0 0 0 0 4.8678 5.5899 -4.9676 H 0 0 0 0 0 0 3.6927 2.6634 0.6422 H 0 0 0 0 0 0 3.4866 2.5867 -1.1086 H 0 0 0 0 0 0 4.4232 7.1361 0.8421 H 0 0 0 0 0 0 4.7917 7.1733 -0.8710 H 0 0 0 0 0 0 3.1438 8.9703 -0.1203 H 0 0 0 0 0 0 2.5352 7.9748 -1.4186 H 0 0 0 0 0 0 1.9317 7.5754 1.5623 H 0 0 0 0 0 0 0.8332 8.3083 0.4213 H 0 0 0 0 0 0 0.4288 5.8061 0.9128 H 0 0 0 0 0 0 0.5186 6.2483 -0.7863 H 0 0 0 0 0 0 -0.1578 4.1055 -1.5220 H 0 0 0 0 0 0 -2.2458 2.8138 -1.1444 H 0 0 0 0 0 0 -0.3672 0.6674 2.0789 H 0 0 0 0 0 0 1.7284 1.9523 1.7374 H 0 0 0 0 0 0 6.2383 4.5346 0.2627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 25 47 1 0 0 0 M CHG 1 11 1 M END > ZINC02966414 > 9_S_25_13_10_6 > 61.1351 > 8.52523e-05 > 1 > 9_S_25_13_10_6 > 9_S_25_13_10_6 > ZINC02966414-646 $$$$ ZINC02966426 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -2.4148 -6.5721 -2.4192 C 0 0 0 0 0 0 -2.9209 -7.3422 -3.4855 C 0 0 0 0 0 0 -4.2338 -7.1302 -3.9503 C 0 0 0 0 0 0 -5.0429 -6.1434 -3.3535 C 0 0 0 0 0 0 -4.5437 -5.3680 -2.2876 C 0 0 0 0 0 0 -3.2330 -5.5937 -1.8164 C 0 0 0 0 0 0 -2.7128 -4.7925 -0.7375 N 0 3 0 0 0 0 -2.2333 -5.2848 0.4190 C 0 0 0 0 0 0 -2.0965 -6.7496 0.7620 C 0 0 0 0 0 0 -1.8993 -6.9311 2.2757 C 0 0 0 0 0 0 -0.9068 -5.8999 2.8258 C 0 0 0 0 0 0 -1.4460 -4.4771 2.6428 C 0 0 0 0 0 0 -1.9030 -4.2880 1.2583 N 0 0 0 0 0 0 -2.1685 -2.9611 0.6727 C 0 0 2 0 0 0 -2.8031 -3.3298 -0.6855 C 0 0 0 0 0 0 -0.9108 -2.1194 0.4371 C 0 0 0 0 0 0 0.3832 -2.6964 0.4216 C 0 0 0 0 0 0 1.5195 -1.8996 0.1825 C 0 0 0 0 0 0 1.3847 -0.5209 -0.0578 C 0 0 0 0 0 0 0.0965 0.0692 -0.0394 C 0 0 0 0 0 0 -1.0372 -0.7317 0.1893 C 0 0 0 0 0 0 -0.0779 1.4156 -0.2539 O 0 0 0 0 0 0 1.1100 2.1924 -0.1263 C 0 0 0 0 0 0 2.2600 1.5048 -0.8797 C 0 0 0 0 0 0 2.5119 0.2266 -0.3036 O 0 0 0 0 0 0 -3.1338 -2.2284 1.3941 O 0 0 0 0 0 0 -4.8480 -8.0753 -5.2523 Cl 0 0 0 0 0 0 -1.3993 -6.7318 -2.0878 H 0 0 0 0 0 0 -2.3040 -8.0947 -3.9571 H 0 0 0 0 0 0 -6.0482 -5.9850 -3.7191 H 0 0 0 0 0 0 -5.1792 -4.6179 -1.8391 H 0 0 0 0 0 0 -1.2338 -7.1565 0.2328 H 0 0 0 0 0 0 -2.9745 -7.3059 0.4287 H 0 0 0 0 0 0 -1.5517 -7.9440 2.4865 H 0 0 0 0 0 0 -2.8572 -6.8257 2.7880 H 0 0 0 0 0 0 0.0642 -6.0050 2.3390 H 0 0 0 0 0 0 -0.7373 -6.0881 3.8874 H 0 0 0 0 0 0 -0.6891 -3.7357 2.9019 H 0 0 0 0 0 0 -2.2950 -4.3090 3.3071 H 0 0 0 0 0 0 -3.8447 -3.0128 -0.7500 H 0 0 0 0 0 0 -2.2658 -2.8925 -1.5285 H 0 0 0 0 0 0 0.5362 -3.7531 0.5839 H 0 0 0 0 0 0 2.5053 -2.3433 0.1700 H 0 0 0 0 0 0 -2.0071 -0.2547 0.1670 H 0 0 0 0 0 0 0.9287 3.1865 -0.5355 H 0 0 0 0 0 0 1.3591 2.3185 0.9284 H 0 0 0 0 0 0 3.1677 2.1056 -0.8181 H 0 0 0 0 0 0 2.0183 1.3932 -1.9376 H 0 0 0 0 0 0 -2.7085 -1.4757 1.7845 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 26 49 1 0 0 0 M CHG 1 7 1 M END > ZINC02966426 > 14_R_26_13_15_16 > 62.3629 > 8.73e-05 > 1 > 14_R_26_13_15_16 > 14_R_26_13_15_16 > ZINC02966426-647 $$$$ ZINC02966427 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 3.4468 1.8856 -3.9515 C 0 0 0 0 0 0 4.2607 2.0195 -5.0944 C 0 0 0 0 0 0 5.2123 3.0557 -5.1681 C 0 0 0 0 0 0 5.3556 3.9596 -4.0970 C 0 0 0 0 0 0 4.5447 3.8334 -2.9513 C 0 0 0 0 0 0 3.5845 2.8018 -2.8873 C 0 0 0 0 0 0 2.7657 2.6592 -1.7101 N 0 3 0 0 0 0 1.9551 3.6151 -1.2214 C 0 0 0 0 0 0 1.8099 5.0131 -1.7752 C 0 0 0 0 0 0 0.5355 5.6776 -1.2299 C 0 0 0 0 0 0 0.3766 5.4071 0.2710 C 0 0 0 0 0 0 0.2116 3.9069 0.5372 C 0 0 0 0 0 0 1.2595 3.1541 -0.1675 N 0 0 0 0 0 0 1.5806 1.7471 0.1344 C 0 0 1 0 0 0 2.5734 1.3941 -0.9939 C 0 0 0 0 0 0 2.2559 1.5392 1.4932 C 0 0 0 0 0 0 2.8618 2.6087 2.1981 C 0 0 0 0 0 0 3.4823 2.3854 3.4424 C 0 0 0 0 0 0 3.5172 1.0948 3.9992 C 0 0 0 0 0 0 2.9507 0.0100 3.2849 C 0 0 0 0 0 0 2.3210 0.2389 2.0479 C 0 0 0 0 0 0 2.9951 -1.2730 3.7763 O 0 0 0 0 0 0 3.9304 -1.4694 4.8335 C 0 0 0 0 0 0 3.8056 -0.3263 5.8537 C 0 0 0 0 0 0 4.1171 0.9119 5.2224 O 0 0 0 0 0 0 0.4701 0.8898 -0.0096 O 0 0 0 0 0 0 6.2044 3.2155 -6.5666 Cl 0 0 0 0 0 0 2.7196 1.0872 -3.9133 H 0 0 0 0 0 0 4.1600 1.3281 -5.9198 H 0 0 0 0 0 0 6.0961 4.7451 -4.1586 H 0 0 0 0 0 0 4.6807 4.5210 -2.1297 H 0 0 0 0 0 0 2.6799 5.6013 -1.4800 H 0 0 0 0 0 0 1.7855 4.9936 -2.8662 H 0 0 0 0 0 0 0.5648 6.7515 -1.4220 H 0 0 0 0 0 0 -0.3368 5.2968 -1.7640 H 0 0 0 0 0 0 1.2313 5.8004 0.8239 H 0 0 0 0 0 0 -0.4996 5.9389 0.6459 H 0 0 0 0 0 0 -0.7575 3.5649 0.1710 H 0 0 0 0 0 0 0.2396 3.6942 1.6066 H 0 0 0 0 0 0 3.5288 1.0335 -0.6100 H 0 0 0 0 0 0 2.1740 0.6351 -1.6677 H 0 0 0 0 0 0 2.8656 3.6160 1.8084 H 0 0 0 0 0 0 3.9328 3.2058 3.9835 H 0 0 0 0 0 0 1.9058 -0.6119 1.5258 H 0 0 0 0 0 0 4.9423 -1.5179 4.4288 H 0 0 0 0 0 0 3.7282 -2.4284 5.3112 H 0 0 0 0 0 0 4.4930 -0.4822 6.6854 H 0 0 0 0 0 0 2.7982 -0.2868 6.2708 H 0 0 0 0 0 0 0.2380 0.5535 0.8465 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 26 49 1 0 0 0 M CHG 1 7 1 M END > ZINC02966427 > 14_S_26_13_15_16 > 62.3324 > 9.8798e-05 > 1 > 14_S_26_13_15_16 > 14_S_26_13_15_16 > ZINC02966427-648 $$$$ ZINC02974492 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.1578 3.3496 -3.5989 C 0 0 0 0 0 0 1.7965 2.9035 -2.2973 O 0 0 0 0 0 0 1.7040 3.8412 -1.2887 C 0 0 0 0 0 0 1.9154 5.2306 -1.4754 C 0 0 0 0 0 0 1.7947 6.1236 -0.3916 C 0 0 0 0 0 0 1.4660 5.6472 0.8918 C 0 0 0 0 0 0 1.2533 4.2712 1.0945 C 0 0 0 0 0 0 1.3643 3.3843 0.0051 C 0 0 0 0 0 0 1.1716 1.9753 0.2239 N 0 3 0 0 0 0 -0.0236 1.3807 0.4010 C 0 0 0 0 0 0 -1.3279 2.1459 0.5082 C 0 0 0 0 0 0 -2.3775 1.4145 1.3562 C 0 0 0 0 0 0 -3.1156 0.2928 0.6091 C 0 0 0 0 0 0 -2.1951 -0.6511 -0.1753 C 0 0 0 0 0 0 -0.9135 -1.0018 0.5874 C 0 0 0 0 0 0 0.1238 0.0363 0.4287 N 0 0 0 0 0 0 1.5329 -0.3532 0.2195 C 0 0 2 0 0 0 2.2592 1.0025 0.1421 C 0 0 0 0 0 0 1.6917 -1.1287 -1.0964 C 0 0 0 0 0 0 1.2723 -0.5413 -2.3154 C 0 0 0 0 0 0 1.4043 -1.2372 -3.5330 C 0 0 0 0 0 0 1.9510 -2.5322 -3.5499 C 0 0 0 0 0 0 2.3625 -3.1323 -2.3468 C 0 0 0 0 0 0 2.2331 -2.4387 -1.1267 C 0 0 0 0 0 0 2.0761 -3.1989 -4.7190 F 0 0 0 0 0 0 2.0840 -1.0510 1.3173 O 0 0 0 0 0 0 3.1414 3.8216 -3.6022 H 0 0 0 0 0 0 2.2026 2.4945 -4.2738 H 0 0 0 0 0 0 1.4218 4.0469 -4.0018 H 0 0 0 0 0 0 2.1718 5.6426 -2.4404 H 0 0 0 0 0 0 1.9599 7.1817 -0.5461 H 0 0 0 0 0 0 1.3833 6.3397 1.7188 H 0 0 0 0 0 0 1.0128 3.9066 2.0831 H 0 0 0 0 0 0 -1.1493 3.1141 0.9740 H 0 0 0 0 0 0 -1.7137 2.3550 -0.4910 H 0 0 0 0 0 0 -3.1228 2.1353 1.6972 H 0 0 0 0 0 0 -1.9121 1.0331 2.2660 H 0 0 0 0 0 0 -3.8486 0.7224 -0.0762 H 0 0 0 0 0 0 -3.6948 -0.2832 1.3332 H 0 0 0 0 0 0 -1.9370 -0.1995 -1.1347 H 0 0 0 0 0 0 -2.7394 -1.5641 -0.4226 H 0 0 0 0 0 0 -0.5204 -1.9472 0.2114 H 0 0 0 0 0 0 -1.1162 -1.1641 1.6465 H 0 0 0 0 0 0 2.9383 1.1613 0.9807 H 0 0 0 0 0 0 2.8313 1.1250 -0.7782 H 0 0 0 0 0 0 0.8444 0.4507 -2.3345 H 0 0 0 0 0 0 1.0864 -0.7852 -4.4619 H 0 0 0 0 0 0 2.7744 -4.1316 -2.3671 H 0 0 0 0 0 0 2.5455 -2.9439 -0.2240 H 0 0 0 0 0 0 2.9682 -1.3139 1.1020 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 18 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 26 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 26 50 1 0 0 0 M CHG 1 9 1 M END > ZINC02974492 > 17_R_26_16_18_19 > 70.9828 > 7.05822e-05 > 1 > 17_R_26_16_18_19 > 17_R_26_16_18_19 > ZINC02974492-649 $$$$ ZINC02974577 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.0560 1.9219 -6.5887 C 0 0 0 0 0 0 -7.3465 3.0976 -6.2235 O 0 0 0 0 0 0 -6.6449 3.1001 -5.0403 C 0 0 0 0 0 0 -5.9417 4.2806 -4.7254 C 0 0 0 0 0 0 -5.1936 4.3823 -3.5372 C 0 0 0 0 0 0 -5.1587 3.2922 -2.6465 C 0 0 0 0 0 0 -5.8432 2.0986 -2.9502 C 0 0 0 0 0 0 -6.5884 2.0044 -4.1423 C 0 0 0 0 0 0 -4.3757 3.3799 -1.4413 N 0 3 0 0 0 0 -4.8510 3.2422 -0.1880 C 0 0 0 0 0 0 -6.2964 2.9980 0.1596 C 0 0 0 0 0 0 -6.4865 1.6288 0.8340 C 0 0 0 0 0 0 -5.5686 1.3580 2.0386 C 0 0 0 0 0 0 -5.1569 2.6308 2.7934 C 0 0 0 0 0 0 -3.9288 3.3461 2.1985 C 0 0 0 0 0 0 -3.8599 3.3840 0.7185 N 0 0 0 0 0 0 -2.5715 3.6787 0.0510 C 0 0 2 0 0 0 -2.9595 3.7384 -1.4374 C 0 0 0 0 0 0 -1.5088 2.5890 0.2510 C 0 0 0 0 0 0 -1.8834 1.2289 0.3799 C 0 0 0 0 0 0 -0.9082 0.2265 0.5512 C 0 0 0 0 0 0 0.4558 0.5654 0.5808 C 0 0 0 0 0 0 0.8444 1.9078 0.4293 C 0 0 0 0 0 0 -0.1284 2.9131 0.2587 C 0 0 0 0 0 0 1.3895 -0.3979 0.7438 F 0 0 0 0 0 0 -2.0695 4.9550 0.3843 O 0 0 0 0 0 0 -8.5496 2.0832 -7.5472 H 0 0 0 0 0 0 -7.3849 1.0698 -6.7042 H 0 0 0 0 0 0 -8.8287 1.6784 -5.8583 H 0 0 0 0 0 0 -5.9801 5.1159 -5.4111 H 0 0 0 0 0 0 -4.6653 5.2999 -3.3215 H 0 0 0 0 0 0 -5.7986 1.2496 -2.2840 H 0 0 0 0 0 0 -7.1059 1.0798 -4.3521 H 0 0 0 0 0 0 -6.6384 3.8014 0.8132 H 0 0 0 0 0 0 -6.9405 3.0708 -0.7159 H 0 0 0 0 0 0 -7.5249 1.5631 1.1643 H 0 0 0 0 0 0 -6.3645 0.8289 0.1029 H 0 0 0 0 0 0 -6.0954 0.6896 2.7226 H 0 0 0 0 0 0 -4.6830 0.8025 1.7319 H 0 0 0 0 0 0 -5.9970 3.3146 2.9208 H 0 0 0 0 0 0 -4.8909 2.3382 3.8108 H 0 0 0 0 0 0 -3.8803 4.3676 2.5780 H 0 0 0 0 0 0 -3.0271 2.8509 2.5611 H 0 0 0 0 0 0 -2.8229 4.7341 -1.8615 H 0 0 0 0 0 0 -2.3924 3.0329 -2.0464 H 0 0 0 0 0 0 -2.9189 0.9282 0.3396 H 0 0 0 0 0 0 -1.1964 -0.8102 0.6546 H 0 0 0 0 0 0 1.8961 2.1586 0.4377 H 0 0 0 0 0 0 0.2150 3.9286 0.1198 H 0 0 0 0 0 0 -1.3447 4.8479 0.9851 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 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 26 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 26 50 1 0 0 0 M CHG 1 9 1 M END > ZINC02974577 > 17_R_26_16_18_19 > 70.3863 > 6.73102e-05 > 1 > 17_R_26_16_18_19 > 17_R_26_16_18_19 > ZINC02974577-650 $$$$ ZINC02974579 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.1853 -3.0794 5.9432 C 0 0 0 0 0 0 0.5181 -1.8472 6.1799 O 0 0 0 0 0 0 -0.2247 -1.2975 5.1610 C 0 0 0 0 0 0 -0.8797 -0.0814 5.4424 C 0 0 0 0 0 0 -1.6625 0.5611 4.4646 C 0 0 0 0 0 0 -1.7820 -0.0152 3.1853 C 0 0 0 0 0 0 -1.1498 -1.2389 2.8898 C 0 0 0 0 0 0 -0.3676 -1.8754 3.8741 C 0 0 0 0 0 0 -2.6021 0.6222 2.1893 N 0 3 0 0 0 0 -2.3646 1.8272 1.6373 C 0 0 0 0 0 0 -1.2039 2.7226 1.9781 C 0 0 0 0 0 0 -0.1859 2.7217 0.8269 C 0 0 0 0 0 0 -0.8051 2.9149 -0.5674 C 0 0 0 0 0 0 -1.9767 3.9101 -0.5638 C 0 0 0 0 0 0 -3.3429 3.2847 -0.2142 C 0 0 0 0 0 0 -3.2864 2.1143 0.6944 N 0 0 0 0 0 0 -4.2742 1.0193 0.5687 C 0 0 1 0 0 0 -3.7470 -0.0333 1.5619 C 0 0 0 0 0 0 -5.7017 1.4215 0.9628 C 0 0 0 0 0 0 -5.9513 2.5337 1.8057 C 0 0 0 0 0 0 -7.2687 2.8778 2.1688 C 0 0 0 0 0 0 -8.3533 2.1114 1.7075 C 0 0 0 0 0 0 -8.1194 0.9941 0.8873 C 0 0 0 0 0 0 -6.8036 0.6471 0.5215 C 0 0 0 0 0 0 -9.6153 2.4434 2.0592 F 0 0 0 0 0 0 -4.2573 0.4067 -0.7029 O 0 0 0 0 0 0 1.7215 -3.3768 6.8445 H 0 0 0 0 0 0 0.4799 -3.8760 5.7028 H 0 0 0 0 0 0 1.9178 -2.9894 5.1400 H 0 0 0 0 0 0 -0.7794 0.3554 6.4266 H 0 0 0 0 0 0 -2.1663 1.4849 4.7092 H 0 0 0 0 0 0 -1.2465 -1.6937 1.9144 H 0 0 0 0 0 0 0.1140 -2.8084 3.6207 H 0 0 0 0 0 0 -0.7052 2.4219 2.8976 H 0 0 0 0 0 0 -1.5757 3.7308 2.1661 H 0 0 0 0 0 0 0.3844 1.7916 0.8367 H 0 0 0 0 0 0 0.5411 3.5147 1.0112 H 0 0 0 0 0 0 -0.0247 3.2746 -1.2408 H 0 0 0 0 0 0 -1.1243 1.9577 -0.9837 H 0 0 0 0 0 0 -1.7614 4.7703 0.0719 H 0 0 0 0 0 0 -2.0616 4.3258 -1.5695 H 0 0 0 0 0 0 -3.9982 4.0454 0.2107 H 0 0 0 0 0 0 -3.8223 2.9628 -1.1396 H 0 0 0 0 0 0 -3.4283 -0.9510 1.0654 H 0 0 0 0 0 0 -4.4857 -0.2993 2.3194 H 0 0 0 0 0 0 -5.1474 3.1404 2.1956 H 0 0 0 0 0 0 -7.4588 3.7289 2.8076 H 0 0 0 0 0 0 -8.9576 0.4022 0.5466 H 0 0 0 0 0 0 -6.6602 -0.2315 -0.0925 H 0 0 0 0 0 0 -5.0501 0.6471 -1.1638 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 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 26 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 26 50 1 0 0 0 M CHG 1 9 1 M END > ZINC02974579 > 17_S_26_16_18_19 > 70.6545 > 5.51734e-05 > 1 > 17_S_26_16_18_19 > 17_S_26_16_18_19 > ZINC02974579-651 $$$$ ZINC02982708 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.0749 3.2712 -0.4635 C 0 0 0 0 0 0 0.6752 1.8855 -0.3456 C 0 0 0 0 0 0 1.9094 1.5952 -0.9613 C 0 0 0 0 0 0 2.4701 0.3085 -0.8504 C 0 0 0 0 0 0 1.8081 -0.6950 -0.1069 C 0 0 0 0 0 0 0.5611 -0.4082 0.4863 C 0 0 0 0 0 0 0.0004 0.8788 0.3743 C 0 0 0 0 0 0 2.3071 -2.0232 -0.0208 N 0 0 0 0 0 0 3.5444 -2.4510 0.3604 C 0 0 0 0 0 0 4.7432 -1.4576 0.9860 S 0 0 0 0 0 0 3.5820 -3.8015 0.1786 N 0 0 0 0 0 0 4.5646 -4.7119 0.3510 C 0 0 0 0 0 0 5.7389 -4.4958 0.6440 O 0 0 0 0 0 0 4.1223 -6.1142 0.0428 C 0 0 0 0 0 0 2.8492 -6.5836 0.4417 C 0 0 0 0 0 0 2.4545 -7.9023 0.1470 C 0 0 0 0 0 0 3.3264 -8.7725 -0.5392 C 0 0 0 0 0 0 4.6095 -8.3170 -0.9239 C 0 0 0 0 0 0 4.9998 -6.9945 -0.6251 C 0 0 0 0 0 0 5.5802 -9.2318 -1.6490 C 0 0 0 0 0 0 2.8778 -10.1909 -0.8420 C 0 0 0 0 0 0 -0.5448 3.3387 -1.3578 H 0 0 0 0 0 0 -0.5443 3.5036 0.4034 H 0 0 0 0 0 0 0.8568 4.0285 -0.5288 H 0 0 0 0 0 0 2.4338 2.3562 -1.5209 H 0 0 0 0 0 0 3.4142 0.1004 -1.3335 H 0 0 0 0 0 0 0.0309 -1.1668 1.0428 H 0 0 0 0 0 0 -0.9490 1.0900 0.8449 H 0 0 0 0 0 0 1.6102 -2.7249 -0.2030 H 0 0 0 0 0 0 2.7473 -4.2336 -0.1708 H 0 0 0 0 0 0 2.1717 -5.9480 0.9930 H 0 0 0 0 0 0 1.4795 -8.2473 0.4607 H 0 0 0 0 0 0 5.9828 -6.6431 -0.9092 H 0 0 0 0 0 0 5.8060 -10.1078 -1.0406 H 0 0 0 0 0 0 5.1569 -9.5656 -2.5964 H 0 0 0 0 0 0 6.5213 -8.7247 -1.8638 H 0 0 0 0 0 0 3.5366 -10.9107 -0.3558 H 0 0 0 0 0 0 1.8635 -10.3740 -0.4868 H 0 0 0 0 0 0 2.8939 -10.3760 -1.9162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC02982708 > 14.6439 > 4.67393e-05 > 1 > ZINC02982708-652 $$$$ ZINC02992674 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -8.6989 -5.6024 6.8455 C 0 0 0 0 0 0 -8.1798 -4.9110 5.6019 C 0 0 0 0 0 0 -8.6439 -3.6220 5.2647 C 0 0 0 0 0 0 -8.1659 -2.9762 4.1073 C 0 0 0 0 0 0 -7.2197 -3.6294 3.2853 C 0 0 0 0 0 0 -6.7526 -4.9199 3.6160 C 0 0 0 0 0 0 -7.2363 -5.5576 4.7757 C 0 0 0 0 0 0 -6.7056 -2.9644 2.0661 C 0 0 0 0 0 0 -7.0404 -1.7569 1.7795 N 0 0 0 0 0 0 -6.5413 -1.2967 0.5978 N 0 0 2 0 0 0 -5.5228 -2.1450 -0.0314 C 0 0 2 0 0 0 -5.8164 -2.3345 -1.0644 H 0 0 0 0 0 0 -5.5930 -3.6850 0.8907 S 0 0 0 0 0 0 -4.1139 -1.5734 0.0167 C 0 0 0 0 0 0 -3.2685 -1.7010 -1.1047 C 0 0 0 0 0 0 -1.9607 -1.1789 -1.0735 C 0 0 0 0 0 0 -1.4804 -0.5271 0.0820 C 0 0 0 0 0 0 -2.3235 -0.4067 1.2077 C 0 0 0 0 0 0 -3.6310 -0.9280 1.1763 C 0 0 0 0 0 0 -0.0644 0.0319 0.1104 C 0 0 0 0 0 0 -0.0650 1.5566 0.2957 C 0 0 0 0 0 0 0.7954 -0.6696 1.1723 C 0 0 0 0 0 0 -9.5875 -6.1873 6.6071 H 0 0 0 0 0 0 -7.9466 -6.2733 7.2614 H 0 0 0 0 0 0 -8.9617 -4.8755 7.6146 H 0 0 0 0 0 0 -9.3689 -3.1218 5.8904 H 0 0 0 0 0 0 -8.5302 -1.9893 3.8605 H 0 0 0 0 0 0 -6.0290 -5.4295 2.9973 H 0 0 0 0 0 0 -6.8788 -6.5458 5.0268 H 0 0 0 0 0 0 -6.4054 -0.2937 0.5275 H 0 0 0 0 0 0 -3.6198 -2.2025 -1.9949 H 0 0 0 0 0 0 -1.3274 -1.2855 -1.9423 H 0 0 0 0 0 0 -1.9692 0.0820 2.1035 H 0 0 0 0 0 0 -4.2613 -0.8404 2.0502 H 0 0 0 0 0 0 0.3927 -0.1731 -0.8589 H 0 0 0 0 0 0 0.9480 1.9577 0.2567 H 0 0 0 0 0 0 -0.6421 2.0436 -0.4911 H 0 0 0 0 0 0 -0.4987 1.8472 1.2526 H 0 0 0 0 0 0 0.4095 -0.5044 2.1783 H 0 0 0 0 0 0 0.8224 -1.7462 1.0011 H 0 0 0 0 0 0 1.8232 -0.3069 1.1488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 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 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC02992674 > 11_R_13_10_14_12 > 14.4415 > 5.55525e-05 > 1 > 10_S_9_11_30 > 11_R_13_10_14_12 > 10_S_9_11_30 > 11_R_13_10_14_12 > ZINC02992674-653 $$$$ ZINC03005633 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.2332 1.5593 0.1489 C 0 0 0 0 0 0 -0.3210 0.0463 0.0637 C 0 0 0 0 0 0 0.7666 -0.6802 -0.4645 C 0 0 0 0 0 0 0.7108 -2.0829 -0.5563 C 0 0 0 0 0 0 -0.4408 -2.7746 -0.1212 C 0 0 0 0 0 0 -1.5291 -2.0491 0.4134 C 0 0 0 0 0 0 -1.4758 -0.6426 0.5061 C 0 0 0 0 0 0 -2.6626 0.1103 1.0801 C 0 0 0 0 0 0 -0.5003 -4.2034 -0.2080 N 0 0 0 0 0 0 -0.0390 -4.8973 0.8775 C 0 0 0 0 0 0 0.4124 -4.3058 1.8646 O 0 0 0 0 0 0 -0.0908 -6.3676 0.8293 C 0 0 0 0 0 0 0.3249 -7.0916 1.8990 C 0 0 0 0 0 0 0.4082 -8.5033 2.1174 C 0 0 0 0 0 0 -0.3009 -9.3068 2.9653 C 0 0 0 0 0 0 0.2028 -10.6296 2.8370 C 0 0 0 0 0 0 1.2281 -10.5923 1.9360 C 0 0 0 0 0 0 1.3779 -9.2867 1.5014 N 0 0 0 0 0 0 2.3886 -8.8449 0.5582 C 0 0 0 0 0 0 -0.6279 -6.9788 -0.3912 C 0 0 0 0 0 0 -0.7306 -8.1846 -0.6048 O 0 0 0 0 0 0 -1.0307 -6.1406 -1.3482 N 0 0 0 0 0 0 -1.0079 -4.7902 -1.3462 C 0 0 0 0 0 0 -1.5888 -4.0268 -2.7151 S 0 0 0 0 0 0 -1.0276 2.0211 -0.4375 H 0 0 0 0 0 0 -0.3271 1.8895 1.1835 H 0 0 0 0 0 0 0.7199 1.9256 -0.2334 H 0 0 0 0 0 0 1.6531 -0.1649 -0.8040 H 0 0 0 0 0 0 1.5532 -2.6221 -0.9634 H 0 0 0 0 0 0 -2.4095 -2.5760 0.7508 H 0 0 0 0 0 0 -3.0658 0.8052 0.3432 H 0 0 0 0 0 0 -3.4638 -0.5692 1.3712 H 0 0 0 0 0 0 -2.3653 0.6742 1.9644 H 0 0 0 0 0 0 0.6933 -6.5402 2.7531 H 0 0 0 0 0 0 -1.1069 -8.9799 3.6062 H 0 0 0 0 0 0 -0.1432 -11.5121 3.3555 H 0 0 0 0 0 0 1.8712 -11.3802 1.5704 H 0 0 0 0 0 0 2.7803 -7.8713 0.8528 H 0 0 0 0 0 0 3.2141 -9.5564 0.5336 H 0 0 0 0 0 0 1.9543 -8.7754 -0.4389 H 0 0 0 0 0 0 -1.4025 -6.5738 -2.1792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 M END > ZINC03005633 > -5.1804 > 0.000102183 > 1 > ZINC03005633-654 $$$$ ZINC03039540 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.7819 4.3161 -2.9685 C 0 0 0 0 0 0 7.8322 4.8358 -2.0543 O 0 0 0 0 0 0 6.6413 4.2295 -1.9330 C 0 0 0 0 0 0 6.3021 3.2306 -2.5695 O 0 0 0 0 0 0 5.7774 4.8984 -0.9435 C 0 0 0 0 0 0 6.0405 6.0634 -0.1253 C 0 0 0 0 0 0 5.0170 6.4247 0.6951 N 0 0 0 0 0 0 4.1017 5.4839 0.3931 N 0 0 0 0 0 0 4.4707 4.5950 -0.5217 C 0 0 0 0 0 0 3.5273 3.6672 -0.7997 N 0 0 0 0 0 0 3.5242 2.9040 -1.4592 H 0 0 0 0 0 0 2.4602 3.9929 0.0060 C 0 0 0 0 0 0 2.8504 5.1621 0.7686 C 0 0 0 0 0 0 2.0517 5.7474 1.6812 N 0 0 0 0 0 0 2.4295 6.8226 2.5795 C 0 0 0 0 0 0 3.3012 6.3538 3.7444 C 0 0 0 0 0 0 3.1397 7.4419 4.8120 C 0 0 0 0 0 0 1.8275 8.1753 4.4871 C 0 0 0 0 0 0 1.2276 7.4594 3.2730 C 0 0 0 0 0 0 1.2268 3.1916 -0.0526 C 0 0 0 0 0 0 1.2812 1.7853 -0.1820 C 0 0 0 0 0 0 0.0996 1.0201 -0.2412 C 0 0 0 0 0 0 -1.1539 1.6570 -0.1747 C 0 0 0 0 0 0 -1.2211 3.0565 -0.0510 C 0 0 0 0 0 0 -0.0380 3.8163 0.0081 C 0 0 0 0 0 0 -3.0154 3.9766 0.0418 Br 0 0 0 0 0 0 9.0480 3.2901 -2.7110 H 0 0 0 0 0 0 8.3889 4.3287 -3.9860 H 0 0 0 0 0 0 9.6890 4.9197 -2.9457 H 0 0 0 0 0 0 6.9417 6.6587 -0.1001 H 0 0 0 0 0 0 1.1744 5.2895 1.8698 H 0 0 0 0 0 0 2.9621 7.5947 2.0200 H 0 0 0 0 0 0 2.9309 5.4050 4.1353 H 0 0 0 0 0 0 4.3421 6.2062 3.4535 H 0 0 0 0 0 0 3.9759 8.1409 4.7653 H 0 0 0 0 0 0 3.1304 7.0123 5.8143 H 0 0 0 0 0 0 2.0418 9.2153 4.2367 H 0 0 0 0 0 0 1.1380 8.1793 5.3320 H 0 0 0 0 0 0 0.6763 8.1363 2.6190 H 0 0 0 0 0 0 0.5344 6.6904 3.6174 H 0 0 0 0 0 0 2.2381 1.2845 -0.2231 H 0 0 0 0 0 0 0.1547 -0.0549 -0.3346 H 0 0 0 0 0 0 -2.0643 1.0772 -0.2189 H 0 0 0 0 0 0 -0.1078 4.8913 0.0882 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 2 0 0 0 3 5 1 0 0 0 5 9 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 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 M END > ZINC03039540 > 55.544 > 0.000154258 > 1 > ZINC03039540-655 $$$$ ZINC03039584 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.9330 11.1422 -1.6622 C 0 0 0 0 0 0 2.4268 9.8366 -1.4454 O 0 0 0 0 0 0 1.7946 9.2056 -2.4468 C 0 0 0 0 0 0 1.6152 9.6858 -3.5671 O 0 0 0 0 0 0 1.3347 7.8620 -2.0519 C 0 0 0 0 0 0 1.4675 7.1759 -0.7841 C 0 0 0 0 0 0 0.9225 5.9298 -0.7524 N 0 0 0 0 0 0 0.4454 5.8263 -2.0076 N 0 0 0 0 0 0 0.6432 6.8829 -2.7872 C 0 0 0 0 0 0 0.1467 6.7452 -4.0373 N 0 0 0 0 0 0 0.1752 7.3647 -4.8329 H 0 0 0 0 0 0 -0.4171 5.4900 -4.0595 C 0 0 0 0 0 0 -0.2191 4.9166 -2.7436 C 0 0 0 0 0 0 -0.6690 3.6947 -2.3978 N 0 0 0 0 0 0 -0.5689 3.0809 -1.0838 C 0 0 0 0 0 0 -0.7220 1.5543 -1.2363 C 0 0 0 0 0 0 -0.3129 0.7278 -0.0080 C 0 0 0 0 0 0 -1.0575 1.0746 1.2920 C 0 0 0 0 0 0 -0.5881 2.4053 1.8992 C 0 0 0 0 0 0 -1.2880 3.6614 1.3526 C 0 0 0 0 0 0 -1.6429 3.6682 -0.1444 C 0 0 0 0 0 0 -1.0442 4.9889 -5.2938 C 0 0 0 0 0 0 -0.8678 3.6463 -5.6951 C 0 0 0 0 0 0 -1.4615 3.1630 -6.8780 C 0 0 0 0 0 0 -2.2394 4.0209 -7.6759 C 0 0 0 0 0 0 -2.4206 5.3612 -7.2904 C 0 0 0 0 0 0 -1.8242 5.8415 -6.1074 C 0 0 0 0 0 0 -2.8107 3.5586 -8.8119 F 0 0 0 0 0 0 3.6708 11.1442 -2.4657 H 0 0 0 0 0 0 2.1298 11.8316 -1.9257 H 0 0 0 0 0 0 3.4145 11.5097 -0.7562 H 0 0 0 0 0 0 1.9411 7.5425 0.1151 H 0 0 0 0 0 0 -1.2397 3.2202 -3.0793 H 0 0 0 0 0 0 0.4252 3.3053 -0.6927 H 0 0 0 0 0 0 -0.1019 1.2174 -2.0684 H 0 0 0 0 0 0 -1.7478 1.3079 -1.5135 H 0 0 0 0 0 0 -0.4864 -0.3243 -0.2364 H 0 0 0 0 0 0 0.7628 0.8184 0.1486 H 0 0 0 0 0 0 -2.1383 1.0663 1.1457 H 0 0 0 0 0 0 -0.8489 0.2838 2.0137 H 0 0 0 0 0 0 0.4902 2.5050 1.7669 H 0 0 0 0 0 0 -0.7403 2.3790 2.9789 H 0 0 0 0 0 0 -0.6499 4.5213 1.5629 H 0 0 0 0 0 0 -2.2047 3.8348 1.9169 H 0 0 0 0 0 0 -1.8422 4.7076 -0.4094 H 0 0 0 0 0 0 -2.5901 3.1511 -0.3003 H 0 0 0 0 0 0 -0.2599 2.9815 -5.0981 H 0 0 0 0 0 0 -1.3190 2.1357 -7.1791 H 0 0 0 0 0 0 -3.0197 6.0174 -7.9041 H 0 0 0 0 0 0 -1.9796 6.8704 -5.8178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03039584 > 50.8225 > 7.71023e-05 > 1 > ZINC03039584-656 $$$$ ZINC03039753 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.6032 -2.1185 0.0911 C 0 0 0 0 0 0 -3.1890 -2.0564 0.0284 O 0 0 0 0 0 0 -2.5849 -0.8586 0.0586 C 0 0 0 0 0 0 -3.1793 0.2175 0.1397 O 0 0 0 0 0 0 -1.1175 -0.9763 -0.0161 C 0 0 0 0 0 0 -0.2894 -2.1601 -0.1084 C 0 0 0 0 0 0 1.0481 -1.9157 -0.1593 N 0 0 0 0 0 0 1.0655 -0.5702 -0.1007 N 0 0 0 0 0 0 -0.1224 0.0174 -0.0169 C 0 0 0 0 0 0 -0.0660 1.3670 0.0418 N 0 0 0 0 0 0 -0.7988 2.0591 0.0819 H 0 0 0 0 0 0 1.2755 1.6691 -0.0113 C 0 0 0 0 0 0 1.9875 0.4100 -0.0983 C 0 0 0 0 0 0 3.3311 0.3268 -0.1441 N 0 0 0 0 0 0 4.1192 -0.8912 -0.0813 C 0 0 0 0 0 0 4.1887 -1.4346 1.3585 C 0 0 0 0 0 0 5.0414 -2.7108 1.4309 C 0 0 0 0 0 0 6.4519 -2.4735 0.8678 C 0 0 0 0 0 0 6.3878 -1.9217 -0.5654 C 0 0 0 0 0 0 5.5339 -0.6456 -0.6342 C 0 0 0 0 0 0 1.7121 3.0751 0.0090 C 0 0 0 0 0 0 2.7679 3.5116 -0.8213 C 0 0 0 0 0 0 3.1862 4.8570 -0.8093 C 0 0 0 0 0 0 2.5495 5.7840 0.0352 C 0 0 0 0 0 0 1.4943 5.3642 0.8648 C 0 0 0 0 0 0 1.0777 4.0181 0.8491 C 0 0 0 0 0 0 2.9501 7.0763 0.0487 F 0 0 0 0 0 0 -4.9708 -1.6754 1.0177 H 0 0 0 0 0 0 -5.0529 -1.5892 -0.7500 H 0 0 0 0 0 0 -4.9319 -3.1569 0.0558 H 0 0 0 0 0 0 -0.6158 -3.1896 -0.1396 H 0 0 0 0 0 0 3.8316 1.1940 -0.0303 H 0 0 0 0 0 0 3.6360 -1.6391 -0.7129 H 0 0 0 0 0 0 4.6064 -0.6787 2.0246 H 0 0 0 0 0 0 3.1855 -1.6513 1.7277 H 0 0 0 0 0 0 4.5495 -3.5049 0.8673 H 0 0 0 0 0 0 5.1036 -3.0580 2.4626 H 0 0 0 0 0 0 7.0209 -3.4038 0.8844 H 0 0 0 0 0 0 6.9887 -1.7720 1.5079 H 0 0 0 0 0 0 5.9651 -2.6773 -1.2292 H 0 0 0 0 0 0 7.3942 -1.7169 -0.9318 H 0 0 0 0 0 0 5.4759 -0.3036 -1.6684 H 0 0 0 0 0 0 6.0258 0.1476 -0.0696 H 0 0 0 0 0 0 3.2549 2.8119 -1.4855 H 0 0 0 0 0 0 3.9925 5.1829 -1.4496 H 0 0 0 0 0 0 1.0082 6.0777 1.5134 H 0 0 0 0 0 0 0.2726 3.7068 1.4984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03039753 > 44.5949 > 0.000127442 > 1 > ZINC03039753-657 $$$$ ZINC03092956 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.3578 -0.1061 0.1702 C 0 0 0 0 0 0 0.1265 1.4008 -0.0687 C 0 0 2 0 0 0 -0.5302 1.7628 0.7248 H 0 0 0 0 0 0 -0.4429 1.8270 -1.4601 C 0 0 1 0 0 0 0.5625 2.8132 -1.9200 N 0 3 0 0 0 0 1.5595 2.9633 -1.0279 C 0 0 0 0 0 0 1.3740 2.1670 0.0373 N 0 0 0 0 0 0 2.2469 2.1288 1.2182 C 0 0 0 0 0 0 3.0715 3.4171 1.2907 C 0 0 0 0 0 0 3.7532 3.6986 -0.0527 C 0 0 0 0 0 0 2.7144 3.9304 -1.1626 C 0 0 0 0 0 0 0.4706 3.5756 -3.1453 C 0 0 0 0 0 0 1.4481 3.4159 -4.1492 C 0 0 0 0 0 0 1.3461 4.1451 -5.3504 C 0 0 0 0 0 0 0.2654 5.0386 -5.5568 C 0 0 0 0 0 0 -0.7036 5.1852 -4.5443 C 0 0 0 0 0 0 -0.6099 4.4580 -3.3427 C 0 0 0 0 0 0 0.0866 5.7901 -6.6950 O 0 0 0 0 0 0 1.0264 5.6540 -7.7521 C 0 0 0 0 0 0 -0.6157 0.6452 -2.4330 C 0 0 0 0 0 0 0.4668 0.1908 -3.2274 C 0 0 0 0 0 0 0.3074 -0.8941 -4.1117 C 0 0 0 0 0 0 -0.9318 -1.5509 -4.2083 C 0 0 0 0 0 0 -2.0099 -1.1264 -3.4121 C 0 0 0 0 0 0 -1.8536 -0.0411 -2.5273 C 0 0 0 0 0 0 -1.1231 -2.8789 -5.2888 Cl 0 0 0 0 0 0 -1.6954 2.4139 -1.1752 O 0 0 0 0 0 0 0.6806 -0.2982 1.1937 H 0 0 0 0 0 0 -0.5610 -0.6744 0.0208 H 0 0 0 0 0 0 1.1174 -0.5154 -0.4965 H 0 0 0 0 0 0 1.6541 1.9989 2.1250 H 0 0 0 0 0 0 2.9073 1.2640 1.1389 H 0 0 0 0 0 0 3.8277 3.3201 2.0715 H 0 0 0 0 0 0 2.4388 4.2575 1.5814 H 0 0 0 0 0 0 4.3953 2.8569 -0.3177 H 0 0 0 0 0 0 4.4094 4.5670 0.0284 H 0 0 0 0 0 0 3.1966 3.8358 -2.1351 H 0 0 0 0 0 0 2.3230 4.9473 -1.0966 H 0 0 0 0 0 0 2.2735 2.7318 -4.0192 H 0 0 0 0 0 0 2.1064 4.0015 -6.1041 H 0 0 0 0 0 0 -1.5284 5.8674 -4.6981 H 0 0 0 0 0 0 -1.3643 4.5980 -2.5817 H 0 0 0 0 0 0 0.7360 6.3048 -8.5771 H 0 0 0 0 0 0 2.0278 5.9503 -7.4370 H 0 0 0 0 0 0 1.0537 4.6324 -8.1336 H 0 0 0 0 0 0 1.4395 0.6542 -3.1666 H 0 0 0 0 0 0 1.1360 -1.2335 -4.7176 H 0 0 0 0 0 0 -2.9573 -1.6435 -3.4793 H 0 0 0 0 0 0 -2.7010 0.2344 -1.9152 H 0 0 0 0 0 0 -2.3026 2.1584 -1.8567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 27 50 1 0 0 0 M CHG 1 5 1 M END > ZINC03092956 > 2_R_7_4_1_3 > 4_R_27_5_2_20 > 73.4631 > 8.54636e-05 > 1 > 2_R_7_4_1_3 > 4_R_27_5_2_20 > 2_R_7_4_1_3 > 4_R_27_5_2_20 > ZINC03092956-658 $$$$ ZINC03110921 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.0597 -3.8442 -2.7025 C 0 0 0 0 0 0 -1.6954 -2.5850 -2.5687 O 0 0 0 0 0 0 -2.1251 -2.1964 -1.3568 C 0 0 0 0 0 0 -1.9836 -2.8506 -0.3225 O 0 0 0 0 0 0 -2.7941 -0.8061 -1.3738 C 0 0 2 0 0 0 -2.0962 -0.1594 -1.9066 H 0 0 0 0 0 0 -3.0142 -0.2152 0.0445 C 0 0 2 0 0 0 -2.3009 -0.6568 0.7401 H 0 0 0 0 0 0 -4.3231 -0.5790 0.5971 N 0 0 0 0 0 0 -5.4568 -0.7564 -0.1183 C 0 0 0 0 0 0 -6.9397 -0.9078 0.5914 S 0 0 0 0 0 0 -5.2872 -0.8144 -1.4600 N 0 0 0 0 0 0 -4.0910 -0.8576 -2.1836 C 0 0 0 0 0 0 -4.1350 -0.8481 -3.5277 C 0 0 0 0 0 0 -2.7123 1.2880 0.0575 C 0 0 0 0 0 0 -3.7710 2.2372 0.0465 C 0 0 0 0 0 0 -3.5146 3.6229 0.0455 C 0 0 0 0 0 0 -2.1817 4.0571 0.0522 C 0 0 0 0 0 0 -1.1406 3.1293 0.0589 C 0 0 0 0 0 0 -1.3590 1.7339 0.0622 C 0 0 0 0 0 0 -0.1947 0.9216 0.0685 C 0 0 0 0 0 0 1.1026 1.4848 0.0708 C 0 0 0 0 0 0 1.2779 2.8834 0.0672 C 0 0 0 0 0 0 0.1350 3.6988 0.0614 C 0 0 0 0 0 0 -0.0408 5.2005 0.0579 C 0 0 0 0 0 0 -1.5611 5.4356 0.0520 C 0 0 0 0 0 0 -1.7278 -4.6506 -2.3970 H 0 0 0 0 0 0 -0.7774 -4.0104 -3.7419 H 0 0 0 0 0 0 -0.1570 -3.8907 -2.0918 H 0 0 0 0 0 0 -4.4194 -0.5744 1.6021 H 0 0 0 0 0 0 -6.1399 -0.8950 -1.9944 H 0 0 0 0 0 0 -5.0700 -0.8464 -4.0691 H 0 0 0 0 0 0 -3.2261 -0.8408 -4.1127 H 0 0 0 0 0 0 -4.8016 1.9173 0.0343 H 0 0 0 0 0 0 -4.3280 4.3338 0.0383 H 0 0 0 0 0 0 -0.2754 -0.1543 0.0738 H 0 0 0 0 0 0 1.9674 0.8375 0.0775 H 0 0 0 0 0 0 2.2672 3.3172 0.0703 H 0 0 0 0 0 0 0.4263 5.6321 0.9435 H 0 0 0 0 0 0 0.4330 5.6291 -0.8255 H 0 0 0 0 0 0 -1.8771 5.9863 -0.8343 H 0 0 0 0 0 0 -1.8833 5.9887 0.9347 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 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 15 1 0 0 0 9 10 1 0 0 0 9 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 13 14 2 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 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 26 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03110921 > 5_R_3_13_7_6 > 7_S_9_15_5_8 > 34.5953 > 5.82998e-05 > 1 > 5_R_3_13_7_6 > 7_S_9_15_5_8 > 5_R_3_13_7_6 > 7_S_9_15_5_8 > ZINC03110921-659 $$$$ ZINC03135547 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.2898 6.8537 -0.3373 C 0 0 0 0 0 0 1.2447 5.6810 -0.2413 C 0 0 0 0 0 0 0.7534 4.3594 -0.1866 C 0 0 0 0 0 0 1.6359 3.2605 -0.0943 C 0 0 0 0 0 0 3.0276 3.5081 -0.0627 C 0 0 0 0 0 0 3.5231 4.8255 -0.1183 C 0 0 0 0 0 0 2.6341 5.9111 -0.2063 C 0 0 0 0 0 0 3.1171 7.1749 -0.2584 F 0 0 0 0 0 0 1.1029 1.9016 -0.0359 C 0 0 0 0 0 0 -0.0959 1.3673 -0.4380 C 0 0 0 0 0 0 -0.0528 -0.0200 -0.1149 C 0 0 0 0 0 0 1.1353 -0.3167 0.4634 C 0 0 0 0 0 0 1.8424 0.8664 0.5169 N 0 0 0 0 0 0 2.7653 0.9721 0.9110 H 0 0 0 0 0 0 1.6003 -1.6464 0.9466 C 0 0 0 0 0 0 0.5566 -2.7972 0.7165 C 0 0 0 0 0 0 -0.7585 -2.3312 0.0656 C 0 0 0 0 0 0 -1.0499 -1.0689 -0.3214 C 0 0 0 0 0 0 -2.2490 -0.6475 -0.8769 N 0 0 0 0 0 0 -3.2817 -1.5606 -0.5010 O 0 0 0 0 0 0 -4.3213 -0.8782 0.1757 C 0 0 0 0 0 0 1.1796 -3.8726 -0.1936 C 0 0 0 0 0 0 0.2107 -3.4452 2.0706 C 0 0 0 0 0 0 0.4300 7.5222 0.5126 H 0 0 0 0 0 0 0.4807 7.4188 -1.2500 H 0 0 0 0 0 0 -0.7500 6.5270 -0.3480 H 0 0 0 0 0 0 -0.3120 4.1850 -0.2094 H 0 0 0 0 0 0 3.7300 2.6906 -0.0102 H 0 0 0 0 0 0 4.5870 5.0087 -0.0976 H 0 0 0 0 0 0 -0.8963 1.9108 -0.9162 H 0 0 0 0 0 0 2.5448 -1.8841 0.4557 H 0 0 0 0 0 0 1.8449 -1.5612 2.0060 H 0 0 0 0 0 0 -1.4978 -3.1053 -0.0819 H 0 0 0 0 0 0 -2.5274 0.2964 -0.6540 H 0 0 0 0 0 0 -4.7809 -0.1205 -0.4605 H 0 0 0 0 0 0 -5.0972 -1.5898 0.4592 H 0 0 0 0 0 0 -3.9552 -0.4046 1.0881 H 0 0 0 0 0 0 2.0949 -4.2820 0.2352 H 0 0 0 0 0 0 0.4943 -4.7052 -0.3575 H 0 0 0 0 0 0 1.4287 -3.4598 -1.1723 H 0 0 0 0 0 0 -0.2513 -2.7219 2.7441 H 0 0 0 0 0 0 -0.4906 -4.2721 1.9515 H 0 0 0 0 0 0 1.0987 -3.8386 2.5664 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 9 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 18 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 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 22 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 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03135547 > 4.52546 > 0.000104877 > 1 > ZINC03135547-660 $$$$ ZINC03166118 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.3855 3.3608 2.5265 C 0 0 0 0 0 0 1.6829 1.9933 2.5919 C 0 0 1 0 0 0 0.6055 2.1650 2.6453 H 0 0 0 0 0 0 1.9773 1.1093 1.3547 C 0 0 1 0 0 0 3.0605 1.0246 1.2510 H 0 0 0 0 0 0 1.3568 -0.3086 1.4402 C 0 0 0 0 0 0 0.5630 -0.4297 0.1280 C 0 0 2 0 0 0 -0.1830 -1.2256 0.1394 H 0 0 0 0 0 0 1.5376 -0.5108 -1.0607 C 0 0 0 0 0 0 2.0795 0.9280 -1.1521 C 0 0 0 0 0 0 1.3770 1.6320 0.0252 C 0 0 1 0 0 0 1.3671 2.7168 -0.0771 H 0 0 0 0 0 0 -0.0004 0.9772 -0.0148 C 0 0 0 0 0 0 2.1142 1.2942 3.8000 N 0 0 0 0 0 0 1.4845 1.3329 4.9826 C 0 0 0 0 0 0 0.4746 1.9977 5.1904 O 0 0 0 0 0 0 2.0903 0.4723 6.0492 C 0 0 0 0 0 0 2.3346 -0.8906 5.7878 C 0 0 0 0 0 0 2.8756 -1.6996 6.8035 C 0 0 0 0 0 0 3.1315 -3.0664 6.5660 C 0 0 0 0 0 0 3.6732 -3.8654 7.5904 C 0 0 0 0 0 0 3.9561 -3.2982 8.8467 C 0 0 0 0 0 0 3.6950 -1.9330 9.0744 C 0 0 0 0 0 0 3.1520 -1.1143 8.0656 C 0 0 0 0 0 0 2.9140 0.1859 8.3146 N 0 0 0 0 0 0 2.3869 0.9643 7.3450 C 0 0 0 0 0 0 2.1584 2.6282 7.7585 Cl 0 0 0 0 0 0 3.4666 3.2545 2.4349 H 0 0 0 0 0 0 2.0369 3.9550 1.6827 H 0 0 0 0 0 0 2.1843 3.9449 3.4258 H 0 0 0 0 0 0 0.6741 -0.3979 2.2868 H 0 0 0 0 0 0 2.1122 -1.0883 1.5423 H 0 0 0 0 0 0 2.3275 -1.2453 -0.8983 H 0 0 0 0 0 0 1.0131 -0.7823 -1.9781 H 0 0 0 0 0 0 3.1670 0.9721 -1.0812 H 0 0 0 0 0 0 1.7926 1.3842 -2.1008 H 0 0 0 0 0 0 -0.5300 1.1380 -0.9559 H 0 0 0 0 0 0 -0.6506 1.2710 0.8111 H 0 0 0 0 0 0 2.9516 0.7392 3.7328 H 0 0 0 0 0 0 2.0945 -1.3122 4.8229 H 0 0 0 0 0 0 2.9142 -3.5083 5.6046 H 0 0 0 0 0 0 3.8709 -4.9148 7.4150 H 0 0 0 0 0 0 4.3711 -3.9085 9.6365 H 0 0 0 0 0 0 3.9081 -1.4942 10.0372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC03166118 > 2_S_14_4_1_3 > 4_S_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > 26.3532 > 7.99689e-05 > 1 > 2_S_14_4_1_3 > 4_S_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > 2_S_14_4_1_3 > 4_S_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > ZINC03166118-661 $$$$ ZINC03169511 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.4172 0.9925 -0.0448 C 0 0 0 0 0 0 -0.9461 1.5374 1.2664 C 0 0 0 0 0 0 -2.2937 1.9352 1.3737 C 0 0 0 0 0 0 -2.7961 2.4413 2.5911 C 0 0 0 0 0 0 -1.9584 2.5581 3.7276 C 0 0 0 0 0 0 -0.5985 2.1467 3.5952 C 0 0 0 0 0 0 -0.0951 1.6420 2.3832 C 0 0 0 0 0 0 0.2463 2.3781 5.1228 S 0 0 0 0 0 0 -1.2676 3.0000 5.8041 C 0 0 0 0 0 0 -2.3236 3.0388 4.9859 N 0 0 0 0 0 0 -1.4751 3.4549 7.1239 N 0 0 0 0 0 0 -0.5982 3.5211 8.1385 C 0 0 0 0 0 0 0.5937 3.2348 8.0449 O 0 0 0 0 0 0 -1.1180 4.0355 9.4243 C 0 0 0 0 0 0 -0.4383 4.4978 10.5220 C 0 0 0 0 0 0 -1.2939 4.8955 11.5933 C 0 0 0 0 0 0 -2.6214 4.7240 11.2945 C 0 0 0 0 0 0 -2.8477 4.0549 9.7015 S 0 0 0 0 0 0 -3.7606 5.0507 12.2028 C 0 0 0 0 0 0 -3.2889 5.2486 13.6556 C 0 0 0 0 0 0 -1.9855 6.0711 13.7259 C 0 0 0 0 0 0 -0.8359 5.4227 12.9243 C 0 0 0 0 0 0 -4.2496 2.8659 2.6888 C 0 0 0 0 0 0 -0.5508 -0.0890 -0.0850 H 0 0 0 0 0 0 0.6447 1.2119 -0.1608 H 0 0 0 0 0 0 -0.9434 1.4342 -0.8918 H 0 0 0 0 0 0 -2.9461 1.8509 0.5161 H 0 0 0 0 0 0 0.9402 1.3396 2.3242 H 0 0 0 0 0 0 -2.4133 3.7551 7.3296 H 0 0 0 0 0 0 0.6391 4.5548 10.5821 H 0 0 0 0 0 0 -4.5185 4.2679 12.1577 H 0 0 0 0 0 0 -4.2391 5.9647 11.8494 H 0 0 0 0 0 0 -3.1041 4.2717 14.1045 H 0 0 0 0 0 0 -4.0770 5.7148 14.2479 H 0 0 0 0 0 0 -1.6802 6.2252 14.7613 H 0 0 0 0 0 0 -2.1846 7.0620 13.3155 H 0 0 0 0 0 0 -0.4182 4.6005 13.5065 H 0 0 0 0 0 0 -0.0263 6.1418 12.7947 H 0 0 0 0 0 0 -4.3147 3.9193 2.9635 H 0 0 0 0 0 0 -4.7782 2.7252 1.7460 H 0 0 0 0 0 0 -4.7594 2.2835 3.4570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 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 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03169511 > 0.185219 > 8.91943e-05 > 1 > ZINC03169511-662 $$$$ ZINC03173510 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -5.3485 -2.3485 0.0153 C 0 0 0 0 0 0 -3.9667 -1.7287 0.0276 C 0 0 0 0 0 0 -3.5998 -0.7942 -0.9588 C 0 0 0 0 0 0 -2.3138 -0.2221 -0.9469 C 0 0 0 0 0 0 -1.3666 -0.5702 0.0456 C 0 0 0 0 0 0 -1.7501 -1.5140 1.0311 C 0 0 0 0 0 0 -3.0364 -2.0874 1.0213 C 0 0 0 0 0 0 0.0306 0.0787 0.0220 C 0 0 0 0 0 0 -0.1001 1.6199 0.1540 C 0 0 0 0 0 0 1.2863 2.2934 0.0856 C 0 0 1 0 0 0 1.1651 3.3740 0.1707 H 0 0 0 0 0 0 2.1688 1.7877 1.2414 C 0 0 0 0 0 0 2.3324 0.2619 1.1136 C 0 0 1 0 0 0 2.9492 -0.1029 1.9360 H 0 0 0 0 0 0 0.9490 -0.4159 1.1768 C 0 0 0 0 0 0 3.0128 -0.0811 -0.2254 C 0 0 0 0 0 0 2.1396 0.4258 -1.4101 C 0 0 0 0 0 0 1.9545 1.9602 -1.2642 C 0 0 0 0 0 0 0.7428 -0.2461 -1.3196 C 0 0 0 0 0 0 2.7552 0.1197 -2.7967 C 0 0 0 0 0 0 2.1758 0.5145 -3.8068 O 0 0 0 0 0 0 3.9060 -0.5688 -2.8242 N 0 0 0 0 0 0 4.6585 -0.9719 -3.9444 C 0 0 0 0 0 0 5.7866 -1.6514 -3.7318 N 0 0 0 0 0 0 6.4294 -1.9873 -4.9272 C 0 0 0 0 0 0 5.7681 -1.5497 -6.0477 C 0 0 0 0 0 0 4.3023 -0.6931 -5.6494 S 0 0 0 0 0 0 -5.3461 -3.2591 -0.5841 H 0 0 0 0 0 0 -5.6708 -2.6019 1.0256 H 0 0 0 0 0 0 -6.0801 -1.6597 -0.4079 H 0 0 0 0 0 0 -4.3012 -0.5114 -1.7304 H 0 0 0 0 0 0 -2.0612 0.4920 -1.7165 H 0 0 0 0 0 0 -1.0755 -1.8218 1.8139 H 0 0 0 0 0 0 -3.3042 -2.8059 1.7824 H 0 0 0 0 0 0 -0.7297 2.0266 -0.6375 H 0 0 0 0 0 0 -0.5954 1.8741 1.0921 H 0 0 0 0 0 0 1.7174 2.0424 2.2016 H 0 0 0 0 0 0 3.1424 2.2795 1.2201 H 0 0 0 0 0 0 0.4920 -0.2000 2.1436 H 0 0 0 0 0 0 1.0777 -1.4979 1.1239 H 0 0 0 0 0 0 4.0044 0.3743 -0.2531 H 0 0 0 0 0 0 3.1588 -1.1611 -0.2857 H 0 0 0 0 0 0 1.3449 2.3527 -2.0806 H 0 0 0 0 0 0 2.9177 2.4673 -1.3393 H 0 0 0 0 0 0 0.8381 -1.3272 -1.4321 H 0 0 0 0 0 0 0.1320 0.0843 -2.1607 H 0 0 0 0 0 0 4.2884 -0.8379 -1.9345 H 0 0 0 0 0 0 7.3567 -2.5411 -4.8871 H 0 0 0 0 0 0 6.0513 -1.6781 -7.0812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 15 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 M END > ZINC03173510 > 10_R_18_9_12_11 > 13_S_16_15_12_14 > 13.2376 > 0.000139296 > 1 > 10_R_18_9_12_11 > 13_S_16_15_12_14 > 10_R_18_9_12_11 > 13_S_16_15_12_14 > ZINC03173510-663 $$$$ ZINC03174276 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.2225 2.2611 0.3704 C 0 0 0 0 0 0 0.0737 1.2652 0.2971 C 0 0 0 0 0 0 0.3000 0.0605 0.3481 O 0 0 0 0 0 0 -1.1621 1.7743 0.1793 N 0 0 0 0 0 0 -2.3797 1.0406 0.0905 C 0 0 0 0 0 0 -2.5420 -0.3205 0.0586 C 0 0 0 0 0 0 -3.8916 -0.5321 -0.0449 N 0 0 0 0 0 0 -4.5477 0.6445 -0.0652 C 0 0 0 0 0 0 -3.6214 1.6226 0.0116 N 0 3 0 0 0 0 -3.8737 3.0113 0.0095 C 0 0 0 0 0 0 -3.8082 3.7422 1.2158 C 0 0 0 0 0 0 -4.0572 5.1291 1.2096 C 0 0 0 0 0 0 -4.3698 5.7861 0.0042 C 0 0 0 0 0 0 -4.4337 5.0572 -1.1988 C 0 0 0 0 0 0 -4.1859 3.6701 -1.1997 C 0 0 0 0 0 0 -4.7235 7.7709 0.0004 Br 0 0 0 0 0 0 -6.0374 0.8192 -0.1612 C 0 0 0 0 0 0 -6.6362 0.2161 -1.4411 C 0 0 0 0 0 0 -6.7227 -1.3185 -1.4224 C 0 0 0 0 0 0 -5.3677 -2.0466 -1.3979 C 0 0 0 0 0 0 -4.5596 -1.8398 -0.1045 C 0 0 0 0 0 0 1.2643 2.8738 -0.5303 H 0 0 0 0 0 0 1.1169 2.9138 1.2372 H 0 0 0 0 0 0 2.1742 1.7353 0.4616 H 0 0 0 0 0 0 -1.2216 2.7821 0.1528 H 0 0 0 0 0 0 -1.8168 -1.1264 0.0970 H 0 0 0 0 0 0 -3.5739 3.2528 2.1513 H 0 0 0 0 0 0 -4.0127 5.6982 2.1282 H 0 0 0 0 0 0 -4.6742 5.5716 -2.1191 H 0 0 0 0 0 0 -4.2380 3.1258 -2.1326 H 0 0 0 0 0 0 -6.4769 0.3708 0.7309 H 0 0 0 0 0 0 -6.2598 1.8853 -0.1163 H 0 0 0 0 0 0 -6.0926 0.5617 -2.3219 H 0 0 0 0 0 0 -7.6521 0.5994 -1.5534 H 0 0 0 0 0 0 -7.2669 -1.6405 -2.3124 H 0 0 0 0 0 0 -7.3335 -1.6458 -0.5790 H 0 0 0 0 0 0 -4.7714 -1.7736 -2.2702 H 0 0 0 0 0 0 -5.5651 -3.1149 -1.5050 H 0 0 0 0 0 0 -3.7892 -2.6096 -0.0322 H 0 0 0 0 0 0 -5.1906 -1.9492 0.7792 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 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M CHG 1 9 1 M END > ZINC03174276 > 39.5553 > 7.21802e-05 > 1 > ZINC03174276-664 $$$$ ZINC03175557 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.0566 12.0607 0.2646 C 0 0 0 0 0 0 3.5826 11.6354 0.1530 C 0 0 1 0 0 0 2.7709 12.2164 1.3332 C 0 0 0 0 0 0 1.2973 11.7830 1.2171 C 0 0 0 0 0 0 0.7057 12.3067 -0.1066 C 0 0 0 0 0 0 1.4955 11.7276 -1.3040 C 0 0 1 0 0 0 2.9777 12.1509 -1.1741 C 0 0 0 0 0 0 1.4099 10.1825 -1.2566 C 0 0 0 0 0 0 1.9903 9.6295 0.0721 C 0 0 0 0 0 0 1.2004 10.2449 1.2560 C 0 0 0 0 0 0 3.4671 10.0932 0.1831 C 0 0 0 0 0 0 1.9614 8.0792 0.1094 C 0 0 0 0 0 0 0.5715 7.4203 0.0110 C 0 0 0 0 0 0 0.6855 5.9685 0.0592 N 0 0 0 0 0 0 -0.3673 5.1433 -0.0153 C 0 0 0 0 0 0 -1.5208 5.5447 -0.1372 O 0 0 0 0 0 0 -0.0474 3.6801 0.0469 C 0 0 0 0 0 0 0.9079 3.1338 -0.8335 C 0 0 0 0 0 0 1.1804 1.7563 -0.7884 C 0 0 0 0 0 0 0.4739 0.9680 0.1321 C 0 0 0 0 0 0 -0.4438 1.4727 0.9738 N 0 0 0 0 0 0 -0.7142 2.7959 0.9325 C 0 0 0 0 0 0 -1.8792 3.3627 2.0790 Cl 0 0 0 0 0 0 0.9094 12.2504 -2.6265 C 0 0 0 0 0 0 5.6493 11.6607 -0.5587 H 0 0 0 0 0 0 5.1586 13.1463 0.2451 H 0 0 0 0 0 0 5.5034 11.7061 1.1940 H 0 0 0 0 0 0 3.1842 11.8775 2.2843 H 0 0 0 0 0 0 2.8384 13.3053 1.3423 H 0 0 0 0 0 0 0.7334 12.1999 2.0524 H 0 0 0 0 0 0 0.7380 13.3972 -0.1215 H 0 0 0 0 0 0 -0.3480 12.0329 -0.1769 H 0 0 0 0 0 0 3.0602 13.2378 -1.2232 H 0 0 0 0 0 0 3.5504 11.7661 -2.0194 H 0 0 0 0 0 0 1.9443 9.7527 -2.1051 H 0 0 0 0 0 0 0.3677 9.8839 -1.3708 H 0 0 0 0 0 0 0.1497 9.9576 1.2155 H 0 0 0 0 0 0 1.5839 9.8712 2.2065 H 0 0 0 0 0 0 3.9092 9.7105 1.1043 H 0 0 0 0 0 0 4.0537 9.6660 -0.6318 H 0 0 0 0 0 0 2.4391 7.7445 1.0315 H 0 0 0 0 0 0 2.5836 7.6995 -0.7025 H 0 0 0 0 0 0 0.0722 7.6983 -0.9179 H 0 0 0 0 0 0 -0.0729 7.7438 0.8294 H 0 0 0 0 0 0 1.6015 5.5722 0.1937 H 0 0 0 0 0 0 1.4251 3.7616 -1.5448 H 0 0 0 0 0 0 1.9063 1.3079 -1.4513 H 0 0 0 0 0 0 0.6524 -0.0953 0.1957 H 0 0 0 0 0 0 1.4511 11.8539 -3.4858 H 0 0 0 0 0 0 -0.1372 11.9648 -2.7378 H 0 0 0 0 0 0 0.9596 13.3384 -2.6803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 11 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 10 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 M END > ZINC03175557 > 2_R_11_7_3_1 > 6_S_8_7_5_24 > 1.50353 > 0.000126687 > 1 > 2_R_11_7_3_1 > 6_S_8_7_5_24 > 2_R_11_7_3_1 > 6_S_8_7_5_24 > ZINC03175557-665 $$$$ ZINC03180376 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -0.3617 1.0596 -0.0450 C 0 0 0 0 0 0 -0.9091 1.5782 1.2692 C 0 0 0 0 0 0 -2.2695 1.9289 1.3785 C 0 0 0 0 0 0 -2.7891 2.4101 2.5988 C 0 0 0 0 0 0 -1.9560 2.5487 3.7362 C 0 0 0 0 0 0 -0.5828 2.1848 3.6018 C 0 0 0 0 0 0 -0.0623 1.7050 2.3869 C 0 0 0 0 0 0 0.2534 2.4358 5.1310 S 0 0 0 0 0 0 -1.2810 3.0013 5.8156 C 0 0 0 0 0 0 -2.3376 3.0090 4.9973 N 0 0 0 0 0 0 -1.5041 3.4410 7.1381 N 0 0 0 0 0 0 -0.6301 3.5310 8.1533 C 0 0 0 0 0 0 0.5708 3.2856 8.0585 O 0 0 0 0 0 0 -1.1677 4.0199 9.4418 C 0 0 0 0 0 0 -0.4941 4.4989 10.5441 C 0 0 0 0 0 0 -1.3850 4.8528 11.5969 C 0 0 0 0 0 0 -2.6807 4.6409 11.2981 C 0 0 0 0 0 0 -2.9129 3.9809 9.7107 S 0 0 0 0 0 0 -3.6330 4.9860 12.3692 C 0 0 0 0 0 0 -2.6855 5.3686 13.5379 C 0 0 0 0 0 0 -1.2344 5.3999 12.9718 C 0 0 0 0 0 0 -4.2563 2.7841 2.6986 C 0 0 0 0 0 0 -0.4581 -0.0255 -0.0918 H 0 0 0 0 0 0 0.6921 1.3160 -0.1594 H 0 0 0 0 0 0 -0.9026 1.4881 -0.8895 H 0 0 0 0 0 0 -2.9185 1.8274 0.5202 H 0 0 0 0 0 0 0.9828 1.4386 2.3265 H 0 0 0 0 0 0 -2.4520 3.7077 7.3453 H 0 0 0 0 0 0 0.5798 4.5964 10.6137 H 0 0 0 0 0 0 -4.2775 4.1430 12.6208 H 0 0 0 0 0 0 -4.2587 5.8270 12.0684 H 0 0 0 0 0 0 -2.7481 4.6009 14.3101 H 0 0 0 0 0 0 -2.9667 6.3134 14.0040 H 0 0 0 0 0 0 -0.5538 4.7989 13.5757 H 0 0 0 0 0 0 -0.8483 6.4193 12.9417 H 0 0 0 0 0 0 -4.3575 3.8329 2.9796 H 0 0 0 0 0 0 -4.7797 2.6310 1.7549 H 0 0 0 0 0 0 -4.7459 2.1800 3.4632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 1 0 0 0 5 6 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 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 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03180376 > 14.8225 > 9.27308e-05 > 1 > ZINC03180376-666 $$$$ ZINC03198210 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.8809 -0.0516 0.3308 C 0 0 0 0 0 0 -1.6402 0.6719 1.4685 C 0 0 0 0 0 0 -1.0000 2.0648 1.7490 C 0 0 0 0 0 0 -1.6356 3.2438 0.9702 C 0 0 2 0 0 0 -1.1986 4.1941 1.2721 H 0 0 0 0 0 0 -3.1234 3.2917 1.2948 C 0 0 0 0 0 0 -3.6008 2.1202 0.4545 C 0 0 2 0 0 0 -3.1614 0.7969 1.1399 C 0 0 0 0 0 0 -2.8291 2.3911 -0.8453 C 0 0 0 0 0 0 -1.5625 3.0435 -0.4805 N 0 0 0 0 0 0 -0.6501 3.5978 -1.4096 C 0 0 0 0 0 0 -0.9655 3.5643 -2.8360 C 0 0 0 0 0 0 -0.2087 4.0504 -3.7545 N 0 0 0 0 0 0 0.9858 4.6576 -3.4290 N 0 0 0 0 0 0 1.4700 4.7169 -2.1475 C 0 0 0 0 0 0 2.5792 5.1867 -1.8839 O 0 0 0 0 0 0 0.5702 4.1604 -1.1148 C 0 0 0 0 0 0 1.2088 4.2548 0.4948 Cl 0 0 0 0 0 0 1.7453 5.1964 -4.5114 C 0 0 0 0 0 0 2.2075 6.5344 -4.4962 C 0 0 0 0 0 0 2.9210 7.0557 -5.5931 C 0 0 0 0 0 0 3.1681 6.2504 -6.7210 C 0 0 0 0 0 0 2.6977 4.9239 -6.7530 C 0 0 0 0 0 0 1.9849 4.4015 -5.6560 C 0 0 0 0 0 0 -5.1234 2.1322 0.2369 C 0 0 0 0 0 0 -1.4784 -0.2107 2.7240 C 0 0 0 0 0 0 -1.3219 -1.0239 0.1094 H 0 0 0 0 0 0 0.1604 -0.2271 0.6035 H 0 0 0 0 0 0 -0.8599 0.5138 -0.5975 H 0 0 0 0 0 0 -1.0908 2.3004 2.8101 H 0 0 0 0 0 0 0.0729 2.0190 1.5658 H 0 0 0 0 0 0 -3.3398 3.1874 2.3589 H 0 0 0 0 0 0 -3.5565 4.2330 0.9522 H 0 0 0 0 0 0 -3.4823 -0.0564 0.5410 H 0 0 0 0 0 0 -3.7297 0.7152 2.0678 H 0 0 0 0 0 0 -3.4073 3.0763 -1.4669 H 0 0 0 0 0 0 -2.6765 1.4778 -1.4210 H 0 0 0 0 0 0 -1.9071 3.0932 -3.1123 H 0 0 0 0 0 0 2.0228 7.1642 -3.6378 H 0 0 0 0 0 0 3.2791 8.0746 -5.5665 H 0 0 0 0 0 0 3.7167 6.6508 -7.5615 H 0 0 0 0 0 0 2.8829 4.3058 -7.6194 H 0 0 0 0 0 0 1.6259 3.3835 -5.6921 H 0 0 0 0 0 0 -5.4343 1.3182 -0.4187 H 0 0 0 0 0 0 -5.6584 2.0198 1.1805 H 0 0 0 0 0 0 -5.4560 3.0663 -0.2171 H 0 0 0 0 0 0 -0.4282 -0.3351 2.9915 H 0 0 0 0 0 0 -1.9818 0.2218 3.5895 H 0 0 0 0 0 0 -1.8969 -1.2059 2.5689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 25 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC03198210 > 4_R_10_6_3_5 > 7_S_9_6_8_25 > 101.588 > 9.158e-05 > 1 > 4_R_10_6_3_5 > 7_S_9_6_8_25 > 4_R_10_6_3_5 > 7_S_9_6_8_25 > ZINC03198210-667 $$$$ ZINC03201856 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.9888 4.4205 -1.3278 C 0 0 0 0 0 0 0.2370 3.2132 -0.7969 C 0 0 0 0 0 0 -1.0832 3.2581 -0.5380 C 0 0 0 0 0 0 -1.9116 2.0835 -0.0465 C 0 0 0 0 0 0 -1.1440 0.7615 -0.2358 C 0 0 0 0 0 0 0.3268 0.8464 0.2236 C 0 0 2 0 0 0 0.2984 1.1369 1.2752 H 0 0 0 0 0 0 1.0841 1.9721 -0.5357 C 0 0 1 0 0 0 1.9042 2.2875 0.1133 H 0 0 0 0 0 0 1.6437 1.4867 -1.7950 N 0 0 0 0 0 0 2.9945 1.3702 -2.0442 C 0 0 0 0 0 0 3.9128 1.7213 -1.3054 O 0 0 0 0 0 0 3.1492 0.8088 -3.2435 O 0 0 0 0 0 0 4.4605 0.5491 -3.7120 C 0 0 0 0 0 0 1.0602 -0.4993 0.1914 C 0 0 0 0 0 0 0.6780 -1.5528 -0.6736 C 0 0 0 0 0 0 1.3933 -2.7661 -0.6789 C 0 0 0 0 0 0 2.4978 -2.9394 0.1757 C 0 0 0 0 0 0 2.8874 -1.8965 1.0362 C 0 0 0 0 0 0 2.1714 -0.6843 1.0430 C 0 0 0 0 0 0 -3.4380 2.0102 -1.0206 S 0 0 0 0 0 0 -4.5341 2.7578 0.2250 C 0 0 0 0 0 0 -3.7083 3.4093 1.3406 C 0 0 0 0 0 0 -2.3013 2.3336 1.7016 S 0 0 0 0 0 0 1.4322 4.1990 -2.2987 H 0 0 0 0 0 0 0.3339 5.2839 -1.4460 H 0 0 0 0 0 0 1.7921 4.6947 -0.6433 H 0 0 0 0 0 0 -1.6261 4.1714 -0.7287 H 0 0 0 0 0 0 -1.1685 0.4990 -1.2934 H 0 0 0 0 0 0 -1.6603 -0.0395 0.2947 H 0 0 0 0 0 0 1.0331 1.1201 -2.5061 H 0 0 0 0 0 0 4.4191 0.0879 -4.6984 H 0 0 0 0 0 0 5.0350 1.4731 -3.7897 H 0 0 0 0 0 0 4.9844 -0.1304 -3.0384 H 0 0 0 0 0 0 -0.1586 -1.4496 -1.3467 H 0 0 0 0 0 0 1.0948 -3.5647 -1.3422 H 0 0 0 0 0 0 3.0472 -3.8695 0.1697 H 0 0 0 0 0 0 3.7384 -2.0229 1.6894 H 0 0 0 0 0 0 2.4877 0.1131 1.7001 H 0 0 0 0 0 0 -5.1446 1.9591 0.6476 H 0 0 0 0 0 0 -5.2142 3.4703 -0.2423 H 0 0 0 0 0 0 -4.3043 3.5734 2.2386 H 0 0 0 0 0 0 -3.3349 4.3805 1.0153 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 24 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 15 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03201856 > 6_S_8_15_5_7 > 8_R_10_2_6_9 > -24.2439 > 8.63569e-05 > 1 > 6_S_8_15_5_7 > 8_R_10_2_6_9 > 6_S_8_15_5_7 > 8_R_10_2_6_9 > ZINC03201856-668 $$$$ ZINC03211839 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.7911 2.3574 11.9434 C 0 0 0 0 0 0 -1.8565 2.3629 10.4302 C 0 0 0 0 0 0 -2.9953 1.8658 9.7677 C 0 0 0 0 0 0 -3.0533 1.8682 8.3606 C 0 0 0 0 0 0 -1.9755 2.3630 7.5896 C 0 0 0 0 0 0 -0.8395 2.8607 8.2680 C 0 0 0 0 0 0 -0.7770 2.8595 9.6748 C 0 0 0 0 0 0 -2.0246 2.3804 6.1261 C 0 0 0 0 0 0 -1.3076 3.1625 5.2528 C 0 0 0 0 0 0 -1.5882 2.9146 3.9072 N 0 0 0 0 0 0 -2.5109 1.9593 3.7375 C 0 0 0 0 0 0 -3.0883 1.2926 5.2634 S 0 0 0 0 0 0 -3.0215 1.4717 2.4470 C 0 0 0 0 0 0 -2.1396 1.2574 1.3291 C 0 0 0 0 0 0 -2.7947 0.7987 0.2132 C 0 0 0 0 0 0 -4.4988 0.6184 0.4858 S 0 0 0 0 0 0 -4.3291 1.1612 2.1312 C 0 0 0 0 0 0 -5.4752 1.2408 2.9145 N 0 0 0 0 0 0 -2.1645 0.4767 -1.1020 C 0 0 0 0 0 0 -0.7462 1.0610 -1.2129 C 0 0 0 0 0 0 0.0486 0.8565 0.0906 C 0 0 0 0 0 0 -0.6496 1.4980 1.3084 C 0 0 0 0 0 0 -1.3618 1.4200 12.2976 H 0 0 0 0 0 0 -1.1743 3.1785 12.3099 H 0 0 0 0 0 0 -2.7859 2.4657 12.3766 H 0 0 0 0 0 0 -3.8310 1.4811 10.3341 H 0 0 0 0 0 0 -3.9440 1.4887 7.8828 H 0 0 0 0 0 0 0.0045 3.2423 7.7132 H 0 0 0 0 0 0 0.1047 3.2404 10.1696 H 0 0 0 0 0 0 -0.5799 3.9218 5.4992 H 0 0 0 0 0 0 -5.4927 1.6285 3.8468 H 0 0 0 0 0 0 -6.3884 1.0206 2.5428 H 0 0 0 0 0 0 -2.7858 0.8441 -1.9196 H 0 0 0 0 0 0 -2.1197 -0.6074 -1.2123 H 0 0 0 0 0 0 -0.8164 2.1316 -1.4108 H 0 0 0 0 0 0 -0.2223 0.6236 -2.0633 H 0 0 0 0 0 0 0.1493 -0.2153 0.2665 H 0 0 0 0 0 0 1.0619 1.2469 -0.0081 H 0 0 0 0 0 0 -0.1859 1.1273 2.2231 H 0 0 0 0 0 0 -0.4656 2.5730 1.2934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 22 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 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03211839 > 33.0025 > 0.000108816 > 1 > ZINC03211839-669 $$$$ ZINC03225955 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.7823 1.4827 -0.1183 C 0 0 0 0 0 0 -2.8328 0.9296 -1.1872 C 0 0 0 0 0 0 -1.3891 1.4405 -1.0088 C 0 0 0 0 0 0 -0.3792 0.9335 -2.0692 C 0 0 1 0 0 0 0.6101 1.2149 -1.7041 H 0 0 0 0 0 0 -0.3824 -0.5694 -2.1939 C 0 0 0 0 0 0 -0.3302 -1.6331 -1.2459 C 0 0 0 0 0 0 -0.3304 -2.8226 -1.8363 N 0 0 0 0 0 0 -0.3793 -2.5738 -3.1666 N 0 0 0 0 0 0 -0.3832 -1.2084 -3.3838 C 0 0 0 0 0 0 -0.3558 -0.5907 -4.6178 N 0 0 0 0 0 0 -0.3535 0.7931 -4.7446 C 0 0 0 0 0 0 -0.2382 1.3722 -5.9529 C 0 0 0 0 0 0 -0.1722 2.8789 -6.1432 C 0 0 0 0 0 0 0.5661 3.5246 -4.9412 C 0 0 0 0 0 0 0.1687 2.9978 -3.5554 C 0 0 0 0 0 0 0.4363 3.6596 -2.5527 O 0 0 0 0 0 0 -0.5761 1.6437 -3.4643 C 0 0 2 0 0 0 -1.6292 1.9111 -3.5322 H 0 0 0 0 0 0 0.6184 3.1956 -7.4263 C 0 0 0 0 0 0 -1.6014 3.4387 -6.2887 C 0 0 0 0 0 0 -0.3949 -3.6434 -4.0945 C 0 0 0 0 0 0 -1.2179 -3.5880 -5.2420 C 0 0 0 0 0 0 -1.2267 -4.6576 -6.1596 C 0 0 0 0 0 0 -0.4192 -5.7882 -5.9336 C 0 0 0 0 0 0 0.3941 -5.8540 -4.7870 C 0 0 0 0 0 0 0.4038 -4.7863 -3.8675 C 0 0 0 0 0 0 -0.4284 -6.8125 -6.8173 F 0 0 0 0 0 0 -0.2713 -1.5612 0.2512 C 0 0 0 0 0 0 -4.7953 1.1076 -0.2664 H 0 0 0 0 0 0 -3.4638 1.1903 0.8827 H 0 0 0 0 0 0 -3.8239 2.5719 -0.1523 H 0 0 0 0 0 0 -3.2100 1.2041 -2.1721 H 0 0 0 0 0 0 -2.8566 -0.1597 -1.1471 H 0 0 0 0 0 0 -1.3888 2.5312 -0.9971 H 0 0 0 0 0 0 -1.0378 1.1481 -0.0196 H 0 0 0 0 0 0 -0.2386 -1.1684 -5.4367 H 0 0 0 0 0 0 -0.1242 0.7650 -6.8403 H 0 0 0 0 0 0 1.6374 3.3461 -5.0346 H 0 0 0 0 0 0 0.4367 4.6069 -4.9530 H 0 0 0 0 0 0 0.1361 2.7751 -8.3099 H 0 0 0 0 0 0 0.7042 4.2716 -7.5842 H 0 0 0 0 0 0 1.6306 2.7909 -7.3831 H 0 0 0 0 0 0 -2.2115 3.2376 -5.4077 H 0 0 0 0 0 0 -1.5913 4.5195 -6.4355 H 0 0 0 0 0 0 -2.1158 2.9985 -7.1439 H 0 0 0 0 0 0 -1.8608 -2.7371 -5.4127 H 0 0 0 0 0 0 -1.8579 -4.6200 -7.0351 H 0 0 0 0 0 0 1.0068 -6.7261 -4.6133 H 0 0 0 0 0 0 1.0247 -4.8414 -2.9845 H 0 0 0 0 0 0 -1.2495 -1.3215 0.6673 H 0 0 0 0 0 0 0.0507 -2.5083 0.6851 H 0 0 0 0 0 0 0.4303 -0.7942 0.5780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03225955 > 4_R_6_18_3_5 > 18_R_16_12_4_19 > 33.9179 > 9.34662e-05 > 1 > 4_R_6_18_3_5 > 18_R_16_12_4_19 > 4_R_6_18_3_5 > 18_R_16_12_4_19 > ZINC03225955-670 $$$$ ZINC03226345 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.7002 -3.1286 3.8271 C 0 0 0 0 0 0 0.0601 -3.0922 2.5347 C 0 0 0 0 0 0 0.3140 -1.9831 1.6815 C 0 0 0 0 0 0 1.0389 -2.5148 0.6745 C 0 0 0 0 0 0 1.2099 -3.8735 0.8967 N 0 0 0 0 0 0 0.5915 -4.2098 2.0576 N 0 0 0 0 0 0 1.9169 -4.8953 0.1008 C 0 0 0 0 0 0 1.8261 -6.2953 0.7555 C 0 0 0 0 0 0 1.2823 -4.9912 -1.3009 C 0 0 0 0 0 0 3.4091 -4.5244 -0.0098 C 0 0 0 0 0 0 1.5304 -1.8025 -0.4006 N 0 0 0 0 0 0 1.2982 -0.4411 -0.5491 C 0 0 0 0 0 0 1.8179 0.2454 -1.5795 C 0 0 0 0 0 0 1.5872 1.7337 -1.7330 C 0 0 0 0 0 0 1.5622 2.4703 -0.3740 C 0 0 0 0 0 0 0.8866 1.6965 0.7671 C 0 0 0 0 0 0 0.7498 2.2302 1.8677 O 0 0 0 0 0 0 0.3686 0.2696 0.4701 C 0 0 2 0 0 0 -0.5452 0.4208 -0.1049 H 0 0 0 0 0 0 -0.0486 -0.5247 1.7631 C 0 0 1 0 0 0 0.4893 -0.1185 2.6206 H 0 0 0 0 0 0 -1.5405 -0.3616 2.0431 C 0 0 0 0 0 0 -2.4988 -1.0693 1.2828 C 0 0 0 0 0 0 -3.8731 -0.9127 1.5487 C 0 0 0 0 0 0 -4.2985 -0.0433 2.5707 C 0 0 0 0 0 0 -3.3491 0.6711 3.3255 C 0 0 0 0 0 0 -1.9743 0.5136 3.0619 C 0 0 0 0 0 0 -5.9813 0.1484 2.8955 Cl 0 0 0 0 0 0 -1.7716 -3.2057 3.6433 H 0 0 0 0 0 0 -0.4038 -3.9790 4.4416 H 0 0 0 0 0 0 -0.5279 -2.2230 4.4083 H 0 0 0 0 0 0 0.7902 -6.6218 0.8578 H 0 0 0 0 0 0 2.3472 -7.0500 0.1664 H 0 0 0 0 0 0 2.2689 -6.2995 1.7525 H 0 0 0 0 0 0 1.3687 -4.0623 -1.8625 H 0 0 0 0 0 0 1.7543 -5.7725 -1.8974 H 0 0 0 0 0 0 0.2204 -5.2312 -1.2305 H 0 0 0 0 0 0 3.8605 -4.4335 0.9792 H 0 0 0 0 0 0 3.9678 -5.2861 -0.5545 H 0 0 0 0 0 0 3.5668 -3.5792 -0.5267 H 0 0 0 0 0 0 2.0988 -2.2919 -1.0749 H 0 0 0 0 0 0 2.4248 -0.2387 -2.3322 H 0 0 0 0 0 0 2.3816 2.1501 -2.3529 H 0 0 0 0 0 0 0.6522 1.8892 -2.2725 H 0 0 0 0 0 0 1.0824 3.4434 -0.4783 H 0 0 0 0 0 0 2.5860 2.6637 -0.0538 H 0 0 0 0 0 0 -2.1801 -1.7390 0.4967 H 0 0 0 0 0 0 -4.6027 -1.4589 0.9693 H 0 0 0 0 0 0 -3.6768 1.3428 4.1051 H 0 0 0 0 0 0 -1.2531 1.0748 3.6398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03226345 > 18_R_16_12_20_19 > 20_S_3_22_18_21 > 25.0658 > 6.79711e-05 > 1 > 18_R_16_12_20_19 > 20_S_3_22_18_21 > 18_R_16_12_20_19 > 20_S_3_22_18_21 > ZINC03226345-671 $$$$ ZINC03243327 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -5.0772 -3.7635 1.3111 C 0 0 0 0 0 0 -5.0275 -2.8718 0.0548 C 0 0 0 0 0 0 -6.2720 -1.9580 0.0785 C 0 0 0 0 0 0 -5.1194 -3.7558 -1.2046 C 0 0 0 0 0 0 -3.7048 -2.0840 0.0350 C 0 0 0 0 0 0 -2.4768 -2.7853 0.0124 C 0 0 0 0 0 0 -1.2467 -2.1000 -0.0061 C 0 0 0 0 0 0 -1.2135 -0.6883 -0.0026 C 0 0 0 0 0 0 -2.4363 0.0202 0.0199 C 0 0 0 0 0 0 -3.6650 -0.6684 0.0384 C 0 0 0 0 0 0 0.0933 0.0265 -0.0223 C 0 0 0 0 0 0 0.1209 1.3122 -0.0193 N 0 0 0 0 0 0 1.3521 1.9115 -0.0380 C 0 0 0 0 0 0 2.5583 1.2615 -0.0594 C 0 0 0 0 0 0 3.6626 2.1590 -0.0758 C 0 0 0 0 0 0 3.2809 3.4514 -0.0641 C 0 0 0 0 0 0 1.5533 3.6567 -0.0391 S 0 0 0 0 0 0 4.3872 4.4254 -0.0849 C 0 0 0 0 0 0 5.6305 3.5075 -0.2398 C 0 0 0 0 0 0 5.1448 2.0333 -0.1048 C 0 0 0 0 0 0 2.5315 -0.1914 -0.0635 C 0 0 0 0 0 0 3.5317 -0.9098 -0.0825 O 0 0 0 0 0 0 1.2649 -0.7275 -0.0439 O 0 0 0 0 0 0 -4.9942 -3.1658 2.2197 H 0 0 0 0 0 0 -6.0137 -4.3192 1.3691 H 0 0 0 0 0 0 -4.2705 -4.4961 1.3289 H 0 0 0 0 0 0 -6.3179 -1.3161 -0.8021 H 0 0 0 0 0 0 -7.1925 -2.5428 0.0922 H 0 0 0 0 0 0 -6.2882 -1.3214 0.9640 H 0 0 0 0 0 0 -4.3138 -4.4881 -1.2540 H 0 0 0 0 0 0 -6.0573 -4.3112 -1.2346 H 0 0 0 0 0 0 -5.0669 -3.1525 -2.1118 H 0 0 0 0 0 0 -2.4679 -3.8651 0.0091 H 0 0 0 0 0 0 -0.3323 -2.6754 -0.0231 H 0 0 0 0 0 0 -2.4436 1.1013 0.0232 H 0 0 0 0 0 0 -4.5673 -0.0773 0.0552 H 0 0 0 0 0 0 4.2873 5.1274 -0.9135 H 0 0 0 0 0 0 4.4176 4.9885 0.8484 H 0 0 0 0 0 0 6.0558 3.6513 -1.2338 H 0 0 0 0 0 0 6.4127 3.7500 0.4800 H 0 0 0 0 0 0 5.5122 1.5812 0.8171 H 0 0 0 0 0 0 5.4836 1.4178 -0.9389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M END > ZINC03243327 > 29.4781 > 9.60723e-05 > 1 > ZINC03243327-672 $$$$ ZINC03250964 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.0292 -5.3622 -8.3741 C 0 0 0 0 0 0 -0.0174 -4.4266 -7.1840 C 0 0 0 0 0 0 -1.2137 -3.7547 -6.8583 C 0 0 0 0 0 0 -1.2563 -2.8810 -5.7542 C 0 0 0 0 0 0 -0.1021 -2.6718 -4.9729 C 0 0 0 0 0 0 1.0933 -3.3450 -5.2972 C 0 0 0 0 0 0 1.1369 -4.2185 -6.4011 C 0 0 0 0 0 0 -0.1461 -1.7473 -3.7754 C 0 0 0 0 0 0 -0.0278 -2.4809 -2.5312 N 0 0 0 0 0 0 -0.0048 -1.9727 -1.2898 C 0 0 0 0 0 0 0.0831 -2.8034 -0.1508 C 0 0 0 0 0 0 0.1656 -4.2339 0.0569 C 0 0 0 0 0 0 0.2308 -4.5498 1.3696 C 0 0 0 0 0 0 0.2115 -3.2090 2.4692 S 0 0 0 0 0 0 0.0977 -2.0977 1.0962 C 0 0 0 0 0 0 0.0353 -0.7447 1.2477 N 0 0 0 0 0 0 -0.0459 -0.1116 0.0798 C 0 0 0 0 0 0 -0.0666 -0.6345 -1.1450 N 0 0 0 0 0 0 -0.1108 1.3979 0.1508 C 0 0 0 0 0 0 0.3195 -5.9986 1.6365 C 0 0 0 0 0 0 0.4438 -6.6004 0.2116 C 0 0 0 0 0 0 0.1988 -5.4480 -0.8034 C 0 0 0 0 0 0 0.3042 -4.8115 -9.2739 H 0 0 0 0 0 0 0.7616 -6.1548 -8.2185 H 0 0 0 0 0 0 -0.9417 -5.8298 -8.5400 H 0 0 0 0 0 0 -2.1032 -3.9057 -7.4528 H 0 0 0 0 0 0 -2.1778 -2.3737 -5.5076 H 0 0 0 0 0 0 1.9785 -3.1882 -4.6977 H 0 0 0 0 0 0 2.0596 -4.7255 -6.6437 H 0 0 0 0 0 0 -1.0760 -1.1767 -3.7712 H 0 0 0 0 0 0 0.6673 -1.0236 -3.8482 H 0 0 0 0 0 0 -0.0078 -3.4855 -2.6062 H 0 0 0 0 0 0 0.8924 1.8167 0.0777 H 0 0 0 0 0 0 -0.7122 1.7992 -0.6652 H 0 0 0 0 0 0 -0.5542 1.7271 1.0909 H 0 0 0 0 0 0 1.1806 -6.2398 2.2607 H 0 0 0 0 0 0 -0.5826 -6.3483 2.1396 H 0 0 0 0 0 0 1.4576 -6.9795 0.0767 H 0 0 0 0 0 0 -0.2337 -7.4406 0.0562 H 0 0 0 0 0 0 0.9906 -5.3990 -1.5522 H 0 0 0 0 0 0 -0.7510 -5.5825 -1.3230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 22 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 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 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03250964 > -32.0383 > 0.000171934 > 1 > ZINC03250964-673 $$$$ ZINC03254288 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.0415 4.6698 -11.2921 C 0 0 0 0 0 0 0.1909 3.1711 -11.0169 C 0 0 0 0 0 0 1.5553 2.7872 -11.6295 C 0 0 0 0 0 0 -0.8943 2.3444 -11.7344 C 0 0 0 0 0 0 0.1189 2.9094 -9.5016 C 0 0 0 0 0 0 -1.0690 3.2111 -8.7974 C 0 0 0 0 0 0 -1.1710 2.9849 -7.4110 C 0 0 0 0 0 0 -0.0857 2.4476 -6.6788 C 0 0 0 0 0 0 1.1034 2.1456 -7.3844 C 0 0 0 0 0 0 1.2057 2.3719 -8.7713 C 0 0 0 0 0 0 -0.1904 2.2076 -5.2151 C 0 0 0 0 0 0 0.8849 1.6971 -4.6055 N 0 0 0 0 0 0 1.8043 0.8090 -1.7660 H 0 0 0 0 0 0 0.8660 1.4532 -3.2858 C 0 0 0 0 0 0 1.9705 0.9323 -2.6857 O 0 0 0 0 0 0 -0.2886 1.7328 -2.5286 C 0 0 0 0 0 0 -0.6455 1.5999 -1.1322 C 0 0 0 0 0 0 -1.9107 2.0145 -0.8973 C 0 0 0 0 0 0 -2.7813 2.6009 -2.2779 S 0 0 0 0 0 0 -1.3693 2.2746 -3.2929 C 0 0 0 0 0 0 -1.3512 2.5221 -4.6298 N 0 0 0 0 0 0 -2.3304 1.9044 0.5133 C 0 0 0 0 0 0 -1.0255 1.4553 1.2220 C 0 0 0 0 0 0 0.0164 1.1270 0.1152 C 0 0 0 0 0 0 0.7013 5.2820 -10.7791 H 0 0 0 0 0 0 0.0262 4.8955 -12.3568 H 0 0 0 0 0 0 -1.0238 5.0024 -10.9572 H 0 0 0 0 0 0 1.7726 1.7267 -11.4963 H 0 0 0 0 0 0 1.5773 2.9831 -12.7020 H 0 0 0 0 0 0 2.3713 3.3591 -11.1859 H 0 0 0 0 0 0 -1.8992 2.6155 -11.4111 H 0 0 0 0 0 0 -0.8567 2.4881 -12.8146 H 0 0 0 0 0 0 -0.7670 1.2787 -11.5405 H 0 0 0 0 0 0 -1.9210 3.6225 -9.3174 H 0 0 0 0 0 0 -2.0972 3.2297 -6.9123 H 0 0 0 0 0 0 1.9549 1.7340 -6.8621 H 0 0 0 0 0 0 2.1394 2.1203 -9.2491 H 0 0 0 0 0 0 -2.7001 2.8558 0.8977 H 0 0 0 0 0 0 -3.1187 1.1583 0.6185 H 0 0 0 0 0 0 -1.1902 0.6164 1.8991 H 0 0 0 0 0 0 -0.6508 2.2827 1.8261 H 0 0 0 0 0 0 0.2087 0.0540 0.0724 H 0 0 0 0 0 0 0.9633 1.6368 0.2984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03254288 > -20.6535 > 7.31814e-05 > 1 > ZINC03254288-674 $$$$ ZINC03254288 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.3080 4.6592 -11.3320 C 0 0 0 0 0 0 0.1718 3.1516 -11.0415 C 0 0 0 0 0 0 1.3505 2.4321 -11.7324 C 0 0 0 0 0 0 -1.1325 2.6243 -11.6715 C 0 0 0 0 0 0 0.1378 2.9225 -9.5194 C 0 0 0 0 0 0 -0.8901 3.5158 -8.7486 C 0 0 0 0 0 0 -0.9532 3.3305 -7.3539 C 0 0 0 0 0 0 0.0160 2.5429 -6.6993 C 0 0 0 0 0 0 1.0488 1.9509 -7.4541 C 0 0 0 0 0 0 1.1086 2.1373 -8.8492 C 0 0 0 0 0 0 -0.0552 2.3361 -5.2246 C 0 0 0 0 0 0 1.0512 2.2738 -4.5281 N 0 0 0 0 0 0 -2.1462 2.1724 -5.1905 H 0 0 0 0 0 0 1.0250 2.0657 -3.1369 C 0 0 0 0 0 0 2.0459 2.0095 -2.4529 O 0 0 0 0 0 0 -0.3156 1.9049 -2.4837 C 0 0 0 0 0 0 -0.6648 1.6843 -1.1204 C 0 0 0 0 0 0 -1.9990 1.5878 -0.9298 C 0 0 0 0 0 0 -2.9250 1.7651 -2.3957 S 0 0 0 0 0 0 -1.4252 1.9698 -3.2768 C 0 0 0 0 0 0 -1.3053 2.1802 -4.6337 N 0 0 0 0 0 0 -2.4086 1.3625 0.4687 C 0 0 0 0 0 0 -1.0563 1.4508 1.2273 C 0 0 0 0 0 0 0.0760 1.5325 0.1606 C 0 0 0 0 0 0 1.2141 5.0647 -10.8802 H 0 0 0 0 0 0 0.3594 4.8564 -12.4032 H 0 0 0 0 0 0 -0.5334 5.2317 -10.9422 H 0 0 0 0 0 0 1.3028 1.3518 -11.5896 H 0 0 0 0 0 0 1.3478 2.6102 -12.8082 H 0 0 0 0 0 0 2.3126 2.7820 -11.3561 H 0 0 0 0 0 0 -2.0127 3.1429 -11.2919 H 0 0 0 0 0 0 -1.1312 2.7494 -12.7547 H 0 0 0 0 0 0 -1.2659 1.5618 -11.4644 H 0 0 0 0 0 0 -1.6415 4.1278 -9.2244 H 0 0 0 0 0 0 -1.7402 3.8101 -6.7911 H 0 0 0 0 0 0 1.8001 1.3495 -6.9619 H 0 0 0 0 0 0 1.9188 1.6631 -9.3804 H 0 0 0 0 0 0 -3.1191 2.1181 0.8056 H 0 0 0 0 0 0 -2.8662 0.3789 0.5792 H 0 0 0 0 0 0 -0.9143 0.6159 1.9142 H 0 0 0 0 0 0 -1.0447 2.3620 1.8265 H 0 0 0 0 0 0 0.6764 0.6222 0.1536 H 0 0 0 0 0 0 0.7447 2.3743 0.3444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03254288 > 12.3705 > 9.37266e-05 > 1 > ZINC03254288-675 $$$$ ZINC03254288 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.0415 4.6698 -11.2921 C 0 0 0 0 0 0 0.1909 3.1711 -11.0169 C 0 0 0 0 0 0 1.5553 2.7872 -11.6295 C 0 0 0 0 0 0 -0.8943 2.3444 -11.7344 C 0 0 0 0 0 0 0.1189 2.9094 -9.5016 C 0 0 0 0 0 0 -1.0690 3.2111 -8.7974 C 0 0 0 0 0 0 -1.1710 2.9849 -7.4110 C 0 0 0 0 0 0 -0.0857 2.4476 -6.6788 C 0 0 0 0 0 0 1.1034 2.1456 -7.3844 C 0 0 0 0 0 0 1.2057 2.3719 -8.7713 C 0 0 0 0 0 0 -0.1904 2.2076 -5.2151 C 0 0 0 0 0 0 0.8849 1.6971 -4.6055 N 0 0 0 0 0 0 1.8043 0.8090 -1.7660 H 0 0 0 0 0 0 0.8660 1.4532 -3.2858 C 0 0 0 0 0 0 1.9705 0.9323 -2.6857 O 0 0 0 0 0 0 -0.2886 1.7328 -2.5286 C 0 0 0 0 0 0 -0.6455 1.5999 -1.1322 C 0 0 0 0 0 0 -1.9107 2.0145 -0.8973 C 0 0 0 0 0 0 -2.7813 2.6009 -2.2779 S 0 0 0 0 0 0 -1.3693 2.2746 -3.2929 C 0 0 0 0 0 0 -1.3512 2.5221 -4.6298 N 0 0 0 0 0 0 -2.3304 1.9044 0.5133 C 0 0 0 0 0 0 -1.0255 1.4553 1.2220 C 0 0 0 0 0 0 0.0164 1.1270 0.1152 C 0 0 0 0 0 0 0.7013 5.2820 -10.7791 H 0 0 0 0 0 0 0.0262 4.8955 -12.3568 H 0 0 0 0 0 0 -1.0238 5.0024 -10.9572 H 0 0 0 0 0 0 1.7726 1.7267 -11.4963 H 0 0 0 0 0 0 1.5773 2.9831 -12.7020 H 0 0 0 0 0 0 2.3713 3.3591 -11.1859 H 0 0 0 0 0 0 -1.8992 2.6155 -11.4111 H 0 0 0 0 0 0 -0.8567 2.4881 -12.8146 H 0 0 0 0 0 0 -0.7670 1.2787 -11.5405 H 0 0 0 0 0 0 -1.9210 3.6225 -9.3174 H 0 0 0 0 0 0 -2.0972 3.2297 -6.9123 H 0 0 0 0 0 0 1.9549 1.7340 -6.8621 H 0 0 0 0 0 0 2.1394 2.1203 -9.2491 H 0 0 0 0 0 0 -2.7001 2.8558 0.8977 H 0 0 0 0 0 0 -3.1187 1.1583 0.6185 H 0 0 0 0 0 0 -1.1902 0.6164 1.8991 H 0 0 0 0 0 0 -0.6508 2.2827 1.8261 H 0 0 0 0 0 0 0.2087 0.0540 0.0724 H 0 0 0 0 0 0 0.9633 1.6368 0.2984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03254288 > -20.6535 > 7.31814e-05 > 1 > ZINC03254288-676 $$$$ ZINC03256364 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.1697 -2.0048 0.8740 C 0 0 0 0 0 0 3.8528 -0.6426 0.3361 C 0 0 0 0 0 0 4.7148 0.2569 -0.3603 C 0 0 0 0 0 0 6.0291 0.4527 -0.8722 C 0 0 0 0 0 0 6.1571 1.6712 -1.5076 C 0 0 0 0 0 0 4.6567 2.6057 -1.4622 S 0 0 0 0 0 0 3.9012 1.3105 -0.5918 C 0 0 0 0 0 0 2.6416 1.0644 -0.0707 N 0 0 0 0 0 0 2.6223 -0.1733 0.4994 N 0 0 0 0 0 0 1.4777 1.8728 -0.0838 C 0 0 0 0 0 0 0.1998 1.2713 -0.1390 C 0 0 0 0 0 0 -0.9629 2.0671 -0.1543 C 0 0 0 0 0 0 -0.8564 3.4693 -0.1091 C 0 0 0 0 0 0 0.4117 4.0760 -0.0449 C 0 0 0 0 0 0 1.5756 3.2815 -0.0303 C 0 0 0 0 0 0 -1.9721 4.2345 -0.1245 F 0 0 0 0 0 0 7.3449 2.2656 -2.1537 C 0 0 0 0 0 0 8.4587 1.8052 -1.9162 O 0 0 0 0 0 0 7.1269 3.2701 -3.0208 N 0 0 0 0 0 0 8.0995 4.0261 -3.8159 C 0 0 0 0 0 0 8.8438 3.0955 -4.7944 C 0 0 0 0 0 0 7.3076 5.0677 -4.6249 C 0 0 0 0 0 0 9.0989 4.7611 -2.9001 C 0 0 0 0 0 0 3.5486 -2.7653 0.4009 H 0 0 0 0 0 0 5.2123 -2.2668 0.6955 H 0 0 0 0 0 0 3.9938 -2.0505 1.9487 H 0 0 0 0 0 0 6.8210 -0.2752 -0.7714 H 0 0 0 0 0 0 0.1115 0.1948 -0.1713 H 0 0 0 0 0 0 -1.9374 1.6042 -0.1985 H 0 0 0 0 0 0 0.4862 5.1523 -0.0011 H 0 0 0 0 0 0 2.5387 3.7626 0.0393 H 0 0 0 0 0 0 6.1618 3.5323 -3.1415 H 0 0 0 0 0 0 8.1503 2.5441 -5.4301 H 0 0 0 0 0 0 9.5103 3.6597 -5.4475 H 0 0 0 0 0 0 9.4592 2.3634 -4.2700 H 0 0 0 0 0 0 6.7615 5.7521 -3.9742 H 0 0 0 0 0 0 7.9704 5.6725 -5.2454 H 0 0 0 0 0 0 6.5847 4.5949 -5.2912 H 0 0 0 0 0 0 9.7200 4.0649 -2.3352 H 0 0 0 0 0 0 9.7752 5.3916 -3.4782 H 0 0 0 0 0 0 8.5878 5.4013 -2.1804 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 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03256364 > -0.670067 > 7.86747e-05 > 1 > ZINC03256364-677 $$$$ ZINC03256373 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.2866 -1.9063 0.9242 C 0 0 0 0 0 0 3.9153 -0.5677 0.3624 C 0 0 0 0 0 0 4.7388 0.3505 -0.3557 C 0 0 0 0 0 0 6.0422 0.5866 -0.8784 C 0 0 0 0 0 0 6.1205 1.7969 -1.5371 C 0 0 0 0 0 0 4.5854 2.6737 -1.5020 S 0 0 0 0 0 0 3.8843 1.3676 -0.6028 C 0 0 0 0 0 0 2.6375 1.0836 -0.0703 N 0 0 0 0 0 0 2.6685 -0.1427 0.5236 N 0 0 0 0 0 0 1.4433 1.8463 -0.0925 C 0 0 0 0 0 0 0.1893 1.1952 -0.1285 C 0 0 0 0 0 0 -1.0033 1.9453 -0.1526 C 0 0 0 0 0 0 -0.9507 3.3511 -0.1355 C 0 0 0 0 0 0 0.2934 4.0072 -0.0906 C 0 0 0 0 0 0 1.4871 3.2585 -0.0672 C 0 0 0 0 0 0 -2.0951 4.0725 -0.1593 F 0 0 0 0 0 0 7.2812 2.4232 -2.2019 C 0 0 0 0 0 0 8.4145 2.0035 -1.9812 O 0 0 0 0 0 0 7.0313 3.4130 -3.0720 N 0 0 0 0 0 0 8.0403 4.1378 -3.8371 C 0 0 0 0 0 0 8.3198 3.4191 -5.1654 C 0 0 0 0 0 0 7.5746 5.5826 -4.0615 C 0 0 0 0 0 0 3.6925 -2.6988 0.4693 H 0 0 0 0 0 0 5.3375 -2.1318 0.7446 H 0 0 0 0 0 0 4.1181 -1.9380 2.0006 H 0 0 0 0 0 0 6.8616 -0.1088 -0.7686 H 0 0 0 0 0 0 0.1423 0.1157 -0.1392 H 0 0 0 0 0 0 -1.9595 1.4445 -0.1821 H 0 0 0 0 0 0 0.3267 5.0863 -0.0684 H 0 0 0 0 0 0 2.4313 3.7775 -0.0127 H 0 0 0 0 0 0 6.0678 3.6736 -3.2077 H 0 0 0 0 0 0 8.9687 4.1723 -3.2619 H 0 0 0 0 0 0 7.4244 3.3512 -5.7838 H 0 0 0 0 0 0 9.0835 3.9429 -5.7410 H 0 0 0 0 0 0 8.6838 2.4053 -4.9923 H 0 0 0 0 0 0 7.3999 6.0921 -3.1130 H 0 0 0 0 0 0 8.3296 6.1548 -4.6020 H 0 0 0 0 0 0 6.6519 5.6243 -4.6412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 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 22 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03256373 > -1.03728 > 5.55543e-05 > 1 > ZINC03256373-678 $$$$ ZINC03265757 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.2711 3.5401 -0.6414 C 0 0 0 0 0 0 -0.8510 3.2487 -1.1831 C 0 0 0 0 0 0 -0.6118 1.7135 -1.3236 C 0 0 0 0 0 0 0.0391 1.0478 -0.0878 C 0 0 1 0 0 0 0.2133 -0.0145 -0.2657 H 0 0 0 0 0 0 1.3649 1.7500 0.1924 C 0 0 0 0 0 0 0.8613 3.0380 0.8301 C 0 0 1 0 0 0 0.2420 3.9229 -0.2900 C 0 0 0 0 0 0 -0.2021 2.4957 1.7954 C 0 0 0 0 0 0 -0.7475 1.2991 1.1299 N 0 0 0 0 0 0 -1.7702 0.5139 1.6012 C 0 0 0 0 0 0 -2.2679 -0.9024 0.8493 S 0 0 0 0 0 0 -2.2933 1.0958 2.7158 N 0 0 0 0 0 0 -3.2921 0.7492 3.5520 C 0 0 0 0 0 0 -3.9538 -0.2857 3.5079 O 0 0 0 0 0 0 -3.5482 1.7021 4.6573 C 0 0 0 0 0 0 -4.2266 1.5180 5.8351 C 0 0 0 0 0 0 -4.2788 2.6910 6.6462 C 0 0 0 0 0 0 -3.6469 3.7639 6.0725 C 0 0 0 0 0 0 -2.9788 3.3549 4.5149 S 0 0 0 0 0 0 1.9675 3.8046 1.5720 C 0 0 0 0 0 0 -0.7936 3.8805 -2.5895 C 0 0 0 0 0 0 -2.4621 4.6123 -0.5871 H 0 0 0 0 0 0 -3.0348 3.1128 -1.2926 H 0 0 0 0 0 0 -2.4502 3.1367 0.3506 H 0 0 0 0 0 0 0.0460 1.5215 -2.1725 H 0 0 0 0 0 0 -1.5438 1.2050 -1.5748 H 0 0 0 0 0 0 1.9639 1.1664 0.8940 H 0 0 0 0 0 0 1.9668 1.9126 -0.7032 H 0 0 0 0 0 0 -0.1484 4.8469 0.1386 H 0 0 0 0 0 0 1.0658 4.2422 -0.9304 H 0 0 0 0 0 0 0.2553 2.1938 2.7393 H 0 0 0 0 0 0 -0.9566 3.2532 2.0093 H 0 0 0 0 0 0 -1.8490 1.9628 2.9584 H 0 0 0 0 0 0 -4.6816 0.5827 6.1305 H 0 0 0 0 0 0 -4.7760 2.7045 7.6063 H 0 0 0 0 0 0 -3.5414 4.7669 6.4636 H 0 0 0 0 0 0 2.7554 4.1213 0.8877 H 0 0 0 0 0 0 1.5726 4.6976 2.0572 H 0 0 0 0 0 0 2.4337 3.1890 2.3420 H 0 0 0 0 0 0 0.1769 3.7246 -3.0625 H 0 0 0 0 0 0 -1.5467 3.4502 -3.2511 H 0 0 0 0 0 0 -0.9663 4.9568 -2.5523 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 8 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC03265757 > 4_S_10_6_3_5 > 7_R_9_6_8_21 > 44.1637 > 5.3835e-05 > 1 > 4_S_10_6_3_5 > 7_R_9_6_8_21 > 4_S_10_6_3_5 > 7_R_9_6_8_21 > ZINC03265757-679 $$$$ ZINC03265759 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.5121 6.8154 -3.1162 C 0 0 0 0 0 0 5.6474 7.5324 -2.3468 C 0 0 0 0 0 0 5.0765 8.6639 -1.4369 C 0 0 0 0 0 0 4.7644 8.2270 0.0141 C 0 0 2 0 0 0 4.4061 9.0712 0.6052 H 0 0 0 0 0 0 6.0431 7.6681 0.6321 C 0 0 0 0 0 0 6.0966 6.3030 -0.0411 C 0 0 2 0 0 0 6.5048 6.5121 -1.5279 C 0 0 0 0 0 0 4.6385 5.8442 0.1010 C 0 0 0 0 0 0 3.8408 7.0820 0.0396 N 0 0 0 0 0 0 2.4704 7.1566 0.0702 C 0 0 0 0 0 0 1.6260 8.6072 0.1115 S 0 0 0 0 0 0 1.9605 5.8945 0.0282 N 0 0 0 0 0 0 0.7026 5.4099 0.0348 C 0 0 0 0 0 0 -0.3306 6.0654 0.1503 O 0 0 0 0 0 0 0.5953 3.9342 -0.0434 C 0 0 0 0 0 0 -0.4593 3.1135 0.2660 C 0 0 0 0 0 0 -0.1854 1.7316 0.0380 C 0 0 0 0 0 0 1.0752 1.5126 -0.4541 C 0 0 0 0 0 0 1.9520 3.0061 -0.6550 S 0 0 0 0 0 0 7.0690 5.3368 0.6535 C 0 0 0 0 0 0 6.5472 8.1792 -3.4203 C 0 0 0 0 0 0 3.9461 7.5200 -3.7269 H 0 0 0 0 0 0 4.9089 6.0561 -3.7907 H 0 0 0 0 0 0 3.7936 6.3199 -2.4704 H 0 0 0 0 0 0 4.1900 9.1073 -1.8929 H 0 0 0 0 0 0 5.7953 9.4824 -1.3757 H 0 0 0 0 0 0 5.9334 7.5741 1.7140 H 0 0 0 0 0 0 6.9227 8.2845 0.4395 H 0 0 0 0 0 0 7.5415 6.8529 -1.5246 H 0 0 0 0 0 0 6.5318 5.5521 -2.0452 H 0 0 0 0 0 0 4.4782 5.3718 1.0718 H 0 0 0 0 0 0 4.3794 5.1238 -0.6754 H 0 0 0 0 0 0 2.6653 5.1817 -0.0267 H 0 0 0 0 0 0 -1.4087 3.4663 0.6445 H 0 0 0 0 0 0 -0.9165 0.9602 0.2370 H 0 0 0 0 0 0 1.5370 0.5706 -0.7181 H 0 0 0 0 0 0 7.0551 4.3542 0.1811 H 0 0 0 0 0 0 8.0932 5.7093 0.6113 H 0 0 0 0 0 0 6.8155 5.2012 1.7054 H 0 0 0 0 0 0 7.3841 8.7180 -2.9741 H 0 0 0 0 0 0 6.9665 7.4316 -4.0947 H 0 0 0 0 0 0 5.9916 8.8944 -4.0283 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 8 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC03265759 > 4_R_10_6_3_5 > 7_S_9_6_8_21 > 44.1637 > 6.63971e-05 > 1 > 4_R_10_6_3_5 > 7_S_9_6_8_21 > 4_R_10_6_3_5 > 7_S_9_6_8_21 > ZINC03265759-680 $$$$ ZINC03265867 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.4881 3.2718 -0.1345 C 0 0 0 0 0 0 -1.3484 1.8588 -0.1474 O 0 0 0 0 0 0 -0.0846 1.3144 -0.0670 C 0 0 0 0 0 0 1.0991 2.0863 0.0074 C 0 0 0 0 0 0 2.3578 1.4639 0.0876 C 0 0 0 0 0 0 2.4623 0.0539 0.1082 C 0 0 0 0 0 0 1.2783 -0.7140 0.0121 C 0 0 0 0 0 0 0.0068 -0.0951 -0.0698 C 0 0 0 0 0 0 -1.1779 -0.7943 -0.1595 O 0 0 0 0 0 0 -1.1464 -2.2137 -0.1610 C 0 0 0 0 0 0 3.8203 -0.6507 0.1761 C 0 0 1 0 0 0 4.3015 -0.9917 -1.2743 C 0 0 0 0 0 0 5.5874 -0.2844 -1.4358 N 0 3 0 0 0 0 5.8202 0.3552 -0.2882 C 0 0 0 0 0 0 4.9182 0.2006 0.6534 N 0 0 0 0 0 0 5.1426 0.8254 1.9641 C 0 0 0 0 0 0 6.4451 1.6668 1.8536 C 0 0 0 0 0 0 7.1485 1.4297 0.1862 S 0 0 0 0 0 0 6.3511 -0.1475 -2.6488 C 0 0 0 0 0 0 5.6871 0.0970 -3.8701 C 0 0 0 0 0 0 6.4350 0.2098 -5.0587 C 0 0 0 0 0 0 7.8365 0.0709 -5.0271 C 0 0 0 0 0 0 8.4948 -0.1847 -3.8082 C 0 0 0 0 0 0 7.7531 -0.2984 -2.6161 C 0 0 0 0 0 0 3.7236 -1.8648 0.8875 O 0 0 0 0 0 0 -1.0967 3.7039 0.7873 H 0 0 0 0 0 0 -0.9916 3.7300 -0.9908 H 0 0 0 0 0 0 -2.5462 3.5274 -0.1934 H 0 0 0 0 0 0 1.0619 3.1655 -0.0010 H 0 0 0 0 0 0 3.2291 2.1011 0.1244 H 0 0 0 0 0 0 1.3521 -1.7907 -0.0125 H 0 0 0 0 0 0 -2.1660 -2.5935 -0.2291 H 0 0 0 0 0 0 -0.5946 -2.6001 -1.0188 H 0 0 0 0 0 0 -0.7114 -2.6051 0.7593 H 0 0 0 0 0 0 4.4524 -2.0627 -1.4170 H 0 0 0 0 0 0 3.5873 -0.6538 -2.0258 H 0 0 0 0 0 0 4.2913 1.4448 2.2473 H 0 0 0 0 0 0 5.2496 0.0443 2.7178 H 0 0 0 0 0 0 6.2412 2.7265 2.0136 H 0 0 0 0 0 0 7.1752 1.3590 2.6036 H 0 0 0 0 0 0 4.6137 0.2089 -3.9152 H 0 0 0 0 0 0 5.9367 0.4028 -5.9991 H 0 0 0 0 0 0 8.4086 0.1572 -5.9415 H 0 0 0 0 0 0 9.5705 -0.2965 -3.7917 H 0 0 0 0 0 0 8.2702 -0.5064 -1.6904 H 0 0 0 0 0 0 2.9414 -1.8420 1.4240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M CHG 1 13 1 M END > ZINC03265867 > 11_R_25_15_12_6 > 69.0933 > 0.00015583 > 1 > 11_R_25_15_12_6 > 11_R_25_15_12_6 > ZINC03265867-681 $$$$ ZINC03265869 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.9164 2.8352 4.4833 C 0 0 0 0 0 0 -2.0679 2.4046 3.4295 O 0 0 0 0 0 0 -1.5808 3.3409 2.5428 C 0 0 0 0 0 0 -1.8657 4.7246 2.6273 C 0 0 0 0 0 0 -1.3344 5.6259 1.6871 C 0 0 0 0 0 0 -0.5118 5.1624 0.6345 C 0 0 0 0 0 0 -0.2176 3.7813 0.5619 C 0 0 0 0 0 0 -0.7482 2.8672 1.5048 C 0 0 0 0 0 0 -0.4968 1.5120 1.4786 O 0 0 0 0 0 0 0.3238 0.9797 0.4497 C 0 0 0 0 0 0 0.0946 6.1123 -0.4008 C 0 0 2 0 0 0 1.5945 6.3898 -0.0510 C 0 0 0 0 0 0 1.6778 7.8437 0.1924 N 0 3 0 0 0 0 0.4673 8.3416 -0.0688 C 0 0 0 0 0 0 -0.4668 7.4696 -0.3768 N 0 0 0 0 0 0 -1.7581 7.9660 -0.8728 C 0 0 0 0 0 0 -1.7347 9.5151 -0.7560 C 0 0 0 0 0 0 -0.0745 10.0256 -0.2004 S 0 0 0 0 0 0 2.8789 8.6201 0.3672 C 0 0 0 0 0 0 4.0428 8.2924 -0.3614 C 0 0 0 0 0 0 5.2196 9.0425 -0.1683 C 0 0 0 0 0 0 5.2350 10.1082 0.7529 C 0 0 0 0 0 0 4.0749 10.4262 1.4860 C 0 0 0 0 0 0 2.8949 9.6804 1.2974 C 0 0 0 0 0 0 0.0619 5.5278 -1.6841 O 0 0 0 0 0 0 -2.4054 3.5330 5.1479 H 0 0 0 0 0 0 -3.8266 3.2982 4.0999 H 0 0 0 0 0 0 -3.2133 1.9721 5.0793 H 0 0 0 0 0 0 -2.4918 5.1174 3.4145 H 0 0 0 0 0 0 -1.5750 6.6717 1.8076 H 0 0 0 0 0 0 0.4330 3.4275 -0.2237 H 0 0 0 0 0 0 0.4043 -0.0997 0.5795 H 0 0 0 0 0 0 1.3330 1.3911 0.4905 H 0 0 0 0 0 0 -0.1043 1.1603 -0.5371 H 0 0 0 0 0 0 1.9146 5.8520 0.8425 H 0 0 0 0 0 0 2.2574 6.1026 -0.8676 H 0 0 0 0 0 0 -1.8805 7.6607 -1.9128 H 0 0 0 0 0 0 -2.5805 7.5347 -0.3014 H 0 0 0 0 0 0 -1.9587 9.9850 -1.7148 H 0 0 0 0 0 0 -2.4798 9.8643 -0.0398 H 0 0 0 0 0 0 4.0521 7.4823 -1.0757 H 0 0 0 0 0 0 6.1147 8.8036 -0.7264 H 0 0 0 0 0 0 6.1402 10.6826 0.8992 H 0 0 0 0 0 0 4.0946 11.2427 2.1948 H 0 0 0 0 0 0 2.0155 9.9297 1.8736 H 0 0 0 0 0 0 -0.5434 4.7968 -1.6680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M CHG 1 13 1 M END > ZINC03265869 > 11_S_25_15_12_6 > 68.5842 > 5.14656e-05 > 1 > 11_S_25_15_12_6 > 11_S_25_15_12_6 > ZINC03265869-682 $$$$ ZINC03290365 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.4774 -4.5463 0.0275 C 0 0 0 0 0 0 1.5996 -3.5280 0.2470 C 0 0 0 0 0 0 1.0816 -2.2335 0.0100 O 0 0 0 0 0 0 1.8578 -1.1540 0.1866 C 0 0 0 0 0 0 3.0376 -1.2096 0.5410 O 0 0 0 0 0 0 1.1791 0.1208 -0.0891 C 0 0 0 0 0 0 1.7981 1.3374 -0.0420 C 0 0 0 0 0 0 0.7643 2.2530 -0.3894 C 0 0 0 0 0 0 -0.3889 1.6369 -0.6248 N 0 0 0 0 0 0 -0.1495 0.3199 -0.4325 N 0 0 0 0 0 0 -1.2020 -0.6066 -0.6042 C 0 0 0 0 0 0 -1.5451 -1.0063 -1.9110 C 0 0 0 0 0 0 -2.5635 -1.9558 -2.1176 C 0 0 0 0 0 0 -3.2466 -2.5078 -1.0153 C 0 0 0 0 0 0 -2.9153 -2.0972 0.2923 C 0 0 0 0 0 0 -1.8971 -1.1440 0.5068 C 0 0 0 0 0 0 -1.5650 -0.7093 1.9235 C 0 0 0 0 0 0 -4.3443 -3.5278 -1.2347 C 0 0 0 0 0 0 0.8340 3.7046 -0.5077 C 0 0 0 0 0 0 -0.1603 4.5879 -0.8427 C 0 0 0 0 0 0 0.2791 5.9453 -0.8580 C 0 0 0 0 0 0 1.6047 6.0779 -0.5337 C 0 0 0 0 0 0 2.3414 4.5318 -0.2020 S 0 0 0 0 0 0 0.0945 -4.4923 -0.9920 H 0 0 0 0 0 0 0.8325 -5.5621 0.2006 H 0 0 0 0 0 0 -0.3566 -4.3606 0.7050 H 0 0 0 0 0 0 2.4315 -3.7254 -0.4306 H 0 0 0 0 0 0 1.9792 -3.5977 1.2675 H 0 0 0 0 0 0 2.8315 1.5364 0.1984 H 0 0 0 0 0 0 -1.0202 -0.5813 -2.7539 H 0 0 0 0 0 0 -2.8168 -2.2543 -3.1244 H 0 0 0 0 0 0 -3.4490 -2.5131 1.1346 H 0 0 0 0 0 0 -1.5139 0.3785 1.9863 H 0 0 0 0 0 0 -2.3214 -1.0481 2.6314 H 0 0 0 0 0 0 -0.6028 -1.1185 2.2303 H 0 0 0 0 0 0 -5.3116 -3.0294 -1.3005 H 0 0 0 0 0 0 -4.1813 -4.0852 -2.1575 H 0 0 0 0 0 0 -4.3805 -4.2426 -0.4122 H 0 0 0 0 0 0 -1.1752 4.2971 -1.0733 H 0 0 0 0 0 0 -0.3852 6.7616 -1.1031 H 0 0 0 0 0 0 2.1938 6.9814 -0.4686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 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 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 M END > ZINC03290365 > 13.7023 > 9.8534e-05 > 1 > ZINC03290365-683 $$$$ ZINC03314875 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.5913 1.4432 -0.1497 C 0 0 0 0 0 0 1.2164 0.0681 -0.2212 C 0 0 0 0 0 0 -0.1079 -0.1497 0.0624 C 0 0 0 0 0 0 -0.9196 1.3559 0.4504 S 0 0 0 0 0 0 0.5482 2.2623 0.1974 C 0 0 0 0 0 0 -0.8689 -1.4208 0.1086 C 0 0 0 0 0 0 -0.2378 -2.4754 0.1265 O 0 0 0 0 0 0 -2.2145 -1.2893 0.0809 N 0 0 0 0 0 0 -3.2251 -2.2033 0.1023 C 0 0 0 0 0 0 -3.1250 -3.8750 0.1859 S 0 0 0 0 0 0 -4.3966 -1.5138 0.0427 N 0 0 0 0 0 0 -5.7460 -2.0871 0.0220 C 0 0 0 0 0 0 -6.2047 -2.4298 -1.4192 C 0 0 0 0 0 0 -7.5835 -3.1210 -1.3525 C 0 0 0 0 0 0 -8.6084 -2.1611 -0.7090 C 0 0 0 0 0 0 -8.7210 -0.8810 -1.5651 C 0 0 0 0 0 0 -7.3428 -0.1881 -1.6356 C 0 0 0 0 0 0 -6.3177 -1.1478 -2.2777 C 0 0 0 0 0 0 -6.8829 0.1850 -0.2099 C 0 0 0 0 0 0 -6.7645 -1.1002 0.6449 C 0 0 0 0 0 0 -8.1454 -1.7884 0.7170 C 0 0 0 0 0 0 2.6010 1.7746 -0.3492 H 0 0 0 0 0 0 1.9164 -0.7163 -0.4740 H 0 0 0 0 0 0 0.5549 3.3361 0.3271 H 0 0 0 0 0 0 -2.4918 -0.3264 0.0396 H 0 0 0 0 0 0 -4.3736 -0.5105 -0.0162 H 0 0 0 0 0 0 -5.7593 -2.9944 0.6282 H 0 0 0 0 0 0 -5.4914 -3.1147 -1.8803 H 0 0 0 0 0 0 -7.9100 -3.4107 -2.3520 H 0 0 0 0 0 0 -7.5132 -4.0441 -0.7750 H 0 0 0 0 0 0 -9.5817 -2.6510 -0.6585 H 0 0 0 0 0 0 -9.4639 -0.2054 -1.1388 H 0 0 0 0 0 0 -9.0723 -1.1276 -2.5680 H 0 0 0 0 0 0 -7.4237 0.7156 -2.2411 H 0 0 0 0 0 0 -6.6274 -1.4047 -3.2915 H 0 0 0 0 0 0 -5.3463 -0.6624 -2.3747 H 0 0 0 0 0 0 -7.5986 0.8710 0.2454 H 0 0 0 0 0 0 -5.9351 0.7216 -0.2454 H 0 0 0 0 0 0 -6.4490 -0.8401 1.6563 H 0 0 0 0 0 0 -8.0901 -2.6818 1.3409 H 0 0 0 0 0 0 -8.8737 -1.1293 1.1911 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC03314875 > 30.3595 > 8.75445e-05 > 1 > ZINC03314875-684 $$$$ ZINC03319534 3D Structure written by MMmdl. 39 43 0 0 1 0 999 V2000 3.4956 1.3120 -4.8795 C 0 0 0 0 0 0 4.6687 0.7772 -5.4554 C 0 0 0 0 0 0 5.3220 -0.2699 -4.7845 C 0 0 0 0 0 0 4.8329 -0.7700 -3.5853 C 0 0 0 0 0 0 3.6664 -0.2494 -2.9985 C 0 0 0 0 0 0 2.9854 0.8010 -3.6582 C 0 0 0 0 0 0 1.8801 1.3140 -3.0841 N 0 0 0 0 0 0 0.6707 1.7288 -3.5060 C 0 0 0 0 0 0 -0.3545 2.0280 -2.5801 C 0 0 0 0 0 0 -0.4492 2.0117 -1.1351 C 0 0 0 0 0 0 -1.6745 2.3884 -0.7060 C 0 0 0 0 0 0 -2.8139 2.8007 -1.9462 S 0 0 0 0 0 0 -1.5905 2.4449 -3.1746 C 0 0 0 0 0 0 -1.8343 2.5650 -4.5087 N 0 0 0 0 0 0 -0.7694 2.2432 -5.2382 C 0 0 0 0 0 0 0.4314 1.8444 -4.8260 N 0 0 0 0 0 0 -1.8235 2.3955 0.7623 C 0 0 0 0 0 0 -0.3850 2.0816 1.2513 C 0 0 0 0 0 0 0.4562 1.6927 0.0027 C 0 0 0 0 0 0 5.6949 -1.8842 -3.0585 C 0 0 0 0 0 0 6.9243 -1.8754 -3.9991 C 0 0 0 0 0 0 6.5736 -0.9837 -5.2148 C 0 0 0 0 0 0 2.9878 2.1211 -5.3834 H 0 0 0 0 0 0 5.0501 1.1666 -6.3875 H 0 0 0 0 0 0 3.3037 -0.6574 -2.0670 H 0 0 0 0 0 0 1.8588 1.1793 -2.0869 H 0 0 0 0 0 0 -0.8955 2.3158 -6.3085 H 0 0 0 0 0 0 -2.1795 3.3603 1.1252 H 0 0 0 0 0 0 -2.5286 1.6251 1.0764 H 0 0 0 0 0 0 -0.3678 1.3096 2.0213 H 0 0 0 0 0 0 0.0395 2.9832 1.6950 H 0 0 0 0 0 0 0.7035 0.6304 0.0174 H 0 0 0 0 0 0 1.3880 2.2584 -0.0429 H 0 0 0 0 0 0 5.9709 -1.7177 -2.0167 H 0 0 0 0 0 0 5.1487 -2.8254 -3.1298 H 0 0 0 0 0 0 7.7564 -1.4126 -3.4672 H 0 0 0 0 0 0 7.2474 -2.8764 -4.2859 H 0 0 0 0 0 0 6.3583 -1.5847 -6.0989 H 0 0 0 0 0 0 7.3713 -0.2802 -5.4557 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03319534 > -8.45315 > 9.71243e-05 > 1 > ZINC03319534-685 $$$$ ZINC03323230 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.6439 5.2758 0.2369 C 0 0 0 0 0 0 -6.2374 5.4893 0.6841 C 0 0 0 0 0 0 -5.7746 6.3855 1.6139 C 0 0 0 0 0 0 -4.3612 6.3235 1.7970 C 0 0 0 0 0 0 -3.7577 5.3719 1.0173 C 0 0 0 0 0 0 -4.9295 4.5546 0.0052 S 0 0 0 0 0 0 -2.3309 5.0068 0.8956 C 0 0 0 0 0 0 -1.4678 5.8029 1.2588 O 0 0 0 0 0 0 -2.0765 3.7651 0.4582 N 0 0 0 0 0 0 -0.8467 3.1067 0.1968 C 0 0 0 0 0 0 0.4078 3.7597 0.1314 C 0 0 0 0 0 0 1.5678 3.0302 -0.1914 C 0 0 0 0 0 0 1.4841 1.6515 -0.4585 C 0 0 0 0 0 0 0.2394 0.9974 -0.4001 C 0 0 0 0 0 0 -0.9266 1.7176 -0.0672 C 0 0 0 0 0 0 -2.1168 1.0798 0.0039 N 0 0 0 0 0 0 -2.6922 0.7387 1.3056 C 0 0 0 0 0 0 -4.2278 0.8112 1.2807 C 0 0 0 0 0 0 -4.8055 -0.0317 0.1347 C 0 0 0 0 0 0 -4.1605 0.3795 -1.1967 C 0 0 0 0 0 0 -2.6277 0.2943 -1.1174 C 0 0 0 0 0 0 3.0953 3.8268 -0.2718 Cl 0 0 0 0 0 0 -7.7659 5.5688 -0.8061 H 0 0 0 0 0 0 -7.9241 4.2261 0.3274 H 0 0 0 0 0 0 -8.3420 5.8622 0.8349 H 0 0 0 0 0 0 -6.3923 7.0818 2.1630 H 0 0 0 0 0 0 -3.8310 6.9664 2.4849 H 0 0 0 0 0 0 -2.8729 3.1644 0.2946 H 0 0 0 0 0 0 0.5038 4.8192 0.3110 H 0 0 0 0 0 0 2.3766 1.0968 -0.7078 H 0 0 0 0 0 0 0.1853 -0.0623 -0.5992 H 0 0 0 0 0 0 -2.3731 -0.2696 1.5742 H 0 0 0 0 0 0 -2.3018 1.4007 2.0808 H 0 0 0 0 0 0 -4.5444 1.8477 1.1698 H 0 0 0 0 0 0 -4.6304 0.4710 2.2354 H 0 0 0 0 0 0 -5.8880 0.0880 0.0848 H 0 0 0 0 0 0 -4.6139 -1.0887 0.3239 H 0 0 0 0 0 0 -4.4560 1.3990 -1.4489 H 0 0 0 0 0 0 -4.5273 -0.2560 -2.0035 H 0 0 0 0 0 0 -2.1904 0.6493 -2.0524 H 0 0 0 0 0 0 -2.3156 -0.7444 -0.9981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC03323230 > 1.1033 > 0.000102547 > 1 > ZINC03323230-686 $$$$ ZINC03324285 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.0030 3.3987 1.5917 C 0 0 0 0 0 0 -6.7446 2.3894 0.7435 C 0 0 0 0 0 0 -8.1625 2.3543 0.4791 C 0 0 0 0 0 0 -8.4179 1.2484 -0.3026 C 0 0 0 0 0 0 -7.2057 0.6369 -0.5262 N 0 0 0 0 0 0 -7.0622 -0.1837 -1.0948 H 0 0 0 0 0 0 -6.1846 1.3235 0.0811 C 0 0 0 0 0 0 -4.8128 0.8371 -0.0517 C 0 0 0 0 0 0 -4.4012 -0.4468 -0.3166 C 0 0 0 0 0 0 -2.6673 -0.5871 -0.4088 S 0 0 0 0 0 0 -2.5385 1.1403 -0.0841 C 0 0 0 0 0 0 -3.7336 1.7179 0.0710 N 0 0 0 0 0 0 -1.2490 1.8320 -0.0023 C 0 0 0 0 0 0 -1.2162 3.2271 0.2143 C 0 0 0 0 0 0 0.0126 3.9080 0.2957 C 0 0 0 0 0 0 1.2226 3.2018 0.1620 C 0 0 0 0 0 0 1.2114 1.8021 -0.0553 C 0 0 0 0 0 0 -0.0266 1.1336 -0.1347 C 0 0 0 0 0 0 2.3440 1.0305 -0.1973 O 0 0 0 0 0 0 3.6074 1.6742 -0.1213 C 0 0 0 0 0 0 -9.6703 0.6764 -0.8925 C 0 0 0 0 0 0 -9.2586 3.2773 0.9074 C 0 0 0 0 0 0 -10.4533 3.0529 0.6998 O 0 0 0 0 0 0 -8.8076 4.3770 1.5282 O 0 0 0 0 0 0 -9.7353 5.3450 1.9826 C 0 0 0 0 0 0 -5.0358 3.0173 1.9150 H 0 0 0 0 0 0 -5.8404 4.3172 1.0283 H 0 0 0 0 0 0 -6.5650 3.6355 2.4941 H 0 0 0 0 0 0 -5.0120 -1.3250 -0.4462 H 0 0 0 0 0 0 -2.1392 3.7803 0.3179 H 0 0 0 0 0 0 0.0254 4.9753 0.4612 H 0 0 0 0 0 0 2.1450 3.7575 0.2300 H 0 0 0 0 0 0 -0.0164 0.0672 -0.2994 H 0 0 0 0 0 0 4.3966 0.9338 -0.2515 H 0 0 0 0 0 0 3.7227 2.4204 -0.9086 H 0 0 0 0 0 0 3.7562 2.1468 0.8505 H 0 0 0 0 0 0 -10.1633 1.4068 -1.5349 H 0 0 0 0 0 0 -9.4678 -0.2110 -1.4921 H 0 0 0 0 0 0 -10.3732 0.3953 -0.1075 H 0 0 0 0 0 0 -9.2073 6.1690 2.4618 H 0 0 0 0 0 0 -10.3146 5.7479 1.1508 H 0 0 0 0 0 0 -10.4239 4.9117 2.7092 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 22 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 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 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03324285 > 13.4385 > 0.000105123 > 1 > ZINC03324285-687 $$$$ ZINC03325941 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.2769 4.3764 0.9682 C 0 0 0 0 0 0 2.7769 4.1229 0.8089 C 0 0 0 0 0 0 2.5298 2.7439 1.0415 O 0 0 0 0 0 0 1.2331 2.2877 0.9493 C 0 0 0 0 0 0 1.0225 0.9155 1.1848 C 0 0 0 0 0 0 -0.2687 0.3577 1.1127 C 0 0 0 0 0 0 -1.3831 1.1688 0.8009 C 0 0 0 0 0 0 -1.1738 2.5456 0.5649 C 0 0 0 0 0 0 0.1180 3.1029 0.6370 C 0 0 0 0 0 0 -2.7381 0.6147 0.7196 C 0 0 0 0 0 0 -3.8471 1.3215 0.4815 N 0 0 0 0 0 0 -5.0165 0.5549 0.4561 C 0 0 0 0 0 0 -4.7636 -0.7773 0.6781 C 0 0 0 0 0 0 -3.0711 -1.1029 0.9306 S 0 0 0 0 0 0 -6.3083 1.1878 0.1968 C 0 0 0 0 0 0 -6.7756 2.4687 0.3683 C 0 0 0 0 0 0 -8.1400 2.4858 -0.0996 C 0 0 0 0 0 0 -8.4710 1.2040 -0.4803 C 0 0 0 0 0 0 -7.3453 0.4353 -0.2942 N 0 0 0 0 0 0 -7.2658 -0.5453 -0.5168 H 0 0 0 0 0 0 -9.7249 0.5891 -1.0221 C 0 0 0 0 0 0 -9.1357 3.5970 -0.1829 C 0 0 0 0 0 0 -10.3475 3.4087 -0.2870 O 0 0 0 0 0 0 -8.6114 5.0259 -0.1819 C 0 0 0 0 0 0 -5.9907 3.6216 0.9524 C 0 0 0 0 0 0 4.5163 5.4261 0.7983 H 0 0 0 0 0 0 4.6119 4.1133 1.9717 H 0 0 0 0 0 0 4.8501 3.7814 0.2570 H 0 0 0 0 0 0 2.4627 4.4017 -0.1981 H 0 0 0 0 0 0 2.2236 4.7349 1.5230 H 0 0 0 0 0 0 1.8657 0.2843 1.4243 H 0 0 0 0 0 0 -0.3849 -0.6984 1.3017 H 0 0 0 0 0 0 -2.0119 3.1840 0.3246 H 0 0 0 0 0 0 0.2243 4.1597 0.4477 H 0 0 0 0 0 0 -5.4720 -1.5880 0.7254 H 0 0 0 0 0 0 -10.0663 1.1238 -1.9091 H 0 0 0 0 0 0 -9.5785 -0.4549 -1.2991 H 0 0 0 0 0 0 -10.5248 0.6299 -0.2820 H 0 0 0 0 0 0 -9.3216 5.6813 -0.6850 H 0 0 0 0 0 0 -8.4824 5.3794 0.8399 H 0 0 0 0 0 0 -7.6595 5.0849 -0.7080 H 0 0 0 0 0 0 -5.5205 4.2026 0.1592 H 0 0 0 0 0 0 -6.6292 4.2752 1.5437 H 0 0 0 0 0 0 -5.2087 3.2632 1.6209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03325941 > 16.8542 > 6.27629e-05 > 1 > ZINC03325941-688 $$$$ ZINC03325947 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.6246 3.4020 1.0944 C 0 0 0 0 0 0 -6.5696 2.4036 0.4647 C 0 0 0 0 0 0 -7.9375 2.6247 0.0635 C 0 0 0 0 0 0 -8.4413 1.4270 -0.3939 C 0 0 0 0 0 0 -7.4153 0.5137 -0.3171 N 0 0 0 0 0 0 -7.4682 -0.4489 -0.6140 H 0 0 0 0 0 0 -6.2744 1.0922 0.1793 C 0 0 0 0 0 0 -5.0639 0.2872 0.3306 C 0 0 0 0 0 0 -4.9726 -1.0795 0.4395 C 0 0 0 0 0 0 -3.3264 -1.6293 0.5878 S 0 0 0 0 0 0 -2.7876 0.0459 0.4912 C 0 0 0 0 0 0 -3.8072 0.9000 0.3589 N 0 0 0 0 0 0 -1.3724 0.4223 0.5509 C 0 0 0 0 0 0 -1.0029 1.7784 0.4142 C 0 0 0 0 0 0 0.3510 2.1581 0.4691 C 0 0 0 0 0 0 1.3508 1.1864 0.6615 C 0 0 0 0 0 0 1.0009 -0.1790 0.8012 C 0 0 0 0 0 0 -0.3588 -0.5445 0.7441 C 0 0 0 0 0 0 1.9098 -1.1966 0.9928 O 0 0 0 0 0 0 3.2882 -0.8612 1.0560 C 0 0 0 0 0 0 -9.7819 1.0151 -0.9202 C 0 0 0 0 0 0 -8.7876 3.8529 0.1081 C 0 0 0 0 0 0 -10.0165 3.8236 0.0474 O 0 0 0 0 0 0 -8.0877 5.2021 0.1887 C 0 0 0 0 0 0 -5.1140 3.9806 0.3248 H 0 0 0 0 0 0 -6.1534 4.0813 1.7605 H 0 0 0 0 0 0 -4.8703 2.8989 1.6985 H 0 0 0 0 0 0 -5.7748 -1.7988 0.4585 H 0 0 0 0 0 0 -1.7618 2.5337 0.2654 H 0 0 0 0 0 0 0.6223 3.1983 0.3628 H 0 0 0 0 0 0 2.3780 1.5149 0.6981 H 0 0 0 0 0 0 -0.6072 -1.5889 0.8537 H 0 0 0 0 0 0 3.4972 -0.1892 1.8895 H 0 0 0 0 0 0 3.8723 -1.7683 1.2102 H 0 0 0 0 0 0 3.6301 -0.4033 0.1268 H 0 0 0 0 0 0 -10.0859 1.6554 -1.7489 H 0 0 0 0 0 0 -9.7785 -0.0141 -1.2792 H 0 0 0 0 0 0 -10.5423 1.0957 -0.1426 H 0 0 0 0 0 0 -7.1561 5.1844 -0.3753 H 0 0 0 0 0 0 -8.7277 5.9770 -0.2321 H 0 0 0 0 0 0 -7.8775 5.4563 1.2264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03325947 > 17.4452 > 9.79479e-05 > 1 > ZINC03325947-689 $$$$ ZINC03326464 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.7394 2.9305 1.7685 C 0 0 0 0 0 0 -3.6332 1.8568 0.7350 C 0 0 0 0 0 0 -2.6178 1.5989 -0.1574 C 0 0 0 0 0 0 -3.0317 0.4480 -0.9268 C 0 0 0 0 0 0 -2.4799 -0.3019 -1.9961 C 0 0 0 0 0 0 -3.1546 -1.4141 -2.5410 C 0 0 0 0 0 0 -4.4073 -1.8043 -2.0318 C 0 0 0 0 0 0 -4.9893 -1.0754 -0.9790 C 0 0 0 0 0 0 -4.3081 0.0325 -0.4441 C 0 0 0 0 0 0 -4.6353 0.9163 0.5606 N 0 0 0 0 0 0 -5.4856 0.9017 1.1021 H 0 0 0 0 0 0 -1.3415 2.2930 -0.3468 C 0 0 0 0 0 0 -0.1235 1.7571 -0.6942 C 0 0 0 0 0 0 1.1344 2.9575 -0.8055 S 0 0 0 0 0 0 -0.0525 4.1689 -0.3569 C 0 0 0 0 0 0 -1.2706 3.6790 -0.1519 N 0 0 0 0 0 0 0.2542 5.5096 -0.2311 N 0 0 0 0 0 0 1.4843 6.2597 -0.3875 C 0 0 0 0 0 0 2.4836 6.0196 0.7439 C 0 0 0 0 0 0 3.4178 7.2348 0.7027 C 0 0 0 0 0 0 2.6562 8.3415 -0.0462 C 0 0 0 0 0 0 1.2685 7.7709 -0.3543 C 0 0 0 0 0 0 -3.9305 3.8960 1.2991 H 0 0 0 0 0 0 -4.5429 2.7322 2.4776 H 0 0 0 0 0 0 -2.8095 3.0160 2.3316 H 0 0 0 0 0 0 -1.5294 -0.0084 -2.4126 H 0 0 0 0 0 0 -2.7111 -1.9671 -3.3575 H 0 0 0 0 0 0 -4.9224 -2.6565 -2.4534 H 0 0 0 0 0 0 -5.9531 -1.3649 -0.5895 H 0 0 0 0 0 0 0.1113 0.7213 -0.8778 H 0 0 0 0 0 0 -0.5542 6.0638 0.0051 H 0 0 0 0 0 0 1.9468 5.9868 -1.3380 H 0 0 0 0 0 0 1.9650 5.9958 1.7039 H 0 0 0 0 0 0 3.0205 5.0763 0.6375 H 0 0 0 0 0 0 4.3365 6.9893 0.1683 H 0 0 0 0 0 0 3.7009 7.5459 1.7090 H 0 0 0 0 0 0 3.1751 8.5790 -0.9760 H 0 0 0 0 0 0 2.5920 9.2625 0.5344 H 0 0 0 0 0 0 0.8547 8.1582 -1.2864 H 0 0 0 0 0 0 0.5840 8.0398 0.4519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03326464 > 4.71717 > 5.74758e-05 > 1 > ZINC03326464-690 $$$$ ZINC03328405 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.8425 0.6061 -1.7075 C 0 0 0 0 0 0 -0.3879 1.7313 -0.7926 C 0 0 0 0 0 0 0.9515 2.1706 -0.8600 C 0 0 0 0 0 0 1.4017 3.2133 -0.0295 C 0 0 0 0 0 0 0.5159 3.8211 0.8773 C 0 0 0 0 0 0 -0.8214 3.3891 0.9513 C 0 0 0 0 0 0 -1.2888 2.3478 0.1118 C 0 0 0 0 0 0 -2.6235 1.8590 0.1709 N 0 0 0 0 0 0 -3.7369 2.4787 0.5942 C 0 0 0 0 0 0 -3.7946 3.6634 0.9131 O 0 0 0 0 0 0 -4.9568 1.6399 0.5508 C 0 0 0 0 0 0 -6.2653 1.8994 0.2236 C 0 0 0 0 0 0 -6.9981 0.6682 0.3881 C 0 0 0 0 0 0 -6.1126 -0.2938 0.8243 C 0 0 0 0 0 0 -4.8826 0.3163 0.9222 N 0 0 0 0 0 0 -4.0487 -0.1207 1.2885 H 0 0 0 0 0 0 -6.2676 -1.7391 1.1856 C 0 0 0 0 0 0 -8.4470 0.3619 0.1735 C 0 0 0 0 0 0 -8.9311 -0.7624 0.3221 O 0 0 0 0 0 0 -9.1608 1.4351 -0.1969 O 0 0 0 0 0 0 -10.5505 1.2959 -0.4289 C 0 0 0 0 0 0 -6.8200 3.2312 -0.2317 C 0 0 0 0 0 0 1.0741 5.0895 1.9044 Cl 0 0 0 0 0 0 -1.1378 -0.2664 -1.1246 H 0 0 0 0 0 0 -1.6896 0.9259 -2.3155 H 0 0 0 0 0 0 -0.0463 0.2996 -2.3867 H 0 0 0 0 0 0 1.6444 1.7121 -1.5506 H 0 0 0 0 0 0 2.4276 3.5474 -0.0838 H 0 0 0 0 0 0 -1.4726 3.8693 1.6667 H 0 0 0 0 0 0 -2.7887 0.9594 -0.2468 H 0 0 0 0 0 0 -6.9896 -1.8592 1.9941 H 0 0 0 0 0 0 -6.6265 -2.3146 0.3316 H 0 0 0 0 0 0 -5.3259 -2.1796 1.5129 H 0 0 0 0 0 0 -10.7407 0.5814 -1.2308 H 0 0 0 0 0 0 -11.0619 0.9532 0.4716 H 0 0 0 0 0 0 -10.9765 2.2561 -0.7188 H 0 0 0 0 0 0 -7.3278 3.1240 -1.1900 H 0 0 0 0 0 0 -7.5352 3.6091 0.4989 H 0 0 0 0 0 0 -6.0384 3.9801 -0.3539 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 23 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 30 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 22 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 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 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03328405 > 19.4522 > 9.45934e-05 > 1 > ZINC03328405-691 $$$$ ZINC03329206 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.7911 -4.5992 -0.0323 C 0 0 0 0 0 0 7.3869 -4.0320 -0.0528 C 0 0 0 0 0 0 6.8630 -3.3966 1.0918 C 0 0 0 0 0 0 5.5556 -2.8734 1.0728 C 0 0 0 0 0 0 4.7639 -2.9862 -0.0883 C 0 0 0 0 0 0 5.2878 -3.6201 -1.2328 C 0 0 0 0 0 0 6.5955 -4.1435 -1.2146 C 0 0 0 0 0 0 3.3665 -2.4052 -0.1075 C 0 0 0 0 0 0 3.3940 -0.9576 -0.0385 N 0 0 0 0 0 0 2.3442 -0.1220 -0.0104 C 0 0 0 0 0 0 2.5067 1.2847 0.0314 C 0 0 0 0 0 0 3.6641 2.1681 0.0631 C 0 0 0 0 0 0 3.2763 3.4887 0.0822 C 0 0 0 0 0 0 1.5546 3.7386 0.0720 S 0 0 0 0 0 0 1.2748 2.0073 0.0421 C 0 0 0 0 0 0 0.0233 1.4710 0.0251 N 0 0 0 0 0 0 0.0528 0.1426 -0.0056 C 0 0 0 0 0 0 1.1116 -0.6627 -0.0255 N 0 0 0 0 0 0 4.2142 4.6524 0.1043 C 0 0 0 0 0 0 5.6605 4.2551 -0.2589 C 0 0 2 0 0 0 5.6926 4.0815 -1.3359 H 0 0 0 0 0 0 6.0542 2.9281 0.4242 C 0 0 0 0 0 0 5.1147 1.7644 0.0528 C 0 0 0 0 0 0 6.6563 5.3778 0.0679 C 0 0 0 0 0 0 8.7714 -5.6382 0.2971 H 0 0 0 0 0 0 9.2409 -4.5614 -1.0248 H 0 0 0 0 0 0 9.4298 -4.0348 0.6476 H 0 0 0 0 0 0 7.4594 -3.3092 1.9886 H 0 0 0 0 0 0 5.1568 -2.3860 1.9509 H 0 0 0 0 0 0 4.6895 -3.7049 -2.1284 H 0 0 0 0 0 0 6.9867 -4.6304 -2.0962 H 0 0 0 0 0 0 2.8004 -2.7988 0.7382 H 0 0 0 0 0 0 2.8396 -2.7147 -1.0115 H 0 0 0 0 0 0 4.3071 -0.5334 -0.0694 H 0 0 0 0 0 0 -0.9094 -0.3480 -0.0193 H 0 0 0 0 0 0 4.1945 5.0884 1.1039 H 0 0 0 0 0 0 3.8609 5.4301 -0.5740 H 0 0 0 0 0 0 6.0205 3.0728 1.5051 H 0 0 0 0 0 0 7.0839 2.6582 0.1860 H 0 0 0 0 0 0 5.2936 0.9375 0.7408 H 0 0 0 0 0 0 5.3795 1.3999 -0.9408 H 0 0 0 0 0 0 7.6669 5.1101 -0.2420 H 0 0 0 0 0 0 6.3898 6.3012 -0.4472 H 0 0 0 0 0 0 6.6821 5.5891 1.1375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03329206 > 20_S_19_22_24_21 > -40.809 > 9.63539e-05 > 1 > 20_S_19_22_24_21 > 20_S_19_22_24_21 > ZINC03329206-692 $$$$ ZINC03329208 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.7431 -0.7198 6.9828 C 0 0 0 0 0 0 -4.2330 -0.6348 6.9025 C 0 0 0 0 0 0 -3.4629 -1.8108 6.7906 C 0 0 0 0 0 0 -2.0582 -1.7327 6.7203 C 0 0 0 0 0 0 -1.4166 -0.4787 6.7656 C 0 0 0 0 0 0 -2.1865 0.6972 6.8761 C 0 0 0 0 0 0 -3.5910 0.6199 6.9465 C 0 0 0 0 0 0 0.0912 -0.3868 6.6717 C 0 0 0 0 0 0 0.5076 0.2283 5.4270 N 0 0 0 0 0 0 1.7612 0.4881 5.0246 C 0 0 0 0 0 0 2.0380 1.0733 3.7645 C 0 0 0 0 0 0 1.2086 1.5296 2.6578 C 0 0 0 0 0 0 1.9829 2.0175 1.6295 C 0 0 0 0 0 0 3.6965 1.9664 1.9256 S 0 0 0 0 0 0 3.4308 1.2597 3.5088 C 0 0 0 0 0 0 4.4559 0.9413 4.3467 N 0 0 0 0 0 0 4.0201 0.4113 5.4850 C 0 0 0 0 0 0 2.7669 0.1713 5.8615 N 0 0 0 0 0 0 1.4489 2.5539 0.3406 C 0 0 0 0 0 0 -0.0316 2.1829 0.1122 C 0 0 1 0 0 0 -0.0672 1.1269 -0.1607 H 0 0 0 0 0 0 -0.8451 2.3403 1.4146 C 0 0 0 0 0 0 -0.2937 1.4819 2.5696 C 0 0 0 0 0 0 -0.6471 2.9892 -1.0410 C 0 0 0 0 0 0 -6.0590 -0.8121 8.0221 H 0 0 0 0 0 0 -6.2069 0.1718 6.5600 H 0 0 0 0 0 0 -6.1142 -1.5846 6.4322 H 0 0 0 0 0 0 -3.9450 -2.7773 6.7582 H 0 0 0 0 0 0 -1.4754 -2.6379 6.6294 H 0 0 0 0 0 0 -1.6970 1.6600 6.9090 H 0 0 0 0 0 0 -4.1712 1.5270 7.0361 H 0 0 0 0 0 0 0.5373 -1.3792 6.7521 H 0 0 0 0 0 0 0.4699 0.1986 7.5111 H 0 0 0 0 0 0 -0.2282 0.4332 4.7703 H 0 0 0 0 0 0 4.7842 0.1361 6.1973 H 0 0 0 0 0 0 2.0545 2.1956 -0.4928 H 0 0 0 0 0 0 1.5569 3.6392 0.3510 H 0 0 0 0 0 0 -0.8171 3.3889 1.7147 H 0 0 0 0 0 0 -1.8960 2.1000 1.2486 H 0 0 0 0 0 0 -0.6130 0.4487 2.4253 H 0 0 0 0 0 0 -0.7493 1.8165 3.5022 H 0 0 0 0 0 0 -0.0863 2.8437 -1.9649 H 0 0 0 0 0 0 -1.6760 2.6821 -1.2308 H 0 0 0 0 0 0 -0.6546 4.0574 -0.8213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03329208 > 20_R_19_22_24_21 > -40.809 > 8.0158e-05 > 1 > 20_R_19_22_24_21 > 20_R_19_22_24_21 > ZINC03329208-693 $$$$ ZINC03331525 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.4003 -2.3166 1.2650 C 0 0 0 0 0 0 0.4753 -2.6172 0.2064 C 0 0 0 0 0 0 0.4496 -1.8406 -0.9675 C 0 0 0 0 0 0 -0.4515 -0.7604 -1.1006 C 0 0 0 0 0 0 -1.3257 -0.4478 -0.0246 C 0 0 0 0 0 0 -1.2933 -1.2341 1.1521 C 0 0 0 0 0 0 -2.2328 0.7458 -0.0877 C 0 0 0 0 0 0 -1.7638 1.8412 -0.3850 O 0 0 0 0 0 0 -3.5202 0.4454 0.1891 N 0 0 0 0 0 0 -4.6261 1.2297 0.3211 C 0 0 0 0 0 0 -4.7203 2.9033 0.3263 S 0 0 0 0 0 0 -5.6958 0.4059 0.4922 N 0 0 0 0 0 0 -7.0849 0.8183 0.7184 C 0 0 0 0 0 0 -7.3812 1.0466 2.2235 C 0 0 0 0 0 0 -8.8235 1.5770 2.3723 C 0 0 0 0 0 0 -9.8148 0.5327 1.8131 C 0 0 0 0 0 0 -9.6724 -0.7857 2.6040 C 0 0 0 0 0 0 -8.2301 -1.3180 2.4588 C 0 0 0 0 0 0 -7.2388 -0.2738 3.0168 C 0 0 0 0 0 0 -7.9270 -1.5772 0.9674 C 0 0 0 0 0 0 -8.0639 -0.2530 0.1773 C 0 0 0 0 0 0 -9.5085 0.2743 0.3210 C 0 0 0 0 0 0 -0.4844 -0.0170 -2.3726 N 0 3 0 0 0 0 0.5863 0.3543 -2.8392 O 0 0 0 0 0 0 -1.5700 0.1054 -2.9315 O 0 5 0 0 0 0 -0.3725 -2.9060 2.1713 H 0 0 0 0 0 0 1.1694 -3.4415 0.2943 H 0 0 0 0 0 0 1.1188 -2.0765 -1.7833 H 0 0 0 0 0 0 -1.9312 -0.9901 1.9906 H 0 0 0 0 0 0 -3.6594 -0.5404 0.3093 H 0 0 0 0 0 0 -5.5629 -0.5904 0.4621 H 0 0 0 0 0 0 -7.2783 1.7419 0.1701 H 0 0 0 0 0 0 -6.6921 1.7900 2.6270 H 0 0 0 0 0 0 -9.0435 1.7862 3.4199 H 0 0 0 0 0 0 -8.9318 2.5248 1.8427 H 0 0 0 0 0 0 -10.8336 0.9091 1.9149 H 0 0 0 0 0 0 -10.3878 -1.5242 2.2393 H 0 0 0 0 0 0 -9.9117 -0.6224 3.6558 H 0 0 0 0 0 0 -8.1313 -2.2491 3.0184 H 0 0 0 0 0 0 -7.4372 -0.0958 4.0745 H 0 0 0 0 0 0 -6.2165 -0.6482 2.9618 H 0 0 0 0 0 0 -8.6189 -2.3212 0.5701 H 0 0 0 0 0 0 -6.9308 -2.0029 0.8509 H 0 0 0 0 0 0 -7.8604 -0.4335 -0.8793 H 0 0 0 0 0 0 -9.6346 1.1928 -0.2543 H 0 0 0 0 0 0 -10.2178 -0.4442 -0.0918 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 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 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 13 21 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03331525 > 20.7208 > 5.83112e-05 > 1 > ZINC03331525-694 $$$$ ZINC03342161 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.9624 -5.2419 1.0457 C 0 0 0 0 0 0 2.1587 -4.4293 0.5951 C 0 0 0 0 0 0 3.3968 -5.0608 0.3618 C 0 0 0 0 0 0 4.5092 -4.3023 -0.0548 C 0 0 0 0 0 0 4.3809 -2.9094 -0.2343 C 0 0 0 0 0 0 3.1441 -2.2692 -0.0087 C 0 0 0 0 0 0 2.0369 -3.0364 0.4141 C 0 0 0 0 0 0 3.0644 -0.9337 -0.1678 N 0 0 0 0 0 0 2.1754 -0.0678 -0.6907 C 0 0 0 0 0 0 2.4990 1.3015 -0.8641 C 0 0 0 0 0 0 3.6776 2.1064 -0.5701 C 0 0 0 0 0 0 3.4900 3.4146 -0.9556 C 0 0 0 0 0 0 1.9354 3.7468 -1.6616 S 0 0 0 0 0 0 1.4535 2.0727 -1.4589 C 0 0 0 0 0 0 0.2303 1.6165 -1.8444 N 0 0 0 0 0 0 0.0904 0.3164 -1.6073 C 0 0 0 0 0 0 0.9675 -0.5258 -1.0704 N 0 0 0 0 0 0 4.5047 4.5021 -0.8077 C 0 0 0 0 0 0 5.9178 3.9582 -0.5106 C 0 0 2 0 0 0 6.3105 3.5395 -1.4388 H 0 0 0 0 0 0 5.8582 2.8066 0.5153 C 0 0 0 0 0 0 4.9679 1.6383 0.0491 C 0 0 0 0 0 0 6.8709 5.0734 -0.0558 C 0 0 0 0 0 0 5.8404 -4.9815 -0.3036 C 0 0 0 0 0 0 0.9172 -5.2726 2.1344 H 0 0 0 0 0 0 0.0351 -4.8037 0.6751 H 0 0 0 0 0 0 1.0223 -6.2649 0.6735 H 0 0 0 0 0 0 3.4926 -6.1279 0.5038 H 0 0 0 0 0 0 5.2390 -2.3367 -0.5535 H 0 0 0 0 0 0 1.0881 -2.5555 0.6025 H 0 0 0 0 0 0 3.9521 -0.4747 -0.0544 H 0 0 0 0 0 0 -0.8593 -0.1133 -1.8901 H 0 0 0 0 0 0 4.1869 5.1579 0.0039 H 0 0 0 0 0 0 4.5253 5.1189 -1.7070 H 0 0 0 0 0 0 5.4578 3.1988 1.4515 H 0 0 0 0 0 0 6.8586 2.4373 0.7443 H 0 0 0 0 0 0 4.7758 0.9855 0.9014 H 0 0 0 0 0 0 5.5210 1.0427 -0.6784 H 0 0 0 0 0 0 7.8799 4.6902 0.0995 H 0 0 0 0 0 0 6.9329 5.8656 -0.8026 H 0 0 0 0 0 0 6.5394 5.5242 0.8803 H 0 0 0 0 0 0 6.4404 -4.9780 0.6066 H 0 0 0 0 0 0 5.6973 -6.0161 -0.6170 H 0 0 0 0 0 0 6.3990 -4.4686 -1.0871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03342161 > 19_S_18_21_23_20 > -30.2265 > 8.42398e-05 > 1 > 19_S_18_21_23_20 > 19_S_18_21_23_20 > ZINC03342161-695 $$$$ ZINC03342163 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.1992 -0.0913 0.8703 C 0 0 0 0 0 0 -0.5685 0.9776 1.6203 C 0 0 0 0 0 0 0.1017 1.8340 2.5167 C 0 0 0 0 0 0 -0.6154 2.8248 3.2169 C 0 0 0 0 0 0 -2.0046 2.9597 3.0149 C 0 0 0 0 0 0 -2.6833 2.1110 2.1153 C 0 0 0 0 0 0 -1.9583 1.1144 1.4265 C 0 0 0 0 0 0 -4.0147 2.2531 1.9661 N 0 0 0 0 0 0 -4.8846 2.2420 0.9381 C 0 0 0 0 0 0 -6.2290 2.6586 1.1091 C 0 0 0 0 0 0 -6.9978 3.1527 2.2443 C 0 0 0 0 0 0 -8.3021 3.4058 1.8836 C 0 0 0 0 0 0 -8.6677 3.0873 0.2132 S 0 0 0 0 0 0 -7.0152 2.5796 -0.0814 C 0 0 0 0 0 0 -6.5895 2.1663 -1.3066 N 0 0 0 0 0 0 -5.3058 1.8233 -1.2940 C 0 0 0 0 0 0 -4.4561 1.8357 -0.2719 N 0 0 0 0 0 0 -9.3623 3.9063 2.8107 C 0 0 0 0 0 0 -8.9643 3.7677 4.2949 C 0 0 1 0 0 0 -9.0413 2.7115 4.5586 H 0 0 0 0 0 0 -7.4928 4.1813 4.5085 C 0 0 0 0 0 0 -6.5105 3.3557 3.6548 C 0 0 0 0 0 0 -9.9128 4.5535 5.2123 C 0 0 0 0 0 0 0.1065 3.7478 4.1772 C 0 0 0 0 0 0 0.1963 -1.0231 1.4361 H 0 0 0 0 0 0 1.2340 0.2115 0.7086 H 0 0 0 0 0 0 -0.2517 -0.2794 -0.1046 H 0 0 0 0 0 0 1.1670 1.7300 2.6667 H 0 0 0 0 0 0 -2.5441 3.7263 3.5510 H 0 0 0 0 0 0 -2.4690 0.4498 0.7450 H 0 0 0 0 0 0 -4.4550 2.6607 2.7731 H 0 0 0 0 0 0 -4.9000 1.4866 -2.2366 H 0 0 0 0 0 0 -9.5527 4.9549 2.5787 H 0 0 0 0 0 0 -10.2991 3.3787 2.6265 H 0 0 0 0 0 0 -7.3886 5.2340 4.2411 H 0 0 0 0 0 0 -7.2168 4.1067 5.5611 H 0 0 0 0 0 0 -5.5405 3.8532 3.6643 H 0 0 0 0 0 0 -6.3632 2.3833 4.1273 H 0 0 0 0 0 0 -10.9455 4.2298 5.0789 H 0 0 0 0 0 0 -9.6569 4.4065 6.2620 H 0 0 0 0 0 0 -9.8707 5.6238 5.0070 H 0 0 0 0 0 0 0.4374 4.6466 3.6565 H 0 0 0 0 0 0 -0.5471 4.0458 4.9975 H 0 0 0 0 0 0 0.9809 3.2576 4.6062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03342163 > 19_R_18_21_23_20 > -30.1672 > 6.98882e-05 > 1 > 19_R_18_21_23_20 > 19_R_18_21_23_20 > ZINC03342163-696 $$$$ ZINC03351255 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.0092 10.7221 7.9648 C 0 0 0 0 0 0 -0.7878 9.4099 7.9637 C 0 0 1 0 0 0 -0.1781 8.6513 8.4576 H 0 0 0 0 0 0 -2.0928 9.5389 8.7909 C 0 0 0 0 0 0 -2.8983 8.2251 8.8603 C 0 0 0 0 0 0 -2.9066 7.5354 7.5394 C 0 0 0 0 0 0 -2.0870 7.8253 6.4853 C 0 0 0 0 0 0 -2.4305 6.9130 5.4298 C 0 0 0 0 0 0 -1.9712 6.6994 4.1105 C 0 0 0 0 0 0 -2.5144 5.6787 3.2932 C 0 0 0 0 0 0 -3.5701 4.8820 3.7880 C 0 0 0 0 0 0 -4.0492 5.0690 5.0995 C 0 0 0 0 0 0 -3.4807 6.0710 5.9037 C 0 0 0 0 0 0 -3.7354 6.4821 7.1977 N 0 0 0 0 0 0 -4.4280 6.0905 7.8167 H 0 0 0 0 0 0 -2.0336 5.4802 1.8791 C 0 0 0 0 0 0 -2.8693 5.4080 0.9796 O 0 0 0 0 0 0 -0.6971 5.3707 1.6602 N 0 0 0 0 0 0 0.2722 5.0567 2.7179 C 0 0 0 0 0 0 -0.0978 5.5137 0.3217 C 0 0 0 0 0 0 -0.5540 6.7103 -0.4616 C 0 0 0 0 0 0 -0.6360 8.0145 -0.0411 C 0 0 0 0 0 0 -1.1153 8.9004 -1.0498 C 0 0 0 0 0 0 -1.3900 8.2600 -2.2290 C 0 0 0 0 0 0 -1.0695 6.5516 -2.1211 S 0 0 0 0 0 0 -1.0562 8.9132 6.5197 C 0 0 0 0 0 0 0.2533 11.0342 8.9806 H 0 0 0 0 0 0 0.9482 10.6113 7.4215 H 0 0 0 0 0 0 -0.5534 11.5297 7.4951 H 0 0 0 0 0 0 -2.7174 10.3004 8.3216 H 0 0 0 0 0 0 -1.8834 9.8965 9.7995 H 0 0 0 0 0 0 -3.9158 8.4257 9.1972 H 0 0 0 0 0 0 -2.4462 7.5643 9.6008 H 0 0 0 0 0 0 -1.1943 7.3410 3.7254 H 0 0 0 0 0 0 -4.0118 4.1263 3.1519 H 0 0 0 0 0 0 -4.8526 4.4537 5.4745 H 0 0 0 0 0 0 0.7160 5.9714 3.1108 H 0 0 0 0 0 0 -0.1784 4.5093 3.5474 H 0 0 0 0 0 0 1.0782 4.4263 2.3415 H 0 0 0 0 0 0 -0.3325 4.6069 -0.2377 H 0 0 0 0 0 0 0.9900 5.5476 0.3866 H 0 0 0 0 0 0 -0.3760 8.3598 0.9487 H 0 0 0 0 0 0 -1.2429 9.9590 -0.8750 H 0 0 0 0 0 0 -1.7687 8.6788 -3.1499 H 0 0 0 0 0 0 -1.4059 9.7449 5.9070 H 0 0 0 0 0 0 -0.1261 8.5713 6.0647 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 26 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 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 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03351255 > 2_S_26_4_1_3 > 17.8201 > 7.88946e-05 > 1 > 2_S_26_4_1_3 > 2_S_26_4_1_3 > ZINC03351255-697 $$$$ ZINC03351257 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -8.2247 0.0200 7.3869 C 0 0 0 0 0 0 -7.4266 1.3272 7.4940 C 0 0 2 0 0 0 -6.5659 1.1382 8.1379 H 0 0 0 0 0 0 -8.2570 2.4438 8.1777 C 0 0 0 0 0 0 -7.4725 3.7605 8.3534 C 0 0 0 0 0 0 -6.6577 4.0603 7.1423 C 0 0 0 0 0 0 -6.3763 3.1808 6.1353 C 0 0 0 0 0 0 -5.5582 3.8839 5.1863 C 0 0 0 0 0 0 -4.9516 3.5515 3.9540 C 0 0 0 0 0 0 -4.1675 4.4840 3.2379 C 0 0 0 0 0 0 -4.0182 5.7979 3.7403 C 0 0 0 0 0 0 -4.6081 6.1604 4.9669 C 0 0 0 0 0 0 -5.3641 5.2105 5.6751 C 0 0 0 0 0 0 -6.0475 5.2723 6.8742 N 0 0 0 0 0 0 -6.1126 6.0764 7.4785 H 0 0 0 0 0 0 -3.5707 4.0776 1.9161 C 0 0 0 0 0 0 -4.3141 3.5807 1.0700 O 0 0 0 0 0 0 -2.2423 4.2706 1.7124 N 0 0 0 0 0 0 -1.2971 4.6563 2.7678 C 0 0 0 0 0 0 -1.6059 3.9193 0.4358 C 0 0 0 0 0 0 -1.2906 2.4590 0.3153 C 0 0 0 0 0 0 -2.1507 1.4282 0.0310 C 0 0 0 0 0 0 -1.5111 0.1548 0.0012 C 0 0 0 0 0 0 -0.1686 0.2307 0.2627 C 0 0 0 0 0 0 0.3360 1.8720 0.5523 S 0 0 0 0 0 0 -6.8769 1.7679 6.1129 C 0 0 0 0 0 0 -7.6195 -0.7739 6.9481 H 0 0 0 0 0 0 -8.5537 -0.3229 8.3682 H 0 0 0 0 0 0 -9.1109 0.1450 6.7638 H 0 0 0 0 0 0 -9.1305 2.6447 7.5559 H 0 0 0 0 0 0 -8.6403 2.1113 9.1429 H 0 0 0 0 0 0 -6.8075 3.6710 9.2130 H 0 0 0 0 0 0 -8.1583 4.5801 8.5697 H 0 0 0 0 0 0 -5.0943 2.5600 3.5502 H 0 0 0 0 0 0 -3.4574 6.5327 3.1800 H 0 0 0 0 0 0 -4.4898 7.1615 5.3519 H 0 0 0 0 0 0 -1.2460 5.7408 2.8597 H 0 0 0 0 0 0 -1.5746 4.2376 3.7364 H 0 0 0 0 0 0 -0.2906 4.2937 2.5564 H 0 0 0 0 0 0 -0.6988 4.5083 0.2957 H 0 0 0 0 0 0 -2.2579 4.2145 -0.3886 H 0 0 0 0 0 0 -3.2099 1.5445 -0.1528 H 0 0 0 0 0 0 -2.0534 -0.7562 -0.2078 H 0 0 0 0 0 0 0.5538 -0.5717 0.3040 H 0 0 0 0 0 0 -7.6654 1.6888 5.3636 H 0 0 0 0 0 0 -6.0860 1.0890 5.7924 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 26 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 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 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03351257 > 2_R_26_4_1_3 > 17.5624 > 8.23931e-05 > 1 > 2_R_26_4_1_3 > 2_R_26_4_1_3 > ZINC03351257-698 $$$$ ZINC03370744 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.5949 -0.9962 -0.1105 C 0 0 0 0 0 0 2.2937 -0.2222 -0.0719 C 0 0 0 0 0 0 1.3069 -0.5448 0.8819 C 0 0 0 0 0 0 0.0986 0.1769 0.9191 C 0 0 0 0 0 0 -0.1277 1.2266 0.0065 C 0 0 0 0 0 0 0.8528 1.5415 -0.9542 C 0 0 0 0 0 0 2.0613 0.8196 -0.9934 C 0 0 0 0 0 0 -1.3560 2.0067 0.0788 C 0 0 0 0 0 0 -2.4371 1.9401 -0.7664 C 0 0 0 0 0 0 -3.7361 3.0237 -0.3651 S 0 0 0 0 0 0 -2.8305 3.6445 1.0060 C 0 0 0 0 0 0 -1.5585 3.0058 1.1196 C 0 0 0 0 0 0 -0.7724 3.4774 2.2025 C 0 0 0 0 0 0 -1.2538 4.4364 3.0170 N 0 0 0 0 0 0 -2.4651 4.9344 2.7875 C 0 0 0 0 0 0 -3.3230 4.6154 1.8231 N 0 0 0 0 0 0 0.4591 2.9964 2.4525 N 0 0 0 0 0 0 1.4005 3.4111 3.4767 C 0 0 0 0 0 0 2.1315 4.7091 3.1338 C 0 0 0 0 0 0 3.3921 4.6845 4.0051 C 0 0 0 0 0 0 3.6427 3.2091 4.3602 C 0 0 0 0 0 0 2.5370 2.4075 3.6658 C 0 0 0 0 0 0 3.4952 -1.8675 -0.7581 H 0 0 0 0 0 0 4.4069 -0.3759 -0.4911 H 0 0 0 0 0 0 3.8737 -1.3386 0.8865 H 0 0 0 0 0 0 1.4722 -1.3444 1.5898 H 0 0 0 0 0 0 -0.6508 -0.0686 1.6584 H 0 0 0 0 0 0 0.6853 2.3475 -1.6542 H 0 0 0 0 0 0 2.8093 1.0728 -1.7310 H 0 0 0 0 0 0 -2.5467 1.2891 -1.6218 H 0 0 0 0 0 0 -2.7943 5.7004 3.4742 H 0 0 0 0 0 0 0.7713 2.2789 1.8094 H 0 0 0 0 0 0 0.8724 3.5356 4.4243 H 0 0 0 0 0 0 2.4188 4.7125 2.0812 H 0 0 0 0 0 0 1.5159 5.5923 3.3103 H 0 0 0 0 0 0 3.2296 5.2616 4.9163 H 0 0 0 0 0 0 4.2408 5.1301 3.4850 H 0 0 0 0 0 0 3.5787 3.0754 5.4409 H 0 0 0 0 0 0 4.6331 2.8748 4.0491 H 0 0 0 0 0 0 2.2317 1.5314 4.2392 H 0 0 0 0 0 0 2.9005 2.0592 2.6972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 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 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03370744 > -26.5193 > 0.000116955 > 1 > ZINC03370744-699 $$$$ ZINC03393131 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 -0.4057 3.2643 7.3800 C 0 0 0 0 0 0 -0.9015 2.1551 8.0917 C 0 0 0 0 0 0 -1.6539 1.1700 7.4244 C 0 0 0 0 0 0 -1.9044 1.3047 6.0461 C 0 0 0 0 0 0 -1.4122 2.4173 5.3037 C 0 0 0 0 0 0 -0.6622 3.3880 6.0002 C 0 0 0 0 0 0 -1.7310 2.4298 3.9514 N 0 0 0 0 0 0 -2.4536 1.3448 3.6380 C 0 0 0 0 0 0 -2.8047 0.2369 4.9761 S 0 0 0 0 0 0 -2.9576 1.0483 2.2903 C 0 0 0 0 0 0 -2.0743 1.0870 1.1567 C 0 0 0 0 0 0 -2.7061 0.7801 -0.0191 C 0 0 0 0 0 0 -4.3898 0.4488 0.2223 S 0 0 0 0 0 0 -4.2553 0.7129 1.9527 C 0 0 0 0 0 0 -5.2969 0.6319 2.8265 N 0 0 0 0 0 0 -6.5415 0.1621 2.6385 C 0 0 0 0 0 0 -6.9556 -0.3246 1.5883 O 0 0 0 0 0 0 -7.4010 0.2656 3.8566 C 0 0 0 0 0 0 -8.4074 -0.8415 4.0980 C 0 0 0 0 0 0 -8.8808 0.5184 3.6488 C 0 0 0 0 0 0 -2.0696 0.7252 -1.3687 C 0 0 0 0 0 0 -0.6928 1.4116 -1.3769 C 0 0 0 0 0 0 0.1247 1.0489 -0.1223 C 0 0 0 0 0 0 -0.6054 1.4314 1.1827 C 0 0 0 0 0 0 0.1723 4.0213 7.8920 H 0 0 0 0 0 0 -0.7021 2.0615 9.1514 H 0 0 0 0 0 0 -2.0370 0.3142 7.9610 H 0 0 0 0 0 0 -0.2837 4.2375 5.4528 H 0 0 0 0 0 0 -5.1047 0.9574 3.7595 H 0 0 0 0 0 0 -6.9495 0.7151 4.7393 H 0 0 0 0 0 0 -8.4634 -1.6535 3.3741 H 0 0 0 0 0 0 -8.5858 -1.1326 5.1308 H 0 0 0 0 0 0 -9.3815 1.1546 4.3753 H 0 0 0 0 0 0 -9.2498 0.6063 2.6277 H 0 0 0 0 0 0 -2.7217 1.1829 -2.1135 H 0 0 0 0 0 0 -1.9565 -0.3198 -1.6595 H 0 0 0 0 0 0 -0.8349 2.4930 -1.3961 H 0 0 0 0 0 0 -0.1485 1.1557 -2.2865 H 0 0 0 0 0 0 0.2986 -0.0280 -0.1261 H 0 0 0 0 0 0 1.1086 1.5179 -0.1523 H 0 0 0 0 0 0 -0.1101 0.9504 2.0268 H 0 0 0 0 0 0 -0.4975 2.5046 1.3447 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 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 20 1 0 0 0 18 19 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 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03393131 > 12.7708 > 9.85934e-05 > 1 > ZINC03393131-700 $$$$ ZINC03418952 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.3781 -0.7542 2.8083 C 0 0 0 0 0 0 0.0791 -0.3211 3.4926 C 0 0 0 0 0 0 -0.8721 0.0264 2.5002 O 0 0 0 0 0 0 -2.0736 0.5164 2.8686 C 0 0 0 0 0 0 -2.3910 0.6620 4.0502 O 0 0 0 0 0 0 -2.9305 0.8955 1.6976 C 0 0 0 0 0 0 -4.2650 1.1501 1.7900 C 0 0 0 0 0 0 -4.9929 1.5405 0.6220 N 0 0 0 0 0 0 -4.5449 1.2017 -0.6263 C 0 0 0 0 0 0 -5.2250 1.2215 -1.6460 O 0 0 0 0 0 0 -3.2499 0.8812 -0.7225 N 0 0 0 0 0 0 -2.2505 0.9934 0.3329 C 0 0 1 0 0 0 -1.6095 0.1231 0.1869 H 0 0 0 0 0 0 -1.4144 2.2620 0.1830 C 0 0 0 0 0 0 -0.0060 2.1708 0.1442 C 0 0 0 0 0 0 0.7797 3.3327 0.0135 C 0 0 0 0 0 0 0.1630 4.5943 -0.0797 C 0 0 0 0 0 0 -1.2403 4.6936 -0.0410 C 0 0 0 0 0 0 -2.0269 3.5326 0.0905 C 0 0 0 0 0 0 1.1261 6.0159 -0.2385 Cl 0 0 0 0 0 0 -6.2593 2.3113 0.7837 C 0 0 0 0 0 0 -7.5347 1.4823 0.5087 C 0 0 0 0 0 0 -8.4955 2.4316 -0.2085 C 0 0 0 0 0 0 -7.5875 3.3672 -1.0017 C 0 0 0 0 0 0 -6.3694 3.5809 -0.0998 C 0 0 0 0 0 0 -5.0946 0.9535 3.0666 C 0 0 0 0 0 0 1.2123 -1.6139 2.1588 H 0 0 0 0 0 0 1.7900 0.0533 2.2026 H 0 0 0 0 0 0 2.1293 -1.0333 3.5471 H 0 0 0 0 0 0 0.2666 0.5332 4.1451 H 0 0 0 0 0 0 -0.3117 -1.1293 4.1125 H 0 0 0 0 0 0 -2.9337 0.6604 -1.6531 H 0 0 0 0 0 0 0.4804 1.2089 0.2186 H 0 0 0 0 0 0 1.8569 3.2593 -0.0151 H 0 0 0 0 0 0 -1.7124 5.6627 -0.1115 H 0 0 0 0 0 0 -3.1021 3.6285 0.1238 H 0 0 0 0 0 0 -6.3272 2.7097 1.7953 H 0 0 0 0 0 0 -7.3215 0.6378 -0.1478 H 0 0 0 0 0 0 -7.9749 1.0734 1.4183 H 0 0 0 0 0 0 -9.0636 3.0054 0.5248 H 0 0 0 0 0 0 -9.2085 1.9039 -0.8430 H 0 0 0 0 0 0 -8.0792 4.3019 -1.2729 H 0 0 0 0 0 0 -7.2794 2.8779 -1.9270 H 0 0 0 0 0 0 -6.5461 4.4503 0.5355 H 0 0 0 0 0 0 -5.4751 3.8053 -0.6818 H 0 0 0 0 0 0 -4.9609 1.7978 3.7437 H 0 0 0 0 0 0 -6.1582 0.8163 2.8837 H 0 0 0 0 0 0 -4.7895 0.0475 3.5899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC03418952 > 12_S_11_6_14_13 > 50.9795 > 8.12749e-05 > 1 > 12_S_11_6_14_13 > 12_S_11_6_14_13 > ZINC03418952-701 $$$$ ZINC03429711 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.4951 3.3474 2.5189 C 0 0 0 0 0 0 -0.9878 3.0739 1.0952 C 0 0 1 0 0 0 -0.1581 3.7560 0.9017 H 0 0 0 0 0 0 -0.4231 1.6403 0.9614 C 0 0 0 0 0 0 0.1572 1.3751 -0.4391 C 0 0 0 0 0 0 -0.7443 1.8931 -1.5077 C 0 0 0 0 0 0 -1.7549 2.7995 -1.3177 C 0 0 0 0 0 0 -2.4431 3.1088 -2.5298 C 0 0 0 0 0 0 -1.9610 2.4299 -3.6192 C 0 0 0 0 0 0 -0.6229 1.3917 -3.1722 S 0 0 0 0 0 0 -2.3926 2.4826 -5.0324 C 0 0 0 0 0 0 -3.1785 3.3487 -5.4097 O 0 0 0 0 0 0 -1.9228 1.5388 -5.8551 N 0 0 0 0 0 0 -2.2620 1.4416 -7.2649 C 0 0 0 0 0 0 -1.3702 0.4474 -7.9885 C 0 0 0 0 0 0 0.0330 0.5055 -7.8363 C 0 0 0 0 0 0 0.8575 -0.4188 -8.5079 C 0 0 0 0 0 0 0.2852 -1.4028 -9.3355 C 0 0 0 0 0 0 -1.1120 -1.4616 -9.4938 C 0 0 0 0 0 0 -1.9388 -0.5380 -8.8236 C 0 0 0 0 0 0 1.0778 -2.2908 -9.9794 F 0 0 0 0 0 0 -2.0789 3.3693 0.0353 C 0 0 0 0 0 0 -2.3189 2.6833 2.7829 H 0 0 0 0 0 0 -0.7030 3.2019 3.2541 H 0 0 0 0 0 0 -1.8500 4.3737 2.6192 H 0 0 0 0 0 0 -1.2293 0.9294 1.1485 H 0 0 0 0 0 0 0.3380 1.4473 1.7183 H 0 0 0 0 0 0 0.3341 0.3078 -0.5761 H 0 0 0 0 0 0 1.1276 1.8644 -0.5296 H 0 0 0 0 0 0 -3.2656 3.8082 -2.5732 H 0 0 0 0 0 0 -1.3043 0.8401 -5.4749 H 0 0 0 0 0 0 -3.3111 1.1565 -7.3597 H 0 0 0 0 0 0 -2.1549 2.4180 -7.7418 H 0 0 0 0 0 0 0.4823 1.2634 -7.2105 H 0 0 0 0 0 0 1.9306 -0.3753 -8.3940 H 0 0 0 0 0 0 -1.5454 -2.2176 -10.1319 H 0 0 0 0 0 0 -3.0102 -0.5927 -8.9533 H 0 0 0 0 0 0 -2.2403 4.4457 -0.0351 H 0 0 0 0 0 0 -3.0271 2.9468 0.3698 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 22 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 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 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03429711 > 2_S_22_4_1_3 > -0.890236 > 0.00015009 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC03429711-702 $$$$ ZINC03443109 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.0393 -0.5653 -8.4791 C 0 0 0 0 0 0 -3.7443 -0.5294 -7.1391 C 0 0 0 0 0 0 -4.0034 -1.7283 -6.4433 C 0 0 0 0 0 0 -4.6630 -1.6960 -5.1991 C 0 0 0 0 0 0 -5.0703 -0.4651 -4.6465 C 0 0 0 0 0 0 -4.8100 0.7337 -5.3413 C 0 0 0 0 0 0 -4.1506 0.7022 -6.5854 C 0 0 0 0 0 0 -5.7628 -0.4220 -3.3014 C 0 0 0 0 0 0 -4.9247 0.1976 -2.2941 N 0 0 0 0 0 0 -5.2274 0.4211 -1.0058 C 0 0 0 0 0 0 -4.3036 1.0151 -0.1111 C 0 0 0 0 0 0 -2.9420 1.5137 -0.2480 C 0 0 0 0 0 0 -2.4702 1.9928 0.9538 C 0 0 0 0 0 0 -3.5981 1.8800 2.2735 S 0 0 0 0 0 0 -4.8013 1.1593 1.2200 C 0 0 0 0 0 0 -6.0356 0.7950 1.6649 N 0 0 0 0 0 0 -6.7751 0.2629 0.6971 C 0 0 0 0 0 0 -6.4509 0.0590 -0.5769 N 0 0 0 0 0 0 -1.1067 2.5679 1.1614 C 0 0 0 0 0 0 -0.1482 2.1995 0.0163 C 0 0 0 0 0 0 -0.8242 2.3702 -1.3569 C 0 0 0 0 0 0 -2.0970 1.5107 -1.4966 C 0 0 0 0 0 0 -3.7678 -0.6657 -9.2838 H 0 0 0 0 0 0 -2.4682 0.3488 -8.6439 H 0 0 0 0 0 0 -2.3486 -1.4072 -8.5332 H 0 0 0 0 0 0 -3.6980 -2.6774 -6.8599 H 0 0 0 0 0 0 -4.8533 -2.6183 -4.6697 H 0 0 0 0 0 0 -5.1194 1.6789 -4.9186 H 0 0 0 0 0 0 -3.9607 1.6264 -7.1118 H 0 0 0 0 0 0 -6.0301 -1.4299 -2.9802 H 0 0 0 0 0 0 -6.6950 0.1377 -3.3933 H 0 0 0 0 0 0 -3.9910 0.4376 -2.5858 H 0 0 0 0 0 0 -7.7693 -0.0477 0.9831 H 0 0 0 0 0 0 -0.6954 2.2319 2.1139 H 0 0 0 0 0 0 -1.1907 3.6532 1.2287 H 0 0 0 0 0 0 0.1566 1.1579 0.1265 H 0 0 0 0 0 0 0.7620 2.7966 0.0793 H 0 0 0 0 0 0 -1.0938 3.4206 -1.4761 H 0 0 0 0 0 0 -0.1269 2.1418 -2.1637 H 0 0 0 0 0 0 -2.6687 1.8672 -2.3542 H 0 0 0 0 0 0 -1.8048 0.4854 -1.7285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03443109 > -41.6329 > 0.000137056 > 1 > ZINC03443109-703 $$$$ ZINC03447021 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.1819 0.0620 5.3505 C 0 0 0 0 0 0 -2.0927 0.9712 4.5752 C 0 0 0 0 0 0 -2.1362 1.2376 3.1766 C 0 0 0 0 0 0 -3.1750 2.1080 3.0336 C 0 0 0 0 0 0 -3.7023 2.3806 4.2836 N 0 0 0 0 0 0 -3.0285 1.6641 5.2238 N 0 0 0 0 0 0 -4.7808 3.2151 4.6687 C 0 0 0 0 0 0 -4.9517 4.4959 4.0962 C 0 0 0 0 0 0 -6.0261 5.3151 4.4970 C 0 0 0 0 0 0 -6.9309 4.8641 5.4760 C 0 0 0 0 0 0 -6.7604 3.5950 6.0592 C 0 0 0 0 0 0 -5.6868 2.7744 5.6597 C 0 0 0 0 0 0 -7.9616 5.6526 5.8588 F 0 0 0 0 0 0 -3.8165 2.7822 1.5770 Cl 0 0 0 0 0 0 -1.2753 0.6156 2.1180 C 0 0 0 0 0 0 -0.7275 -0.4668 2.3138 O 0 0 0 0 0 0 -1.0906 1.3336 1.0011 N 0 0 0 0 0 0 -0.2796 0.9248 -0.1418 C 0 0 0 0 0 0 -0.9375 1.4789 -1.4230 C 0 0 0 0 0 0 -0.6384 0.7075 -2.7217 C 0 0 0 0 0 0 0.7956 0.1847 -2.9122 C 0 0 0 0 0 0 1.9074 1.1138 -2.4029 C 0 0 0 0 0 0 2.2090 0.9051 -0.9101 C 0 0 0 0 0 0 1.1538 1.4678 0.0534 C 0 0 0 0 0 0 -0.1365 0.2675 5.1209 H 0 0 0 0 0 0 -1.3148 0.1791 6.4264 H 0 0 0 0 0 0 -1.3744 -0.9821 5.1033 H 0 0 0 0 0 0 -4.2570 4.8637 3.3563 H 0 0 0 0 0 0 -6.1578 6.2934 4.0592 H 0 0 0 0 0 0 -7.4526 3.2547 6.8149 H 0 0 0 0 0 0 -5.5559 1.8029 6.1146 H 0 0 0 0 0 0 -1.5745 2.2147 0.9266 H 0 0 0 0 0 0 -0.2627 -0.1667 -0.1888 H 0 0 0 0 0 0 -2.0228 1.4915 -1.3075 H 0 0 0 0 0 0 -0.6533 2.5241 -1.5528 H 0 0 0 0 0 0 -0.8954 1.3528 -3.5628 H 0 0 0 0 0 0 -1.3182 -0.1428 -2.7934 H 0 0 0 0 0 0 0.9467 0.0006 -3.9769 H 0 0 0 0 0 0 0.8947 -0.7939 -2.4399 H 0 0 0 0 0 0 1.6825 2.1584 -2.6220 H 0 0 0 0 0 0 2.8178 0.8839 -2.9584 H 0 0 0 0 0 0 3.1633 1.3805 -0.6797 H 0 0 0 0 0 0 2.3578 -0.1565 -0.7075 H 0 0 0 0 0 0 1.1508 2.5567 -0.0095 H 0 0 0 0 0 0 1.4875 1.2348 1.0661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 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 24 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03447021 > 18.685 > 6.24679e-05 > 1 > ZINC03447021-704 $$$$ ZINC03451460 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.5227 1.2425 -0.5454 C 0 0 0 0 0 0 1.2683 1.9462 0.4177 C 0 0 0 0 0 0 0.9995 3.3062 0.6634 C 0 0 0 0 0 0 -0.0226 3.9813 -0.0475 C 0 0 0 0 0 0 -0.7600 3.2617 -1.0193 C 0 0 0 0 0 0 -0.4907 1.9017 -1.2644 C 0 0 0 0 0 0 -0.2865 5.4860 0.1888 C 0 0 0 0 0 0 -0.0594 5.8930 1.6655 C 0 0 0 0 0 0 -0.9696 7.0918 1.9671 C 0 0 0 0 0 0 -2.0743 7.0655 0.9065 C 0 0 0 0 0 0 -1.7813 5.8506 0.0152 C 0 0 0 0 0 0 0.6057 6.3427 -0.7643 C 0 0 0 0 0 0 0.5391 7.5707 -0.7211 O 0 0 0 0 0 0 1.4165 5.6670 -1.5982 N 0 0 0 0 0 0 2.3313 6.1364 -2.5675 C 0 0 0 0 0 0 2.5552 7.4248 -2.8460 N 0 0 0 0 0 0 3.5127 7.5805 -3.8479 C 0 0 0 0 0 0 4.0143 6.3983 -4.3259 C 0 0 0 0 0 0 3.2909 5.0232 -3.5375 S 0 0 0 0 0 0 5.0475 6.2918 -5.3975 C 0 0 0 0 0 0 5.1958 7.6199 -6.1695 C 0 0 0 0 0 0 5.1904 8.8472 -5.2282 C 0 0 0 0 0 0 3.9155 8.9306 -4.3580 C 0 0 0 0 0 0 0.7280 0.1981 -0.7323 H 0 0 0 0 0 0 2.0486 1.4418 0.9697 H 0 0 0 0 0 0 1.5946 3.8258 1.4007 H 0 0 0 0 0 0 -1.5364 3.7466 -1.5936 H 0 0 0 0 0 0 -1.0632 1.3631 -2.0061 H 0 0 0 0 0 0 -0.3625 5.0746 2.3200 H 0 0 0 0 0 0 0.9858 6.1112 1.8904 H 0 0 0 0 0 0 -0.4047 8.0220 1.8845 H 0 0 0 0 0 0 -1.3716 7.0455 2.9798 H 0 0 0 0 0 0 -2.0363 7.9823 0.3155 H 0 0 0 0 0 0 -3.0686 7.0072 1.3506 H 0 0 0 0 0 0 -2.0559 6.0353 -1.0246 H 0 0 0 0 0 0 -2.4013 5.0249 0.3671 H 0 0 0 0 0 0 1.3517 4.6640 -1.5057 H 0 0 0 0 0 0 6.0018 6.0295 -4.9395 H 0 0 0 0 0 0 4.8001 5.4822 -6.0849 H 0 0 0 0 0 0 6.1007 7.6017 -6.7781 H 0 0 0 0 0 0 4.3617 7.7189 -6.8658 H 0 0 0 0 0 0 6.0555 8.7703 -4.5683 H 0 0 0 0 0 0 5.3190 9.7710 -5.7927 H 0 0 0 0 0 0 4.0698 9.6247 -3.5312 H 0 0 0 0 0 0 3.1000 9.3433 -4.9525 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 12 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 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC03451460 > 28.5336 > 6.58901e-05 > 1 > ZINC03451460-705 $$$$ ZINC03456437 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.4010 4.0603 0.2523 C 0 0 0 0 0 0 -4.9485 4.4430 0.1718 C 0 0 0 0 0 0 -4.4695 5.7144 0.4147 C 0 0 0 0 0 0 -2.7423 5.8727 0.2477 S 0 0 0 0 0 0 -2.5893 4.1794 -0.1691 C 0 0 0 0 0 0 -3.8597 3.5340 -0.1702 C 0 0 0 0 0 0 -3.7926 2.1593 -0.5010 C 0 0 0 0 0 0 -2.6041 1.5878 -0.7752 N 0 0 0 0 0 0 -1.4798 2.3042 -0.7428 C 0 0 0 0 0 0 -1.3873 3.6028 -0.4480 N 0 0 0 0 0 0 -0.2168 1.5960 -1.0647 C 0 0 0 0 0 0 1.0324 2.2574 -1.0300 C 0 0 0 0 0 0 2.2067 1.5463 -1.3439 C 0 0 0 0 0 0 2.0975 0.1893 -1.6851 C 0 0 0 0 0 0 0.9222 -0.4627 -1.7260 N 0 0 0 0 0 0 -0.2015 0.2269 -1.4226 C 0 0 0 0 0 0 -4.8910 1.3834 -0.5527 N 0 0 0 0 0 0 -4.9681 -0.0255 -0.9019 C 0 0 0 0 0 0 -4.8458 -0.2851 -2.4041 C 0 0 0 0 0 0 -5.4661 -1.6717 -2.6107 C 0 0 0 0 0 0 -6.3760 -1.9239 -1.3967 C 0 0 0 0 0 0 -6.3148 -0.6519 -0.5453 C 0 0 0 0 0 0 -5.2707 6.9180 0.7927 C 0 0 0 0 0 0 -6.7612 3.6777 -0.7033 H 0 0 0 0 0 0 -6.5641 3.2893 1.0060 H 0 0 0 0 0 0 -7.0407 4.9020 0.5171 H 0 0 0 0 0 0 1.1047 3.3022 -0.7659 H 0 0 0 0 0 0 3.1710 2.0317 -1.3234 H 0 0 0 0 0 0 2.9768 -0.3873 -1.9318 H 0 0 0 0 0 0 -1.1117 -0.3522 -1.4747 H 0 0 0 0 0 0 -5.7543 1.8519 -0.3306 H 0 0 0 0 0 0 -4.1762 -0.5678 -0.3807 H 0 0 0 0 0 0 -5.4196 0.4554 -2.9632 H 0 0 0 0 0 0 -3.8133 -0.2327 -2.7526 H 0 0 0 0 0 0 -4.6848 -2.4318 -2.6528 H 0 0 0 0 0 0 -6.0170 -1.7201 -3.5507 H 0 0 0 0 0 0 -5.9968 -2.7724 -0.8254 H 0 0 0 0 0 0 -7.3988 -2.1616 -1.6914 H 0 0 0 0 0 0 -6.4130 -0.8589 0.5212 H 0 0 0 0 0 0 -7.1319 0.0111 -0.8338 H 0 0 0 0 0 0 -4.6341 7.7930 0.9272 H 0 0 0 0 0 0 -6.0018 7.1558 0.0198 H 0 0 0 0 0 0 -5.8052 6.7503 1.7278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03456437 > -31.6031 > 4.1891e-05 > 1 > ZINC03456437-706 $$$$ ZINC03458923 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.8792 3.5581 -0.1326 C 0 0 0 0 0 0 0.8530 2.0594 -0.0310 C 0 0 0 0 0 0 1.9334 1.1346 0.0443 C 0 0 0 0 0 0 1.3279 -0.0855 0.0933 C 0 0 0 0 0 0 -0.0435 0.0974 0.0682 N 0 0 0 0 0 0 -0.3204 1.4289 0.0106 N 0 0 0 0 0 0 -1.0999 -0.8457 0.1159 C 0 0 0 0 0 0 -1.0432 -2.0411 -0.6352 C 0 0 0 0 0 0 -2.1038 -2.9670 -0.5796 C 0 0 0 0 0 0 -3.2312 -2.7010 0.2211 C 0 0 0 0 0 0 -3.3007 -1.5055 0.9618 C 0 0 0 0 0 0 -2.2402 -0.5798 0.9062 C 0 0 0 0 0 0 2.0660 -1.6438 0.2188 Cl 0 0 0 0 0 0 3.3965 1.4602 0.0104 C 0 0 0 0 0 0 3.7935 2.5014 -0.5079 O 0 0 0 0 0 0 4.2140 0.5964 0.6298 N 0 0 0 0 0 0 5.6649 0.7238 0.7351 C 0 0 0 0 0 0 6.2665 -0.6972 0.6579 C 0 0 0 0 0 0 7.8022 -0.8191 0.6044 C 0 0 0 0 0 0 8.5186 0.1717 -0.3355 C 0 0 0 0 0 0 9.1863 1.3643 0.3784 C 0 0 0 0 0 0 8.2483 2.4032 1.0254 C 0 0 0 0 0 0 7.4768 1.8907 2.2582 C 0 0 0 0 0 0 5.9992 1.5280 2.0130 C 0 0 0 0 0 0 1.4892 3.9928 0.6589 H 0 0 0 0 0 0 1.3021 3.8743 -1.0862 H 0 0 0 0 0 0 -0.1209 3.9855 -0.0545 H 0 0 0 0 0 0 -0.1931 -2.2508 -1.2671 H 0 0 0 0 0 0 -2.0543 -3.8793 -1.1562 H 0 0 0 0 0 0 -4.0458 -3.4100 0.2615 H 0 0 0 0 0 0 -4.1684 -1.2946 1.5700 H 0 0 0 0 0 0 -2.2995 0.3399 1.4707 H 0 0 0 0 0 0 3.7974 -0.2278 1.0345 H 0 0 0 0 0 0 6.0009 1.2852 -0.1368 H 0 0 0 0 0 0 5.8989 -1.3007 1.4889 H 0 0 0 0 0 0 5.8768 -1.1733 -0.2437 H 0 0 0 0 0 0 8.0280 -1.8310 0.2652 H 0 0 0 0 0 0 8.2294 -0.7766 1.6047 H 0 0 0 0 0 0 7.8620 0.5104 -1.1373 H 0 0 0 0 0 0 9.3140 -0.3757 -0.8434 H 0 0 0 0 0 0 9.8004 1.8871 -0.3563 H 0 0 0 0 0 0 9.8893 0.9939 1.1258 H 0 0 0 0 0 0 7.5764 2.8421 0.2872 H 0 0 0 0 0 0 8.8761 3.2329 1.3539 H 0 0 0 0 0 0 7.4879 2.6761 3.0152 H 0 0 0 0 0 0 8.0067 1.0646 2.7289 H 0 0 0 0 0 0 5.4454 2.4675 1.9685 H 0 0 0 0 0 0 5.6155 1.0057 2.8902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 24 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 M END > ZINC03458923 > 27.074 > 8.60339e-05 > 1 > ZINC03458923-707 $$$$ ZINC03463321 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.8709 -4.0283 4.4657 C 0 0 0 0 0 0 -3.7986 -5.4129 4.2170 C 0 0 0 0 0 0 -2.5511 -6.0241 3.9899 C 0 0 0 0 0 0 -1.3748 -5.2512 4.0096 C 0 0 0 0 0 0 -1.4449 -3.8665 4.2583 C 0 0 0 0 0 0 -2.6931 -3.2522 4.4918 C 0 0 0 0 0 0 -2.7722 -1.7544 4.7371 C 0 0 0 0 0 0 -2.9177 -0.9912 3.4968 N 0 0 0 0 0 0 -1.8952 -0.6366 2.7126 C 0 0 0 0 0 0 -0.6963 -0.7817 2.9543 O 0 0 0 0 0 0 -2.4463 -0.0363 1.4187 C 0 0 0 0 0 0 -2.1353 1.4805 1.2857 C 0 0 0 0 0 0 -0.6687 1.9209 1.0851 C 0 0 0 0 0 0 0.0343 1.4848 -0.2151 C 0 0 0 0 0 0 -0.8069 1.6066 -1.5014 C 0 0 0 0 0 0 -1.3908 0.2758 -2.0164 C 0 0 0 0 0 0 -2.5171 -0.3537 -1.1736 C 0 0 0 0 0 0 -2.0610 -0.9049 0.1942 C 0 0 0 0 0 0 -3.8601 -0.2008 1.7016 N 0 0 0 0 0 0 -4.0908 -0.7672 2.8878 C 0 0 0 0 0 0 -5.2067 -1.0356 3.3241 O 0 0 0 0 0 0 -2.4496 -8.0079 3.6288 Br 0 0 0 0 0 0 -4.8331 -3.5630 4.6303 H 0 0 0 0 0 0 -4.6991 -6.0087 4.1968 H 0 0 0 0 0 0 -0.4200 -5.7230 3.8306 H 0 0 0 0 0 0 -0.5387 -3.2763 4.2630 H 0 0 0 0 0 0 -1.8783 -1.4276 5.2716 H 0 0 0 0 0 0 -3.6078 -1.5401 5.4060 H 0 0 0 0 0 0 -2.7527 1.9162 0.5016 H 0 0 0 0 0 0 -2.4806 1.9753 2.1955 H 0 0 0 0 0 0 -0.0631 1.6090 1.9369 H 0 0 0 0 0 0 -0.6551 3.0113 1.1148 H 0 0 0 0 0 0 0.4448 0.4810 -0.1154 H 0 0 0 0 0 0 0.9167 2.1170 -0.3252 H 0 0 0 0 0 0 -1.5831 2.3653 -1.4011 H 0 0 0 0 0 0 -0.1494 1.9852 -2.2855 H 0 0 0 0 0 0 -1.7868 0.4541 -3.0172 H 0 0 0 0 0 0 -0.5863 -0.4484 -2.1530 H 0 0 0 0 0 0 -3.3535 0.3372 -1.0692 H 0 0 0 0 0 0 -2.9157 -1.1904 -1.7492 H 0 0 0 0 0 0 -2.5059 -1.8937 0.3236 H 0 0 0 0 0 0 -0.9915 -1.1121 0.1857 H 0 0 0 0 0 0 -4.5945 0.0381 1.0556 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 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 M END > ZINC03463321 > 15.6395 > 9.1759e-05 > 1 > ZINC03463321-708 $$$$ ZINC03463737 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.0194 1.2520 -0.0741 C 0 0 0 0 0 0 -0.6632 1.7279 1.1912 C 0 0 0 0 0 0 -2.0316 2.0669 1.1729 C 0 0 0 0 0 0 -2.6670 2.5132 2.3495 C 0 0 0 0 0 0 -1.9310 2.6175 3.5466 C 0 0 0 0 0 0 -0.5644 2.2728 3.5711 C 0 0 0 0 0 0 0.0684 1.8314 2.3915 C 0 0 0 0 0 0 0.2344 2.4231 4.8545 C 0 0 0 0 0 0 0.7445 3.7840 5.0236 N 0 0 0 0 0 0 0.0393 4.7861 5.5579 C 0 0 0 0 0 0 -1.0229 4.6747 6.1683 O 0 0 0 0 0 0 0.7642 6.1114 5.2895 C 0 0 2 0 0 0 1.9566 5.5491 4.6719 N 0 0 0 0 0 0 1.8679 4.2368 4.4550 C 0 0 0 0 0 0 2.7070 3.5770 3.8481 O 0 0 0 0 0 0 1.2132 6.8316 6.5802 C 0 0 0 0 0 0 -0.0618 6.9931 4.3147 C 0 0 0 0 0 0 0.3845 7.1539 2.9730 C 0 0 0 0 0 0 -0.3318 7.9265 2.0411 C 0 0 0 0 0 0 -1.5196 8.5651 2.4256 C 0 0 0 0 0 0 -1.9815 8.4252 3.7438 C 0 0 0 0 0 0 -1.2737 7.6536 4.6866 C 0 0 0 0 0 0 -2.0928 7.5833 6.5359 Br 0 0 0 0 0 0 -4.1334 2.8906 2.3278 C 0 0 0 0 0 0 -0.0628 0.1684 -0.1595 H 0 0 0 0 0 0 1.0769 1.5177 -0.0690 H 0 0 0 0 0 0 -0.4366 1.7031 -0.9557 H 0 0 0 0 0 0 -2.5941 1.9878 0.2537 H 0 0 0 0 0 0 -2.4122 2.9707 4.4484 H 0 0 0 0 0 0 1.1201 1.5812 2.4076 H 0 0 0 0 0 0 -0.3930 2.1470 5.7039 H 0 0 0 0 0 0 1.0616 1.7110 4.8555 H 0 0 0 0 0 0 2.7220 6.1063 4.3306 H 0 0 0 0 0 0 1.8769 6.2017 7.1742 H 0 0 0 0 0 0 1.7519 7.7509 6.3504 H 0 0 0 0 0 0 0.3892 7.0906 7.2380 H 0 0 0 0 0 0 1.2845 6.6799 2.6126 H 0 0 0 0 0 0 0.0296 8.0242 1.0269 H 0 0 0 0 0 0 -2.0760 9.1579 1.7140 H 0 0 0 0 0 0 -2.8961 8.9152 4.0442 H 0 0 0 0 0 0 -4.2437 3.9533 2.1115 H 0 0 0 0 0 0 -4.6711 2.3252 1.5663 H 0 0 0 0 0 0 -4.6007 2.6859 3.2915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03463737 > 12_S_13_10_17_16 > 1.72673 > 8.54151e-05 > 1 > 12_S_13_10_17_16 > 12_S_13_10_17_16 > ZINC03463737-709 $$$$ ZINC03463743 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.4299 4.3898 0.2191 C 0 0 0 0 0 0 -1.1422 3.5932 0.1970 C 0 0 0 0 0 0 0.0994 4.2512 0.3125 C 0 0 0 0 0 0 1.2985 3.5099 0.2969 C 0 0 0 0 0 0 1.2538 2.1087 0.1554 C 0 0 0 0 0 0 0.0150 1.4474 0.0325 C 0 0 0 0 0 0 -1.1820 2.1912 0.0579 C 0 0 0 0 0 0 -0.0305 -0.0669 -0.0794 C 0 0 0 0 0 0 -0.0110 -0.7119 1.2338 N 0 0 0 0 0 0 1.1044 -0.9696 1.9240 C 0 0 0 0 0 0 2.2527 -0.9101 1.4868 O 0 0 0 0 0 0 0.7299 -1.3544 3.3613 C 0 0 1 0 0 0 -0.7148 -1.3572 3.1823 N 0 0 0 0 0 0 -1.0983 -0.8984 1.9908 C 0 0 0 0 0 0 -2.2670 -0.7092 1.6650 O 0 0 0 0 0 0 1.1479 -2.7940 3.7343 C 0 0 0 0 0 0 1.2125 -0.2659 4.3573 C 0 0 0 0 0 0 0.2563 0.5962 4.9638 C 0 0 0 0 0 0 0.6368 1.6110 5.8603 C 0 0 0 0 0 0 1.9901 1.7933 6.1794 C 0 0 0 0 0 0 2.9541 0.9554 5.5973 C 0 0 0 0 0 0 2.5862 -0.0644 4.6973 C 0 0 0 0 0 0 4.1172 -1.1736 3.9749 Br 0 0 0 0 0 0 2.6322 4.2148 0.4286 C 0 0 0 0 0 0 -2.6998 4.6943 -0.7922 H 0 0 0 0 0 0 -3.2473 3.7965 0.6298 H 0 0 0 0 0 0 -2.3233 5.2852 0.8320 H 0 0 0 0 0 0 0.1320 5.3262 0.4156 H 0 0 0 0 0 0 2.1713 1.5362 0.1484 H 0 0 0 0 0 0 -2.1325 1.6820 -0.0221 H 0 0 0 0 0 0 -0.9243 -0.3658 -0.6300 H 0 0 0 0 0 0 0.8139 -0.4096 -0.6802 H 0 0 0 0 0 0 -1.3666 -1.5666 3.9199 H 0 0 0 0 0 0 0.6942 -3.5242 3.0628 H 0 0 0 0 0 0 2.2186 -2.9622 3.6694 H 0 0 0 0 0 0 0.8369 -3.0433 4.7488 H 0 0 0 0 0 0 -0.7985 0.5141 4.7514 H 0 0 0 0 0 0 -0.1128 2.2544 6.2997 H 0 0 0 0 0 0 2.2893 2.5728 6.8653 H 0 0 0 0 0 0 3.9977 1.0924 5.8400 H 0 0 0 0 0 0 3.0196 4.4721 -0.5573 H 0 0 0 0 0 0 2.5337 5.1312 1.0109 H 0 0 0 0 0 0 3.3607 3.5755 0.9285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03463743 > 12_R_13_10_17_16 > 1.71617 > 9.71282e-05 > 1 > 12_R_13_10_17_16 > 12_R_13_10_17_16 > ZINC03463743-710 $$$$ ZINC03554352 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.1881 -2.1436 0.3402 C 0 0 0 0 0 0 1.2470 -0.6336 0.2374 C 0 0 0 0 0 0 0.2806 0.1588 0.8897 C 0 0 0 0 0 0 0.3338 1.5625 0.7905 C 0 0 0 0 0 0 1.3540 2.1845 0.0387 C 0 0 0 0 0 0 2.3156 1.3892 -0.6186 C 0 0 0 0 0 0 2.2629 -0.0147 -0.5191 C 0 0 0 0 0 0 1.4143 3.6977 -0.0655 C 0 0 0 0 0 0 1.3325 4.3250 1.2426 N 0 0 0 0 0 0 1.1721 5.6376 1.4402 C 0 0 0 0 0 0 1.0989 6.4372 0.5097 O 0 0 0 0 0 0 1.1246 6.1142 2.8391 C 0 0 0 0 0 0 1.1945 7.3917 3.3323 C 0 0 0 0 0 0 1.0999 7.4565 4.7554 C 0 0 0 0 0 0 0.9468 6.2191 5.3269 C 0 0 0 0 0 0 0.9243 4.9500 4.1326 S 0 0 0 0 0 0 0.8102 5.9540 6.7899 C 0 0 0 0 0 0 1.2324 7.1742 7.6295 C 0 0 0 0 0 0 0.6991 8.4921 7.0302 C 0 0 0 0 0 0 1.1732 8.7128 5.5772 C 0 0 0 0 0 0 0.5835 -2.5518 -0.4700 H 0 0 0 0 0 0 2.1864 -2.5775 0.2769 H 0 0 0 0 0 0 0.7472 -2.4529 1.2882 H 0 0 0 0 0 0 -0.5071 -0.3059 1.4652 H 0 0 0 0 0 0 -0.4166 2.1607 1.2874 H 0 0 0 0 0 0 3.0996 1.8514 -1.2010 H 0 0 0 0 0 0 3.0051 -0.6133 -1.0274 H 0 0 0 0 0 0 2.3370 4.0125 -0.5558 H 0 0 0 0 0 0 0.5889 4.0384 -0.6937 H 0 0 0 0 0 0 1.4137 3.7250 2.0481 H 0 0 0 0 0 0 1.3138 8.2690 2.7132 H 0 0 0 0 0 0 1.3987 5.0809 7.0738 H 0 0 0 0 0 0 -0.2303 5.7084 7.0051 H 0 0 0 0 0 0 2.3217 7.2251 7.6581 H 0 0 0 0 0 0 0.9031 7.0537 8.6621 H 0 0 0 0 0 0 0.9831 9.3427 7.6505 H 0 0 0 0 0 0 -0.3911 8.4559 7.0421 H 0 0 0 0 0 0 2.2042 9.0677 5.5911 H 0 0 0 0 0 0 0.5868 9.5081 5.1157 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 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03554352 > -2.06506 > 8.99531e-05 > 1 > ZINC03554352-711 $$$$ ZINC03556144 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.1621 1.5851 0.2811 C 0 0 0 0 0 0 -4.5075 1.1617 0.2134 C 0 0 0 0 0 0 -4.7805 -0.0990 -0.3413 C 0 0 0 0 0 0 -3.7593 -0.9110 -0.8144 C 0 0 0 0 0 0 -2.4145 -0.5072 -0.7554 C 0 0 0 0 0 0 -2.1095 0.7596 -0.1910 C 0 0 0 0 0 0 -0.7904 1.2812 -0.0950 N 0 0 0 0 0 0 0.3952 0.6569 -0.2160 C 0 0 0 0 0 0 0.5331 -0.5560 -0.3631 O 0 0 0 0 0 0 1.5979 1.5064 -0.0752 C 0 0 0 0 0 0 2.8955 1.1512 0.1902 C 0 0 0 0 0 0 3.7907 2.2624 0.2328 C 0 0 0 0 0 0 3.1588 3.4537 -0.0175 C 0 0 0 0 0 0 1.4535 3.2372 -0.3038 S 0 0 0 0 0 0 3.8208 4.7916 -0.0544 C 0 0 0 0 0 0 5.2211 4.7498 0.5855 C 0 0 0 0 0 0 6.0041 3.4888 0.1645 C 0 0 0 0 0 0 5.2619 2.1850 0.5304 C 0 0 0 0 0 0 -4.2908 -2.2058 -1.3640 C 0 0 0 0 0 0 -5.8257 -2.0064 -1.3578 C 0 0 0 0 0 0 -6.1274 -0.7461 -0.5112 C 0 0 0 0 0 0 -2.9453 2.5535 0.7069 H 0 0 0 0 0 0 -5.3052 1.7914 0.5788 H 0 0 0 0 0 0 -1.6510 -1.1639 -1.1442 H 0 0 0 0 0 0 -0.7234 2.2633 0.1142 H 0 0 0 0 0 0 3.2178 0.1333 0.3566 H 0 0 0 0 0 0 3.2010 5.5360 0.4466 H 0 0 0 0 0 0 3.9070 5.1104 -1.0938 H 0 0 0 0 0 0 5.1149 4.7424 1.6712 H 0 0 0 0 0 0 5.7765 5.6548 0.3372 H 0 0 0 0 0 0 7.0022 3.4879 0.6034 H 0 0 0 0 0 0 6.1459 3.5203 -0.9167 H 0 0 0 0 0 0 5.3988 1.9860 1.5938 H 0 0 0 0 0 0 5.7159 1.3437 0.0055 H 0 0 0 0 0 0 -3.9025 -2.4033 -2.3639 H 0 0 0 0 0 0 -3.9931 -3.0233 -0.7065 H 0 0 0 0 0 0 -6.1473 -1.8137 -2.3820 H 0 0 0 0 0 0 -6.3669 -2.8886 -1.0149 H 0 0 0 0 0 0 -6.5241 -1.0129 0.4689 H 0 0 0 0 0 0 -6.8329 -0.0765 -1.0042 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 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 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 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03556144 > 23.8511 > 7.27133e-05 > 1 > ZINC03556144-712 $$$$ ZINC03558840 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -1.1546 -1.2892 0.3014 C 0 0 0 0 0 0 0.0133 -0.3377 0.1190 C 0 0 0 0 0 0 -0.2176 1.0536 0.0645 C 0 0 0 0 0 0 0.8564 1.9473 -0.1044 C 0 0 0 0 0 0 2.1693 1.4556 -0.2200 C 0 0 0 0 0 0 2.3968 0.0687 -0.1654 C 0 0 0 0 0 0 1.3260 -0.8598 0.0052 C 0 0 0 0 0 0 1.6941 -2.2054 0.0417 N 0 0 0 0 0 0 3.0193 -2.3112 -0.0959 C 0 0 0 0 0 0 3.9248 -0.7986 -0.2834 S 0 0 0 0 0 0 3.5527 -3.6179 -0.0810 N 0 0 0 0 0 0 4.8327 -4.0052 -0.2006 C 0 0 0 0 0 0 5.7858 -3.2335 -0.2862 O 0 0 0 0 0 0 5.0852 -5.4622 -0.1609 C 0 0 0 0 0 0 6.2580 -6.1428 0.0438 C 0 0 0 0 0 0 6.1075 -7.5615 -0.0083 C 0 0 0 0 0 0 4.8137 -7.9419 -0.2585 C 0 0 0 0 0 0 3.7587 -6.5687 -0.4530 S 0 0 0 0 0 0 4.3334 -9.3515 -0.3672 C 0 0 0 0 0 0 5.5033 -10.3373 -0.5450 C 0 0 0 0 0 0 6.6854 -9.9944 0.3854 C 0 0 0 0 0 0 7.2164 -8.5621 0.1597 C 0 0 0 0 0 0 -1.2128 -1.9774 -0.5425 H 0 0 0 0 0 0 -1.0202 -1.8778 1.2096 H 0 0 0 0 0 0 -2.1035 -0.7580 0.3755 H 0 0 0 0 0 0 -1.2226 1.4420 0.1523 H 0 0 0 0 0 0 0.6702 3.0123 -0.1450 H 0 0 0 0 0 0 3.0026 2.1309 -0.3500 H 0 0 0 0 0 0 2.8748 -4.3549 0.0183 H 0 0 0 0 0 0 7.2090 -5.6619 0.2226 H 0 0 0 0 0 0 3.6305 -9.4500 -1.1952 H 0 0 0 0 0 0 3.7810 -9.6040 0.5386 H 0 0 0 0 0 0 5.8529 -10.2901 -1.5773 H 0 0 0 0 0 0 5.1626 -11.3603 -0.3823 H 0 0 0 0 0 0 7.4935 -10.7168 0.2670 H 0 0 0 0 0 0 6.3444 -10.0841 1.4177 H 0 0 0 0 0 0 7.8406 -8.5528 -0.7345 H 0 0 0 0 0 0 7.8690 -8.2771 0.9856 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 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 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 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03558840 > 3.2892 > 0.000120734 > 1 > ZINC03558840-713 $$$$ ZINC03561165 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.5381 2.9427 -2.9825 C 0 0 0 0 0 0 -3.0566 2.9799 -1.5222 C 0 0 0 0 0 0 -3.6323 4.1881 -0.7690 C 0 0 0 0 0 0 -3.3623 1.6730 -0.7813 C 0 0 0 0 0 0 -4.6978 1.2088 -0.7565 C 0 0 0 0 0 0 -5.0378 0.0137 -0.0983 C 0 0 0 0 0 0 -4.0423 -0.7311 0.5548 C 0 0 0 0 0 0 -2.7111 -0.2784 0.5506 C 0 0 0 0 0 0 -2.3536 0.9180 -0.1184 C 0 0 0 0 0 0 -1.0207 1.4144 -0.0907 N 0 0 0 0 0 0 0.1404 0.7545 0.0661 C 0 0 0 0 0 0 0.2368 -0.4672 0.1676 O 0 0 0 0 0 0 1.3688 1.5779 0.0348 C 0 0 0 0 0 0 2.6765 1.1954 -0.1205 C 0 0 0 0 0 0 3.5957 2.2869 -0.0813 C 0 0 0 0 0 0 2.9696 3.4924 0.1087 C 0 0 0 0 0 0 1.2432 3.3109 0.2610 S 0 0 0 0 0 0 3.6532 4.8174 0.1901 C 0 0 0 0 0 0 5.1686 4.6609 0.4162 C 0 0 0 0 0 0 5.7637 3.5381 -0.4587 C 0 0 0 0 0 0 5.0893 2.1726 -0.2035 C 0 0 0 0 0 0 -4.6220 2.8607 -3.0591 H 0 0 0 0 0 0 -3.2428 3.8472 -3.5150 H 0 0 0 0 0 0 -3.1030 2.0946 -3.5127 H 0 0 0 0 0 0 -1.9803 3.1300 -1.5808 H 0 0 0 0 0 0 -3.2364 4.2401 0.2459 H 0 0 0 0 0 0 -3.3796 5.1231 -1.2697 H 0 0 0 0 0 0 -4.7189 4.1350 -0.6964 H 0 0 0 0 0 0 -5.4785 1.7721 -1.2449 H 0 0 0 0 0 0 -6.0624 -0.3292 -0.0913 H 0 0 0 0 0 0 -4.2973 -1.6472 1.0672 H 0 0 0 0 0 0 -1.9747 -0.8634 1.0813 H 0 0 0 0 0 0 -0.9210 2.4010 -0.2601 H 0 0 0 0 0 0 2.9906 0.1702 -0.2553 H 0 0 0 0 0 0 3.2157 5.4219 0.9854 H 0 0 0 0 0 0 3.4796 5.3587 -0.7406 H 0 0 0 0 0 0 5.3470 4.4123 1.4633 H 0 0 0 0 0 0 5.6770 5.6083 0.2344 H 0 0 0 0 0 0 6.8405 3.4585 -0.3070 H 0 0 0 0 0 0 5.6220 3.8096 -1.5057 H 0 0 0 0 0 0 5.4887 1.7472 0.7178 H 0 0 0 0 0 0 5.3574 1.4754 -0.9981 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 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 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 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC03561165 > 13.4902 > 0.000108582 > 1 > ZINC03561165-714 $$$$ ZINC03568340 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.8422 2.1357 0.9555 C 0 0 0 0 0 0 0.1998 1.3599 0.1679 C 0 0 0 0 0 0 0.0333 -0.0313 -0.0026 C 0 0 0 0 0 0 0.9824 -0.7807 -0.7224 C 0 0 0 0 0 0 2.1041 -0.1403 -1.2789 C 0 0 0 0 0 0 2.2747 1.2469 -1.1147 C 0 0 0 0 0 0 1.3319 2.0064 -0.3877 C 0 0 0 0 0 0 1.4777 3.3397 -0.2518 N 0 0 0 0 0 0 2.4880 4.1751 0.0577 C 0 0 0 0 0 0 2.2641 5.5576 0.2816 C 0 0 0 0 0 0 1.0819 6.4097 0.2558 C 0 0 0 0 0 0 1.4105 7.7183 0.5298 C 0 0 0 0 0 0 3.0999 7.9929 0.8372 S 0 0 0 0 0 0 3.4493 6.2914 0.5969 C 0 0 0 0 0 0 4.7094 5.7880 0.7035 N 0 0 0 0 0 0 4.7403 4.4801 0.4719 C 0 0 0 0 0 0 3.7322 3.6711 0.1626 N 0 0 0 0 0 0 0.4389 8.8535 0.5632 C 0 0 0 0 0 0 -0.9061 8.4997 -0.1043 C 0 0 1 0 0 0 -0.7439 8.4854 -1.1835 H 0 0 0 0 0 0 -1.3632 7.0835 0.3039 C 0 0 0 0 0 0 -0.3320 5.9957 -0.0544 C 0 0 0 0 0 0 -1.9833 9.5521 0.1971 C 0 0 0 0 0 0 -0.3655 2.7582 1.7134 H 0 0 0 0 0 0 -1.4223 2.7725 0.2881 H 0 0 0 0 0 0 -1.5328 1.4647 1.4666 H 0 0 0 0 0 0 -0.8243 -0.5336 0.4202 H 0 0 0 0 0 0 0.8502 -1.8458 -0.8475 H 0 0 0 0 0 0 2.8355 -0.7095 -1.8331 H 0 0 0 0 0 0 3.1383 1.7264 -1.5520 H 0 0 0 0 0 0 0.5974 3.8173 -0.1674 H 0 0 0 0 0 0 5.7119 4.0132 0.5407 H 0 0 0 0 0 0 0.8730 9.7309 0.0820 H 0 0 0 0 0 0 0.2701 9.1297 1.6048 H 0 0 0 0 0 0 -2.3258 6.8401 -0.1476 H 0 0 0 0 0 0 -1.5226 7.0716 1.3833 H 0 0 0 0 0 0 -0.4142 5.7657 -1.1178 H 0 0 0 0 0 0 -0.5940 5.0837 0.4802 H 0 0 0 0 0 0 -2.2019 9.6050 1.2642 H 0 0 0 0 0 0 -1.6647 10.5436 -0.1264 H 0 0 0 0 0 0 -2.9145 9.3223 -0.3217 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 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03568340 > 19_R_18_21_23_20 > -37.6795 > 9.24093e-05 > 1 > 19_R_18_21_23_20 > 19_R_18_21_23_20 > ZINC03568340-715 $$$$ ZINC03592119 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -13.7205 0.3146 5.5357 C 0 0 0 0 0 0 -12.5443 0.2271 4.5847 C 0 0 0 0 0 0 -12.7001 -0.3825 3.3233 C 0 0 0 0 0 0 -11.6085 -0.4619 2.4375 C 0 0 0 0 0 0 -10.3449 0.0616 2.7812 C 0 0 0 0 0 0 -10.2096 0.6758 4.0611 C 0 0 0 0 0 0 -11.2935 0.7602 4.9546 C 0 0 0 0 0 0 -8.5571 1.2507 4.2688 S 0 0 0 0 0 0 -8.1917 0.6417 2.6513 C 0 0 0 0 0 0 -9.1966 0.0429 1.9991 N 0 0 0 0 0 0 -6.8832 0.7799 2.1248 N 0 0 0 0 0 0 -6.4066 0.4912 0.9005 C 0 0 0 0 0 0 -7.0887 0.1194 -0.0522 O 0 0 0 0 0 0 -4.9611 0.7305 0.6955 C 0 0 0 0 0 0 -4.2525 0.8657 -0.4707 C 0 0 0 0 0 0 -2.8544 1.0680 -0.2651 C 0 0 0 0 0 0 -2.5165 1.0776 1.0641 C 0 0 0 0 0 0 -3.9024 0.8197 2.0885 S 0 0 0 0 0 0 -1.1376 1.2711 1.6033 C 0 0 0 0 0 0 -0.0695 1.0830 0.5098 C 0 0 0 0 0 0 -0.4820 1.7596 -0.8140 C 0 0 0 0 0 0 -1.8288 1.2291 -1.3519 C 0 0 0 0 0 0 -14.2635 1.2471 5.3791 H 0 0 0 0 0 0 -14.4119 -0.5142 5.3791 H 0 0 0 0 0 0 -13.3883 0.2800 6.5738 H 0 0 0 0 0 0 -13.6565 -0.7914 3.0286 H 0 0 0 0 0 0 -11.7233 -0.9280 1.4710 H 0 0 0 0 0 0 -11.1562 1.2338 5.9152 H 0 0 0 0 0 0 -6.1996 1.1452 2.7664 H 0 0 0 0 0 0 -4.6993 0.8196 -1.4536 H 0 0 0 0 0 0 -0.9533 0.5837 2.4297 H 0 0 0 0 0 0 -1.0607 2.2778 2.0155 H 0 0 0 0 0 0 0.0637 0.0163 0.3240 H 0 0 0 0 0 0 0.8946 1.4574 0.8555 H 0 0 0 0 0 0 -0.5728 2.8319 -0.6357 H 0 0 0 0 0 0 0.2960 1.6405 -1.5687 H 0 0 0 0 0 0 -2.1994 1.8918 -2.1347 H 0 0 0 0 0 0 -1.6634 0.2625 -1.8291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 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 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03592119 > 2.52489 > 9.46896e-05 > 1 > ZINC03592119-716 $$$$ ZINC03628324 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.4635 6.7663 4.3686 C 0 0 0 0 0 0 -7.6635 7.2577 4.9211 C 0 0 0 0 0 0 -8.8303 7.3180 4.1369 C 0 0 0 0 0 0 -8.7975 6.8864 2.7981 C 0 0 0 0 0 0 -7.5987 6.3948 2.2438 C 0 0 0 0 0 0 -6.4190 6.3293 3.0215 C 0 0 0 0 0 0 -5.1671 5.8025 2.4043 C 0 0 0 0 0 0 -5.0901 5.4116 1.2344 O 0 0 0 0 0 0 -4.1149 5.7934 3.2538 O 0 0 0 0 0 0 -2.9396 5.2495 2.6516 N 0 0 0 0 0 0 -2.4903 4.1895 3.4237 C 0 0 0 0 0 0 -2.5701 4.1045 4.7723 C 0 0 0 0 0 0 -2.0952 2.9084 5.6106 C 0 0 0 0 0 0 -1.5198 1.7009 4.8143 C 0 0 0 0 0 0 -1.5084 1.9541 3.3505 C 0 0 0 0 0 0 -1.9305 3.0563 2.6824 C 0 0 0 0 0 0 -1.7195 2.8280 1.2930 C 0 0 0 0 0 0 -1.1898 1.5708 1.2479 C 0 0 0 0 0 0 -1.0365 1.0134 2.4871 O 0 0 0 0 0 0 -0.7650 0.8091 0.0440 C 0 0 0 0 0 0 -1.2766 1.5103 -1.2367 C 0 0 0 0 0 0 -1.2077 3.0591 -1.1573 C 0 0 0 0 0 0 -1.9684 3.6529 0.0556 C 0 0 0 0 0 0 -10.2970 7.9196 4.8154 Cl 0 0 0 0 0 0 -5.5825 6.7309 4.9936 H 0 0 0 0 0 0 -7.6910 7.5896 5.9488 H 0 0 0 0 0 0 -9.6937 6.9326 2.1969 H 0 0 0 0 0 0 -7.5895 6.0661 1.2136 H 0 0 0 0 0 0 -3.2012 5.0097 1.6995 H 0 0 0 0 0 0 -2.9859 4.9264 5.3369 H 0 0 0 0 0 0 -2.9326 2.5721 6.2224 H 0 0 0 0 0 0 -1.3395 3.2728 6.3069 H 0 0 0 0 0 0 -2.1102 0.8074 5.0184 H 0 0 0 0 0 0 -0.5065 1.4811 5.1511 H 0 0 0 0 0 0 -1.1271 -0.2182 0.0928 H 0 0 0 0 0 0 0.3239 0.7593 0.0267 H 0 0 0 0 0 0 -0.7368 1.1398 -2.1087 H 0 0 0 0 0 0 -2.3207 1.2323 -1.3863 H 0 0 0 0 0 0 -0.1574 3.3436 -1.0794 H 0 0 0 0 0 0 -1.5736 3.5076 -2.0815 H 0 0 0 0 0 0 -1.6627 4.6859 0.2226 H 0 0 0 0 0 0 -3.0413 3.6552 -0.1412 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 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03628324 > 17.0428 > 7.34394e-05 > 1 > ZINC03628324-717 $$$$ ZINC03646145 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -1.2390 -1.3606 4.3353 C 0 0 0 0 0 0 -2.3774 -1.6482 3.3054 C 0 0 1 0 0 0 -2.9089 -0.2991 2.7196 C 0 0 0 0 0 0 -2.3325 0.0620 1.3211 C 0 0 0 0 0 0 -0.8655 -0.4098 1.1590 C 0 0 1 0 0 0 -0.3453 -0.0244 2.0318 H 0 0 0 0 0 0 -0.8070 -1.9641 1.2135 C 0 0 2 0 0 0 -1.0932 -2.3501 0.2357 H 0 0 0 0 0 0 -1.8892 -2.5523 2.1584 C 0 0 1 0 0 0 -2.7490 -2.6570 1.4922 H 0 0 0 0 0 0 -1.7363 -3.9480 2.7700 C 0 0 0 0 0 0 -2.7974 -3.9900 3.8925 C 0 0 0 0 0 0 -3.4545 -2.5849 3.9567 C 0 0 1 0 0 0 -3.8982 -2.2084 5.3151 C 0 0 0 0 0 0 -4.2802 -1.8939 6.4314 C 0 0 0 0 0 0 -4.7942 -1.4658 7.9466 Cl 0 0 0 0 0 0 -4.6001 -2.6625 3.1283 O 0 0 0 0 0 0 0.6425 -2.4224 1.4182 C 0 0 0 0 0 0 1.5060 -1.9214 0.2482 C 0 0 0 0 0 0 1.3928 -0.4134 0.0412 C 0 0 0 0 0 0 2.4994 0.3483 -0.0544 C 0 0 0 0 0 0 2.4442 1.7504 -0.2173 C 0 0 0 0 0 0 1.2657 2.4085 -0.1910 C 0 0 0 0 0 0 1.6673 3.7512 -0.4315 C 0 0 0 0 0 0 2.9837 3.8505 -0.5900 N 0 0 0 0 0 0 3.5035 2.5526 -0.4601 O 0 0 0 0 0 0 -0.0688 1.7649 0.0570 C 0 0 0 0 0 0 -0.0439 0.1862 -0.0290 C 0 0 2 0 0 0 -0.6616 -0.1947 -1.3945 C 0 0 0 0 0 0 -0.3584 -0.8988 3.9030 H 0 0 0 0 0 0 -1.5759 -0.6889 5.1249 H 0 0 0 0 0 0 -0.8876 -2.2678 4.8251 H 0 0 0 0 0 0 -3.9953 -0.3006 2.6400 H 0 0 0 0 0 0 -2.6883 0.5098 3.4163 H 0 0 0 0 0 0 -2.4404 1.1341 1.1654 H 0 0 0 0 0 0 -2.9433 -0.4078 0.5491 H 0 0 0 0 0 0 -1.8936 -4.7308 2.0277 H 0 0 0 0 0 0 -0.7436 -4.0871 3.1974 H 0 0 0 0 0 0 -3.5313 -4.7793 3.7220 H 0 0 0 0 0 0 -2.2998 -4.2346 4.8325 H 0 0 0 0 0 0 -5.3481 -2.3960 3.6402 H 0 0 0 0 0 0 1.0339 -2.0534 2.3663 H 0 0 0 0 0 0 0.6990 -3.5103 1.4561 H 0 0 0 0 0 0 2.5462 -2.2048 0.4131 H 0 0 0 0 0 0 1.2012 -2.4188 -0.6729 H 0 0 0 0 0 0 3.4831 -0.0919 0.0063 H 0 0 0 0 0 0 1.0600 4.6423 -0.4946 H 0 0 0 0 0 0 -0.8297 2.1789 -0.6058 H 0 0 0 0 0 0 -0.3858 2.0683 1.0548 H 0 0 0 0 0 0 -0.1150 0.2828 -2.2086 H 0 0 0 0 0 0 -0.6380 -1.2645 -1.5930 H 0 0 0 0 0 0 -1.7004 0.1259 -1.4722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 3 0 0 0 15 16 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03646145 > 2_R_13_9_3_1 > 5_S_28_7_4_6 > 7_R_9_5_18_8 > 9_R_2_7_11_10 > 13_S_17_14_2_12 > 28_R_20_5_27_29 > 47.8024 > 0.000113313 > 1 > 2_R_13_9_3_1 > 5_S_28_7_4_6 > 7_R_9_5_18_8 > 9_R_2_7_11_10 > 13_S_17_14_2_12 > 28_R_20_5_27_29 > 2_R_13_9_3_1 > 5_S_28_7_4_6 > 7_R_9_5_18_8 > 9_R_2_7_11_10 > 13_S_17_14_2_12 > 28_R_20_5_27_29 > ZINC03646145-718 $$$$ ZINC03647342 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.5434 1.8555 0.0262 C 0 0 0 0 0 0 1.0598 1.9500 0.1163 C 0 0 0 0 0 0 0.0625 1.0311 0.2840 C 0 0 0 0 0 0 -1.1563 1.7647 0.2832 C 0 0 0 0 0 0 -0.8213 3.0790 0.1104 C 0 0 0 0 0 0 0.5358 3.2021 0.0150 O 0 0 0 0 0 0 -1.6216 4.3489 0.0236 C 0 0 1 0 0 0 -1.7317 4.7445 1.0343 H 0 0 0 0 0 0 -0.8905 5.3728 -0.7346 N 0 0 0 0 0 0 -1.1026 5.3415 -2.1088 C 0 0 0 0 0 0 -2.2075 4.7983 -2.6925 C 0 0 0 0 0 0 -2.2180 4.8779 -4.1223 C 0 0 0 0 0 0 -1.0911 5.5163 -4.5856 C 0 0 0 0 0 0 -0.0190 6.0109 -3.2900 S 0 0 0 0 0 0 -0.7748 5.7904 -6.0193 C 0 0 0 0 0 0 -1.9936 5.5787 -6.9585 C 0 0 2 0 0 0 -2.6611 6.4205 -6.7644 H 0 0 0 0 0 0 -2.7838 4.3137 -6.5233 C 0 0 0 0 0 0 -3.2773 4.3782 -5.0636 C 0 0 0 0 0 0 -1.6445 5.6274 -8.4853 C 0 0 0 0 0 0 -0.8193 4.4036 -8.9373 C 0 0 0 0 0 0 -2.9380 5.6797 -9.3273 C 0 0 0 0 0 0 -0.8438 6.9062 -8.8118 C 0 0 0 0 0 0 -3.1876 4.2202 -1.7475 C 0 0 0 0 0 0 -2.9755 4.0649 -0.5025 N 0 0 0 0 0 0 -4.4165 3.9058 -2.2655 O 0 0 0 0 0 0 2.8990 2.2736 -0.9155 H 0 0 0 0 0 0 3.0146 2.4052 0.8408 H 0 0 0 0 0 0 2.8727 0.8180 0.0819 H 0 0 0 0 0 0 0.1920 -0.0358 0.3926 H 0 0 0 0 0 0 -2.1627 1.3882 0.3895 H 0 0 0 0 0 0 0.0772 5.4495 -0.4522 H 0 0 0 0 0 0 -0.4031 6.8111 -6.1086 H 0 0 0 0 0 0 0.0471 5.1389 -6.3123 H 0 0 0 0 0 0 -3.6418 4.1279 -7.1664 H 0 0 0 0 0 0 -2.1339 3.4439 -6.6212 H 0 0 0 0 0 0 -3.6248 3.3897 -4.7625 H 0 0 0 0 0 0 -4.1456 5.0354 -5.0063 H 0 0 0 0 0 0 -1.3629 3.4695 -8.7966 H 0 0 0 0 0 0 -0.5738 4.4670 -9.9981 H 0 0 0 0 0 0 0.1245 4.3197 -8.3997 H 0 0 0 0 0 0 -3.5886 6.4962 -9.0119 H 0 0 0 0 0 0 -2.7180 5.8332 -10.3845 H 0 0 0 0 0 0 -3.5128 4.7564 -9.2657 H 0 0 0 0 0 0 0.1460 6.8993 -8.3550 H 0 0 0 0 0 0 -0.6878 7.0168 -9.8856 H 0 0 0 0 0 0 -1.3626 7.8012 -8.4661 H 0 0 0 0 0 0 -4.8967 3.6172 -1.5060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 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 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 48 1 0 0 0 M END > ZINC03647342 > 7_S_25_9_5_8 > 16_S_20_15_18_17 > -7.5622 > 5.93449e-05 > 1 > 7_S_25_9_5_8 > 16_S_20_15_18_17 > 7_S_25_9_5_8 > 16_S_20_15_18_17 > ZINC03647342-719 $$$$ ZINC03663089 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.2580 -2.0567 -7.1709 C 0 0 0 0 0 0 -4.8005 -1.3775 -5.8969 C 0 0 0 0 0 0 -5.0863 -1.9567 -4.6442 C 0 0 0 0 0 0 -4.6667 -1.3215 -3.4600 C 0 0 0 0 0 0 -3.9518 -0.1046 -3.5176 C 0 0 0 0 0 0 -3.6813 0.4805 -4.7738 C 0 0 0 0 0 0 -4.1013 -0.1552 -5.9579 C 0 0 0 0 0 0 -3.5293 0.5282 -2.3104 N 0 0 0 0 0 0 -4.3383 1.2912 -1.5290 C 0 0 0 0 0 0 -5.9231 1.7464 -1.7604 S 0 0 0 0 0 0 -3.6145 1.6427 -0.4561 N 0 0 0 0 0 0 -2.3361 1.1508 -0.4180 C 0 0 0 0 0 0 -1.5520 1.3439 0.5967 N 0 0 0 0 0 0 -0.2642 0.8112 0.6294 C 0 0 0 0 0 0 -0.0312 -0.4380 1.2438 C 0 0 0 0 0 0 1.2728 -0.9635 1.3173 C 0 0 0 0 0 0 2.3581 -0.2329 0.7979 C 0 0 0 0 0 0 2.1413 1.0342 0.2199 C 0 0 0 0 0 0 0.8346 1.5592 0.1542 C 0 0 0 0 0 0 3.3082 1.8371 -0.3161 C 0 0 0 0 0 0 -2.1659 0.4097 -1.7562 C 0 0 0 0 0 0 -1.7236 -1.0752 -1.6237 C 0 0 0 0 0 0 -0.3659 -1.1814 -2.3271 C 0 0 0 0 0 0 -0.3930 -0.0795 -3.3832 C 0 0 0 0 0 0 -1.1259 1.0733 -2.6949 C 0 0 0 0 0 0 -6.2563 -1.7123 -7.4421 H 0 0 0 0 0 0 -4.5813 -1.8340 -7.9963 H 0 0 0 0 0 0 -5.2900 -3.1394 -7.0456 H 0 0 0 0 0 0 -5.6327 -2.8868 -4.5848 H 0 0 0 0 0 0 -4.8969 -1.7709 -2.5051 H 0 0 0 0 0 0 -3.1646 1.4248 -4.8422 H 0 0 0 0 0 0 -3.8903 0.3049 -6.9123 H 0 0 0 0 0 0 -4.0111 2.1966 0.2842 H 0 0 0 0 0 0 -0.8546 -1.0002 1.6596 H 0 0 0 0 0 0 1.4408 -1.9257 1.7782 H 0 0 0 0 0 0 3.3562 -0.6422 0.8601 H 0 0 0 0 0 0 0.6736 2.5419 -0.2650 H 0 0 0 0 0 0 3.0113 2.4125 -1.1934 H 0 0 0 0 0 0 3.6681 2.5301 0.4447 H 0 0 0 0 0 0 4.1329 1.1851 -0.6053 H 0 0 0 0 0 0 -1.6763 -1.4249 -0.5940 H 0 0 0 0 0 0 -2.4144 -1.7527 -2.1205 H 0 0 0 0 0 0 -0.1932 -2.1689 -2.7563 H 0 0 0 0 0 0 0.4393 -0.9870 -1.6176 H 0 0 0 0 0 0 -0.9581 -0.4168 -4.2533 H 0 0 0 0 0 0 0.6050 0.2004 -3.7219 H 0 0 0 0 0 0 -1.5576 1.7797 -3.4014 H 0 0 0 0 0 0 -0.3974 1.6482 -2.1296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 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 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC03663089 > 62.3552 > 9.27242e-05 > 1 > ZINC03663089-720 $$$$ ZINC03663091 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.6898 -7.2471 0.4742 C 0 0 0 0 0 0 3.0124 -5.9254 0.1774 C 0 0 0 0 0 0 2.1772 -5.3260 1.1423 C 0 0 0 0 0 0 1.5469 -4.0976 0.8666 C 0 0 0 0 0 0 1.7623 -3.4511 -0.3695 C 0 0 0 0 0 0 2.5812 -4.0635 -1.3429 C 0 0 0 0 0 0 3.2110 -5.2920 -1.0664 C 0 0 0 0 0 0 1.1019 -2.2242 -0.6602 N 0 0 0 0 0 0 -0.1300 -2.1751 -1.2338 C 0 0 0 0 0 0 -1.1522 -3.4093 -1.6892 S 0 0 0 0 0 0 -0.4243 -0.8806 -1.3990 N 0 0 0 0 0 0 0.5350 0.0027 -0.9867 C 0 0 0 0 0 0 0.3689 1.2818 -1.1323 N 0 0 0 0 0 0 1.3214 2.2182 -0.7337 C 0 0 0 0 0 0 2.2566 2.7157 -1.6666 C 0 0 0 0 0 0 3.1892 3.6988 -1.2850 C 0 0 0 0 0 0 3.1740 4.2152 0.0243 C 0 0 0 0 0 0 2.2122 3.7610 0.9488 C 0 0 0 0 0 0 1.2775 2.7795 0.5607 C 0 0 0 0 0 0 2.1713 4.3345 2.3500 C 0 0 0 0 0 0 1.6650 -0.8769 -0.3994 C 0 0 0 0 0 0 1.8220 -0.6302 1.1343 C 0 0 0 0 0 0 3.1156 -1.1764 1.7684 C 0 0 0 0 0 0 4.3527 -0.7265 0.9873 C 0 0 0 0 0 0 4.2671 -1.2168 -0.4602 C 0 0 0 0 0 0 3.0108 -0.6666 -1.1630 C 0 0 0 0 0 0 3.8363 -7.8235 -0.4397 H 0 0 0 0 0 0 4.6636 -7.0761 0.9333 H 0 0 0 0 0 0 3.0882 -7.8484 1.1565 H 0 0 0 0 0 0 2.0108 -5.8075 2.0949 H 0 0 0 0 0 0 0.8994 -3.6510 1.6067 H 0 0 0 0 0 0 2.7300 -3.5912 -2.3025 H 0 0 0 0 0 0 3.8416 -5.7474 -1.8162 H 0 0 0 0 0 0 -1.2908 -0.5908 -1.8202 H 0 0 0 0 0 0 2.2669 2.3368 -2.6783 H 0 0 0 0 0 0 3.9121 4.0623 -2.0004 H 0 0 0 0 0 0 3.8912 4.9718 0.3085 H 0 0 0 0 0 0 0.5250 2.4493 1.2624 H 0 0 0 0 0 0 1.4630 5.1619 2.3965 H 0 0 0 0 0 0 1.8628 3.5760 3.0700 H 0 0 0 0 0 0 3.1521 4.7039 2.6508 H 0 0 0 0 0 0 1.8297 0.4352 1.3356 H 0 0 0 0 0 0 0.9541 -1.0146 1.6716 H 0 0 0 0 0 0 3.1025 -2.2619 1.8249 H 0 0 0 0 0 0 3.1883 -0.8290 2.7995 H 0 0 0 0 0 0 5.2541 -1.1184 1.4601 H 0 0 0 0 0 0 4.4356 0.3615 1.0104 H 0 0 0 0 0 0 4.2878 -2.3039 -0.4720 H 0 0 0 0 0 0 5.1560 -0.8995 -1.0065 H 0 0 0 0 0 0 2.9413 -1.0675 -2.1748 H 0 0 0 0 0 0 3.2002 0.3932 -1.2901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC03663091 > 54.4853 > 8.19074e-05 > 1 > ZINC03663091-721 $$$$ ZINC03689420 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.2469 -2.0038 -1.5435 C 0 0 0 0 0 0 0.9251 -0.7874 -0.9398 C 0 0 0 0 0 0 1.9548 -0.9673 0.0070 C 0 0 0 0 0 0 2.5992 0.1451 0.5803 C 0 0 0 0 0 0 2.2203 1.4549 0.2166 C 0 0 0 0 0 0 1.1947 1.6329 -0.7381 C 0 0 0 0 0 0 0.5435 0.5222 -1.3165 C 0 0 0 0 0 0 -0.5564 0.7541 -2.3369 C 0 0 0 0 0 0 2.8639 2.5806 0.7922 N 0 0 0 0 0 0 3.4953 2.7327 2.0092 C 0 0 0 0 0 0 3.9384 3.9764 2.1535 C 0 0 0 0 0 0 3.5840 4.6277 0.9439 C 0 0 0 0 0 0 2.9319 3.7808 0.1381 N 0 0 0 0 0 0 3.8319 6.0460 0.5133 C 0 0 0 0 0 0 5.3147 6.3257 0.3170 C 0 0 0 0 0 0 5.9360 5.8867 -0.8727 C 0 0 0 0 0 0 7.3072 6.1190 -1.0915 C 0 0 0 0 0 0 8.0688 6.7929 -0.1188 C 0 0 0 0 0 0 7.4570 7.2299 1.0715 C 0 0 0 0 0 0 6.0853 6.9991 1.2961 C 0 0 0 0 0 0 5.3897 7.5516 2.7790 Cl 0 0 0 0 0 0 4.5757 4.1753 3.4819 C 0 0 0 0 0 0 4.3199 2.7679 4.1274 C 0 0 0 0 0 0 3.6934 1.9201 3.1000 N 0 0 0 0 0 0 0.3845 -2.0195 -2.6248 H 0 0 0 0 0 0 0.6574 -2.9302 -1.1410 H 0 0 0 0 0 0 -0.8217 -1.9909 -1.3289 H 0 0 0 0 0 0 2.2618 -1.9615 0.2971 H 0 0 0 0 0 0 3.3964 -0.0154 1.2902 H 0 0 0 0 0 0 0.9073 2.6348 -1.0225 H 0 0 0 0 0 0 -1.4965 0.3256 -1.9894 H 0 0 0 0 0 0 -0.7185 1.8180 -2.5122 H 0 0 0 0 0 0 -0.2952 0.2952 -3.2905 H 0 0 0 0 0 0 3.3182 6.2486 -0.4271 H 0 0 0 0 0 0 3.3918 6.7362 1.2312 H 0 0 0 0 0 0 5.3577 5.3590 -1.6186 H 0 0 0 0 0 0 7.7740 5.7763 -2.0041 H 0 0 0 0 0 0 9.1214 6.9715 -0.2834 H 0 0 0 0 0 0 8.0421 7.7443 1.8196 H 0 0 0 0 0 0 5.6421 4.3871 3.3971 H 0 0 0 0 0 0 4.1104 4.9748 4.0589 H 0 0 0 0 0 0 3.6498 2.8535 4.9840 H 0 0 0 0 0 0 5.2512 2.3198 4.4766 H 0 0 0 0 0 0 3.1408 1.1083 3.3336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03689420 > 45.2115 > 0.0001444 > 1 > ZINC03689420-722 $$$$ ZINC03689896 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.0795 4.0609 -3.1761 C 0 0 0 0 0 0 -4.8431 4.7534 -3.7517 C 0 0 0 0 0 0 -3.8361 4.7512 -2.7517 O 0 0 0 0 0 0 -2.6046 5.3080 -3.0358 C 0 0 0 0 0 0 -2.2993 5.9020 -4.2885 C 0 0 0 0 0 0 -1.0403 6.4857 -4.5241 C 0 0 0 0 0 0 -0.0660 6.4914 -3.5117 C 0 0 0 0 0 0 -0.3526 5.9052 -2.2662 C 0 0 0 0 0 0 -1.6087 5.3056 -2.0223 C 0 0 0 0 0 0 -1.8393 4.7206 -0.7502 N 0 0 0 0 0 0 -2.4543 3.5394 -0.3967 C 0 0 0 0 0 0 -2.4551 3.3914 0.9233 C 0 0 0 0 0 0 -1.7494 4.5213 1.4173 C 0 0 0 0 0 0 -1.3731 5.3040 0.3965 N 0 0 0 0 0 0 -1.4241 4.9031 2.7859 C 0 0 0 0 0 0 -0.7590 6.0165 3.2291 C 0 0 0 0 0 0 -0.6227 6.0570 4.6482 C 0 0 0 0 0 0 -1.1856 4.9734 5.2736 C 0 0 0 0 0 0 -1.8979 3.8777 4.1159 S 0 0 0 0 0 0 -1.2339 4.6811 6.7351 C 0 0 0 0 0 0 -3.1873 2.1610 1.3227 C 0 0 0 0 0 0 -3.7095 1.6830 -0.0777 C 0 0 0 0 0 0 -3.0963 2.5479 -1.0980 N 0 0 0 0 0 0 -6.8900 4.0389 -3.9045 H 0 0 0 0 0 0 -5.8550 3.0326 -2.8919 H 0 0 0 0 0 0 -6.4392 4.5822 -2.2887 H 0 0 0 0 0 0 -5.0935 5.7758 -4.0392 H 0 0 0 0 0 0 -4.5033 4.2175 -4.6394 H 0 0 0 0 0 0 -3.0191 5.9309 -5.0912 H 0 0 0 0 0 0 -0.8245 6.9358 -5.4823 H 0 0 0 0 0 0 0.8996 6.9436 -3.6868 H 0 0 0 0 0 0 0.3973 5.9089 -1.4883 H 0 0 0 0 0 0 -0.3738 6.7901 2.5808 H 0 0 0 0 0 0 -0.1221 6.8714 5.1515 H 0 0 0 0 0 0 -2.2654 4.6093 7.0805 H 0 0 0 0 0 0 -0.7372 3.7362 6.9564 H 0 0 0 0 0 0 -0.7399 5.4637 7.3113 H 0 0 0 0 0 0 -4.0061 2.3592 2.0147 H 0 0 0 0 0 0 -2.5246 1.4216 1.7729 H 0 0 0 0 0 0 -4.7944 1.7819 -0.1355 H 0 0 0 0 0 0 -3.4607 0.6364 -0.2580 H 0 0 0 0 0 0 -3.6091 2.8464 -1.9180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03689896 > 49.1186 > 8.57562e-05 > 1 > ZINC03689896-723 $$$$ ZINC03689902 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.0586 3.6090 -3.1730 C 0 0 0 0 0 0 -4.9036 4.4162 -3.7677 C 0 0 0 0 0 0 -3.9001 4.5411 -2.7719 O 0 0 0 0 0 0 -2.7350 5.2193 -3.0722 C 0 0 0 0 0 0 -2.4965 5.8159 -4.3380 C 0 0 0 0 0 0 -1.3069 6.5247 -4.5905 C 0 0 0 0 0 0 -0.3370 6.6549 -3.5823 C 0 0 0 0 0 0 -0.5579 6.0679 -2.3238 C 0 0 0 0 0 0 -1.7427 5.3437 -2.0627 C 0 0 0 0 0 0 -1.9077 4.7644 -0.7778 N 0 0 0 0 0 0 -2.3939 3.5327 -0.3972 C 0 0 0 0 0 0 -2.3761 3.4132 0.9255 C 0 0 0 0 0 0 -1.7924 4.6212 1.3933 C 0 0 0 0 0 0 -1.5032 5.4176 0.3545 N 0 0 0 0 0 0 -1.5063 5.0630 2.7533 C 0 0 0 0 0 0 -0.9617 6.2498 3.1709 C 0 0 0 0 0 0 -0.8222 6.3449 4.5900 C 0 0 0 0 0 0 -1.2685 5.2150 5.2283 C 0 0 0 0 0 0 -1.8651 4.0218 4.1051 S 0 0 0 0 0 0 -0.2561 7.5339 5.3015 C 0 0 0 0 0 0 -2.9738 2.1213 1.3534 C 0 0 0 0 0 0 -3.4461 1.5618 -0.0345 C 0 0 0 0 0 0 -2.9295 2.4646 -1.0753 N 0 0 0 0 0 0 -5.7261 2.6164 -2.8688 H 0 0 0 0 0 0 -6.4697 4.1077 -2.2949 H 0 0 0 0 0 0 -6.8637 3.4865 -3.8974 H 0 0 0 0 0 0 -5.2612 5.4002 -4.0749 H 0 0 0 0 0 0 -4.5107 3.9010 -4.6456 H 0 0 0 0 0 0 -3.2166 5.7515 -5.1384 H 0 0 0 0 0 0 -1.1416 6.9749 -5.5587 H 0 0 0 0 0 0 0.5748 7.2031 -3.7703 H 0 0 0 0 0 0 0.1886 6.1673 -1.5489 H 0 0 0 0 0 0 -0.6647 7.0414 2.4980 H 0 0 0 0 0 0 -1.2859 5.0047 6.2880 H 0 0 0 0 0 0 -0.9607 7.9281 6.0341 H 0 0 0 0 0 0 0.6634 7.2770 5.8278 H 0 0 0 0 0 0 -0.0211 8.3414 4.6074 H 0 0 0 0 0 0 -3.8070 2.2467 2.0450 H 0 0 0 0 0 0 -2.2356 1.4654 1.8156 H 0 0 0 0 0 0 -4.5355 1.5454 -0.0894 H 0 0 0 0 0 0 -3.0894 0.5435 -0.1943 H 0 0 0 0 0 0 -3.4738 2.6922 -1.8977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03689902 > 51.2179 > 0.000101942 > 1 > ZINC03689902-724 $$$$ ZINC03689904 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 5.8412 -5.8864 3.3831 C 0 0 0 0 0 0 6.4468 -5.0990 2.3116 N 0 0 0 0 0 0 7.7006 -5.6454 1.7981 C 0 0 0 0 0 0 5.8892 -3.9552 1.8336 C 0 0 0 0 0 0 4.5468 -3.6201 2.1280 C 0 0 0 0 0 0 3.9703 -2.4347 1.6316 C 0 0 0 0 0 0 4.7176 -1.5473 0.8264 C 0 0 0 0 0 0 6.0571 -1.8776 0.5319 C 0 0 0 0 0 0 6.6344 -3.0635 1.0270 C 0 0 0 0 0 0 4.1190 -0.3081 0.3045 C 0 0 0 0 0 0 4.6674 0.6735 -0.5680 C 0 0 0 0 0 0 3.7011 1.5725 -0.7231 C 0 0 0 0 0 0 2.5812 1.2106 -0.0078 N 0 0 0 0 0 0 2.8618 0.0342 0.6255 N 0 0 0 0 0 0 1.3159 1.8381 0.1216 C 0 0 0 0 0 0 0.1699 1.0684 0.4283 C 0 0 0 0 0 0 -1.0901 1.6856 0.5586 C 0 0 0 0 0 0 -1.2135 3.0767 0.3884 C 0 0 0 0 0 0 -0.0773 3.8516 0.0908 C 0 0 0 0 0 0 1.1835 3.2359 -0.0408 C 0 0 0 0 0 0 -2.4232 3.6699 0.5132 F 0 0 0 0 0 0 3.9990 2.6045 -1.5814 N 0 0 0 0 0 0 5.3424 2.3193 -2.1079 C 0 0 0 0 0 0 5.8631 1.0295 -1.3817 C 0 0 0 0 0 0 5.0006 -6.4670 3.0011 H 0 0 0 0 0 0 6.5517 -6.5798 3.8346 H 0 0 0 0 0 0 5.4778 -5.2385 4.1820 H 0 0 0 0 0 0 8.5497 -5.0835 2.1889 H 0 0 0 0 0 0 7.8345 -6.6923 2.0732 H 0 0 0 0 0 0 7.7267 -5.5975 0.7086 H 0 0 0 0 0 0 3.9307 -4.2689 2.7307 H 0 0 0 0 0 0 2.9418 -2.2096 1.8733 H 0 0 0 0 0 0 6.6590 -1.2206 -0.0749 H 0 0 0 0 0 0 7.6654 -3.2670 0.7830 H 0 0 0 0 0 0 0.2560 -0.0004 0.5622 H 0 0 0 0 0 0 -1.9631 1.0942 0.7908 H 0 0 0 0 0 0 -0.1768 4.9200 -0.0307 H 0 0 0 0 0 0 2.0481 3.8470 -0.2515 H 0 0 0 0 0 0 3.3415 3.1928 -2.0726 H 0 0 0 0 0 0 6.0078 3.1660 -1.9327 H 0 0 0 0 0 0 5.2843 2.1590 -3.1855 H 0 0 0 0 0 0 6.7324 1.2489 -0.7611 H 0 0 0 0 0 0 6.1345 0.2508 -2.0949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 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 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 24 1 0 0 0 11 12 2 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 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03689904 > 45.0382 > 6.33392e-05 > 1 > ZINC03689904-725 $$$$ ZINC03689909 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.6247 -2.0332 4.5481 C 0 0 0 0 0 0 2.4989 -0.9967 3.5856 O 0 0 0 0 0 0 1.3891 -0.1821 3.6476 C 0 0 0 0 0 0 0.3775 -0.2893 4.6304 C 0 0 0 0 0 0 -0.7194 0.5910 4.6118 C 0 0 0 0 0 0 -0.8328 1.5834 3.6175 C 0 0 0 0 0 0 0.1764 1.7126 2.6317 C 0 0 0 0 0 0 1.2777 0.8187 2.6625 C 0 0 0 0 0 0 0.0505 2.7234 1.6995 O 0 0 0 0 0 0 0.9723 2.7708 0.6213 C 0 0 0 0 0 0 -2.0004 2.4666 3.6543 C 0 0 0 0 0 0 -2.4613 3.2863 4.7179 C 0 0 0 0 0 0 -3.5532 3.8749 4.2442 C 0 0 0 0 0 0 -3.8045 3.4637 2.9524 N 0 0 0 0 0 0 -2.8315 2.5691 2.6079 N 0 0 0 0 0 0 -4.8305 3.8257 2.0429 C 0 0 0 0 0 0 -6.0830 4.2834 2.5114 C 0 0 0 0 0 0 -7.0967 4.6402 1.5996 C 0 0 0 0 0 0 -6.8678 4.5397 0.2148 C 0 0 0 0 0 0 -5.6263 4.0789 -0.2604 C 0 0 0 0 0 0 -4.6120 3.7209 0.6497 C 0 0 0 0 0 0 -7.8423 4.8839 -0.6585 F 0 0 0 0 0 0 -4.1384 4.7805 5.0980 N 0 0 0 0 0 0 -3.2645 4.8387 6.2815 C 0 0 0 0 0 0 -2.1390 3.7615 6.0889 C 0 0 0 0 0 0 2.6904 -1.6315 5.5601 H 0 0 0 0 0 0 1.7913 -2.7347 4.4900 H 0 0 0 0 0 0 3.5400 -2.5930 4.3562 H 0 0 0 0 0 0 0.4171 -1.0372 5.4071 H 0 0 0 0 0 0 -1.4911 0.4997 5.3619 H 0 0 0 0 0 0 2.0704 0.8819 1.9339 H 0 0 0 0 0 0 0.9711 1.8397 0.0529 H 0 0 0 0 0 0 1.9835 2.9821 0.9711 H 0 0 0 0 0 0 0.6857 3.5721 -0.0596 H 0 0 0 0 0 0 -6.2804 4.3497 3.5706 H 0 0 0 0 0 0 -8.0541 4.9872 1.9585 H 0 0 0 0 0 0 -5.4546 3.9990 -1.3234 H 0 0 0 0 0 0 -3.6612 3.3664 0.2773 H 0 0 0 0 0 0 -4.7023 5.5679 4.8122 H 0 0 0 0 0 0 -2.8314 5.8369 6.3621 H 0 0 0 0 0 0 -3.8385 4.6513 7.1901 H 0 0 0 0 0 0 -1.1432 4.2001 6.1591 H 0 0 0 0 0 0 -2.2188 2.9649 6.8288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 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 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03689909 > 61.4107 > 8.27952e-05 > 1 > ZINC03689909-726 $$$$ ZINC03689924 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.3608 1.7739 -1.2965 C 0 0 0 0 0 0 2.0800 1.1662 -1.2210 O 0 0 0 0 0 0 1.0653 1.8513 -0.5873 C 0 0 0 0 0 0 -0.1865 1.2106 -0.5250 C 0 0 0 0 0 0 -1.2948 1.8229 0.1000 C 0 0 0 0 0 0 -1.1287 3.1021 0.6698 C 0 0 0 0 0 0 0.1096 3.7691 0.6244 C 0 0 0 0 0 0 1.2083 3.1367 -0.0085 C 0 0 0 0 0 0 0.1605 5.0150 1.2121 O 0 0 0 0 0 0 1.3940 5.7182 1.1951 C 0 0 0 0 0 0 -2.5994 1.1480 0.1577 C 0 0 0 0 0 0 -3.8511 1.6215 0.6419 C 0 0 0 0 0 0 -4.6975 0.6158 0.4464 C 0 0 0 0 0 0 -4.0542 -0.4543 -0.1350 N 0 0 0 0 0 0 -2.7466 -0.1020 -0.3072 N 0 0 0 0 0 0 -4.5382 -1.7248 -0.5393 C 0 0 0 0 0 0 -5.6689 -2.2988 0.0851 C 0 0 0 0 0 0 -6.1423 -3.5622 -0.3220 C 0 0 0 0 0 0 -5.4884 -4.2625 -1.3525 C 0 0 0 0 0 0 -4.3579 -3.7022 -1.9749 C 0 0 0 0 0 0 -3.8826 -2.4394 -1.5686 C 0 0 0 0 0 0 -5.9455 -5.4749 -1.7423 F 0 0 0 0 0 0 -6.0006 0.8748 0.8005 N 0 0 0 0 0 0 -6.0278 2.2753 1.2493 C 0 0 0 0 0 0 -4.5506 2.8033 1.2187 C 0 0 0 0 0 0 3.3253 2.7107 -1.8541 H 0 0 0 0 0 0 3.7741 1.9574 -0.3038 H 0 0 0 0 0 0 4.0449 1.1056 -1.8193 H 0 0 0 0 0 0 -0.2918 0.2304 -0.9674 H 0 0 0 0 0 0 -1.9580 3.5904 1.1563 H 0 0 0 0 0 0 2.1609 3.6371 -0.0503 H 0 0 0 0 0 0 2.1740 5.1679 1.7231 H 0 0 0 0 0 0 1.7218 5.9236 0.1751 H 0 0 0 0 0 0 1.2686 6.6762 1.6994 H 0 0 0 0 0 0 -6.1711 -1.7830 0.8895 H 0 0 0 0 0 0 -7.0046 -4.0009 0.1577 H 0 0 0 0 0 0 -3.8556 -4.2437 -2.7625 H 0 0 0 0 0 0 -3.0125 -2.0175 -2.0510 H 0 0 0 0 0 0 -6.8242 0.4054 0.4526 H 0 0 0 0 0 0 -6.4507 2.3461 2.2525 H 0 0 0 0 0 0 -6.6604 2.8596 0.5794 H 0 0 0 0 0 0 -4.1954 3.0423 2.2215 H 0 0 0 0 0 0 -4.4560 3.6941 0.5970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 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 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03689924 > 44.3996 > 7.0349e-05 > 1 > ZINC03689924-727 $$$$ ZINC03694322 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.3001 0.2992 -1.3571 C 0 0 0 0 0 0 1.2296 -0.5226 -0.7096 C 0 0 0 0 0 0 1.4296 -1.3301 0.4521 C 0 0 0 0 0 0 0.3028 -1.9963 0.8629 C 0 0 0 0 0 0 -1.0512 -1.6272 -0.1750 S 0 0 0 0 0 0 -0.0631 -0.5861 -1.1641 C 0 0 0 0 0 0 0.1569 -2.8917 2.0111 C 0 0 0 0 0 0 -0.8049 -3.9162 2.2845 C 0 0 0 0 0 0 -0.4445 -4.3709 3.5230 C 0 0 0 0 0 0 0.6947 -3.6917 3.9241 N 0 0 0 0 0 0 1.0630 -2.8027 2.9762 N 0 0 0 0 0 0 1.4953 -3.8424 5.0879 C 0 0 0 0 0 0 2.8926 -3.9696 4.9222 C 0 0 0 0 0 0 3.7372 -4.1259 6.0355 C 0 0 0 0 0 0 3.1869 -4.1514 7.3281 C 0 0 0 0 0 0 1.7974 -4.0138 7.5063 C 0 0 0 0 0 0 0.9330 -3.8516 6.3923 C 0 0 0 0 0 0 -0.4322 -3.6955 6.5219 O 0 0 0 0 0 0 -0.9823 -3.5453 7.8224 C 0 0 0 0 0 0 -1.0314 -5.3597 4.3061 N 0 0 0 0 0 0 -2.4770 -5.4701 4.2176 C 0 0 0 0 0 0 -2.9413 -6.2609 2.9820 C 0 0 0 0 0 0 -2.2306 -5.9159 1.6554 C 0 0 0 0 0 0 -1.9438 -4.4197 1.4255 C 0 0 0 0 0 0 3.2220 0.2860 -0.7750 H 0 0 0 0 0 0 2.5361 -0.0759 -2.3531 H 0 0 0 0 0 0 1.9928 1.3404 -1.4572 H 0 0 0 0 0 0 2.3829 -1.4028 0.9556 H 0 0 0 0 0 0 -0.5023 -0.0843 -2.0141 H 0 0 0 0 0 0 3.3144 -3.9484 3.9276 H 0 0 0 0 0 0 4.8039 -4.2248 5.8949 H 0 0 0 0 0 0 3.8324 -4.2716 8.1863 H 0 0 0 0 0 0 1.4202 -4.0336 8.5167 H 0 0 0 0 0 0 -2.0532 -3.3603 7.7384 H 0 0 0 0 0 0 -0.8511 -4.4497 8.4177 H 0 0 0 0 0 0 -0.5421 -2.6966 8.3478 H 0 0 0 0 0 0 -0.6602 -5.2988 5.2470 H 0 0 0 0 0 0 -2.9067 -4.4665 4.1970 H 0 0 0 0 0 0 -2.8563 -5.9421 5.1247 H 0 0 0 0 0 0 -4.0146 -6.1077 2.8650 H 0 0 0 0 0 0 -2.8150 -7.3276 3.1708 H 0 0 0 0 0 0 -2.8449 -6.2916 0.8367 H 0 0 0 0 0 0 -1.2917 -6.4683 1.5923 H 0 0 0 0 0 0 -2.8489 -3.8350 1.5897 H 0 0 0 0 0 0 -1.6961 -4.3012 0.3716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 29 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 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 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03694322 > 27.1718 > 8.89253e-05 > 1 > ZINC03694322-728 $$$$ ZINC03695019 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.9031 8.6728 -3.5520 C 0 0 0 0 0 0 -3.0072 7.6209 -2.9762 C 0 0 0 0 0 0 -3.4314 6.6315 -2.0365 C 0 0 0 0 0 0 -2.4342 5.7711 -1.6522 C 0 0 0 0 0 0 -0.9281 6.1734 -2.4374 S 0 0 0 0 0 0 -1.6776 7.4965 -3.2896 C 0 0 0 0 0 0 -2.5238 4.6580 -0.7067 C 0 0 0 0 0 0 -1.6991 3.4987 -0.5417 C 0 0 0 0 0 0 -2.2600 2.8584 0.5280 C 0 0 0 0 0 0 -3.3952 3.5545 0.9057 N 0 0 0 0 0 0 -3.5351 4.6643 0.1530 N 0 0 0 0 0 0 -4.3357 3.2757 1.9278 C 0 0 0 0 0 0 -4.8439 1.9708 2.1019 C 0 0 0 0 0 0 -5.7791 1.6993 3.1201 C 0 0 0 0 0 0 -6.2253 2.7349 3.9787 C 0 0 0 0 0 0 -5.7217 4.0374 3.7910 C 0 0 0 0 0 0 -4.7883 4.3105 2.7725 C 0 0 0 0 0 0 -7.1340 2.5596 4.9988 O 0 0 0 0 0 0 -7.6808 1.2638 5.1944 C 0 0 0 0 0 0 -1.8419 1.7092 1.1946 N 0 0 0 0 0 0 -0.4086 1.4743 1.2462 C 0 0 0 0 0 0 0.1470 0.8715 -0.0563 C 0 0 0 0 0 0 -0.3513 1.5181 -1.3671 C 0 0 0 0 0 0 -0.4943 3.0521 -1.3395 C 0 0 0 0 0 0 -3.5272 9.6730 -3.3354 H 0 0 0 0 0 0 -3.9824 8.5736 -4.6347 H 0 0 0 0 0 0 -4.9117 8.6076 -3.1429 H 0 0 0 0 0 0 -4.4452 6.5738 -1.6672 H 0 0 0 0 0 0 -1.0867 8.0998 -3.9636 H 0 0 0 0 0 0 -4.5281 1.1754 1.4422 H 0 0 0 0 0 0 -6.1435 0.6884 3.2170 H 0 0 0 0 0 0 -6.0592 4.8368 4.4341 H 0 0 0 0 0 0 -4.4160 5.3158 2.6370 H 0 0 0 0 0 0 -8.2264 0.9242 4.3130 H 0 0 0 0 0 0 -6.9059 0.5376 5.4433 H 0 0 0 0 0 0 -8.3844 1.2925 6.0263 H 0 0 0 0 0 0 -2.3604 1.4989 2.0357 H 0 0 0 0 0 0 -0.1816 0.8154 2.0854 H 0 0 0 0 0 0 0.0961 2.4189 1.4587 H 0 0 0 0 0 0 -0.0870 -0.1933 -0.0883 H 0 0 0 0 0 0 1.2353 0.9316 -0.0189 H 0 0 0 0 0 0 0.3390 1.2387 -2.1636 H 0 0 0 0 0 0 -1.3106 1.0797 -1.6470 H 0 0 0 0 0 0 0.4206 3.5072 -0.9601 H 0 0 0 0 0 0 -0.5886 3.3832 -2.3729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 29 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 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 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03695019 > 20.868 > 9.37965e-05 > 1 > ZINC03695019-729 $$$$ ZINC03695335 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 7.7558 1.4251 2.9203 C 0 0 0 0 0 0 6.5907 1.8401 2.0461 C 0 0 0 0 0 0 6.6213 3.0713 1.3606 C 0 0 0 0 0 0 5.5377 3.4512 0.5460 C 0 0 0 0 0 0 4.4185 2.6054 0.4188 C 0 0 0 0 0 0 4.3725 1.3734 1.1089 C 0 0 0 0 0 0 5.4680 0.9957 1.9183 C 0 0 0 0 0 0 3.2479 0.5176 0.9892 N 0 0 0 0 0 0 1.9286 0.7947 0.7008 C 0 0 0 0 0 0 1.2022 -0.3169 0.7207 C 0 0 0 0 0 0 2.1265 -1.3493 1.0304 C 0 0 0 0 0 0 3.3540 -0.8324 1.1742 N 0 0 0 0 0 0 1.8835 -2.7872 1.1594 C 0 0 0 0 0 0 1.2171 -3.4375 0.1003 C 0 0 0 0 0 0 0.9542 -4.8161 0.1598 C 0 0 0 0 0 0 1.3531 -5.5555 1.2858 C 0 0 0 0 0 0 2.0090 -4.9147 2.3538 C 0 0 0 0 0 0 2.2792 -3.5225 2.3068 C 0 0 0 0 0 0 2.8872 -2.8407 3.3408 O 0 0 0 0 0 0 3.4448 -3.5851 4.4128 C 0 0 0 0 0 0 0.1414 -5.5979 -1.1447 Cl 0 0 0 0 0 0 -0.2345 -0.0323 0.4650 C 0 0 0 0 0 0 -0.1973 1.5349 0.3829 C 0 0 0 0 0 0 1.2129 1.9469 0.4740 N 0 0 0 0 0 0 7.5988 1.7669 3.9435 H 0 0 0 0 0 0 7.8636 0.3400 2.9332 H 0 0 0 0 0 0 8.6903 1.8508 2.5538 H 0 0 0 0 0 0 7.4763 3.7258 1.4524 H 0 0 0 0 0 0 5.5668 4.3906 0.0137 H 0 0 0 0 0 0 3.6031 2.9030 -0.2229 H 0 0 0 0 0 0 5.4401 0.0520 2.4448 H 0 0 0 0 0 0 0.9146 -2.8737 -0.7696 H 0 0 0 0 0 0 1.1503 -6.6153 1.3319 H 0 0 0 0 0 0 2.2873 -5.5158 3.2051 H 0 0 0 0 0 0 2.6713 -4.0947 4.9884 H 0 0 0 0 0 0 4.1739 -4.3144 4.0569 H 0 0 0 0 0 0 3.9631 -2.9049 5.0886 H 0 0 0 0 0 0 -0.8830 -0.3795 1.2697 H 0 0 0 0 0 0 -0.5796 -0.4716 -0.4713 H 0 0 0 0 0 0 -0.6411 1.8922 -0.5475 H 0 0 0 0 0 0 -0.7563 1.9767 1.2091 H 0 0 0 0 0 0 1.4848 2.8710 0.7773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 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 21 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03695335 > 54.5154 > 7.91014e-05 > 1 > ZINC03695335-730 $$$$ ZINC03695451 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.6630 0.9428 -1.6926 C 0 0 0 0 0 0 0.2723 1.9397 -0.6212 C 0 0 0 0 0 0 0.9975 2.0055 0.5838 C 0 0 0 0 0 0 0.6318 2.9326 1.5773 C 0 0 0 0 0 0 -0.4617 3.8035 1.3815 C 0 0 0 0 0 0 -1.1930 3.7435 0.1646 C 0 0 0 0 0 0 -0.8200 2.8065 -0.8239 C 0 0 0 0 0 0 -2.3001 4.5877 -0.1002 N 0 0 0 0 0 0 -3.5527 4.2714 -0.5719 C 0 0 0 0 0 0 -4.3032 5.3608 -0.6781 C 0 0 0 0 0 0 -3.4500 6.4251 -0.2818 C 0 0 0 0 0 0 -2.2523 5.9416 0.0769 N 0 0 0 0 0 0 -3.7558 7.8521 -0.1745 C 0 0 0 0 0 0 -4.8707 8.2299 0.6018 C 0 0 0 0 0 0 -5.2137 9.5842 0.7481 C 0 0 0 0 0 0 -4.4438 10.5728 0.1123 C 0 0 0 0 0 0 -3.3350 10.2060 -0.6736 C 0 0 0 0 0 0 -2.9788 8.8415 -0.8298 C 0 0 0 0 0 0 -1.9239 8.4258 -1.6153 O 0 0 0 0 0 0 -1.0188 9.4004 -2.1106 C 0 0 0 0 0 0 -6.5775 10.0316 1.7039 Cl 0 0 0 0 0 0 -5.6773 5.0271 -1.1414 C 0 0 0 0 0 0 -5.5704 3.4624 -1.2385 C 0 0 0 0 0 0 -4.1865 3.0973 -0.8970 N 0 0 0 0 0 0 -0.8308 4.7710 2.4938 C 0 0 0 0 0 0 0.1384 -0.0003 -1.5384 H 0 0 0 0 0 0 0.4112 1.3187 -2.6848 H 0 0 0 0 0 0 1.7356 0.7480 -1.6703 H 0 0 0 0 0 0 1.8371 1.3464 0.7526 H 0 0 0 0 0 0 1.1974 2.9700 2.4968 H 0 0 0 0 0 0 -1.3760 2.7636 -1.7495 H 0 0 0 0 0 0 -5.4606 7.4729 1.0969 H 0 0 0 0 0 0 -4.7082 11.6140 0.2239 H 0 0 0 0 0 0 -2.7774 10.9937 -1.1556 H 0 0 0 0 0 0 -0.5941 9.9991 -1.3036 H 0 0 0 0 0 0 -0.1944 8.8980 -2.6163 H 0 0 0 0 0 0 -1.4993 10.0569 -2.8368 H 0 0 0 0 0 0 -6.4460 5.3344 -0.4320 H 0 0 0 0 0 0 -5.9041 5.4722 -2.1105 H 0 0 0 0 0 0 -5.8164 3.1135 -2.2424 H 0 0 0 0 0 0 -6.2585 2.9826 -0.5409 H 0 0 0 0 0 0 -3.8919 2.1498 -0.7078 H 0 0 0 0 0 0 -0.5255 5.7830 2.2264 H 0 0 0 0 0 0 -1.9076 4.7714 2.6642 H 0 0 0 0 0 0 -0.3448 4.5066 3.4327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 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 21 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03695451 > 57.3766 > 9.73226e-05 > 1 > ZINC03695451-731 $$$$ ZINC03697059 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 7.4788 1.3465 -0.5473 C 0 0 0 0 0 0 6.0715 0.8770 -0.6988 C 0 0 0 0 0 0 5.6175 -0.2224 -1.3811 C 0 0 0 0 0 0 4.2010 -0.3741 -1.3162 C 0 0 0 0 0 0 3.5828 0.6124 -0.5910 C 0 0 0 0 0 0 4.7517 1.7453 0.0424 S 0 0 0 0 0 0 2.1547 0.7628 -0.3130 C 0 0 0 0 0 0 1.3892 1.9114 0.0723 C 0 0 0 0 0 0 0.1233 1.4175 0.2143 C 0 0 0 0 0 0 0.1464 0.0742 -0.1059 N 0 0 0 0 0 0 1.3876 -0.3127 -0.4532 N 0 0 0 0 0 0 -0.9077 -0.8680 -0.1202 C 0 0 0 0 0 0 -1.3380 -1.3687 -1.3677 C 0 0 0 0 0 0 -2.3873 -2.3048 -1.4368 C 0 0 0 0 0 0 -3.0086 -2.7512 -0.2555 C 0 0 0 0 0 0 -2.5753 -2.2664 0.9942 C 0 0 0 0 0 0 -1.5231 -1.3282 1.0736 C 0 0 0 0 0 0 -1.0952 -0.8717 2.3908 C 0 0 0 0 0 0 -0.7619 -0.5082 3.4375 N 0 0 0 0 0 0 -1.0503 2.0649 0.5889 N 0 0 0 0 0 0 -0.9134 3.1258 1.5725 C 0 0 0 0 0 0 -0.4344 4.4531 0.9574 C 0 0 0 0 0 0 0.7097 4.3498 -0.0753 C 0 0 0 0 0 0 1.8285 3.3459 0.2651 C 0 0 0 0 0 0 7.5924 2.3586 -0.9362 H 0 0 0 0 0 0 7.7721 1.3536 0.5027 H 0 0 0 0 0 0 8.1716 0.6994 -1.0857 H 0 0 0 0 0 0 6.2436 -0.9201 -1.9180 H 0 0 0 0 0 0 3.6797 -1.1908 -1.7940 H 0 0 0 0 0 0 -0.8547 -1.0293 -2.2730 H 0 0 0 0 0 0 -2.7113 -2.6821 -2.3963 H 0 0 0 0 0 0 -3.8121 -3.4725 -0.3072 H 0 0 0 0 0 0 -3.0502 -2.6240 1.8973 H 0 0 0 0 0 0 -1.9091 1.5357 0.6108 H 0 0 0 0 0 0 -0.2094 2.8021 2.3422 H 0 0 0 0 0 0 -1.8669 3.2740 2.0811 H 0 0 0 0 0 0 -0.1251 5.1105 1.7710 H 0 0 0 0 0 0 -1.2792 4.9530 0.4822 H 0 0 0 0 0 0 1.1465 5.3421 -0.1919 H 0 0 0 0 0 0 0.2955 4.0982 -1.0529 H 0 0 0 0 0 0 2.1856 3.5145 1.2812 H 0 0 0 0 0 0 2.6689 3.5705 -0.3901 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 11 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 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 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03697059 > 21.6205 > 8.83431e-05 > 1 > ZINC03697059-732 $$$$ ZINC03697065 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.6465 0.9575 -0.5008 C 0 0 0 0 0 0 0.7008 -0.1251 -0.0832 C 0 0 0 0 0 0 0.9442 -1.0334 0.9926 C 0 0 0 0 0 0 -0.0656 -1.9414 1.1884 C 0 0 0 0 0 0 -1.3622 -1.6854 0.0482 S 0 0 0 0 0 0 -0.5068 -0.3585 -0.6905 C 0 0 0 0 0 0 -0.1424 -2.9958 2.2000 C 0 0 0 0 0 0 -0.9183 -4.2001 2.2428 C 0 0 0 0 0 0 -0.5849 -4.7514 3.4475 C 0 0 0 0 0 0 0.3544 -3.9370 4.0490 N 0 0 0 0 0 0 0.6396 -2.8791 3.2678 N 0 0 0 0 0 0 1.0104 -4.0822 5.2931 C 0 0 0 0 0 0 2.3927 -4.3671 5.2889 C 0 0 0 0 0 0 3.0918 -4.5262 6.5005 C 0 0 0 0 0 0 2.4119 -4.3942 7.7257 C 0 0 0 0 0 0 1.0351 -4.0962 7.7380 C 0 0 0 0 0 0 0.3257 -3.9339 6.5280 C 0 0 0 0 0 0 -1.0935 -3.6049 6.5919 C 0 0 0 0 0 0 -2.2206 -3.3489 6.6470 N 0 0 0 0 0 0 -1.0342 -5.9243 4.0471 N 0 0 0 0 0 0 -2.4233 -6.2774 3.8069 C 0 0 0 0 0 0 -2.6414 -6.9498 2.4395 C 0 0 0 0 0 0 -1.8986 -6.3142 1.2435 C 0 0 0 0 0 0 -1.8703 -4.7735 1.2169 C 0 0 0 0 0 0 2.5275 0.9892 0.1409 H 0 0 0 0 0 0 1.9919 0.8063 -1.5237 H 0 0 0 0 0 0 1.1711 1.9373 -0.4509 H 0 0 0 0 0 0 1.8422 -0.9998 1.5926 H 0 0 0 0 0 0 -0.9542 0.1672 -1.5217 H 0 0 0 0 0 0 2.9139 -4.4611 4.3465 H 0 0 0 0 0 0 4.1500 -4.7454 6.4879 H 0 0 0 0 0 0 2.9484 -4.5128 8.6566 H 0 0 0 0 0 0 0.5234 -3.9846 8.6839 H 0 0 0 0 0 0 -0.6479 -6.1891 4.9407 H 0 0 0 0 0 0 -3.0317 -5.3727 3.8729 H 0 0 0 0 0 0 -2.7738 -6.9336 4.6046 H 0 0 0 0 0 0 -3.7124 -6.9575 2.2337 H 0 0 0 0 0 0 -2.3483 -7.9983 2.5053 H 0 0 0 0 0 0 -2.3664 -6.6765 0.3275 H 0 0 0 0 0 0 -0.8734 -6.6863 1.2128 H 0 0 0 0 0 0 -2.8774 -4.3785 1.3513 H 0 0 0 0 0 0 -1.5623 -4.4770 0.2152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 29 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 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 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03697065 > 23.6972 > 0.000212824 > 1 > ZINC03697065-733 $$$$ ZINC03701940 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.1699 -6.4148 -0.0610 C 0 0 0 0 0 0 2.1605 -5.3351 0.2695 C 0 0 0 0 0 0 0.7918 -5.6519 0.3747 C 0 0 0 0 0 0 -0.1401 -4.6441 0.6840 C 0 0 0 0 0 0 0.2940 -3.3200 0.8901 C 0 0 0 0 0 0 1.6631 -2.9860 0.7905 C 0 0 0 0 0 0 2.5899 -4.0080 0.4790 C 0 0 0 0 0 0 2.1104 -1.6014 1.0113 C 0 0 0 0 0 0 1.3751 -0.4650 1.4519 C 0 0 0 0 0 0 2.2581 0.5274 1.4772 C 0 0 0 0 0 0 3.5063 0.0736 1.1168 N 0 0 0 0 0 0 3.3889 -1.2502 0.8008 N 0 0 0 0 0 0 4.7457 0.7506 0.9944 C 0 0 0 0 0 0 5.5595 0.4539 -0.1214 C 0 0 0 0 0 0 6.7942 1.0994 -0.2977 C 0 0 0 0 0 0 7.2275 2.0464 0.6450 C 0 0 0 0 0 0 6.4307 2.3414 1.7671 C 0 0 0 0 0 0 5.1824 1.6947 1.9625 C 0 0 0 0 0 0 4.3833 1.9312 3.0634 O 0 0 0 0 0 0 4.8655 2.7892 4.0875 C 0 0 0 0 0 0 7.7758 0.7351 -1.6680 Cl 0 0 0 0 0 0 1.7659 1.7439 1.8827 N 0 0 0 0 0 0 0.3791 1.4855 2.2995 C 0 0 0 0 0 0 0.0395 0.0038 1.9109 C 0 0 0 0 0 0 3.5719 -6.8463 0.8558 H 0 0 0 0 0 0 2.7122 -7.2128 -0.6461 H 0 0 0 0 0 0 3.9983 -6.0060 -0.6405 H 0 0 0 0 0 0 0.4520 -6.6657 0.2189 H 0 0 0 0 0 0 -1.1897 -4.8867 0.7626 H 0 0 0 0 0 0 -0.4357 -2.5606 1.1227 H 0 0 0 0 0 0 3.6412 -3.7698 0.4015 H 0 0 0 0 0 0 5.2295 -0.2726 -0.8497 H 0 0 0 0 0 0 8.1768 2.5432 0.5081 H 0 0 0 0 0 0 6.8081 3.0693 2.4679 H 0 0 0 0 0 0 5.8032 2.4231 4.5080 H 0 0 0 0 0 0 5.0033 3.8078 3.7225 H 0 0 0 0 0 0 4.1358 2.8265 4.8963 H 0 0 0 0 0 0 2.3798 2.3402 2.4224 H 0 0 0 0 0 0 -0.3045 2.1880 1.8209 H 0 0 0 0 0 0 0.2997 1.6267 3.3784 H 0 0 0 0 0 0 -0.3389 -0.5600 2.7638 H 0 0 0 0 0 0 -0.7024 -0.0335 1.1128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 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 32 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03701940 > 47.1925 > 8.19391e-05 > 1 > ZINC03701940-734 $$$$ ZINC03701945 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.3167 -5.8493 -0.5747 C 0 0 0 0 0 0 -2.7747 -4.4398 -0.4594 C 0 0 0 0 0 0 -3.6496 -3.3373 -0.5197 C 0 0 0 0 0 0 -3.1442 -2.0271 -0.4098 C 0 0 0 0 0 0 -1.7595 -1.7976 -0.2371 C 0 0 0 0 0 0 -0.8919 -2.9109 -0.1756 C 0 0 0 0 0 0 -1.3936 -4.2227 -0.2852 C 0 0 0 0 0 0 -1.2286 -0.4302 -0.1190 C 0 0 0 0 0 0 0.0992 0.0142 0.1444 C 0 0 0 0 0 0 0.0192 1.3396 0.1543 C 0 0 0 0 0 0 -1.2702 1.7465 -0.0745 N 0 0 0 0 0 0 -2.0363 0.6336 -0.2607 N 0 0 0 0 0 0 -1.8079 3.0487 -0.1487 C 0 0 0 0 0 0 -1.2705 3.9565 -1.0847 C 0 0 0 0 0 0 -1.7976 5.2562 -1.1935 C 0 0 0 0 0 0 -2.8618 5.6561 -0.3638 C 0 0 0 0 0 0 -3.3967 4.7563 0.5782 C 0 0 0 0 0 0 -2.8751 3.4493 0.6910 C 0 0 0 0 0 0 -3.3717 2.5945 1.6407 O 0 0 0 0 0 0 -4.6923 2.1495 1.3772 C 0 0 0 0 0 0 -1.1379 6.3609 -2.3414 Cl 0 0 0 0 0 0 1.1954 1.9990 0.4121 N 0 0 0 0 0 0 2.1987 0.9520 0.6578 C 0 0 0 0 0 0 1.4910 -0.4325 0.4336 C 0 0 0 0 0 0 -4.2093 -5.8728 -1.2005 H 0 0 0 0 0 0 -2.5775 -6.5162 -1.0193 H 0 0 0 0 0 0 -3.5779 -6.2332 0.4117 H 0 0 0 0 0 0 -4.7114 -3.4884 -0.6499 H 0 0 0 0 0 0 -3.8278 -1.1917 -0.4577 H 0 0 0 0 0 0 0.1688 -2.7668 -0.0452 H 0 0 0 0 0 0 -0.7128 -5.0601 -0.2348 H 0 0 0 0 0 0 -0.4575 3.6508 -1.7267 H 0 0 0 0 0 0 -3.2620 6.6560 -0.4461 H 0 0 0 0 0 0 -4.2002 5.0741 1.2257 H 0 0 0 0 0 0 -5.4155 2.9602 1.4698 H 0 0 0 0 0 0 -4.7714 1.7200 0.3771 H 0 0 0 0 0 0 -4.9637 1.3745 2.0939 H 0 0 0 0 0 0 1.3360 2.9662 0.6667 H 0 0 0 0 0 0 2.5711 1.0355 1.6798 H 0 0 0 0 0 0 3.0471 1.0742 -0.0172 H 0 0 0 0 0 0 1.5533 -1.0618 1.3218 H 0 0 0 0 0 0 1.9334 -0.9718 -0.4043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 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 32 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03701945 > 51.2068 > 0.000147545 > 1 > ZINC03701945-735 $$$$ ZINC03706293 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -10.2355 3.6037 -0.8860 C 0 0 0 0 0 0 -8.7590 3.8439 -0.6320 C 0 0 0 0 0 0 -7.8904 2.7471 -0.4536 C 0 0 0 0 0 0 -6.5185 2.9601 -0.2179 C 0 0 0 0 0 0 -5.9982 4.2720 -0.1537 C 0 0 0 0 0 0 -6.8696 5.3668 -0.3405 C 0 0 0 0 0 0 -8.2416 5.1578 -0.5765 C 0 0 0 0 0 0 -9.2727 6.5267 -0.7963 Cl 0 0 0 0 0 0 -4.6162 4.4791 0.0860 N 0 0 0 0 0 0 -3.9429 5.5497 0.6352 C 0 0 0 0 0 0 -2.6395 5.3024 0.6932 C 0 0 0 0 0 0 -2.4921 4.0020 0.1429 C 0 0 0 0 0 0 -3.6886 3.5277 -0.2308 N 0 0 0 0 0 0 -1.2666 3.2267 -0.0612 C 0 0 0 0 0 0 -0.2310 3.8092 -0.8192 C 0 0 0 0 0 0 0.9702 3.1155 -1.0521 C 0 0 0 0 0 0 1.1550 1.8189 -0.5181 C 0 0 0 0 0 0 0.1219 1.2450 0.2487 C 0 0 0 0 0 0 -1.0948 1.9333 0.4908 C 0 0 0 0 0 0 -2.1157 1.4137 1.2618 O 0 0 0 0 0 0 -2.0185 0.0665 1.6980 C 0 0 0 0 0 0 2.2950 1.0643 -0.6917 O 0 0 0 0 0 0 3.3431 1.6050 -1.4827 C 0 0 0 0 0 0 -1.8996 6.4265 1.3252 C 0 0 0 0 0 0 -3.0958 7.3705 1.7032 C 0 0 0 0 0 0 -4.3244 6.7555 1.1751 N 0 0 0 0 0 0 -10.8355 4.0763 -0.1078 H 0 0 0 0 0 0 -10.5273 4.0255 -1.8482 H 0 0 0 0 0 0 -10.4729 2.5398 -0.8971 H 0 0 0 0 0 0 -8.2678 1.7358 -0.4971 H 0 0 0 0 0 0 -5.8613 2.1121 -0.0827 H 0 0 0 0 0 0 -6.4916 6.3772 -0.3185 H 0 0 0 0 0 0 -0.3677 4.7967 -1.2348 H 0 0 0 0 0 0 1.7313 3.5998 -1.6442 H 0 0 0 0 0 0 0.2973 0.2600 0.6512 H 0 0 0 0 0 0 -1.9038 -0.6187 0.8569 H 0 0 0 0 0 0 -1.1886 -0.0681 2.3926 H 0 0 0 0 0 0 -2.9340 -0.2066 2.2224 H 0 0 0 0 0 0 3.7385 2.5232 -1.0464 H 0 0 0 0 0 0 4.1611 0.8867 -1.5353 H 0 0 0 0 0 0 3.0116 1.8020 -2.5032 H 0 0 0 0 0 0 -1.3362 6.1163 2.2056 H 0 0 0 0 0 0 -1.2143 6.9106 0.6291 H 0 0 0 0 0 0 -3.1784 7.4728 2.7863 H 0 0 0 0 0 0 -2.9583 8.3683 1.2843 H 0 0 0 0 0 0 -5.2423 7.0097 1.5105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 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 22 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03706293 > 59.6079 > 7.23876e-05 > 1 > ZINC03706293-736 $$$$ ZINC03706296 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 7.9517 3.8623 1.3332 C 0 0 0 0 0 0 6.7230 2.9785 1.2260 C 0 0 0 0 0 0 6.7035 1.7231 1.8686 C 0 0 0 0 0 0 5.5679 0.8958 1.7743 C 0 0 0 0 0 0 4.4360 1.3145 1.0399 C 0 0 0 0 0 0 4.4625 2.5684 0.3918 C 0 0 0 0 0 0 5.5960 3.3981 0.4837 C 0 0 0 0 0 0 5.5842 4.9263 -0.3224 Cl 0 0 0 0 0 0 3.2953 0.4772 0.9510 N 0 0 0 0 0 0 1.9675 0.7760 0.7304 C 0 0 0 0 0 0 1.2299 -0.3279 0.7514 C 0 0 0 0 0 0 2.1541 -1.3780 0.9953 C 0 0 0 0 0 0 3.3935 -0.8772 1.0981 N 0 0 0 0 0 0 1.8989 -2.8167 1.1001 C 0 0 0 0 0 0 1.2090 -3.4451 0.0417 C 0 0 0 0 0 0 0.9335 -4.8237 0.0821 C 0 0 0 0 0 0 1.3441 -5.5830 1.1912 C 0 0 0 0 0 0 2.0231 -4.9638 2.2577 C 0 0 0 0 0 0 2.3066 -3.5736 2.2288 C 0 0 0 0 0 0 2.9401 -2.9135 3.2624 O 0 0 0 0 0 0 3.4929 -3.6800 4.3210 C 0 0 0 0 0 0 -0.2126 -0.0225 0.5602 C 0 0 0 0 0 0 -0.1607 1.5454 0.4998 C 0 0 0 0 0 0 1.2560 1.9403 0.5590 N 0 0 0 0 0 0 8.3655 4.0564 0.3432 H 0 0 0 0 0 0 7.6924 4.8177 1.7903 H 0 0 0 0 0 0 8.7290 3.3969 1.9394 H 0 0 0 0 0 0 7.5578 1.3845 2.4366 H 0 0 0 0 0 0 5.5636 -0.0649 2.2705 H 0 0 0 0 0 0 3.6189 2.8997 -0.1937 H 0 0 0 0 0 0 0.8995 -2.8616 -0.8131 H 0 0 0 0 0 0 0.4112 -5.2969 -0.7370 H 0 0 0 0 0 0 1.1352 -6.6423 1.2274 H 0 0 0 0 0 0 2.3103 -5.5806 3.0947 H 0 0 0 0 0 0 4.2084 -4.4155 3.9508 H 0 0 0 0 0 0 4.0257 -3.0167 5.0023 H 0 0 0 0 0 0 2.7152 -4.1853 4.8947 H 0 0 0 0 0 0 -0.8296 -0.3747 1.3873 H 0 0 0 0 0 0 -0.6029 -0.4445 -0.3661 H 0 0 0 0 0 0 -0.6230 1.9202 -0.4145 H 0 0 0 0 0 0 -0.6944 1.9815 1.3455 H 0 0 0 0 0 0 1.5462 2.8761 0.8035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03706296 > 57.9123 > 5.94237e-05 > 1 > ZINC03706296-737 $$$$ ZINC03706303 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.6975 7.2665 0.2452 C 0 0 0 0 0 0 2.3766 5.7842 0.1969 C 0 0 0 0 0 0 1.1660 5.3469 -0.3795 C 0 0 0 0 0 0 0.8592 3.9734 -0.4285 C 0 0 0 0 0 0 1.7605 3.0192 0.0944 C 0 0 0 0 0 0 2.9674 3.4620 0.6779 C 0 0 0 0 0 0 3.2775 4.8342 0.7287 C 0 0 0 0 0 0 4.7675 5.3309 1.4486 Cl 0 0 0 0 0 0 1.4469 1.6373 0.0410 N 0 0 0 0 0 0 2.2593 0.5251 0.0248 C 0 0 0 0 0 0 1.5331 -0.5853 -0.0516 C 0 0 0 0 0 0 0.1816 -0.1396 -0.0694 C 0 0 0 0 0 0 0.1547 1.2011 -0.0197 N 0 0 0 0 0 0 -1.0677 -0.9145 -0.1460 C 0 0 0 0 0 0 -1.0380 -2.3260 -0.1530 C 0 0 0 0 0 0 -2.2293 -3.0750 -0.2274 C 0 0 0 0 0 0 -3.4841 -2.4220 -0.2968 C 0 0 0 0 0 0 -3.5136 -1.0146 -0.2892 C 0 0 0 0 0 0 -2.3221 -0.2677 -0.2145 C 0 0 0 0 0 0 -4.6962 -3.0723 -0.3720 O 0 0 0 0 0 0 -4.6954 -4.4920 -0.3764 C 0 0 0 0 0 0 2.4061 -1.7911 -0.1128 C 0 0 0 0 0 0 3.8245 -1.1201 -0.1197 C 0 0 0 0 0 0 3.6200 0.3299 0.0129 N 0 0 0 0 0 0 2.8207 7.5934 1.2782 H 0 0 0 0 0 0 3.6237 7.4713 -0.2924 H 0 0 0 0 0 0 1.9051 7.8636 -0.2062 H 0 0 0 0 0 0 0.4639 6.0600 -0.7867 H 0 0 0 0 0 0 -0.0721 3.6505 -0.8723 H 0 0 0 0 0 0 3.6609 2.7544 1.1052 H 0 0 0 0 0 0 -0.0967 -2.8493 -0.0991 H 0 0 0 0 0 0 -2.1526 -4.1511 -0.2291 H 0 0 0 0 0 0 -4.4629 -0.5020 -0.3408 H 0 0 0 0 0 0 -2.3765 0.8114 -0.2099 H 0 0 0 0 0 0 -4.1559 -4.8876 -1.2380 H 0 0 0 0 0 0 -4.2597 -4.8932 0.5397 H 0 0 0 0 0 0 -5.7224 -4.8518 -0.4375 H 0 0 0 0 0 0 2.2784 -2.4368 0.7565 H 0 0 0 0 0 0 2.2408 -2.3846 -1.0124 H 0 0 0 0 0 0 4.4406 -1.4929 0.7000 H 0 0 0 0 0 0 4.3485 -1.3313 -1.0531 H 0 0 0 0 0 0 4.3496 1.0012 -0.1797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03706303 > 44.6565 > 7.97194e-05 > 1 > ZINC03706303-738 $$$$ ZINC03706308 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.1418 -5.4921 -1.9936 C 0 0 0 0 0 0 -5.6132 -4.1540 -1.5117 C 0 0 0 0 0 0 -4.4798 -3.5842 -2.1282 C 0 0 0 0 0 0 -3.9816 -2.3430 -1.6875 C 0 0 0 0 0 0 -4.6122 -1.6535 -0.6278 C 0 0 0 0 0 0 -5.7414 -2.2315 -0.0081 C 0 0 0 0 0 0 -6.2423 -3.4721 -0.4458 C 0 0 0 0 0 0 -7.6288 -4.1406 0.3390 Cl 0 0 0 0 0 0 -4.1067 -0.4032 -0.1894 N 0 0 0 0 0 0 -4.7264 0.6529 0.4414 C 0 0 0 0 0 0 -3.8664 1.6444 0.6503 C 0 0 0 0 0 0 -2.6284 1.1726 0.1307 C 0 0 0 0 0 0 -2.7987 -0.0585 -0.3747 N 0 0 0 0 0 0 -1.3154 1.8317 0.0779 C 0 0 0 0 0 0 -0.2174 1.2151 -0.5611 C 0 0 0 0 0 0 1.0424 1.8402 -0.6182 C 0 0 0 0 0 0 1.2045 3.1143 -0.0197 C 0 0 0 0 0 0 0.1166 3.7509 0.6274 C 0 0 0 0 0 0 -1.1302 3.0995 0.6671 C 0 0 0 0 0 0 0.1860 4.9865 1.2346 O 0 0 0 0 0 0 1.4284 5.6740 1.2231 C 0 0 0 0 0 0 2.0457 1.1521 -1.2666 O 0 0 0 0 0 0 3.3340 1.7444 -1.3378 C 0 0 0 0 0 0 -4.5388 2.8083 1.2929 C 0 0 0 0 0 0 -6.0184 2.2896 1.3522 C 0 0 0 0 0 0 -6.0179 0.9132 0.8344 N 0 0 0 0 0 0 -6.1174 -6.2223 -1.1841 H 0 0 0 0 0 0 -7.1727 -5.3917 -2.3343 H 0 0 0 0 0 0 -5.5489 -5.8838 -2.8202 H 0 0 0 0 0 0 -3.9837 -4.0940 -2.9413 H 0 0 0 0 0 0 -3.1117 -1.9169 -2.1676 H 0 0 0 0 0 0 -6.2259 -1.7358 0.8188 H 0 0 0 0 0 0 -0.3373 0.2435 -1.0186 H 0 0 0 0 0 0 2.1634 3.6027 -0.0571 H 0 0 0 0 0 0 -1.9513 3.5913 1.1639 H 0 0 0 0 0 0 1.7546 5.8910 0.2050 H 0 0 0 0 0 0 1.3173 6.6257 1.7427 H 0 0 0 0 0 0 2.2034 5.1057 1.7392 H 0 0 0 0 0 0 3.3083 2.6903 -1.8805 H 0 0 0 0 0 0 3.7536 1.9068 -0.3442 H 0 0 0 0 0 0 4.0073 1.0757 -1.8740 H 0 0 0 0 0 0 -4.1497 3.0091 2.2916 H 0 0 0 0 0 0 -4.4579 3.7203 0.7007 H 0 0 0 0 0 0 -6.4025 2.3111 2.3731 H 0 0 0 0 0 0 -6.6713 2.9109 0.7373 H 0 0 0 0 0 0 -6.8649 0.4358 0.5615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 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 22 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03706308 > 42.5592 > 9.14445e-05 > 1 > ZINC03706308-739 $$$$ ZINC03706328 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.5784 7.2237 0.2348 C 0 0 0 0 0 0 2.2865 5.7349 0.2097 C 0 0 0 0 0 0 1.0141 5.2760 -0.1899 C 0 0 0 0 0 0 0.7337 3.8963 -0.2159 C 0 0 0 0 0 0 1.7228 2.9573 0.1532 C 0 0 0 0 0 0 2.9924 3.4215 0.5605 C 0 0 0 0 0 0 3.2764 4.8000 0.5878 C 0 0 0 0 0 0 4.8449 5.3231 1.0893 Cl 0 0 0 0 0 0 1.4349 1.5690 0.1236 N 0 0 0 0 0 0 2.2603 0.4761 -0.0233 C 0 0 0 0 0 0 1.5541 -0.6498 -0.0143 C 0 0 0 0 0 0 0.2042 -0.2353 0.1641 C 0 0 0 0 0 0 0.1568 1.1035 0.2385 N 0 0 0 0 0 0 -1.0255 -1.0382 0.2497 C 0 0 0 0 0 0 -0.9601 -2.4481 0.2648 C 0 0 0 0 0 0 -2.1359 -3.2175 0.3440 C 0 0 0 0 0 0 -3.3920 -2.5863 0.4087 C 0 0 0 0 0 0 -3.4812 -1.1729 0.3953 C 0 0 0 0 0 0 -2.2944 -0.4176 0.3160 C 0 0 0 0 0 0 -4.6650 -0.4703 0.4545 O 0 0 0 0 0 0 -5.8769 -1.2043 0.5442 C 0 0 0 0 0 0 2.4345 -1.8341 -0.2185 C 0 0 0 0 0 0 3.8222 -1.1301 -0.4200 C 0 0 0 0 0 0 3.6094 0.3127 -0.2317 N 0 0 0 0 0 0 2.8449 7.5400 1.2437 H 0 0 0 0 0 0 3.4107 7.4579 -0.4295 H 0 0 0 0 0 0 1.7152 7.8073 -0.0856 H 0 0 0 0 0 0 0.2441 5.9771 -0.4776 H 0 0 0 0 0 0 -0.2457 3.5571 -0.5231 H 0 0 0 0 0 0 3.7565 2.7254 0.8700 H 0 0 0 0 0 0 -0.0067 -2.9506 0.2189 H 0 0 0 0 0 0 -2.0747 -4.2959 0.3560 H 0 0 0 0 0 0 -4.2716 -3.2083 0.4685 H 0 0 0 0 0 0 -2.3660 0.6604 0.3060 H 0 0 0 0 0 0 -5.9078 -1.8136 1.4484 H 0 0 0 0 0 0 -6.7155 -0.5094 0.5866 H 0 0 0 0 0 0 -6.0217 -1.8426 -0.3285 H 0 0 0 0 0 0 2.4481 -2.4919 0.6510 H 0 0 0 0 0 0 2.1532 -2.4216 -1.0929 H 0 0 0 0 0 0 4.5598 -1.5016 0.2929 H 0 0 0 0 0 0 4.2072 -1.3138 -1.4242 H 0 0 0 0 0 0 4.2842 1.0036 -0.5268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03706328 > 42.9119 > 7.1875e-05 > 1 > ZINC03706328-740 $$$$ ZINC03709760 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.1816 -5.4670 1.6596 C 0 0 0 0 0 0 7.6072 -4.1205 2.2542 C 0 0 0 0 0 0 6.7572 -2.9775 1.7346 C 0 0 0 0 0 0 5.5787 -2.6058 2.4128 C 0 0 0 0 0 0 4.7858 -1.5483 1.9259 C 0 0 0 0 0 0 5.1634 -0.8483 0.7579 C 0 0 0 0 0 0 6.3404 -1.2317 0.0771 C 0 0 0 0 0 0 7.1334 -2.2898 0.5629 C 0 0 0 0 0 0 4.3617 0.2173 0.2744 N 0 0 0 0 0 0 4.6896 1.3196 -0.4857 C 0 0 0 0 0 0 3.6220 2.0847 -0.6845 C 0 0 0 0 0 0 2.5600 1.4049 -0.0296 C 0 0 0 0 0 0 3.0238 0.2877 0.5470 N 0 0 0 0 0 0 1.1517 1.7589 0.0967 C 0 0 0 0 0 0 0.1535 1.0810 0.7466 C 0 0 0 0 0 0 -1.1125 1.7320 0.6578 C 0 0 0 0 0 0 -1.0672 2.9003 -0.0599 C 0 0 0 0 0 0 0.5473 3.2195 -0.6427 S 0 0 0 0 0 0 -2.1882 3.8376 -0.3574 C 0 0 0 0 0 0 3.9718 3.3098 -1.4525 C 0 0 0 0 0 0 5.5253 3.1276 -1.5810 C 0 0 0 0 0 0 5.8635 1.8187 -0.9995 N 0 0 0 0 0 0 7.8017 -6.2771 2.0435 H 0 0 0 0 0 0 6.1441 -5.6946 1.9064 H 0 0 0 0 0 0 7.2722 -5.4628 0.5730 H 0 0 0 0 0 0 8.6549 -3.9250 2.0219 H 0 0 0 0 0 0 7.5377 -4.1553 3.3422 H 0 0 0 0 0 0 5.2747 -3.1312 3.3064 H 0 0 0 0 0 0 3.8839 -1.2714 2.4526 H 0 0 0 0 0 0 6.6344 -0.7276 -0.8311 H 0 0 0 0 0 0 8.0274 -2.5758 0.0281 H 0 0 0 0 0 0 0.2978 0.1494 1.2743 H 0 0 0 0 0 0 -1.9995 1.3224 1.1188 H 0 0 0 0 0 0 -1.9790 4.8295 0.0438 H 0 0 0 0 0 0 -2.3366 3.9330 -1.4332 H 0 0 0 0 0 0 -3.1230 3.4877 0.0813 H 0 0 0 0 0 0 3.7156 4.2273 -0.9223 H 0 0 0 0 0 0 3.4910 3.3307 -2.4309 H 0 0 0 0 0 0 6.0512 3.9125 -1.0355 H 0 0 0 0 0 0 5.8430 3.1763 -2.6234 H 0 0 0 0 0 0 6.7892 1.6043 -0.6580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 22 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03709760 > 42.9953 > 0.000141297 > 1 > ZINC03709760-741 $$$$ ZINC03709766 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.8817 -3.7475 10.3932 C 0 0 0 0 0 0 2.5558 -4.6815 9.3828 C 0 0 0 0 0 0 1.9685 -4.5315 7.9930 C 0 0 0 0 0 0 2.5124 -3.5943 7.0914 C 0 0 0 0 0 0 1.9622 -3.4504 5.8028 C 0 0 0 0 0 0 0.8646 -4.2438 5.3995 C 0 0 0 0 0 0 0.3176 -5.1745 6.3108 C 0 0 0 0 0 0 0.8668 -5.3183 7.6000 C 0 0 0 0 0 0 0.3170 -4.0958 4.0993 N 0 0 0 0 0 0 -0.3718 -4.9864 3.3041 C 0 0 0 0 0 0 -0.6748 -4.4321 2.1355 C 0 0 0 0 0 0 -0.1661 -3.1078 2.2177 C 0 0 0 0 0 0 0.4326 -2.9251 3.4028 N 0 0 0 0 0 0 -0.1970 -2.0254 1.2410 C 0 0 0 0 0 0 0.3147 -0.7583 1.3514 C 0 0 0 0 0 0 0.0998 0.0464 0.1901 C 0 0 0 0 0 0 -0.5788 -0.6339 -0.7897 C 0 0 0 0 0 0 -0.9647 -2.2644 -0.3063 S 0 0 0 0 0 0 0.5584 1.4647 0.0531 C 0 0 0 0 0 0 -1.3650 -5.4006 1.2420 C 0 0 0 0 0 0 -1.3137 -6.6914 2.1330 C 0 0 0 0 0 0 -0.7314 -6.3080 3.4289 N 0 0 0 0 0 0 1.9989 -2.7034 10.1013 H 0 0 0 0 0 0 0.8137 -3.9545 10.4678 H 0 0 0 0 0 0 2.3155 -3.8674 11.3860 H 0 0 0 0 0 0 2.4533 -5.7179 9.7073 H 0 0 0 0 0 0 3.6269 -4.4784 9.3450 H 0 0 0 0 0 0 3.3506 -2.9787 7.3838 H 0 0 0 0 0 0 2.3856 -2.7288 5.1192 H 0 0 0 0 0 0 -0.5368 -5.7729 6.0328 H 0 0 0 0 0 0 0.4338 -6.0297 8.2882 H 0 0 0 0 0 0 0.8312 -0.3958 2.2286 H 0 0 0 0 0 0 -0.8790 -0.2825 -1.7664 H 0 0 0 0 0 0 1.2764 1.5699 -0.7604 H 0 0 0 0 0 0 -0.2788 2.1320 -0.1526 H 0 0 0 0 0 0 1.0420 1.8189 0.9640 H 0 0 0 0 0 0 -0.8457 -5.5435 0.2941 H 0 0 0 0 0 0 -2.3923 -5.1024 1.0313 H 0 0 0 0 0 0 -0.6890 -7.4554 1.6678 H 0 0 0 0 0 0 -2.3096 -7.1146 2.2715 H 0 0 0 0 0 0 -0.2828 -6.9782 4.0364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 22 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03709766 > 45.0754 > 0.000104945 > 1 > ZINC03709766-742 $$$$ ZINC03709773 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.0688 2.0760 -1.2252 C 0 0 0 0 0 0 -6.7438 3.0367 -0.2581 C 0 0 0 0 0 0 -8.1491 2.9894 -0.1266 C 0 0 0 0 0 0 -8.8182 3.8732 0.7404 C 0 0 0 0 0 0 -8.0865 4.8155 1.4846 C 0 0 0 0 0 0 -6.6851 4.8699 1.3635 C 0 0 0 0 0 0 -6.0030 3.9839 0.5009 C 0 0 0 0 0 0 -4.5918 4.0787 0.4220 N 0 0 0 0 0 0 -3.7876 5.1829 0.2619 C 0 0 0 0 0 0 -2.5095 4.8280 0.2156 C 0 0 0 0 0 0 -2.5213 3.4157 0.3703 C 0 0 0 0 0 0 -3.7812 2.9861 0.5277 N 0 0 0 0 0 0 -1.3910 2.4844 0.3997 C 0 0 0 0 0 0 -0.3339 2.7488 1.2937 C 0 0 0 0 0 0 0.7780 1.8908 1.3699 C 0 0 0 0 0 0 0.8507 0.7489 0.5385 C 0 0 0 0 0 0 -0.2020 0.4946 -0.3623 C 0 0 0 0 0 0 -1.3298 1.3509 -0.4488 C 0 0 0 0 0 0 -2.3628 1.1476 -1.3427 O 0 0 0 0 0 0 -2.4128 -0.0798 -2.0532 C 0 0 0 0 0 0 1.8984 -0.1464 0.5412 O 0 0 0 0 0 0 2.9614 0.0678 1.4581 C 0 0 0 0 0 0 -1.6305 6.0058 -0.0127 C 0 0 0 0 0 0 -2.7104 7.1377 -0.1597 C 0 0 0 0 0 0 -4.0254 6.5245 0.0880 N 0 0 0 0 0 0 -10.5351 3.8045 0.8870 Cl 0 0 0 0 0 0 -5.5690 1.2774 -0.6757 H 0 0 0 0 0 0 -6.7873 1.6206 -1.9064 H 0 0 0 0 0 0 -5.3203 2.5922 -1.8273 H 0 0 0 0 0 0 -8.7254 2.2734 -0.6937 H 0 0 0 0 0 0 -8.6007 5.4927 2.1504 H 0 0 0 0 0 0 -6.1278 5.5902 1.9448 H 0 0 0 0 0 0 -0.3851 3.6156 1.9359 H 0 0 0 0 0 0 1.5590 2.1308 2.0748 H 0 0 0 0 0 0 -0.1117 -0.3765 -0.9915 H 0 0 0 0 0 0 -1.5826 -0.1673 -2.7550 H 0 0 0 0 0 0 -2.4082 -0.9349 -1.3757 H 0 0 0 0 0 0 -3.3369 -0.1215 -2.6295 H 0 0 0 0 0 0 3.4682 1.0145 1.2665 H 0 0 0 0 0 0 2.6081 0.0481 2.4900 H 0 0 0 0 0 0 3.6978 -0.7280 1.3471 H 0 0 0 0 0 0 -1.0231 5.9082 -0.9129 H 0 0 0 0 0 0 -0.9680 6.1946 0.8322 H 0 0 0 0 0 0 -2.6909 7.5607 -1.1652 H 0 0 0 0 0 0 -2.5293 7.9494 0.5463 H 0 0 0 0 0 0 -4.8939 6.9628 -0.1837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 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 12 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03709773 > 66.3788 > 4.69754e-05 > 1 > ZINC03709773-743 $$$$ ZINC03709783 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.9578 0.9244 -0.4179 C 0 0 0 0 0 0 -0.9775 -0.2194 -0.2133 C 0 0 0 0 0 0 -0.8832 -0.8104 1.0660 C 0 0 0 0 0 0 -0.0046 -1.8855 1.2960 C 0 0 0 0 0 0 0.7887 -2.3810 0.2462 C 0 0 0 0 0 0 0.7048 -1.7976 -1.0321 C 0 0 0 0 0 0 -0.1695 -0.7150 -1.2727 C 0 0 0 0 0 0 -0.2076 -0.1632 -2.5770 N 0 0 0 0 0 0 -0.3305 -0.7876 -3.7945 C 0 0 0 0 0 0 -0.3195 0.1012 -4.7813 C 0 0 0 0 0 0 -0.1583 1.3606 -4.1362 C 0 0 0 0 0 0 -0.0893 1.1761 -2.8082 N 0 0 0 0 0 0 -0.0770 2.7128 -4.7116 C 0 0 0 0 0 0 -0.1373 2.9033 -6.1092 C 0 0 0 0 0 0 -0.0617 4.1949 -6.6678 C 0 0 0 0 0 0 0.0769 5.3305 -5.8329 C 0 0 0 0 0 0 0.1376 5.1403 -4.4394 C 0 0 0 0 0 0 0.0621 3.8488 -3.8829 C 0 0 0 0 0 0 0.1581 6.6272 -6.2908 O 0 0 0 0 0 0 0.1051 6.8471 -7.6925 C 0 0 0 0 0 0 -0.4895 -0.5705 -6.1008 C 0 0 0 0 0 0 -0.6474 -2.0657 -5.6466 C 0 0 0 0 0 0 -0.4951 -2.0938 -4.1843 N 0 0 0 0 0 0 0.0960 -2.5981 2.8631 Cl 0 0 0 0 0 0 -1.4218 1.8718 -0.4827 H 0 0 0 0 0 0 -2.5252 0.7886 -1.3391 H 0 0 0 0 0 0 -2.6703 0.9939 0.4040 H 0 0 0 0 0 0 -1.4882 -0.4433 1.8820 H 0 0 0 0 0 0 1.4636 -3.2051 0.4240 H 0 0 0 0 0 0 1.3240 -2.1769 -1.8322 H 0 0 0 0 0 0 -0.2416 2.0564 -6.7684 H 0 0 0 0 0 0 -0.1123 4.2871 -7.7415 H 0 0 0 0 0 0 0.2442 5.9964 -3.7896 H 0 0 0 0 0 0 0.1126 3.7340 -2.8097 H 0 0 0 0 0 0 0.9328 6.3549 -8.2047 H 0 0 0 0 0 0 -0.8395 6.5016 -8.1146 H 0 0 0 0 0 0 0.1834 7.9158 -7.8918 H 0 0 0 0 0 0 -1.3717 -0.2219 -6.6382 H 0 0 0 0 0 0 0.3811 -0.4421 -6.7445 H 0 0 0 0 0 0 -1.6301 -2.4528 -5.9204 H 0 0 0 0 0 0 0.1042 -2.7011 -6.1173 H 0 0 0 0 0 0 -0.7130 -2.9039 -3.6217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 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 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03709783 > 51.8201 > 9.37789e-05 > 1 > ZINC03709783-744 $$$$ ZINC03709790 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.3469 0.7380 -0.6164 C 0 0 0 0 0 0 -1.2631 -0.2814 -0.3042 C 0 0 0 0 0 0 -1.2180 -0.8483 0.9885 C 0 0 0 0 0 0 -0.2453 -1.8114 1.3154 C 0 0 0 0 0 0 0.6924 -2.2182 0.3499 C 0 0 0 0 0 0 0.6583 -1.6578 -0.9410 C 0 0 0 0 0 0 -0.3100 -0.6866 -1.2779 C 0 0 0 0 0 0 -0.2926 -0.1517 -2.5894 N 0 0 0 0 0 0 -0.2340 -0.7936 -3.8025 C 0 0 0 0 0 0 -0.2346 0.0845 -4.7990 C 0 0 0 0 0 0 -0.2756 1.3582 -4.1631 C 0 0 0 0 0 0 -0.3062 1.1908 -2.8314 N 0 0 0 0 0 0 -0.2959 2.7069 -4.7510 C 0 0 0 0 0 0 -0.2780 2.8770 -6.1501 C 0 0 0 0 0 0 -0.2995 4.1643 -6.7172 C 0 0 0 0 0 0 -0.3389 5.3148 -5.8924 C 0 0 0 0 0 0 -0.3555 5.1590 -4.4877 C 0 0 0 0 0 0 -0.3340 3.8561 -3.9302 C 0 0 0 0 0 0 -0.3933 6.3123 -3.7307 O 0 0 0 0 0 0 -0.3880 6.1942 -2.3161 C 0 0 0 0 0 0 -0.3622 6.6047 -6.3818 O 0 0 0 0 0 0 -0.3411 6.7971 -7.7875 C 0 0 0 0 0 0 -0.2064 -0.6109 -6.1170 C 0 0 0 0 0 0 -0.2306 -2.1115 -5.6540 C 0 0 0 0 0 0 -0.2126 -2.1124 -4.1836 N 0 0 0 0 0 0 -0.2059 -2.4960 2.8976 Cl 0 0 0 0 0 0 -1.9212 1.7413 -0.6495 H 0 0 0 0 0 0 -2.8082 0.5299 -1.5823 H 0 0 0 0 0 0 -3.1348 0.7289 0.1368 H 0 0 0 0 0 0 -1.9333 -0.5490 1.7404 H 0 0 0 0 0 0 1.4391 -2.9566 0.6020 H 0 0 0 0 0 0 1.3875 -1.9679 -1.6755 H 0 0 0 0 0 0 -0.2476 2.0194 -6.8033 H 0 0 0 0 0 0 -0.2850 4.2422 -7.7928 H 0 0 0 0 0 0 -0.3461 3.7154 -2.8609 H 0 0 0 0 0 0 -0.4094 7.1897 -1.8731 H 0 0 0 0 0 0 -1.2660 5.6554 -1.9576 H 0 0 0 0 0 0 0.5145 5.6951 -1.9607 H 0 0 0 0 0 0 0.5674 6.3889 -8.2323 H 0 0 0 0 0 0 -1.2132 6.3481 -8.2645 H 0 0 0 0 0 0 -0.3617 7.8652 -8.0032 H 0 0 0 0 0 0 -1.0715 -0.3715 -6.7360 H 0 0 0 0 0 0 0.6975 -0.3858 -6.6837 H 0 0 0 0 0 0 -1.1313 -2.6135 -6.0104 H 0 0 0 0 0 0 0.6308 -2.6567 -6.0426 H 0 0 0 0 0 0 -0.3788 -2.9406 -3.6296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 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 12 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03709790 > 54.1004 > 6.26077e-05 > 1 > ZINC03709790-745 $$$$ ZINC03709795 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.0893 0.3368 -0.7129 C 0 0 0 0 0 0 -0.0287 -0.6936 -0.3611 C 0 0 0 0 0 0 0.4086 -1.5868 -1.3640 C 0 0 0 0 0 0 1.3726 -2.5710 -1.0765 C 0 0 0 0 0 0 1.9080 -2.6721 0.2198 C 0 0 0 0 0 0 1.4813 -1.7852 1.2261 C 0 0 0 0 0 0 0.5191 -0.7899 0.9470 C 0 0 0 0 0 0 0.1321 0.0788 1.9971 N 0 0 0 0 0 0 -0.2585 -0.2160 3.2828 C 0 0 0 0 0 0 -0.5364 0.8953 3.9524 C 0 0 0 0 0 0 -0.2818 1.9454 3.0294 C 0 0 0 0 0 0 0.1256 1.4389 1.8582 N 0 0 0 0 0 0 -0.4137 3.4354 3.2017 C 0 0 0 0 0 0 -1.4558 3.8187 4.2401 C 0 0 0 0 0 0 -2.8280 3.7493 3.9240 C 0 0 0 0 0 0 -3.7985 4.0866 4.8874 C 0 0 0 0 0 0 -3.4074 4.5006 6.1851 C 0 0 0 0 0 0 -2.0337 4.5689 6.4905 C 0 0 0 0 0 0 -1.0618 4.2324 5.5290 C 0 0 0 0 0 0 -4.2864 4.8452 7.1882 O 0 0 0 0 0 0 -5.6769 4.8010 6.9042 C 0 0 0 0 0 0 -1.0046 0.5910 5.3318 C 0 0 0 0 0 0 -0.9875 -0.9795 5.2947 C 0 0 0 0 0 0 -0.4583 -1.3809 3.9808 N 0 0 0 0 0 0 1.8936 -3.6559 -2.3116 Cl 0 0 0 0 0 0 -0.6365 1.3242 -0.8069 H 0 0 0 0 0 0 -1.5829 0.0985 -1.6551 H 0 0 0 0 0 0 -1.8552 0.3836 0.0618 H 0 0 0 0 0 0 0.0043 -1.5244 -2.3636 H 0 0 0 0 0 0 2.6480 -3.4273 0.4397 H 0 0 0 0 0 0 1.9022 -1.8620 2.2183 H 0 0 0 0 0 0 0.5514 3.8596 3.4790 H 0 0 0 0 0 0 -0.6832 3.9009 2.2529 H 0 0 0 0 0 0 -3.1402 3.4274 2.9407 H 0 0 0 0 0 0 -4.8376 4.0166 4.6054 H 0 0 0 0 0 0 -1.7249 4.8830 7.4768 H 0 0 0 0 0 0 -0.0147 4.2872 5.7895 H 0 0 0 0 0 0 -5.9986 3.7916 6.6444 H 0 0 0 0 0 0 -6.2346 5.1066 7.7893 H 0 0 0 0 0 0 -5.9407 5.4847 6.0962 H 0 0 0 0 0 0 -0.3276 0.9807 6.0923 H 0 0 0 0 0 0 -2.0039 0.9799 5.5310 H 0 0 0 0 0 0 -0.3660 -1.3846 6.0944 H 0 0 0 0 0 0 -1.9947 -1.3792 5.4203 H 0 0 0 0 0 0 -0.5296 -2.3223 3.6229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03709795 > 55.5813 > 0.000164782 > 1 > ZINC03709795-746 $$$$ ZINC03709838 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.0613 0.2371 -0.4440 C 0 0 0 0 0 0 -0.0723 1.6126 0.2053 C 0 0 0 0 0 0 1.1416 2.3288 0.2955 C 0 0 0 0 0 0 1.1752 3.6132 0.8698 C 0 0 0 0 0 0 -0.0076 4.1949 1.3593 C 0 0 0 0 0 0 -1.2228 3.4890 1.2772 C 0 0 0 0 0 0 -1.2670 2.1974 0.7078 C 0 0 0 0 0 0 -2.5156 1.5302 0.6560 N 0 0 0 0 0 0 -3.7434 1.9836 0.2339 C 0 0 0 0 0 0 -4.6558 1.0251 0.3340 C 0 0 0 0 0 0 -3.9520 -0.0908 0.8621 C 0 0 0 0 0 0 -2.6716 0.2426 1.0798 N 0 0 0 0 0 0 -4.4589 -1.4265 1.1859 C 0 0 0 0 0 0 -5.6441 -1.5154 1.9447 C 0 0 0 0 0 0 -6.1980 -2.7583 2.2992 C 0 0 0 0 0 0 -5.5441 -3.9376 1.8731 C 0 0 0 0 0 0 -4.3670 -3.8618 1.1050 C 0 0 0 0 0 0 -3.8102 -2.6084 0.7472 C 0 0 0 0 0 0 -2.6798 -2.4856 -0.0355 O 0 0 0 0 0 0 -1.9024 -3.6444 -0.2930 C 0 0 0 0 0 0 -7.3555 -2.7365 3.0456 O 0 0 0 0 0 0 -7.9189 -3.9774 3.4441 C 0 0 0 0 0 0 -5.9798 1.4865 -0.1630 C 0 0 0 0 0 0 -5.6114 2.9377 -0.6397 C 0 0 0 0 0 0 -4.1975 3.1651 -0.2994 N 0 0 0 0 0 0 2.6653 4.4756 0.9692 Cl 0 0 0 0 0 0 -0.1485 -0.5393 0.3170 H 0 0 0 0 0 0 -0.8966 0.1276 -1.1365 H 0 0 0 0 0 0 0.8585 0.0634 -1.0020 H 0 0 0 0 0 0 2.0580 1.8968 -0.0787 H 0 0 0 0 0 0 0.0192 5.1799 1.8010 H 0 0 0 0 0 0 -2.1266 3.9375 1.6636 H 0 0 0 0 0 0 -6.1333 -0.6098 2.2713 H 0 0 0 0 0 0 -5.9280 -4.9159 2.1166 H 0 0 0 0 0 0 -3.9132 -4.7886 0.7916 H 0 0 0 0 0 0 -1.6027 -4.1392 0.6319 H 0 0 0 0 0 0 -2.4397 -4.3511 -0.9265 H 0 0 0 0 0 0 -0.9937 -3.3545 -0.8205 H 0 0 0 0 0 0 -8.2119 -4.5773 2.5815 H 0 0 0 0 0 0 -7.2270 -4.5486 4.0646 H 0 0 0 0 0 0 -8.8153 -3.7919 4.0357 H 0 0 0 0 0 0 -6.3557 0.8754 -0.9840 H 0 0 0 0 0 0 -6.7322 1.5049 0.6258 H 0 0 0 0 0 0 -5.7472 3.0362 -1.7177 H 0 0 0 0 0 0 -6.2434 3.6832 -0.1550 H 0 0 0 0 0 0 -3.6549 3.9255 -0.6833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 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 12 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 21 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 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03709838 > 60.0085 > 9.7946e-05 > 1 > ZINC03709838-747 $$$$ ZINC03716003 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 7.4575 4.2202 2.3754 C 0 0 0 0 0 0 6.3120 3.2766 2.0593 C 0 0 0 0 0 0 6.4355 1.9017 2.3487 C 0 0 0 0 0 0 5.3777 1.0185 2.0591 C 0 0 0 0 0 0 4.1850 1.4980 1.4731 C 0 0 0 0 0 0 4.0625 2.8759 1.1916 C 0 0 0 0 0 0 5.1178 3.7618 1.4801 C 0 0 0 0 0 0 4.9267 5.4401 1.1167 Cl 0 0 0 0 0 0 3.1249 0.6031 1.1822 N 0 0 0 0 0 0 2.1165 0.6688 0.2444 C 0 0 0 0 0 0 1.3515 -0.4148 0.3043 C 0 0 0 0 0 0 1.9135 -1.1992 1.3457 C 0 0 0 0 0 0 2.9694 -0.5643 1.8740 N 0 0 0 0 0 0 1.4663 -2.4936 1.8615 C 0 0 0 0 0 0 0.1282 -2.6183 2.2850 C 0 0 0 0 0 0 -0.3488 -3.8423 2.7853 C 0 0 0 0 0 0 0.5082 -4.9554 2.8542 C 0 0 0 0 0 0 1.8540 -4.8563 2.4205 C 0 0 0 0 0 0 2.3297 -3.6152 1.9302 C 0 0 0 0 0 0 3.6206 -3.5119 1.4747 O 0 0 0 0 0 0 4.5869 -3.4404 2.5115 C 0 0 0 0 0 0 2.7382 -5.9160 2.4360 O 0 0 0 0 0 0 2.2772 -7.1772 2.8955 C 0 0 0 0 0 0 0.2871 -0.3873 -0.7333 C 0 0 0 0 0 0 0.6603 0.9421 -1.4804 C 0 0 0 0 0 0 1.7818 1.5563 -0.7510 N 0 0 0 0 0 0 7.8027 4.7146 1.4669 H 0 0 0 0 0 0 7.1334 4.9857 3.0810 H 0 0 0 0 0 0 8.3034 3.6914 2.8150 H 0 0 0 0 0 0 7.3401 1.5145 2.7946 H 0 0 0 0 0 0 5.4829 -0.0337 2.2842 H 0 0 0 0 0 0 3.1526 3.2682 0.7643 H 0 0 0 0 0 0 -0.5310 -1.7639 2.2329 H 0 0 0 0 0 0 -1.3741 -3.9284 3.1148 H 0 0 0 0 0 0 0.1046 -5.8790 3.2384 H 0 0 0 0 0 0 4.3244 -2.6826 3.2514 H 0 0 0 0 0 0 4.7035 -4.3970 3.0208 H 0 0 0 0 0 0 5.5530 -3.1690 2.0869 H 0 0 0 0 0 0 3.0906 -7.9001 2.8337 H 0 0 0 0 0 0 1.9577 -7.1296 3.9373 H 0 0 0 0 0 0 1.4576 -7.5508 2.2803 H 0 0 0 0 0 0 -0.7106 -0.3330 -0.2974 H 0 0 0 0 0 0 0.3269 -1.2498 -1.3993 H 0 0 0 0 0 0 0.9667 0.7338 -2.5066 H 0 0 0 0 0 0 -0.1897 1.6248 -1.5192 H 0 0 0 0 0 0 2.3863 2.2453 -1.1750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 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 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03716003 > 60.4273 > 0.000103384 > 1 > ZINC03716003-748 $$$$ ZINC03716291 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 8.0485 3.6435 0.9787 C 0 0 0 0 0 0 6.7739 2.8205 0.9896 C 0 0 0 0 0 0 6.7292 1.6057 1.7048 C 0 0 0 0 0 0 5.5508 0.8349 1.7202 C 0 0 0 0 0 0 4.4011 1.2705 1.0242 C 0 0 0 0 0 0 4.4525 2.4830 0.3031 C 0 0 0 0 0 0 5.6287 3.2562 0.2853 C 0 0 0 0 0 0 5.6465 4.7356 -0.6072 Cl 0 0 0 0 0 0 3.2175 0.4903 1.0458 N 0 0 0 0 0 0 1.8956 0.8449 0.8803 C 0 0 0 0 0 0 1.1076 -0.2166 1.0037 C 0 0 0 0 0 0 1.9915 -1.2987 1.2586 C 0 0 0 0 0 0 3.2574 -0.8571 1.2665 N 0 0 0 0 0 0 1.6709 -2.7143 1.4577 C 0 0 0 0 0 0 0.8198 -3.3330 0.5189 C 0 0 0 0 0 0 0.4599 -4.6873 0.6336 C 0 0 0 0 0 0 0.9659 -5.4325 1.7236 C 0 0 0 0 0 0 1.8068 -4.8233 2.6739 C 0 0 0 0 0 0 2.1676 -3.4573 2.5582 C 0 0 0 0 0 0 2.9593 -2.8082 3.4838 O 0 0 0 0 0 0 3.5940 -3.5757 4.4948 C 0 0 0 0 0 0 -0.3731 -5.1971 -0.3379 O 0 0 0 0 0 0 -0.7278 -6.5700 -0.2630 C 0 0 0 0 0 0 -0.3268 0.1515 0.8675 C 0 0 0 0 0 0 -0.2024 1.7082 0.7058 C 0 0 0 0 0 0 1.2329 2.0326 0.6774 N 0 0 0 0 0 0 8.4149 3.7600 -0.0417 H 0 0 0 0 0 0 7.8627 4.6352 1.3921 H 0 0 0 0 0 0 8.8351 3.1729 1.5688 H 0 0 0 0 0 0 7.5965 1.2552 2.2451 H 0 0 0 0 0 0 5.5272 -0.0951 2.2713 H 0 0 0 0 0 0 3.5945 2.8246 -0.2549 H 0 0 0 0 0 0 0.4431 -2.7579 -0.3140 H 0 0 0 0 0 0 0.7198 -6.4742 1.8588 H 0 0 0 0 0 0 2.1563 -5.4301 3.4941 H 0 0 0 0 0 0 4.2450 -2.9266 5.0804 H 0 0 0 0 0 0 2.8656 -4.0139 5.1780 H 0 0 0 0 0 0 4.2139 -4.3651 4.0678 H 0 0 0 0 0 0 -1.2786 -6.7899 0.6525 H 0 0 0 0 0 0 -1.3739 -6.8208 -1.1042 H 0 0 0 0 0 0 0.1517 -7.2127 -0.3201 H 0 0 0 0 0 0 -0.9143 -0.1175 1.7457 H 0 0 0 0 0 0 -0.7874 -0.3049 -0.0089 H 0 0 0 0 0 0 -0.6875 2.0487 -0.2101 H 0 0 0 0 0 0 -0.6752 2.2222 1.5439 H 0 0 0 0 0 0 1.5799 2.9697 0.8223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 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 22 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03716291 > 53.2663 > 8.52507e-05 > 1 > ZINC03716291-749 $$$$ ZINC03716384 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.7437 3.5446 -0.5165 C 0 0 0 0 0 0 -1.3746 2.9091 -0.3909 C 0 0 0 0 0 0 -1.2247 1.5158 -0.5415 C 0 0 0 0 0 0 0.0486 0.9251 -0.4251 C 0 0 0 0 0 0 1.1871 1.7205 -0.1636 C 0 0 0 0 0 0 1.0289 3.1158 -0.0080 C 0 0 0 0 0 0 -0.2443 3.7075 -0.1233 C 0 0 0 0 0 0 2.4672 1.1192 -0.0510 N 0 0 0 0 0 0 3.7286 1.6344 -0.2623 C 0 0 0 0 0 0 4.6535 0.7007 -0.0709 C 0 0 0 0 0 0 3.9266 -0.4550 0.3183 C 0 0 0 0 0 0 2.6128 -0.1934 0.3015 N 0 0 0 0 0 0 4.4307 -1.7938 0.6259 C 0 0 0 0 0 0 5.2539 -2.4238 -0.3301 C 0 0 0 0 0 0 5.7663 -3.7105 -0.0951 C 0 0 0 0 0 0 5.4611 -4.3760 1.1041 C 0 0 0 0 0 0 4.6484 -3.7523 2.0696 C 0 0 0 0 0 0 4.1257 -2.4525 1.8447 C 0 0 0 0 0 0 3.3527 -1.7826 2.7702 O 0 0 0 0 0 0 2.8881 -2.4903 3.9093 C 0 0 0 0 0 0 6.7691 -4.4698 -1.2746 Cl 0 0 0 0 0 0 6.0176 1.2188 -0.3576 C 0 0 0 0 0 0 5.6683 2.6684 -0.8483 C 0 0 0 0 0 0 4.2152 2.8456 -0.6956 N 0 0 0 0 0 0 -2.9373 3.8189 -1.5537 H 0 0 0 0 0 0 -3.5237 2.8554 -0.1916 H 0 0 0 0 0 0 -2.8142 4.4437 0.0964 H 0 0 0 0 0 0 -2.0828 0.8918 -0.7449 H 0 0 0 0 0 0 0.1526 -0.1444 -0.5394 H 0 0 0 0 0 0 1.8804 3.7403 0.2158 H 0 0 0 0 0 0 -0.3483 4.7758 -0.0001 H 0 0 0 0 0 0 5.4850 -1.9177 -1.2556 H 0 0 0 0 0 0 5.8557 -5.3649 1.2851 H 0 0 0 0 0 0 4.4475 -4.2916 2.9820 H 0 0 0 0 0 0 2.2191 -1.8473 4.4811 H 0 0 0 0 0 0 2.3256 -3.3808 3.6253 H 0 0 0 0 0 0 3.7121 -2.7739 4.5651 H 0 0 0 0 0 0 6.6435 1.2406 0.5349 H 0 0 0 0 0 0 6.5339 0.6457 -1.1279 H 0 0 0 0 0 0 6.2065 3.4204 -0.2695 H 0 0 0 0 0 0 5.9413 2.7972 -1.8967 H 0 0 0 0 0 0 3.6989 3.5460 -1.2079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 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 21 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03716384 > 53.1242 > 7.49638e-05 > 1 > ZINC03716384-750 $$$$ ZINC03716475 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.3597 1.7727 -1.2986 C 0 0 0 0 0 0 2.0786 1.1657 -1.2235 O 0 0 0 0 0 0 1.0645 1.8503 -0.5883 C 0 0 0 0 0 0 -0.1875 1.2102 -0.5264 C 0 0 0 0 0 0 -1.2953 1.8221 0.1000 C 0 0 0 0 0 0 -1.1282 3.1004 0.6716 C 0 0 0 0 0 0 0.1105 3.7668 0.6267 C 0 0 0 0 0 0 1.2086 3.1348 -0.0076 C 0 0 0 0 0 0 0.1623 5.0118 1.2163 O 0 0 0 0 0 0 1.3962 5.7142 1.1999 C 0 0 0 0 0 0 -2.6002 1.1479 0.1572 C 0 0 0 0 0 0 -3.8515 1.6214 0.6425 C 0 0 0 0 0 0 -4.6985 0.6165 0.4460 C 0 0 0 0 0 0 -4.0560 -0.4532 -0.1372 N 0 0 0 0 0 0 -2.7482 -0.1013 -0.3094 N 0 0 0 0 0 0 -4.5408 -1.7228 -0.5433 C 0 0 0 0 0 0 -5.6712 -2.2972 0.0811 C 0 0 0 0 0 0 -6.1458 -3.5596 -0.3273 C 0 0 0 0 0 0 -5.4931 -4.2589 -1.3599 C 0 0 0 0 0 0 -4.3625 -3.6977 -1.9824 C 0 0 0 0 0 0 -3.8866 -2.4359 -1.5742 C 0 0 0 0 0 0 -6.0765 -5.8030 -1.8586 Cl 0 0 0 0 0 0 -6.0014 0.8756 0.8008 N 0 0 0 0 0 0 -6.0276 2.2756 1.2513 C 0 0 0 0 0 0 -4.5501 2.8028 1.2211 C 0 0 0 0 0 0 3.3245 2.7104 -1.8548 H 0 0 0 0 0 0 3.7736 1.9545 -0.3059 H 0 0 0 0 0 0 4.0433 1.1049 -1.8227 H 0 0 0 0 0 0 -0.2936 0.2308 -0.9703 H 0 0 0 0 0 0 -1.9570 3.5884 1.1593 H 0 0 0 0 0 0 2.1614 3.6347 -0.0490 H 0 0 0 0 0 0 2.1761 5.1627 1.7267 H 0 0 0 0 0 0 1.7237 5.9210 0.1801 H 0 0 0 0 0 0 1.2715 6.6716 1.7058 H 0 0 0 0 0 0 -6.1723 -1.7821 0.8868 H 0 0 0 0 0 0 -7.0083 -3.9960 0.1545 H 0 0 0 0 0 0 -3.8588 -4.2358 -2.7717 H 0 0 0 0 0 0 -3.0166 -2.0133 -2.0564 H 0 0 0 0 0 0 -6.8250 0.4075 0.4514 H 0 0 0 0 0 0 -6.4504 2.3454 2.2546 H 0 0 0 0 0 0 -6.6599 2.8611 0.5822 H 0 0 0 0 0 0 -4.1945 3.0401 2.2242 H 0 0 0 0 0 0 -4.4551 3.6944 0.6007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 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 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03716475 > 45.0033 > 5.1973e-05 > 1 > ZINC03716475-751 $$$$ ZINC03716477 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 7.8147 -5.3889 2.0877 C 0 0 0 0 0 0 6.5109 -4.9855 2.4763 O 0 0 0 0 0 0 5.9853 -3.8347 1.9258 C 0 0 0 0 0 0 6.6743 -3.0299 0.9861 C 0 0 0 0 0 0 6.0773 -1.8678 0.4645 C 0 0 0 0 0 0 4.7824 -1.4818 0.8659 C 0 0 0 0 0 0 4.0974 -2.2856 1.8043 C 0 0 0 0 0 0 4.6868 -3.4587 2.3384 C 0 0 0 0 0 0 4.0607 -4.2775 3.2562 O 0 0 0 0 0 0 2.7636 -3.9199 3.7085 C 0 0 0 0 0 0 4.1622 -0.2662 0.3150 C 0 0 0 0 0 0 4.6422 0.6344 -0.6772 C 0 0 0 0 0 0 3.6856 1.5484 -0.8027 C 0 0 0 0 0 0 2.6351 1.2716 0.0437 N 0 0 0 0 0 0 2.9512 0.1354 0.7312 N 0 0 0 0 0 0 1.4036 1.9438 0.2500 C 0 0 0 0 0 0 0.2759 1.2313 0.7191 C 0 0 0 0 0 0 -0.9505 1.8931 0.9267 C 0 0 0 0 0 0 -1.0581 3.2730 0.6720 C 0 0 0 0 0 0 0.0615 3.9917 0.2123 C 0 0 0 0 0 0 1.2884 3.3307 0.0033 C 0 0 0 0 0 0 -2.5585 4.0838 0.9258 Cl 0 0 0 0 0 0 3.9194 2.5080 -1.7590 N 0 0 0 0 0 0 5.1975 2.1482 -2.3914 C 0 0 0 0 0 0 5.7585 0.8974 -1.6280 C 0 0 0 0 0 0 7.8662 -5.5944 1.0177 H 0 0 0 0 0 0 8.5597 -4.6366 2.3500 H 0 0 0 0 0 0 8.0765 -6.3078 2.6121 H 0 0 0 0 0 0 7.6667 -3.2829 0.6479 H 0 0 0 0 0 0 6.6274 -1.2733 -0.2476 H 0 0 0 0 0 0 3.1074 -1.9815 2.1054 H 0 0 0 0 0 0 2.4195 -4.6595 4.4312 H 0 0 0 0 0 0 2.7682 -2.9498 4.2072 H 0 0 0 0 0 0 2.0456 -3.9030 2.8876 H 0 0 0 0 0 0 0.3500 0.1718 0.9183 H 0 0 0 0 0 0 -1.8086 1.3424 1.2830 H 0 0 0 0 0 0 -0.0214 5.0522 0.0252 H 0 0 0 0 0 0 2.1423 3.8996 -0.3325 H 0 0 0 0 0 0 3.2325 3.0857 -2.2217 H 0 0 0 0 0 0 5.8953 2.9854 -2.3427 H 0 0 0 0 0 0 5.0299 1.9153 -3.4441 H 0 0 0 0 0 0 6.6903 1.1339 -1.1134 H 0 0 0 0 0 0 5.9396 0.0632 -2.3064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 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 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03716477 > 49.4594 > 6.793e-05 > 1 > ZINC03716477-752 $$$$ ZINC03716592 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.2696 7.8068 -0.2790 C 0 0 0 0 0 0 0.0016 6.4127 -0.2650 O 0 0 0 0 0 0 1.0624 5.5422 -0.1335 C 0 0 0 0 0 0 0.7560 4.1684 -0.1337 C 0 0 0 0 0 0 1.7662 3.1902 -0.0040 C 0 0 0 0 0 0 3.1050 3.6138 0.1268 C 0 0 0 0 0 0 3.4443 4.9795 0.1305 C 0 0 0 0 0 0 2.4147 5.9441 -0.0002 C 0 0 0 0 0 0 4.7826 5.2817 0.2641 O 0 0 0 0 0 0 5.1680 6.6483 0.2649 C 0 0 0 0 0 0 1.4369 1.7576 -0.0025 C 0 0 0 0 0 0 2.2791 0.6275 0.1951 C 0 0 0 0 0 0 1.4699 -0.4229 0.1077 C 0 0 0 0 0 0 0.1742 -0.0202 -0.1297 N 0 0 0 0 0 0 0.1748 1.3435 -0.1927 N 0 0 0 0 0 0 -1.0209 -0.7676 -0.2849 C 0 0 0 0 0 0 -2.2717 -0.1773 0.0098 C 0 0 0 0 0 0 -3.4625 -0.9147 -0.1416 C 0 0 0 0 0 0 -3.4116 -2.2475 -0.5930 C 0 0 0 0 0 0 -2.1710 -2.8393 -0.8964 C 0 0 0 0 0 0 -0.9809 -2.1027 -0.7451 C 0 0 0 0 0 0 -2.1082 -4.4695 -1.4560 Cl 0 0 0 0 0 0 2.0747 -1.6400 0.3151 N 0 0 0 0 0 0 3.4839 -1.3497 0.6190 C 0 0 0 0 0 0 3.6753 0.2027 0.4952 C 0 0 0 0 0 0 0.7282 8.1339 0.6550 H 0 0 0 0 0 0 0.9138 8.0805 -1.1156 H 0 0 0 0 0 0 -0.6676 8.3513 -0.3937 H 0 0 0 0 0 0 -0.2762 3.8657 -0.2357 H 0 0 0 0 0 0 3.8960 2.8875 0.2243 H 0 0 0 0 0 0 2.6616 6.9922 0.0017 H 0 0 0 0 0 0 6.2503 6.7165 0.3744 H 0 0 0 0 0 0 4.9004 7.1386 -0.6721 H 0 0 0 0 0 0 4.7182 7.1889 1.0988 H 0 0 0 0 0 0 -2.3182 0.8459 0.3560 H 0 0 0 0 0 0 -4.4135 -0.4561 0.0873 H 0 0 0 0 0 0 -4.3227 -2.8157 -0.7113 H 0 0 0 0 0 0 -0.0412 -2.5682 -0.9995 H 0 0 0 0 0 0 1.6446 -2.5274 0.5327 H 0 0 0 0 0 0 4.1385 -1.8830 -0.0719 H 0 0 0 0 0 0 3.7179 -1.6894 1.6291 H 0 0 0 0 0 0 4.3650 0.4533 -0.3113 H 0 0 0 0 0 0 4.0558 0.6340 1.4216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 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 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03716592 > 43.5012 > 3.96292e-05 > 1 > ZINC03716592-753 $$$$ ZINC03716594 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -4.5515 -4.6767 0.0186 C 0 0 0 0 0 0 -4.5890 -3.2700 0.2011 O 0 0 0 0 0 0 -3.4015 -2.5684 0.1640 C 0 0 0 0 0 0 -2.1397 -3.1743 -0.0510 C 0 0 0 0 0 0 -0.9673 -2.3972 -0.0770 C 0 0 0 0 0 0 -1.0249 -1.0012 0.1097 C 0 0 0 0 0 0 -2.2847 -0.3992 0.3251 C 0 0 0 0 0 0 -3.4740 -1.1698 0.3542 C 0 0 0 0 0 0 -4.7277 -0.6309 0.5605 O 0 0 0 0 0 0 -4.8366 0.7682 0.7736 C 0 0 0 0 0 0 0.2049 -0.1933 0.0799 C 0 0 0 0 0 0 1.5514 -0.5880 -0.1587 C 0 0 0 0 0 0 2.2572 0.5353 -0.0794 C 0 0 0 0 0 0 1.4362 1.6077 0.1902 N 0 0 0 0 0 0 0.1597 1.1326 0.2829 N 0 0 0 0 0 0 1.7266 2.9862 0.3510 C 0 0 0 0 0 0 0.7353 3.9576 0.0804 C 0 0 0 0 0 0 1.0181 5.3288 0.2376 C 0 0 0 0 0 0 2.2937 5.7384 0.6707 C 0 0 0 0 0 0 3.2831 4.7768 0.9499 C 0 0 0 0 0 0 3.0008 3.4067 0.7928 C 0 0 0 0 0 0 4.8437 5.2773 1.4868 Cl 0 0 0 0 0 0 3.6029 0.3933 -0.3212 N 0 0 0 0 0 0 3.8146 -1.0268 -0.6381 C 0 0 0 0 0 0 2.4281 -1.7465 -0.4902 C 0 0 0 0 0 0 -4.1516 -4.9411 -0.9611 H 0 0 0 0 0 0 -3.9616 -5.1641 0.7960 H 0 0 0 0 0 0 -5.5651 -5.0728 0.0780 H 0 0 0 0 0 0 -2.0433 -4.2382 -0.1990 H 0 0 0 0 0 0 -0.0206 -2.8869 -0.2410 H 0 0 0 0 0 0 -2.3183 0.6693 0.4677 H 0 0 0 0 0 0 -5.8840 1.0269 0.9278 H 0 0 0 0 0 0 -4.2861 1.0807 1.6620 H 0 0 0 0 0 0 -4.4821 1.3320 -0.0904 H 0 0 0 0 0 0 -0.2462 3.6499 -0.2523 H 0 0 0 0 0 0 0.2557 6.0646 0.0268 H 0 0 0 0 0 0 2.5141 6.7890 0.7933 H 0 0 0 0 0 0 3.7668 2.6839 1.0282 H 0 0 0 0 0 0 4.2865 1.1053 -0.5352 H 0 0 0 0 0 0 4.5559 -1.4586 0.0359 H 0 0 0 0 0 0 4.1945 -1.1222 -1.6564 H 0 0 0 0 0 0 2.4509 -2.4886 0.3083 H 0 0 0 0 0 0 2.1359 -2.2430 -1.4159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 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 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03716594 > 47.9504 > 8.12808e-05 > 1 > ZINC03716594-754 $$$$ ZINC03722389 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -4.3267 -4.8139 -0.6928 C 0 0 0 0 0 0 -4.4632 -3.4450 -0.2006 N 0 0 0 0 0 0 -5.8187 -3.0846 0.2082 C 0 0 0 0 0 0 -3.4155 -2.5822 -0.1260 C 0 0 0 0 0 0 -2.0823 -3.0427 -0.2350 C 0 0 0 0 0 0 -0.9977 -2.1473 -0.1575 C 0 0 0 0 0 0 -1.2124 -0.7645 0.0298 C 0 0 0 0 0 0 -2.5402 -0.3012 0.1397 C 0 0 0 0 0 0 -3.6257 -1.1959 0.0630 C 0 0 0 0 0 0 -0.0825 0.1738 0.1147 C 0 0 0 0 0 0 -0.0702 1.5599 0.4420 C 0 0 0 0 0 0 1.2083 1.9129 0.3806 C 0 0 0 0 0 0 1.9909 0.8374 0.0448 N 0 0 0 0 0 0 1.1718 -0.2379 -0.1319 N 0 0 0 0 0 0 3.3886 0.7566 -0.1323 C 0 0 0 0 0 0 4.0274 1.6718 -0.9971 C 0 0 0 0 0 0 5.4211 1.6073 -1.1928 C 0 0 0 0 0 0 6.1802 0.6305 -0.5218 C 0 0 0 0 0 0 5.5488 -0.2788 0.3469 C 0 0 0 0 0 0 4.1559 -0.2187 0.5466 C 0 0 0 0 0 0 3.5771 -1.0884 1.4098 F 0 0 0 0 0 0 7.5190 0.5706 -0.7090 F 0 0 0 0 0 0 1.4720 3.2251 0.6869 N 0 0 0 0 0 0 0.1777 3.8208 1.0533 C 0 0 0 0 0 0 -0.9191 2.7153 0.8472 C 0 0 0 0 0 0 -3.8679 -5.4480 0.0668 H 0 0 0 0 0 0 -5.2891 -5.2517 -0.9606 H 0 0 0 0 0 0 -3.7040 -4.8432 -1.5881 H 0 0 0 0 0 0 -6.2929 -2.4616 -0.5512 H 0 0 0 0 0 0 -6.4470 -3.9625 0.3637 H 0 0 0 0 0 0 -5.8056 -2.5325 1.1489 H 0 0 0 0 0 0 -1.8644 -4.0907 -0.3687 H 0 0 0 0 0 0 0.0089 -2.5314 -0.2392 H 0 0 0 0 0 0 -2.7399 0.7491 0.2788 H 0 0 0 0 0 0 -4.6231 -0.7926 0.1413 H 0 0 0 0 0 0 3.4445 2.4179 -1.5176 H 0 0 0 0 0 0 5.9112 2.3029 -1.8583 H 0 0 0 0 0 0 6.1332 -1.0230 0.8659 H 0 0 0 0 0 0 2.3560 3.6602 0.9085 H 0 0 0 0 0 0 0.2071 4.1470 2.0940 H 0 0 0 0 0 0 -0.0256 4.6967 0.4355 H 0 0 0 0 0 0 -1.6263 3.0009 0.0680 H 0 0 0 0 0 0 -1.4747 2.5259 1.7660 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 3 29 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 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 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 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03722389 > 47.0013 > 8.14934e-05 > 1 > ZINC03722389-755 $$$$ ZINC03722394 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.8614 1.5644 2.6046 C 0 0 0 0 0 0 2.3375 1.4105 1.2937 O 0 0 0 0 0 0 1.1251 1.9987 1.0050 C 0 0 0 0 0 0 0.3695 2.7582 1.9270 C 0 0 0 0 0 0 -0.8580 3.3218 1.5361 C 0 0 0 0 0 0 -1.3593 3.1449 0.2283 C 0 0 0 0 0 0 -0.6160 2.3778 -0.7045 C 0 0 0 0 0 0 0.6230 1.8176 -0.2979 C 0 0 0 0 0 0 -1.1421 2.1959 -1.9678 O 0 0 0 0 0 0 -0.4408 1.3717 -2.8873 C 0 0 0 0 0 0 -2.6401 3.7775 -0.1217 C 0 0 0 0 0 0 -3.0435 4.4584 -1.3039 C 0 0 0 0 0 0 -4.2881 4.8561 -1.0650 C 0 0 0 0 0 0 -4.7003 4.4361 0.1800 N 0 0 0 0 0 0 -3.6463 3.7941 0.7682 N 0 0 0 0 0 0 -5.9270 4.6197 0.8679 C 0 0 0 0 0 0 -5.9129 4.7748 2.2740 C 0 0 0 0 0 0 -7.1132 4.9654 2.9859 C 0 0 0 0 0 0 -8.3391 4.9978 2.2977 C 0 0 0 0 0 0 -8.3649 4.8350 0.9009 C 0 0 0 0 0 0 -7.1679 4.6431 0.1838 C 0 0 0 0 0 0 -7.2395 4.4613 -1.1571 F 0 0 0 0 0 0 -9.4931 5.1814 2.9800 F 0 0 0 0 0 0 -4.8820 5.5648 -2.0804 N 0 0 0 0 0 0 -3.9171 5.5478 -3.1910 C 0 0 0 0 0 0 -2.6013 4.8778 -2.6615 C 0 0 0 0 0 0 3.8149 1.0411 2.6746 H 0 0 0 0 0 0 3.0435 2.6137 2.8405 H 0 0 0 0 0 0 2.1944 1.1351 3.3535 H 0 0 0 0 0 0 0.7066 2.9252 2.9384 H 0 0 0 0 0 0 -1.4260 3.9025 2.2484 H 0 0 0 0 0 0 1.2220 1.2288 -0.9741 H 0 0 0 0 0 0 0.5413 1.7834 -3.1231 H 0 0 0 0 0 0 -0.3278 0.3553 -2.5074 H 0 0 0 0 0 0 -1.0048 1.3136 -3.8181 H 0 0 0 0 0 0 -4.9745 4.7510 2.8090 H 0 0 0 0 0 0 -7.0962 5.0861 4.0592 H 0 0 0 0 0 0 -9.3082 4.8509 0.3767 H 0 0 0 0 0 0 -5.8777 5.4793 -2.2428 H 0 0 0 0 0 0 -4.3340 4.9727 -4.0191 H 0 0 0 0 0 0 -3.7283 6.5600 -3.5512 H 0 0 0 0 0 0 -2.3022 4.0414 -3.2925 H 0 0 0 0 0 0 -1.7776 5.5907 -2.6210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03722394 > 55.589 > 8.31088e-05 > 1 > ZINC03722394-756 $$$$ ZINC03722409 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.5141 1.2862 0.1706 C 0 0 0 0 0 0 2.2070 0.7587 0.0010 O 0 0 0 0 0 0 1.1317 1.6055 0.1646 C 0 0 0 0 0 0 -0.1469 1.0444 -0.0128 C 0 0 0 0 0 0 -1.3168 1.8219 0.1311 C 0 0 0 0 0 0 -1.1858 3.1872 0.4591 C 0 0 0 0 0 0 0.0780 3.7783 0.6430 C 0 0 0 0 0 0 1.2389 2.9796 0.4939 C 0 0 0 0 0 0 0.0906 5.1194 0.9615 O 0 0 0 0 0 0 1.3458 5.7533 1.1593 C 0 0 0 0 0 0 -2.6480 1.2285 -0.0588 C 0 0 0 0 0 0 -3.9295 1.8466 -0.0715 C 0 0 0 0 0 0 -4.7890 0.8548 -0.2806 C 0 0 0 0 0 0 -4.1220 -0.3403 -0.4309 N 0 0 0 0 0 0 -2.7888 -0.0900 -0.2642 N 0 0 0 0 0 0 -4.6000 -1.6554 -0.6630 C 0 0 0 0 0 0 -3.9142 -2.7495 -0.0853 C 0 0 0 0 0 0 -4.3664 -4.0675 -0.2907 C 0 0 0 0 0 0 -5.5061 -4.3030 -1.0800 C 0 0 0 0 0 0 -6.1894 -3.2227 -1.6667 C 0 0 0 0 0 0 -5.7414 -1.9026 -1.4657 C 0 0 0 0 0 0 -6.4108 -0.8927 -2.0727 F 0 0 0 0 0 0 -5.9423 -5.5685 -1.2781 F 0 0 0 0 0 0 -6.1100 1.2259 -0.3320 N 0 0 0 0 0 0 -6.1130 2.6946 -0.2513 C 0 0 0 0 0 0 -4.6392 3.1513 0.0308 C 0 0 0 0 0 0 4.2449 0.4941 0.0079 H 0 0 0 0 0 0 3.7210 2.0782 -0.5505 H 0 0 0 0 0 0 3.6619 1.6678 1.1817 H 0 0 0 0 0 0 -0.2247 -0.0034 -0.2653 H 0 0 0 0 0 0 -2.0635 3.8024 0.5777 H 0 0 0 0 0 0 2.2115 3.4205 0.6320 H 0 0 0 0 0 0 1.8936 5.3029 1.9882 H 0 0 0 0 0 0 1.9577 5.7164 0.2571 H 0 0 0 0 0 0 1.1836 6.8029 1.4040 H 0 0 0 0 0 0 -3.0379 -2.5757 0.5228 H 0 0 0 0 0 0 -3.8403 -4.8989 0.1554 H 0 0 0 0 0 0 -7.0582 -3.4074 -2.2798 H 0 0 0 0 0 0 -6.7562 0.7269 -0.9312 H 0 0 0 0 0 0 -6.4679 3.1043 -1.1982 H 0 0 0 0 0 0 -6.7906 3.0352 0.5328 H 0 0 0 0 0 0 -4.5463 3.5910 1.0242 H 0 0 0 0 0 0 -4.2960 3.8800 -0.7041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03722409 > 41.4083 > 7.85067e-05 > 1 > ZINC03722409-757 $$$$ ZINC03722459 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.5526 0.9823 -0.4025 C 0 0 0 0 0 0 -1.9022 1.5698 0.8421 O 0 0 0 0 0 0 -1.5507 2.8834 1.0620 C 0 0 0 0 0 0 -0.8422 3.6864 0.1385 C 0 0 0 0 0 0 -0.5198 5.0197 0.4542 C 0 0 0 0 0 0 -0.9001 5.5865 1.6967 C 0 0 0 0 0 0 -1.6220 4.7852 2.6163 C 0 0 0 0 0 0 -1.9289 3.4474 2.2933 C 0 0 0 0 0 0 -2.0550 5.2886 3.9221 C 0 0 0 0 0 0 -1.8783 4.7008 5.2024 C 0 0 0 0 0 0 -2.4759 5.5332 6.0469 C 0 0 0 0 0 0 -2.9999 6.6144 5.3718 N 0 0 0 0 0 0 -2.7604 6.4231 4.0390 N 0 0 0 0 0 0 -3.7209 7.7451 5.8336 C 0 0 0 0 0 0 -4.7263 8.3044 5.0104 C 0 0 0 0 0 0 -5.4649 9.4236 5.4411 C 0 0 0 0 0 0 -5.2007 9.9965 6.6978 C 0 0 0 0 0 0 -4.1966 9.4542 7.5198 C 0 0 0 0 0 0 -3.4540 8.3357 7.0939 C 0 0 0 0 0 0 -2.4759 7.8629 7.9040 F 0 0 0 0 0 0 -5.9095 11.0717 7.1137 F 0 0 0 0 0 0 -2.4204 5.1595 7.3673 N 0 0 0 0 0 0 -1.5676 3.9602 7.4037 C 0 0 0 0 0 0 -1.2603 3.5549 5.9189 C 0 0 0 0 0 0 -0.5769 6.8766 2.0652 O 0 0 0 0 0 0 0.0156 7.7329 1.1011 C 0 0 0 0 0 0 -1.9070 -0.0481 -0.4258 H 0 0 0 0 0 0 -0.4711 0.9620 -0.5438 H 0 0 0 0 0 0 -2.0172 1.5095 -1.2368 H 0 0 0 0 0 0 -0.5278 3.3024 -0.8194 H 0 0 0 0 0 0 0.0324 5.5873 -0.2779 H 0 0 0 0 0 0 -2.4754 2.8432 3.0023 H 0 0 0 0 0 0 -4.9337 7.8692 4.0432 H 0 0 0 0 0 0 -6.2332 9.8443 4.8090 H 0 0 0 0 0 0 -3.9897 9.9020 8.4797 H 0 0 0 0 0 0 -2.3711 5.8668 8.0902 H 0 0 0 0 0 0 -0.6446 4.1941 7.9363 H 0 0 0 0 0 0 -2.0647 3.1510 7.9404 H 0 0 0 0 0 0 -0.1890 3.4688 5.7355 H 0 0 0 0 0 0 -1.7329 2.6072 5.6596 H 0 0 0 0 0 0 0.1310 8.7282 1.5300 H 0 0 0 0 0 0 1.0072 7.3820 0.8128 H 0 0 0 0 0 0 -0.6099 7.8279 0.2124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03722459 > 52.0873 > 9.07485e-05 > 1 > ZINC03722459-758 $$$$ ZINC03728110 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.3623 -9.9875 -0.4876 C 0 0 0 0 0 0 -2.8443 -8.6610 -0.3398 O 0 0 0 0 0 0 -1.9281 -7.6345 -0.2357 C 0 0 0 0 0 0 -0.5257 -7.8296 -0.2676 C 0 0 0 0 0 0 0.3521 -6.7360 -0.1559 C 0 0 0 0 0 0 -0.1466 -5.4256 -0.0114 C 0 0 0 0 0 0 -1.5456 -5.2332 0.0209 C 0 0 0 0 0 0 -2.4416 -6.3257 -0.0901 C 0 0 0 0 0 0 -3.8150 -6.1919 -0.0642 O 0 0 0 0 0 0 -4.3657 -4.8920 0.0835 C 0 0 0 0 0 0 0.7764 -4.2863 0.1080 C 0 0 0 0 0 0 2.1934 -4.2709 0.2454 C 0 0 0 0 0 0 2.5185 -2.9844 0.3096 C 0 0 0 0 0 0 1.3908 -2.1998 0.2538 N 0 0 0 0 0 0 0.3153 -3.0255 0.0966 N 0 0 0 0 0 0 1.2404 -0.7937 0.2651 C 0 0 0 0 0 0 0.4909 -0.1915 -0.7699 C 0 0 0 0 0 0 0.3228 1.2058 -0.8131 C 0 0 0 0 0 0 0.8996 2.0121 0.1855 C 0 0 0 0 0 0 1.6349 1.4179 1.2291 C 0 0 0 0 0 0 1.8062 0.0195 1.2799 C 0 0 0 0 0 0 2.6751 -0.6451 2.6198 Cl 0 0 0 0 0 0 3.8604 -2.7221 0.4397 N 0 0 0 0 0 0 4.5080 -4.0346 0.5851 C 0 0 0 0 0 0 3.4047 -5.1286 0.3639 C 0 0 0 0 0 0 -1.7756 -10.0991 -1.4003 H 0 0 0 0 0 0 -1.7616 -10.2914 0.3706 H 0 0 0 0 0 0 -3.2088 -10.6707 -0.5551 H 0 0 0 0 0 0 -0.0957 -8.8125 -0.3780 H 0 0 0 0 0 0 1.4155 -6.9137 -0.1865 H 0 0 0 0 0 0 -1.9158 -4.2265 0.1347 H 0 0 0 0 0 0 -5.4533 -4.9614 0.0852 H 0 0 0 0 0 0 -4.0635 -4.4355 1.0270 H 0 0 0 0 0 0 -4.0787 -4.2409 -0.7433 H 0 0 0 0 0 0 0.0469 -0.8111 -1.5361 H 0 0 0 0 0 0 -0.2496 1.6562 -1.6117 H 0 0 0 0 0 0 0.7708 3.0847 0.1570 H 0 0 0 0 0 0 2.0638 2.0364 2.0037 H 0 0 0 0 0 0 4.2169 -1.9001 0.9079 H 0 0 0 0 0 0 4.9343 -4.1149 1.5862 H 0 0 0 0 0 0 5.3224 -4.1422 -0.1327 H 0 0 0 0 0 0 3.3523 -5.8218 1.2038 H 0 0 0 0 0 0 3.5936 -5.6992 -0.5457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 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 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03728110 > 54.5091 > 0.000121521 > 1 > ZINC03728110-759 $$$$ ZINC03728744 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.2820 1.8670 -2.4426 C 0 0 0 0 0 0 3.6123 1.6138 -0.9659 C 0 0 0 0 0 0 2.3825 1.2589 -0.1364 C 0 0 0 0 0 0 2.2131 -0.0839 0.2687 C 0 0 0 0 0 0 1.0871 -0.4735 1.0181 C 0 0 0 0 0 0 0.1128 0.4778 1.3685 C 0 0 0 0 0 0 0.2680 1.8180 0.9688 C 0 0 0 0 0 0 1.3967 2.2203 0.2223 C 0 0 0 0 0 0 1.4854 3.5794 -0.1602 N 0 0 0 0 0 0 0.5854 4.3582 -0.8480 C 0 0 0 0 0 0 1.0674 5.5814 -1.0287 C 0 0 0 0 0 0 2.3422 5.5603 -0.4023 C 0 0 0 0 0 0 2.5606 4.3596 0.1507 N 0 0 0 0 0 0 3.3303 6.6329 -0.2933 C 0 0 0 0 0 0 2.9155 7.8628 0.2573 C 0 0 0 0 0 0 3.8225 8.9274 0.3891 C 0 0 0 0 0 0 5.1528 8.7693 -0.0355 C 0 0 0 0 0 0 5.5739 7.5490 -0.5972 C 0 0 0 0 0 0 4.6674 6.4666 -0.7369 C 0 0 0 0 0 0 5.0171 5.2624 -1.3130 O 0 0 0 0 0 0 6.3891 5.0018 -1.5642 C 0 0 0 0 0 0 3.3038 10.4255 1.0674 Cl 0 0 0 0 0 0 0.1266 6.4207 -1.8183 C 0 0 0 0 0 0 -1.0072 5.3727 -2.1117 C 0 0 0 0 0 0 -0.6429 4.1278 -1.4164 N 0 0 0 0 0 0 2.8132 0.9938 -2.8963 H 0 0 0 0 0 0 2.6039 2.7121 -2.5600 H 0 0 0 0 0 0 4.1867 2.0945 -3.0063 H 0 0 0 0 0 0 4.1191 2.4772 -0.5362 H 0 0 0 0 0 0 4.3368 0.8019 -0.8996 H 0 0 0 0 0 0 2.9497 -0.8277 0.0021 H 0 0 0 0 0 0 0.9713 -1.5037 1.3228 H 0 0 0 0 0 0 -0.7522 0.1817 1.9439 H 0 0 0 0 0 0 -0.4816 2.5470 1.2409 H 0 0 0 0 0 0 1.8953 7.9846 0.5899 H 0 0 0 0 0 0 5.8494 9.5884 0.0652 H 0 0 0 0 0 0 6.5993 7.4721 -0.9233 H 0 0 0 0 0 0 6.4988 3.9747 -1.9123 H 0 0 0 0 0 0 6.7827 5.6572 -2.3419 H 0 0 0 0 0 0 6.9891 5.1090 -0.6594 H 0 0 0 0 0 0 -0.2518 7.2669 -1.2443 H 0 0 0 0 0 0 0.5731 6.7991 -2.7381 H 0 0 0 0 0 0 -1.0887 5.1811 -3.1827 H 0 0 0 0 0 0 -1.9762 5.7327 -1.7630 H 0 0 0 0 0 0 -1.0877 3.2396 -1.5999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03728744 > 57.2895 > 7.85106e-05 > 1 > ZINC03728744-760 $$$$ ZINC03728861 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.6096 -1.1477 1.2833 C 0 0 0 0 0 0 -3.3277 -1.4151 0.5131 C 0 0 0 0 0 0 -3.2783 -2.5362 -0.3415 C 0 0 0 0 0 0 -2.1188 -2.8175 -1.0835 C 0 0 0 0 0 0 -1.0019 -1.9711 -0.9816 C 0 0 0 0 0 0 -1.0324 -0.8424 -0.1361 C 0 0 0 0 0 0 -2.1967 -0.5640 0.6342 C 0 0 0 0 0 0 -2.2293 0.6309 1.5838 C 0 0 0 0 0 0 0.1205 -0.0206 -0.0911 N 0 0 0 0 0 0 1.4382 -0.3597 0.1064 C 0 0 0 0 0 0 2.2071 0.7222 0.0925 C 0 0 0 0 0 0 1.3095 1.7990 -0.1397 C 0 0 0 0 0 0 0.0621 1.3303 -0.2811 N 0 0 0 0 0 0 1.6018 3.2281 -0.2608 C 0 0 0 0 0 0 2.6212 3.6189 -1.1534 C 0 0 0 0 0 0 2.9469 4.9755 -1.3168 C 0 0 0 0 0 0 2.2564 5.9536 -0.5815 C 0 0 0 0 0 0 1.2449 5.5740 0.3209 C 0 0 0 0 0 0 0.9068 4.2072 0.4958 C 0 0 0 0 0 0 -0.0504 3.7810 1.3938 O 0 0 0 0 0 0 -0.9116 4.7461 1.9776 C 0 0 0 0 0 0 4.1933 5.4387 -2.4147 Cl 0 0 0 0 0 0 3.6306 0.3753 0.3513 C 0 0 0 0 0 0 3.5058 -1.1741 0.5822 C 0 0 0 0 0 0 2.0981 -1.5380 0.3551 N 0 0 0 0 0 0 -4.9341 -0.1162 1.1433 H 0 0 0 0 0 0 -5.4195 -1.7951 0.9463 H 0 0 0 0 0 0 -4.4587 -1.3272 2.3479 H 0 0 0 0 0 0 -4.1344 -3.1888 -0.4355 H 0 0 0 0 0 0 -2.0891 -3.6762 -1.7380 H 0 0 0 0 0 0 -0.1175 -2.1816 -1.5654 H 0 0 0 0 0 0 -2.4906 1.5352 1.0337 H 0 0 0 0 0 0 -2.9389 0.5057 2.3991 H 0 0 0 0 0 0 -1.2558 0.7911 2.0473 H 0 0 0 0 0 0 3.1496 2.8705 -1.7250 H 0 0 0 0 0 0 2.5078 6.9965 -0.7063 H 0 0 0 0 0 0 0.7484 6.3537 0.8768 H 0 0 0 0 0 0 -1.6789 4.2345 2.5584 H 0 0 0 0 0 0 -0.3688 5.4046 2.6566 H 0 0 0 0 0 0 -1.4173 5.3435 1.2177 H 0 0 0 0 0 0 4.2712 0.6003 -0.5017 H 0 0 0 0 0 0 4.0332 0.8821 1.2287 H 0 0 0 0 0 0 4.1555 -1.7273 -0.0974 H 0 0 0 0 0 0 3.7897 -1.4369 1.6023 H 0 0 0 0 0 0 1.7029 -2.4244 0.6352 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 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03728861 > 56.7667 > 0.000106846 > 1 > ZINC03728861-761 $$$$ ZINC03734353 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.0803 2.0633 -1.2161 C 0 0 0 0 0 0 -6.7501 3.0259 -0.2478 C 0 0 0 0 0 0 -8.1544 2.9777 -0.1086 C 0 0 0 0 0 0 -8.8174 3.8649 0.7601 C 0 0 0 0 0 0 -8.0805 4.8089 1.4970 C 0 0 0 0 0 0 -6.6814 4.8632 1.3683 C 0 0 0 0 0 0 -6.0050 3.9753 0.5043 C 0 0 0 0 0 0 -4.5948 4.0712 0.4174 N 0 0 0 0 0 0 -3.7924 5.1759 0.2518 C 0 0 0 0 0 0 -2.5137 4.8233 0.2065 C 0 0 0 0 0 0 -2.5235 3.4109 0.3608 C 0 0 0 0 0 0 -3.7827 2.9796 0.5202 N 0 0 0 0 0 0 -1.3918 2.4814 0.3918 C 0 0 0 0 0 0 -0.3359 2.7483 1.2865 C 0 0 0 0 0 0 0.7773 1.8921 1.3644 C 0 0 0 0 0 0 0.8525 0.7495 0.5340 C 0 0 0 0 0 0 -0.1991 0.4928 -0.3673 C 0 0 0 0 0 0 -1.3282 1.3472 -0.4556 C 0 0 0 0 0 0 -2.3604 1.1415 -1.3498 O 0 0 0 0 0 0 -2.4055 -0.0848 -2.0626 C 0 0 0 0 0 0 1.9016 -0.1442 0.5384 O 0 0 0 0 0 0 2.9637 0.0729 1.4556 C 0 0 0 0 0 0 -1.6357 6.0038 -0.0142 C 0 0 0 0 0 0 -2.7154 7.1387 -0.1399 C 0 0 0 0 0 0 -4.0308 6.5181 0.0851 N 0 0 0 0 0 0 -8.8924 5.9005 2.5573 Cl 0 0 0 0 0 0 -5.5771 1.2664 -0.6673 H 0 0 0 0 0 0 -6.8023 1.6060 -1.8922 H 0 0 0 0 0 0 -5.3355 2.5784 -1.8236 H 0 0 0 0 0 0 -8.7324 2.2589 -0.6711 H 0 0 0 0 0 0 -9.8920 3.8232 0.8613 H 0 0 0 0 0 0 -6.1229 5.5859 1.9447 H 0 0 0 0 0 0 -0.3890 3.6155 1.9280 H 0 0 0 0 0 0 1.5573 2.1340 2.0697 H 0 0 0 0 0 0 -0.1069 -0.3788 -0.9956 H 0 0 0 0 0 0 -1.5737 -0.1687 -2.7630 H 0 0 0 0 0 0 -2.3998 -0.9411 -1.3867 H 0 0 0 0 0 0 -3.3284 -0.1282 -2.6408 H 0 0 0 0 0 0 3.4689 1.0203 1.2633 H 0 0 0 0 0 0 2.6098 0.0537 2.4873 H 0 0 0 0 0 0 3.7015 -0.7218 1.3459 H 0 0 0 0 0 0 -1.0365 5.9160 -0.9209 H 0 0 0 0 0 0 -0.9654 6.1825 0.8267 H 0 0 0 0 0 0 -2.6892 7.5893 -1.1332 H 0 0 0 0 0 0 -2.5405 7.9306 0.5897 H 0 0 0 0 0 0 -4.9027 6.9875 -0.1140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03734353 > 62.5429 > 7.18298e-05 > 1 > ZINC03734353-762 $$$$ ZINC03734363 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.3126 2.5624 -1.9130 C 0 0 0 0 0 0 -2.8151 3.4477 -0.7819 C 0 0 0 0 0 0 -3.1928 4.8082 -0.7714 C 0 0 0 0 0 0 -2.7368 5.6685 0.2450 C 0 0 0 0 0 0 -1.8983 5.1747 1.2599 C 0 0 0 0 0 0 -1.5193 3.8206 1.2605 C 0 0 0 0 0 0 -1.9740 2.9472 0.2491 C 0 0 0 0 0 0 -1.5642 1.5926 0.3041 N 0 0 0 0 0 0 -0.3116 1.0574 0.4831 C 0 0 0 0 0 0 -0.3630 -0.2697 0.4816 C 0 0 0 0 0 0 -1.7414 -0.5810 0.3050 C 0 0 0 0 0 0 -2.4466 0.5570 0.2043 N 0 0 0 0 0 0 -2.4110 -1.8891 0.2218 C 0 0 0 0 0 0 -1.6674 -3.0845 0.3277 C 0 0 0 0 0 0 -2.3009 -4.3407 0.2477 C 0 0 0 0 0 0 -3.7019 -4.4269 0.0590 C 0 0 0 0 0 0 -4.4433 -3.2348 -0.0460 C 0 0 0 0 0 0 -3.8086 -1.9802 0.0343 C 0 0 0 0 0 0 -4.4033 -5.6091 -0.0307 O 0 0 0 0 0 0 -3.6809 -6.8265 0.0787 C 0 0 0 0 0 0 0.9984 -0.8526 0.6502 C 0 0 0 0 0 0 1.8669 0.4541 0.7224 C 0 0 0 0 0 0 0.9432 1.5945 0.6311 N 0 0 0 0 0 0 -1.3340 6.2290 2.5027 Cl 0 0 0 0 0 0 -4.1054 1.9050 -1.5549 H 0 0 0 0 0 0 -3.7090 3.1523 -2.7393 H 0 0 0 0 0 0 -2.5050 1.9430 -2.3043 H 0 0 0 0 0 0 -3.8344 5.2011 -1.5467 H 0 0 0 0 0 0 -3.0287 6.7086 0.2469 H 0 0 0 0 0 0 -0.8821 3.4484 2.0491 H 0 0 0 0 0 0 -0.5994 -3.0483 0.4723 H 0 0 0 0 0 0 -1.6881 -5.2244 0.3345 H 0 0 0 0 0 0 -5.5127 -3.2841 -0.1891 H 0 0 0 0 0 0 -4.4041 -1.0824 -0.0485 H 0 0 0 0 0 0 -2.9422 -6.9245 -0.7179 H 0 0 0 0 0 0 -3.1840 -6.9095 1.0462 H 0 0 0 0 0 0 -4.3728 -7.6641 -0.0090 H 0 0 0 0 0 0 1.0872 -1.4386 1.5654 H 0 0 0 0 0 0 1.2921 -1.4796 -0.1920 H 0 0 0 0 0 0 2.4298 0.5000 1.6558 H 0 0 0 0 0 0 2.5822 0.4920 -0.1006 H 0 0 0 0 0 0 1.2535 2.5515 0.5406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 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 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03734363 > 47.9747 > 0.000114727 > 1 > ZINC03734363-763 $$$$ ZINC03734368 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.8283 -0.9391 -1.0546 C 0 0 0 0 0 0 3.0579 -1.9674 -0.2424 C 0 0 0 0 0 0 3.5351 -3.2958 -0.2063 C 0 0 0 0 0 0 2.8413 -4.2852 0.5155 C 0 0 0 0 0 0 1.6631 -3.9536 1.2074 C 0 0 0 0 0 0 1.1814 -2.6329 1.1808 C 0 0 0 0 0 0 1.8709 -1.6310 0.4642 C 0 0 0 0 0 0 1.3414 -0.3173 0.4781 N 0 0 0 0 0 0 0.0571 0.1178 0.2567 C 0 0 0 0 0 0 -0.0179 1.4386 0.3732 C 0 0 0 0 0 0 1.3042 1.8516 0.7034 C 0 0 0 0 0 0 2.1049 0.7760 0.7658 N 0 0 0 0 0 0 1.8368 3.1990 0.9514 C 0 0 0 0 0 0 0.9802 4.3190 0.9292 C 0 0 0 0 0 0 1.4677 5.6186 1.1610 C 0 0 0 0 0 0 2.8489 5.7987 1.4209 C 0 0 0 0 0 0 3.7285 4.6881 1.4483 C 0 0 0 0 0 0 3.2097 3.4011 1.2129 C 0 0 0 0 0 0 5.0827 4.7743 1.6920 O 0 0 0 0 0 0 5.6426 6.0532 1.9495 C 0 0 0 0 0 0 0.5437 6.6406 1.1159 O 0 0 0 0 0 0 0.9932 7.9664 1.3536 C 0 0 0 0 0 0 -1.4043 1.9162 0.1062 C 0 0 0 0 0 0 -2.1196 0.5585 -0.2278 C 0 0 0 0 0 0 -1.1183 -0.5081 -0.0779 N 0 0 0 0 0 0 0.8086 -5.1660 2.0875 Cl 0 0 0 0 0 0 4.3851 -0.2766 -0.3911 H 0 0 0 0 0 0 4.5375 -1.4132 -1.7329 H 0 0 0 0 0 0 3.1500 -0.3317 -1.6544 H 0 0 0 0 0 0 4.4378 -3.5645 -0.7356 H 0 0 0 0 0 0 3.2113 -5.2998 0.5384 H 0 0 0 0 0 0 0.2804 -2.3858 1.7228 H 0 0 0 0 0 0 -0.0726 4.1921 0.7335 H 0 0 0 0 0 0 3.2341 6.7884 1.5990 H 0 0 0 0 0 0 3.8833 2.5565 1.2351 H 0 0 0 0 0 0 6.7125 5.9472 2.1283 H 0 0 0 0 0 0 5.5159 6.7226 1.0977 H 0 0 0 0 0 0 5.2039 6.5089 2.8382 H 0 0 0 0 0 0 0.1469 8.6501 1.2874 H 0 0 0 0 0 0 1.4221 8.0692 2.3513 H 0 0 0 0 0 0 1.7270 8.2780 0.6091 H 0 0 0 0 0 0 -1.8516 2.3959 0.9773 H 0 0 0 0 0 0 -1.4535 2.6102 -0.7333 H 0 0 0 0 0 0 -2.5039 0.5624 -1.2489 H 0 0 0 0 0 0 -2.9607 0.3824 0.4444 H 0 0 0 0 0 0 -1.2865 -1.4661 -0.3503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03734368 > 45.8617 > 6.54544e-05 > 1 > ZINC03734368-764 $$$$ ZINC03734464 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.1248 0.0473 3.0922 C 0 0 0 0 0 0 5.4207 1.0527 1.9913 C 0 0 0 0 0 0 6.5284 1.9152 2.1423 C 0 0 0 0 0 0 6.8253 2.8762 1.1577 C 0 0 0 0 0 0 6.0157 2.9828 0.0131 C 0 0 0 0 0 0 4.9123 2.1264 -0.1485 C 0 0 0 0 0 0 4.6075 1.1556 0.8298 C 0 0 0 0 0 0 3.4878 0.3167 0.6108 N 0 0 0 0 0 0 2.2034 0.6383 0.2446 C 0 0 0 0 0 0 1.4578 -0.4555 0.1364 C 0 0 0 0 0 0 2.3409 -1.5305 0.4408 C 0 0 0 0 0 0 3.5596 -1.0412 0.7198 N 0 0 0 0 0 0 2.0852 -2.9789 0.4852 C 0 0 0 0 0 0 0.7957 -3.4852 0.2249 C 0 0 0 0 0 0 0.5456 -4.8689 0.2679 C 0 0 0 0 0 0 1.5857 -5.7804 0.5731 C 0 0 0 0 0 0 2.8839 -5.2866 0.8345 C 0 0 0 0 0 0 3.1214 -3.8901 0.7882 C 0 0 0 0 0 0 3.8604 -6.2173 1.1257 O 0 0 0 0 0 0 5.1815 -5.7588 1.3698 C 0 0 0 0 0 0 1.4098 -7.1476 0.6325 O 0 0 0 0 0 0 0.1200 -7.6774 0.3689 C 0 0 0 0 0 0 0.0576 -0.1066 -0.2374 C 0 0 0 0 0 0 0.1544 1.4598 -0.2978 C 0 0 0 0 0 0 1.5484 1.8199 0.0006 N 0 0 0 0 0 0 6.3748 4.1637 -1.1915 Cl 0 0 0 0 0 0 5.4144 -0.9546 2.7742 H 0 0 0 0 0 0 5.6685 0.2829 4.0070 H 0 0 0 0 0 0 4.0610 0.0365 3.3314 H 0 0 0 0 0 0 7.1569 1.8461 3.0184 H 0 0 0 0 0 0 7.6737 3.5338 1.2797 H 0 0 0 0 0 0 4.3012 2.2099 -1.0353 H 0 0 0 0 0 0 -0.0159 -2.8151 -0.0101 H 0 0 0 0 0 0 -0.4576 -5.2071 0.0621 H 0 0 0 0 0 0 4.1048 -3.4927 0.9843 H 0 0 0 0 0 0 5.8265 -6.6140 1.5709 H 0 0 0 0 0 0 5.5889 -5.2357 0.5036 H 0 0 0 0 0 0 5.2217 -5.1041 2.2414 H 0 0 0 0 0 0 0.1546 -8.7634 0.4541 H 0 0 0 0 0 0 -0.6150 -7.3141 1.0883 H 0 0 0 0 0 0 -0.2109 -7.4369 -0.6423 H 0 0 0 0 0 0 -0.6678 -0.4313 0.5090 H 0 0 0 0 0 0 -0.2294 -0.5237 -1.2031 H 0 0 0 0 0 0 -0.1269 1.8325 -1.2838 H 0 0 0 0 0 0 -0.5107 1.9197 0.4347 H 0 0 0 0 0 0 1.8575 2.7728 0.1314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03734464 > 50.2584 > 7.53525e-05 > 1 > ZINC03734464-765 $$$$ ZINC03734512 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.2238 -0.3316 9.6686 C 0 0 0 0 0 0 -0.4348 1.0418 10.2867 C 0 0 0 0 0 0 -0.3595 1.1707 11.6907 C 0 0 0 0 0 0 -0.5695 2.4190 12.3061 C 0 0 0 0 0 0 -0.8572 3.5498 11.5214 C 0 0 0 0 0 0 -0.9311 3.4331 10.1221 C 0 0 0 0 0 0 -0.7177 2.1875 9.4933 C 0 0 0 0 0 0 -0.7997 2.1290 8.0808 N 0 0 0 0 0 0 -1.7549 2.6324 7.2290 C 0 0 0 0 0 0 -1.4556 2.3462 5.9681 C 0 0 0 0 0 0 -0.2345 1.6228 6.0416 C 0 0 0 0 0 0 0.1611 1.5299 7.3195 N 0 0 0 0 0 0 0.5657 1.0591 4.9518 C 0 0 0 0 0 0 0.8475 1.8862 3.8451 C 0 0 0 0 0 0 1.6088 1.4237 2.7572 C 0 0 0 0 0 0 2.0913 0.0947 2.7844 C 0 0 0 0 0 0 1.8065 -0.7444 3.8780 C 0 0 0 0 0 0 1.0380 -0.2775 4.9737 C 0 0 0 0 0 0 0.7028 -1.0752 6.0493 O 0 0 0 0 0 0 1.3436 -2.3337 6.1878 C 0 0 0 0 0 0 1.8312 2.3115 1.7277 O 0 0 0 0 0 0 2.6236 1.8806 0.6310 C 0 0 0 0 0 0 -2.4981 2.8557 5.0369 C 0 0 0 0 0 0 -3.5129 3.4786 6.0623 C 0 0 0 0 0 0 -2.9339 3.3142 7.4053 N 0 0 0 0 0 0 -1.1203 5.0788 12.2749 Cl 0 0 0 0 0 0 0.7588 -0.3860 9.1985 H 0 0 0 0 0 0 -0.2869 -1.1226 10.4155 H 0 0 0 0 0 0 -0.9759 -0.5338 8.9052 H 0 0 0 0 0 0 -0.1418 0.3092 12.3052 H 0 0 0 0 0 0 -0.5113 2.5107 13.3808 H 0 0 0 0 0 0 -1.1439 4.3088 9.5268 H 0 0 0 0 0 0 0.4805 2.9018 3.8356 H 0 0 0 0 0 0 2.6784 -0.3099 1.9748 H 0 0 0 0 0 0 2.1844 -1.7541 3.8459 H 0 0 0 0 0 0 1.0432 -3.0221 5.3972 H 0 0 0 0 0 0 2.4297 -2.2319 6.1890 H 0 0 0 0 0 0 1.0537 -2.7787 7.1396 H 0 0 0 0 0 0 2.1630 1.0380 0.1135 H 0 0 0 0 0 0 3.6294 1.6041 0.9501 H 0 0 0 0 0 0 2.7183 2.6957 -0.0864 H 0 0 0 0 0 0 -2.1081 3.6100 4.3530 H 0 0 0 0 0 0 -2.9571 2.0610 4.4482 H 0 0 0 0 0 0 -3.6846 4.5352 5.8519 H 0 0 0 0 0 0 -4.4759 2.9683 6.0130 H 0 0 0 0 0 0 -3.4495 3.4949 8.2548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 21 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 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03734512 > 56.1988 > 0.000100356 > 1 > ZINC03734512-766 $$$$ ZINC03734558 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.2913 -1.9624 0.5943 C 0 0 0 0 0 0 0.7889 -0.9858 -0.4642 C 0 0 0 0 0 0 1.6529 -0.5067 -1.4880 C 0 0 0 0 0 0 1.1745 0.4247 -2.4345 C 0 0 0 0 0 0 -0.1573 0.8724 -2.3867 C 0 0 0 0 0 0 -1.0202 0.3851 -1.3899 C 0 0 0 0 0 0 -0.5561 -0.5389 -0.4344 C 0 0 0 0 0 0 -1.6720 -1.1048 0.7589 Cl 0 0 0 0 0 0 2.9960 -0.9366 -1.6066 N 0 0 0 0 0 0 4.1518 -0.2019 -1.7078 C 0 0 0 0 0 0 5.2077 -1.0011 -1.8075 C 0 0 0 0 0 0 4.6705 -2.3200 -1.7874 C 0 0 0 0 0 0 3.3344 -2.2565 -1.6703 N 0 0 0 0 0 0 5.3564 -3.6197 -1.8648 C 0 0 0 0 0 0 6.7592 -3.6851 -1.9980 C 0 0 0 0 0 0 7.4208 -4.9267 -2.0714 C 0 0 0 0 0 0 6.6987 -6.1418 -2.0127 C 0 0 0 0 0 0 5.2922 -6.0723 -1.8793 C 0 0 0 0 0 0 4.6316 -4.8303 -1.8072 C 0 0 0 0 0 0 7.3376 -7.3395 -2.0824 N 0 0 0 0 0 0 6.6940 -8.6014 -1.7242 C 0 0 0 0 0 0 8.7229 -7.4752 -2.5260 C 0 0 0 0 0 0 6.4668 -0.2071 -1.8827 C 0 0 0 0 0 0 5.8972 1.2518 -1.7626 C 0 0 0 0 0 0 4.4324 1.1418 -1.6925 N 0 0 0 0 0 0 1.1900 -2.9859 0.2332 H 0 0 0 0 0 0 2.3406 -1.7873 0.8305 H 0 0 0 0 0 0 0.7469 -1.8734 1.5332 H 0 0 0 0 0 0 1.8325 0.7871 -3.2118 H 0 0 0 0 0 0 -0.5189 1.5796 -3.1189 H 0 0 0 0 0 0 -2.0470 0.7189 -1.3555 H 0 0 0 0 0 0 7.3443 -2.7808 -2.0440 H 0 0 0 0 0 0 8.4957 -4.9250 -2.1631 H 0 0 0 0 0 0 4.6918 -6.9678 -1.8406 H 0 0 0 0 0 0 3.5559 -4.8125 -1.7089 H 0 0 0 0 0 0 6.0195 -8.9240 -2.5183 H 0 0 0 0 0 0 7.4191 -9.3981 -1.5540 H 0 0 0 0 0 0 6.1172 -8.4946 -0.8044 H 0 0 0 0 0 0 9.4083 -7.1695 -1.7345 H 0 0 0 0 0 0 8.9658 -8.5017 -2.8036 H 0 0 0 0 0 0 8.9110 -6.8557 -3.4040 H 0 0 0 0 0 0 7.1549 -0.4346 -1.0681 H 0 0 0 0 0 0 6.9902 -0.3515 -2.8282 H 0 0 0 0 0 0 6.2720 1.7421 -0.8629 H 0 0 0 0 0 0 6.1897 1.8597 -2.6200 H 0 0 0 0 0 0 3.8295 1.9190 -1.4627 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 9 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03734558 > 48.8275 > 6.2139e-05 > 1 > ZINC03734558-767 $$$$ ZINC03734563 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.0013 2.1728 -1.2832 C 0 0 0 0 0 0 -6.7078 3.0823 -0.2816 C 0 0 0 0 0 0 -5.9874 4.0735 0.4423 C 0 0 0 0 0 0 -6.6687 4.9273 1.3362 C 0 0 0 0 0 0 -8.0545 4.7966 1.5333 C 0 0 0 0 0 0 -8.7662 3.8047 0.8366 C 0 0 0 0 0 0 -8.1024 2.9499 -0.0639 C 0 0 0 0 0 0 -9.0376 1.7468 -0.8812 Cl 0 0 0 0 0 0 -4.5884 4.2395 0.3060 N 0 0 0 0 0 0 -3.8510 5.3746 0.0648 C 0 0 0 0 0 0 -2.5584 5.0840 -0.0127 C 0 0 0 0 0 0 -2.4899 3.6819 0.2081 C 0 0 0 0 0 0 -3.7187 3.1963 0.4346 N 0 0 0 0 0 0 -1.3123 2.8115 0.2356 C 0 0 0 0 0 0 -0.2404 3.1665 1.0791 C 0 0 0 0 0 0 0.9160 2.3688 1.1502 C 0 0 0 0 0 0 1.0187 1.1973 0.3642 C 0 0 0 0 0 0 -0.0497 0.8525 -0.4867 C 0 0 0 0 0 0 -1.2220 1.6472 -0.5672 C 0 0 0 0 0 0 -2.2729 1.3553 -1.4143 O 0 0 0 0 0 0 -2.2947 0.0894 -2.0553 C 0 0 0 0 0 0 2.1104 0.3562 0.3657 O 0 0 0 0 0 0 3.1915 0.6620 1.2342 C 0 0 0 0 0 0 -1.7521 6.2932 -0.3287 C 0 0 0 0 0 0 -2.8952 7.3601 -0.4852 C 0 0 0 0 0 0 -4.1663 6.6920 -0.1615 N 0 0 0 0 0 0 -5.5733 1.3130 -0.7673 H 0 0 0 0 0 0 -6.6691 1.8090 -2.0622 H 0 0 0 0 0 0 -5.1923 2.6966 -1.7922 H 0 0 0 0 0 0 -6.1195 5.6796 1.8847 H 0 0 0 0 0 0 -8.5684 5.4485 2.2245 H 0 0 0 0 0 0 -9.8294 3.6944 0.9924 H 0 0 0 0 0 0 -0.3142 4.0564 1.6866 H 0 0 0 0 0 0 1.7072 2.6773 1.8158 H 0 0 0 0 0 0 0.0633 -0.0388 -1.0831 H 0 0 0 0 0 0 -2.2248 -0.7260 -1.3339 H 0 0 0 0 0 0 -3.2377 -0.0242 -2.5898 H 0 0 0 0 0 0 -1.4893 -0.0008 -2.7851 H 0 0 0 0 0 0 3.6424 1.6236 0.9859 H 0 0 0 0 0 0 2.8748 0.6688 2.2781 H 0 0 0 0 0 0 3.9634 -0.1003 1.1295 H 0 0 0 0 0 0 -1.1739 6.1839 -1.2466 H 0 0 0 0 0 0 -1.0699 6.5558 0.4800 H 0 0 0 0 0 0 -2.9335 7.7369 -1.5083 H 0 0 0 0 0 0 -2.7330 8.2116 0.1772 H 0 0 0 0 0 0 -5.0669 7.0761 -0.4099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 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 9 13 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 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 22 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03734563 > 64.861 > 0.000115872 > 1 > ZINC03734563-768 $$$$ ZINC03734578 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.2397 -1.6130 2.6436 C 0 0 0 0 0 0 4.1746 -2.3461 1.6868 C 0 0 0 0 0 0 4.4483 -1.8289 0.3899 C 0 0 0 0 0 0 5.3449 -2.5070 -0.4637 C 0 0 0 0 0 0 5.9596 -3.7020 -0.0509 C 0 0 0 0 0 0 5.6754 -4.2276 1.2214 C 0 0 0 0 0 0 4.7886 -3.5595 2.0871 C 0 0 0 0 0 0 4.4770 -4.2652 3.6345 Cl 0 0 0 0 0 0 3.8441 -0.6446 -0.0958 N 0 0 0 0 0 0 4.4150 0.4705 -0.6586 C 0 0 0 0 0 0 3.4839 1.3593 -0.9849 C 0 0 0 0 0 0 2.2507 0.7479 -0.6191 C 0 0 0 0 0 0 2.4922 -0.4623 -0.0903 N 0 0 0 0 0 0 0.8761 1.2544 -0.7379 C 0 0 0 0 0 0 -0.2178 0.5106 -0.2437 C 0 0 0 0 0 0 -1.5369 0.9899 -0.3501 C 0 0 0 0 0 0 -1.7638 2.2451 -0.9672 C 0 0 0 0 0 0 -0.6808 3.0077 -1.4704 C 0 0 0 0 0 0 0.6262 2.5008 -1.3483 C 0 0 0 0 0 0 -0.8109 4.2354 -2.0838 O 0 0 0 0 0 0 -2.1140 4.7798 -2.2318 C 0 0 0 0 0 0 -2.5308 0.1858 0.1657 O 0 0 0 0 0 0 -3.8760 0.6294 0.0710 C 0 0 0 0 0 0 4.1029 2.5862 -1.5618 C 0 0 0 0 0 0 5.6265 2.2202 -1.4542 C 0 0 0 0 0 0 5.7084 0.8565 -0.9095 N 0 0 0 0 0 0 2.2086 -1.9153 2.4597 H 0 0 0 0 0 0 3.4747 -1.8107 3.6882 H 0 0 0 0 0 0 3.3056 -0.5331 2.5135 H 0 0 0 0 0 0 5.5511 -2.1128 -1.4489 H 0 0 0 0 0 0 6.6389 -4.2198 -0.7123 H 0 0 0 0 0 0 6.1378 -5.1508 1.5389 H 0 0 0 0 0 0 -0.0487 -0.4472 0.2274 H 0 0 0 0 0 0 -2.7685 2.6224 -1.0542 H 0 0 0 0 0 0 1.4437 3.0879 -1.7356 H 0 0 0 0 0 0 -2.0455 5.7446 -2.7342 H 0 0 0 0 0 0 -2.7484 4.1354 -2.8419 H 0 0 0 0 0 0 -2.5891 4.9457 -1.2640 H 0 0 0 0 0 0 -4.5324 -0.1169 0.5182 H 0 0 0 0 0 0 -4.0260 1.5654 0.6107 H 0 0 0 0 0 0 -4.1817 0.7563 -0.9684 H 0 0 0 0 0 0 3.8072 2.7493 -2.5986 H 0 0 0 0 0 0 3.8662 3.4840 -0.9900 H 0 0 0 0 0 0 6.1456 2.9123 -0.7895 H 0 0 0 0 0 0 6.1120 2.2676 -2.4300 H 0 0 0 0 0 0 6.5717 0.4387 -0.5927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 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 9 13 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 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 22 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03734578 > 48.2215 > 4.50856e-05 > 1 > ZINC03734578-769 $$$$ ZINC03739970 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.0524 -0.1030 3.0692 C 0 0 0 0 0 0 5.3919 0.9508 2.0199 C 0 0 0 0 0 0 4.5985 1.1007 0.8483 C 0 0 0 0 0 0 4.9115 2.1075 -0.0900 C 0 0 0 0 0 0 6.0139 2.9560 0.1128 C 0 0 0 0 0 0 6.8132 2.7971 1.2581 C 0 0 0 0 0 0 6.5100 1.8020 2.2068 C 0 0 0 0 0 0 7.5395 1.6549 3.5881 Cl 0 0 0 0 0 0 3.4915 0.2631 0.5719 N 0 0 0 0 0 0 2.1996 0.5886 0.2385 C 0 0 0 0 0 0 1.4720 -0.5076 0.0576 C 0 0 0 0 0 0 2.3765 -1.5865 0.2734 C 0 0 0 0 0 0 3.5900 -1.0972 0.5752 N 0 0 0 0 0 0 2.1435 -3.0372 0.2159 C 0 0 0 0 0 0 0.8988 -3.5433 -0.2139 C 0 0 0 0 0 0 0.6738 -4.9306 -0.2626 C 0 0 0 0 0 0 1.6906 -5.8250 0.1187 C 0 0 0 0 0 0 2.9494 -5.3483 0.5538 C 0 0 0 0 0 0 3.1563 -3.9486 0.5954 C 0 0 0 0 0 0 3.9328 -6.2124 0.9215 N 0 0 0 0 0 0 5.3276 -5.8033 1.0725 C 0 0 0 0 0 0 3.6866 -7.6253 1.1991 C 0 0 0 0 0 0 0.0598 -0.1576 -0.2649 C 0 0 0 0 0 0 0.1234 1.4096 -0.1814 C 0 0 0 0 0 0 1.5204 1.7735 0.0988 N 0 0 0 0 0 0 5.5163 -1.0534 2.8051 H 0 0 0 0 0 0 5.3889 0.1786 4.0657 H 0 0 0 0 0 0 3.9762 -0.2586 3.1419 H 0 0 0 0 0 0 4.3079 2.2195 -0.9797 H 0 0 0 0 0 0 6.2522 3.7196 -0.6132 H 0 0 0 0 0 0 7.6672 3.4403 1.4130 H 0 0 0 0 0 0 0.1088 -2.8720 -0.5123 H 0 0 0 0 0 0 -0.2798 -5.3124 -0.5961 H 0 0 0 0 0 0 1.4875 -6.8830 0.0592 H 0 0 0 0 0 0 4.1008 -3.5510 0.9330 H 0 0 0 0 0 0 5.4666 -5.2608 2.0084 H 0 0 0 0 0 0 6.0079 -6.6556 1.0726 H 0 0 0 0 0 0 5.6318 -5.1534 0.2506 H 0 0 0 0 0 0 3.5675 -8.1813 0.2684 H 0 0 0 0 0 0 4.5031 -8.0804 1.7610 H 0 0 0 0 0 0 2.7816 -7.7512 1.7950 H 0 0 0 0 0 0 -0.6490 -0.5680 0.4548 H 0 0 0 0 0 0 -0.2297 -0.4884 -1.2626 H 0 0 0 0 0 0 -0.2074 1.8672 -1.1149 H 0 0 0 0 0 0 -0.5191 1.7816 0.6181 H 0 0 0 0 0 0 1.8058 2.7051 0.3653 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 9 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03739970 > 45.8755 > 5.70323e-05 > 1 > ZINC03739970-770 $$$$ ZINC03740314 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.1514 -2.6533 2.6679 C 0 0 0 0 0 0 -0.1764 -1.9685 1.3172 C 0 0 0 0 0 0 0.8585 -2.1937 0.3895 C 0 0 0 0 0 0 0.8308 -1.5535 -0.8632 C 0 0 0 0 0 0 -0.2269 -0.6833 -1.2051 C 0 0 0 0 0 0 -1.2771 -0.4626 -0.2738 C 0 0 0 0 0 0 -1.2396 -1.1068 0.9819 C 0 0 0 0 0 0 -2.4571 0.4400 -0.5940 C 0 0 0 0 0 0 -0.1992 -0.0671 -2.4810 N 0 0 0 0 0 0 0.0197 -0.6223 -3.7201 C 0 0 0 0 0 0 -0.0406 0.3053 -4.6674 C 0 0 0 0 0 0 -0.2763 1.5188 -3.9677 C 0 0 0 0 0 0 -0.3838 1.2755 -2.6538 N 0 0 0 0 0 0 -0.4632 2.8657 -4.5081 C 0 0 0 0 0 0 -1.4509 3.0466 -5.4981 C 0 0 0 0 0 0 -1.6822 4.3162 -6.0531 C 0 0 0 0 0 0 -0.9207 5.4161 -5.6235 C 0 0 0 0 0 0 0.0751 5.2446 -4.6433 C 0 0 0 0 0 0 0.3189 3.9673 -4.0757 C 0 0 0 0 0 0 1.3041 3.7376 -3.1380 O 0 0 0 0 0 0 1.9566 4.8521 -2.5494 C 0 0 0 0 0 0 -2.8962 4.5232 -7.2601 Cl 0 0 0 0 0 0 0.1475 -0.2892 -6.0184 C 0 0 0 0 0 0 0.2892 -1.8081 -5.6415 C 0 0 0 0 0 0 0.2310 -1.9010 -4.1741 N 0 0 0 0 0 0 -0.7200 -3.5827 2.6289 H 0 0 0 0 0 0 0.8700 -2.8869 2.9696 H 0 0 0 0 0 0 -0.5894 -2.0136 3.4346 H 0 0 0 0 0 0 1.6789 -2.8527 0.6339 H 0 0 0 0 0 0 1.6336 -1.7237 -1.5658 H 0 0 0 0 0 0 -2.0348 -0.9401 1.6941 H 0 0 0 0 0 0 -2.1532 1.4859 -0.5421 H 0 0 0 0 0 0 -2.8343 0.2418 -1.5975 H 0 0 0 0 0 0 -3.2784 0.2898 0.1063 H 0 0 0 0 0 0 -2.0421 2.2045 -5.8259 H 0 0 0 0 0 0 -1.0978 6.3919 -6.0509 H 0 0 0 0 0 0 0.6466 6.1111 -4.3498 H 0 0 0 0 0 0 2.6238 4.5008 -1.7625 H 0 0 0 0 0 0 2.5630 5.3893 -3.2794 H 0 0 0 0 0 0 1.2424 5.5390 -2.0932 H 0 0 0 0 0 0 -0.7047 -0.1159 -6.6758 H 0 0 0 0 0 0 1.0453 0.0848 -6.5112 H 0 0 0 0 0 0 1.2314 -2.2175 -6.0086 H 0 0 0 0 0 0 -0.5213 -2.3935 -6.0782 H 0 0 0 0 0 0 0.1243 -2.7734 -3.6762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03740314 > 55.9663 > 7.62645e-05 > 1 > ZINC03740314-771 $$$$ ZINC03740453 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.9841 -0.6630 -0.7668 C 0 0 0 0 0 0 2.6690 0.0394 -0.4816 C 0 0 0 0 0 0 1.4961 -0.7265 -0.3185 C 0 0 0 0 0 0 0.2649 -0.0981 -0.0524 C 0 0 0 0 0 0 0.1887 1.3073 0.0512 C 0 0 0 0 0 0 1.3662 2.0719 -0.1041 C 0 0 0 0 0 0 2.6039 1.4487 -0.3718 C 0 0 0 0 0 0 3.8469 2.3050 -0.5351 C 0 0 0 0 0 0 -1.0494 1.9474 0.3165 N 0 0 0 0 0 0 -2.3435 1.5517 0.0491 C 0 0 0 0 0 0 -3.2061 2.4802 0.4447 C 0 0 0 0 0 0 -2.4027 3.5006 1.0184 C 0 0 0 0 0 0 -1.1086 3.1714 0.9264 N 0 0 0 0 0 0 -2.8099 4.8083 1.6412 C 0 0 0 0 0 0 -4.1199 4.7129 2.3575 C 0 0 0 0 0 0 -4.3810 4.0767 3.5448 C 0 0 0 0 0 0 -5.7474 4.1686 3.9407 C 0 0 0 0 0 0 -6.5104 4.8755 3.0489 C 0 0 0 0 0 0 -5.5631 5.4424 1.7017 S 0 0 0 0 0 0 -4.6046 2.1011 0.1134 C 0 0 0 0 0 0 -4.3521 0.7595 -0.6610 C 0 0 0 0 0 0 -2.9097 0.4731 -0.5884 N 0 0 0 0 0 0 4.3989 -0.3255 -1.7168 H 0 0 0 0 0 0 4.7067 -0.4539 0.0222 H 0 0 0 0 0 0 3.8548 -1.7440 -0.8238 H 0 0 0 0 0 0 1.5331 -1.8037 -0.3912 H 0 0 0 0 0 0 -0.6174 -0.7044 0.0859 H 0 0 0 0 0 0 1.3111 3.1476 -0.0188 H 0 0 0 0 0 0 4.2792 2.1659 -1.5260 H 0 0 0 0 0 0 3.6185 3.3644 -0.4157 H 0 0 0 0 0 0 4.5944 2.0389 0.2123 H 0 0 0 0 0 0 -2.0429 5.1440 2.3399 H 0 0 0 0 0 0 -2.8656 5.5758 0.8693 H 0 0 0 0 0 0 -3.6437 3.5485 4.1328 H 0 0 0 0 0 0 -6.1145 3.7186 4.8521 H 0 0 0 0 0 0 -7.5663 5.0999 3.0982 H 0 0 0 0 0 0 -5.2071 1.9406 1.0080 H 0 0 0 0 0 0 -5.1060 2.8415 -0.5101 H 0 0 0 0 0 0 -4.9265 -0.0597 -0.2265 H 0 0 0 0 0 0 -4.6492 0.8572 -1.7061 H 0 0 0 0 0 0 -2.4413 -0.1057 -1.2700 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 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 22 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 2 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 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03740453 > 43.2105 > 0.000126696 > 1 > ZINC03740453-772 $$$$ ZINC03740471 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.5813 -3.7570 -0.7507 C 0 0 0 0 0 0 -3.4639 -2.7625 -0.4921 C 0 0 0 0 0 0 -2.1392 -3.1055 -0.8333 C 0 0 0 0 0 0 -1.0862 -2.1999 -0.6041 C 0 0 0 0 0 0 -1.3431 -0.9380 -0.0267 C 0 0 0 0 0 0 -2.6718 -0.5933 0.3065 C 0 0 0 0 0 0 -3.7325 -1.4965 0.0802 C 0 0 0 0 0 0 -5.1468 -1.0907 0.4542 C 0 0 0 0 0 0 -0.2861 -0.0215 0.2099 N 0 0 0 0 0 0 1.0579 -0.2353 0.4344 C 0 0 0 0 0 0 1.6851 0.9168 0.6420 C 0 0 0 0 0 0 0.6750 1.9071 0.5157 C 0 0 0 0 0 0 -0.5041 1.3288 0.2597 N 0 0 0 0 0 0 0.7670 3.4043 0.6465 C 0 0 0 0 0 0 1.8712 3.8487 1.5928 C 0 0 0 0 0 0 1.6959 3.7273 2.9882 C 0 0 0 0 0 0 2.7218 4.1254 3.8679 C 0 0 0 0 0 0 3.9251 4.6472 3.3574 C 0 0 0 0 0 0 4.1035 4.7716 1.9668 C 0 0 0 0 0 0 3.0793 4.3739 1.0847 C 0 0 0 0 0 0 4.9113 5.0268 4.2028 F 0 0 0 0 0 0 3.1235 0.7033 0.9535 C 0 0 0 0 0 0 3.1731 -0.8650 0.9760 C 0 0 0 0 0 0 1.8459 -1.3538 0.5674 N 0 0 0 0 0 0 -5.0872 -4.0134 0.1802 H 0 0 0 0 0 0 -5.3135 -3.3367 -1.4403 H 0 0 0 0 0 0 -4.2006 -4.6797 -1.1892 H 0 0 0 0 0 0 -1.9213 -4.0652 -1.2788 H 0 0 0 0 0 0 -0.0822 -2.4764 -0.8883 H 0 0 0 0 0 0 -2.8719 0.3746 0.7428 H 0 0 0 0 0 0 -5.5576 -1.7762 1.1955 H 0 0 0 0 0 0 -5.1738 -0.0860 0.8768 H 0 0 0 0 0 0 -5.7915 -1.1001 -0.4247 H 0 0 0 0 0 0 0.9258 3.8484 -0.3363 H 0 0 0 0 0 0 -0.1797 3.8085 1.0070 H 0 0 0 0 0 0 0.7768 3.3203 3.3860 H 0 0 0 0 0 0 2.5904 4.0304 4.9355 H 0 0 0 0 0 0 5.0292 5.1721 1.5813 H 0 0 0 0 0 0 3.2285 4.4685 0.0187 H 0 0 0 0 0 0 3.7756 1.1119 0.1813 H 0 0 0 0 0 0 3.4161 1.1310 1.9131 H 0 0 0 0 0 0 3.9447 -1.2452 0.3052 H 0 0 0 0 0 0 3.3972 -1.2275 1.9803 H 0 0 0 0 0 0 1.5040 -2.2642 0.8389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03740471 > 49.3172 > 0.000140191 > 1 > ZINC03740471-773 $$$$ ZINC03790495 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.1825 -1.7415 -2.0741 C 0 0 0 0 0 0 0.8412 -0.3276 -1.7453 C 0 0 0 0 0 0 -0.3131 0.1477 -1.1723 C 0 0 0 0 0 0 -0.2836 1.5634 -1.0049 C 0 0 0 0 0 0 0.8623 2.1578 -1.4547 C 0 0 0 0 0 0 1.9711 0.9683 -2.0797 S 0 0 0 0 0 0 1.1587 3.6173 -1.3924 C 0 0 0 0 0 0 0.3684 4.2690 -0.2423 C 0 0 0 0 0 0 -1.1350 3.8737 -0.2221 C 0 0 1 0 0 0 -1.6123 4.3746 -1.0657 H 0 0 0 0 0 0 -1.3551 2.3794 -0.4123 C 0 0 0 0 0 0 -2.4647 1.8345 -0.0321 N 0 0 0 0 0 0 -3.4779 2.5580 0.5852 N 0 0 0 0 0 0 -3.2555 3.7736 1.1722 C 0 0 0 0 0 0 -4.1008 4.4193 1.7906 O 0 0 0 0 0 0 -1.8370 4.3456 1.0662 C 0 0 0 0 0 0 -4.7591 1.9346 0.6805 C 0 0 0 0 0 0 -4.8470 0.5828 1.0809 C 0 0 0 0 0 0 -6.0942 -0.0688 1.1458 C 0 0 0 0 0 0 -7.2820 0.6203 0.7981 C 0 0 0 0 0 0 -7.1899 1.9630 0.3838 C 0 0 0 0 0 0 -5.9441 2.6155 0.3181 C 0 0 0 0 0 0 -8.5412 0.0629 0.8315 O 0 0 0 0 0 0 -8.6670 -1.2820 1.2691 C 0 0 0 0 0 0 1.4109 -1.8470 -3.1349 H 0 0 0 0 0 0 2.0538 -2.0702 -1.5072 H 0 0 0 0 0 0 0.3558 -2.4126 -1.8402 H 0 0 0 0 0 0 -1.1571 -0.4564 -0.8711 H 0 0 0 0 0 0 2.2284 3.7831 -1.2585 H 0 0 0 0 0 0 0.8857 4.0802 -2.3415 H 0 0 0 0 0 0 0.8239 3.9522 0.6976 H 0 0 0 0 0 0 0.4781 5.3534 -0.2791 H 0 0 0 0 0 0 -1.2863 4.0167 1.9479 H 0 0 0 0 0 0 -1.8804 5.4342 1.1035 H 0 0 0 0 0 0 -3.9518 0.0399 1.3461 H 0 0 0 0 0 0 -6.1107 -1.0994 1.4638 H 0 0 0 0 0 0 -8.0876 2.4988 0.1128 H 0 0 0 0 0 0 -5.9045 3.6448 -0.0075 H 0 0 0 0 0 0 -8.1280 -1.9665 0.6128 H 0 0 0 0 0 0 -8.3090 -1.4035 2.2924 H 0 0 0 0 0 0 -9.7184 -1.5688 1.2519 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 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03790495 > 9_R_11_16_8_10 > 34.0739 > 6.16297e-05 > 1 > 9_R_11_16_8_10 > 9_R_11_16_8_10 > ZINC03790495-774 $$$$ ZINC03797422 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.1762 3.8889 -3.1502 C 0 0 0 0 0 0 -2.1216 5.3615 -2.7762 C 0 0 0 0 0 0 -1.4139 5.8599 -1.7308 C 0 0 0 0 0 0 -1.4306 7.3472 -1.3911 C 0 0 0 0 0 0 -1.9374 8.2343 -2.5384 C 0 0 0 0 0 0 -3.2041 7.6736 -3.2081 C 0 0 0 0 0 0 -2.9031 6.2534 -3.7378 C 0 0 0 0 0 0 -4.3823 7.6359 -2.2115 C 0 0 0 0 0 0 -3.5991 8.5832 -4.3861 C 0 0 0 0 0 0 -0.5781 5.0204 -0.7571 C 0 0 0 0 0 0 0.4101 4.1002 -1.3580 N 0 0 0 0 0 0 0.3634 2.7643 -1.0745 C 0 0 0 0 0 0 -0.2271 2.2461 0.1061 C 0 0 0 0 0 0 -0.2936 0.8582 0.3321 C 0 0 0 0 0 0 0.2358 -0.0360 -0.6138 C 0 0 0 0 0 0 0.8506 0.4615 -1.7760 C 0 0 0 0 0 0 0.9306 1.8487 -2.0091 C 0 0 0 0 0 0 1.6079 2.2721 -3.1623 N 0 0 0 0 0 0 1.8427 3.5152 -3.3491 C 0 0 0 0 0 0 2.6972 4.0290 -4.5076 C 0 0 0 0 0 0 3.1354 3.2585 -5.3664 O 0 0 0 0 0 0 2.9894 5.4795 -4.5548 C 0 0 0 0 0 0 2.4869 6.2982 -3.6124 C 0 0 0 0 0 0 1.6318 5.8239 -2.5402 C 0 0 0 0 0 0 1.2693 4.5274 -2.3894 C 0 0 0 0 0 0 3.9841 6.1219 -5.8142 Cl 0 0 0 0 0 0 -1.9608 3.2391 -2.3055 H 0 0 0 0 0 0 -3.1710 3.6149 -3.5012 H 0 0 0 0 0 0 -1.4632 3.6723 -3.9459 H 0 0 0 0 0 0 -2.0583 7.4805 -0.5098 H 0 0 0 0 0 0 -0.4373 7.6859 -1.1013 H 0 0 0 0 0 0 -2.1120 9.2463 -2.1703 H 0 0 0 0 0 0 -1.1464 8.3193 -3.2856 H 0 0 0 0 0 0 -3.8395 5.7653 -4.0113 H 0 0 0 0 0 0 -2.3151 6.3104 -4.6549 H 0 0 0 0 0 0 -4.5737 8.6207 -1.7841 H 0 0 0 0 0 0 -5.3017 7.3083 -2.6981 H 0 0 0 0 0 0 -4.2009 6.9489 -1.3850 H 0 0 0 0 0 0 -2.7974 8.6586 -5.1218 H 0 0 0 0 0 0 -4.4808 8.2036 -4.9040 H 0 0 0 0 0 0 -3.8278 9.5951 -4.0494 H 0 0 0 0 0 0 -1.3190 4.5044 -0.1514 H 0 0 0 0 0 0 -0.0447 5.6756 -0.0679 H 0 0 0 0 0 0 -0.6232 2.8917 0.8728 H 0 0 0 0 0 0 -0.7488 0.4795 1.2357 H 0 0 0 0 0 0 0.1862 -1.1019 -0.4436 H 0 0 0 0 0 0 1.2775 -0.2263 -2.4917 H 0 0 0 0 0 0 2.7167 7.3525 -3.6656 H 0 0 0 0 0 0 1.2790 6.5632 -1.8417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 25 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 M END > ZINC03797422 > 68.0199 > 0.000130446 > 1 > ZINC03797422-775 $$$$ ZINC03806776 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.1124 10.4837 -2.1764 C 0 0 0 0 0 0 -0.7841 10.0447 -1.5542 C 0 0 0 0 0 0 -0.8344 8.6541 -1.2818 O 0 0 0 0 0 0 0.2330 8.0453 -0.7229 C 0 0 0 0 0 0 1.2616 8.6557 -0.4270 O 0 0 0 0 0 0 0.0123 6.5799 -0.5073 C 0 0 0 0 0 0 -1.3018 6.0953 -0.4217 C 0 0 0 0 0 0 -1.6053 4.8065 -0.2144 N 0 0 0 0 0 0 -0.6286 3.8876 -0.0706 C 0 0 0 0 0 0 -1.0009 2.5356 0.1473 C 0 0 0 0 0 0 -0.0329 1.5188 0.3042 C 0 0 0 0 0 0 -0.0757 0.0890 0.5292 C 0 0 0 0 0 0 -1.0928 -0.8845 0.6834 C 0 0 0 0 0 0 -0.7805 -2.2401 0.8966 C 0 0 0 0 0 0 0.5612 -2.6547 0.9607 C 0 0 0 0 0 0 1.5922 -1.7101 0.8110 C 0 0 0 0 0 0 1.2749 -0.3543 0.5977 C 0 0 0 0 0 0 2.1090 0.7396 0.4247 N 0 0 0 0 0 0 3.1167 0.7058 0.4287 H 0 0 0 0 0 0 1.3386 1.8870 0.2438 C 0 0 0 0 0 0 1.7440 3.2241 0.0323 C 0 0 0 0 0 0 0.7538 4.2482 -0.1352 C 0 0 0 0 0 0 1.0550 5.6294 -0.3688 C 0 0 0 0 0 0 2.3497 6.0476 -0.4900 O 0 0 0 0 0 0 3.2515 3.4806 0.0058 C 0 0 0 0 0 0 -2.2630 -3.5937 1.1108 Br 0 0 0 0 0 0 -2.4686 2.1259 0.2193 C 0 0 0 0 0 0 -2.1027 11.5510 -2.3974 H 0 0 0 0 0 0 -2.3035 9.9506 -3.1080 H 0 0 0 0 0 0 -2.9451 10.2892 -1.5002 H 0 0 0 0 0 0 -0.5996 10.5966 -0.6312 H 0 0 0 0 0 0 0.0408 10.2586 -2.2356 H 0 0 0 0 0 0 -2.1584 6.7483 -0.5048 H 0 0 0 0 0 0 -2.1302 -0.5942 0.6384 H 0 0 0 0 0 0 0.7940 -3.6964 1.1245 H 0 0 0 0 0 0 2.6226 -2.0296 0.8604 H 0 0 0 0 0 0 2.9424 5.3275 -0.3597 H 0 0 0 0 0 0 3.5672 3.8443 -0.9730 H 0 0 0 0 0 0 3.5392 4.1895 0.7836 H 0 0 0 0 0 0 3.8363 2.5820 0.1952 H 0 0 0 0 0 0 -2.6763 1.6657 1.1847 H 0 0 0 0 0 0 -3.1700 2.9505 0.1016 H 0 0 0 0 0 0 -2.6889 1.4034 -0.5658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 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 25 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03806776 > -1.79365 > 0.000108299 > 1 > ZINC03806776-776 $$$$ ZINC03818732 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 -1.2040 1.6843 0.1705 C 0 0 0 0 0 0 0.0237 0.9990 0.1151 C 0 0 0 0 0 0 1.2294 1.7242 0.0759 C 0 0 0 0 0 0 1.2146 3.1332 0.0872 C 0 0 0 0 0 0 -0.0181 3.8289 0.1489 C 0 0 0 0 0 0 -1.2237 3.0924 0.1874 C 0 0 0 0 0 0 -0.0391 5.2962 0.1477 C 0 0 0 0 0 0 -1.0325 6.0414 0.8589 C 0 0 0 0 0 0 -0.9021 7.4014 0.7346 C 0 0 0 0 0 0 0.4637 7.8072 -0.2674 S 0 0 0 0 0 0 0.8425 6.1195 -0.5094 C 0 0 0 0 0 0 1.9871 5.7298 -1.3295 C 0 0 0 0 0 0 2.3675 6.4896 -2.4577 C 0 0 0 0 0 0 3.4575 6.1040 -3.2652 C 0 0 0 0 0 0 4.1839 4.9313 -2.9454 C 0 0 0 0 0 0 3.8079 4.1699 -1.8211 C 0 0 0 0 0 0 2.7162 4.5570 -1.0207 C 0 0 0 0 0 0 2.4126 3.8005 0.0825 O 0 0 0 0 0 0 5.3800 4.4833 -3.7731 C 0 0 0 0 0 0 5.4571 5.1537 -5.1517 C 0 0 0 0 0 0 5.2050 6.6610 -5.0477 C 0 0 0 0 0 0 3.8085 6.9510 -4.4804 C 0 0 0 0 0 0 -1.7510 8.4711 1.3374 C 0 0 0 0 0 0 -2.9293 7.9634 1.9307 O 0 0 0 0 0 0 -2.1318 1.1313 0.1977 H 0 0 0 0 0 0 0.0418 -0.0811 0.1044 H 0 0 0 0 0 0 2.1734 1.2011 0.0402 H 0 0 0 0 0 0 -2.1737 3.6053 0.2169 H 0 0 0 0 0 0 -1.8074 5.5672 1.4429 H 0 0 0 0 0 0 1.8076 7.3752 -2.7176 H 0 0 0 0 0 0 4.3611 3.2804 -1.5591 H 0 0 0 0 0 0 5.3594 3.3990 -3.8899 H 0 0 0 0 0 0 6.2802 4.7181 -3.2037 H 0 0 0 0 0 0 4.7049 4.7145 -5.8086 H 0 0 0 0 0 0 6.4251 4.9536 -5.6120 H 0 0 0 0 0 0 5.3215 7.1412 -6.0197 H 0 0 0 0 0 0 5.9585 7.1006 -4.3927 H 0 0 0 0 0 0 3.0569 6.7544 -5.2460 H 0 0 0 0 0 0 3.7251 8.0085 -4.2265 H 0 0 0 0 0 0 -1.1786 9.0096 2.0936 H 0 0 0 0 0 0 -2.0278 9.1970 0.5719 H 0 0 0 0 0 0 -3.4178 8.6856 2.2951 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 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 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 30 1 0 0 0 14 22 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 16 31 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03818732 > 21.3812 > 8.79885e-05 > 1 > ZINC03818732-777 $$$$ ZINC03846326 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.1689 -0.3375 -1.9747 C 0 0 0 0 0 0 0.7466 -0.7070 -0.5778 C 0 0 0 0 0 0 0.7392 -2.2360 -0.2725 C 0 0 2 0 0 0 1.3315 -2.8365 -0.9635 H 0 0 0 0 0 0 -0.7758 -2.5684 -0.3123 C 0 0 0 0 0 0 -1.4068 -1.3139 0.3443 C 0 0 0 0 0 0 -0.1827 -0.4028 0.6249 C 0 0 1 0 0 0 0.5813 -1.0871 1.7715 C 0 0 0 0 0 0 0.6927 -0.6762 2.9248 O 0 0 0 0 0 0 1.1637 -2.3860 1.2203 C 0 0 2 0 0 0 0.6231 -3.2092 1.6870 H 0 0 0 0 0 0 2.6638 -2.5943 1.5082 C 0 0 0 0 0 0 3.1369 -3.8549 0.9301 N 0 0 0 0 0 0 4.4397 -4.2211 0.8352 C 0 0 0 0 0 0 5.7305 -3.2944 1.3552 S 0 0 0 0 0 0 4.5020 -5.4348 0.2267 N 0 0 0 0 0 0 5.6400 -6.2472 -0.0268 C 0 0 0 0 0 0 5.7927 -6.7991 -1.3162 C 0 0 0 0 0 0 6.8748 -7.6554 -1.5992 C 0 0 0 0 0 0 7.8015 -7.9787 -0.5895 C 0 0 0 0 0 0 7.6414 -7.4501 0.7056 C 0 0 0 0 0 0 6.5595 -6.5945 0.9898 C 0 0 0 0 0 0 -0.5184 1.0752 0.8850 C 0 0 0 0 0 0 2.1442 -0.0245 -0.5271 C 0 0 0 0 0 0 0.1225 0.7444 -2.1033 H 0 0 0 0 0 0 0.8074 -0.7261 -2.7686 H 0 0 0 0 0 0 -0.8358 -0.7014 -2.1761 H 0 0 0 0 0 0 -1.1325 -2.7095 -1.3330 H 0 0 0 0 0 0 -1.0210 -3.4835 0.2287 H 0 0 0 0 0 0 -1.9464 -1.5649 1.2599 H 0 0 0 0 0 0 -2.1252 -0.8343 -0.3211 H 0 0 0 0 0 0 3.2614 -1.7717 1.1233 H 0 0 0 0 0 0 2.8307 -2.6156 2.5867 H 0 0 0 0 0 0 2.4295 -4.4976 0.6148 H 0 0 0 0 0 0 3.6512 -5.7769 -0.1855 H 0 0 0 0 0 0 5.0903 -6.5598 -2.1011 H 0 0 0 0 0 0 6.9954 -8.0638 -2.5920 H 0 0 0 0 0 0 8.6335 -8.6332 -0.8068 H 0 0 0 0 0 0 8.3478 -7.6996 1.4839 H 0 0 0 0 0 0 6.4441 -6.2037 1.9908 H 0 0 0 0 0 0 0.3809 1.6530 1.1007 H 0 0 0 0 0 0 -1.0082 1.5292 0.0242 H 0 0 0 0 0 0 -1.1860 1.1786 1.7411 H 0 0 0 0 0 0 2.5660 0.0857 0.4698 H 0 0 0 0 0 0 2.8682 -0.5665 -1.1367 H 0 0 0 0 0 0 2.0974 0.9926 -0.9179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 24 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 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC03846326 > 3_R_2_10_5_4 > 7_R_8_2_6_23 > 10_S_8_12_3_11 > 59.377 > 0.000113014 > 1 > 3_R_2_10_5_4 > 7_R_8_2_6_23 > 10_S_8_12_3_11 > 3_R_2_10_5_4 > 7_R_8_2_6_23 > 10_S_8_12_3_11 > ZINC03846326-778 $$$$ ZINC03849578 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.0705 -1.8852 -1.0554 C 0 0 0 0 0 0 4.0318 -0.8565 -1.0783 C 0 0 0 0 0 0 3.6352 0.4763 -0.8623 C 0 0 0 0 0 0 2.2796 0.7640 -0.6256 C 0 0 0 0 0 0 1.2828 -0.2560 -0.5963 C 0 0 0 0 0 0 1.7126 -1.5864 -0.8170 C 0 0 0 0 0 0 0.0216 0.3833 -0.3323 C 0 0 0 0 0 0 0.2543 1.7302 -0.2088 C 0 0 0 0 0 0 1.6117 1.9497 -0.3862 N 0 0 0 0 0 0 2.0397 2.8625 -0.3430 H 0 0 0 0 0 0 -1.2559 -0.3473 -0.2270 C 0 0 0 0 0 0 -2.4970 0.1295 0.0148 C 0 0 0 0 0 0 -3.6726 -0.7258 0.0902 C 0 0 0 0 0 0 -3.6279 -1.9484 -0.0602 O 0 0 0 0 0 0 -4.8148 -0.0312 0.3429 N 0 0 0 0 0 0 -4.6773 1.3227 0.4814 C 0 0 0 0 0 0 -5.8098 2.5118 0.7907 S 0 0 0 0 0 0 -3.0162 1.7726 0.2857 S 0 0 0 0 0 0 -6.1176 -0.7600 0.4522 C 0 0 0 0 0 0 -7.1382 -0.4276 -0.6641 C 0 0 0 0 0 0 -8.3600 -1.3576 -0.5771 C 0 0 0 0 0 0 -9.0028 -1.3060 0.8199 C 0 0 0 0 0 0 -7.9859 -1.6514 1.9218 C 0 0 0 0 0 0 -6.7602 -0.7244 1.8608 C 0 0 0 0 0 0 3.3753 -2.9094 -1.2214 H 0 0 0 0 0 0 5.0713 -1.0914 -1.2615 H 0 0 0 0 0 0 4.3687 1.2677 -0.8791 H 0 0 0 0 0 0 0.9870 -2.3851 -0.8023 H 0 0 0 0 0 0 -0.4129 2.5561 -0.0119 H 0 0 0 0 0 0 -1.1623 -1.4160 -0.3667 H 0 0 0 0 0 0 -5.9269 -1.8230 0.2987 H 0 0 0 0 0 0 -7.4882 0.6011 -0.5986 H 0 0 0 0 0 0 -6.6709 -0.5337 -1.6441 H 0 0 0 0 0 0 -8.0608 -2.3818 -0.8048 H 0 0 0 0 0 0 -9.0936 -1.0777 -1.3341 H 0 0 0 0 0 0 -9.8468 -1.9955 0.8652 H 0 0 0 0 0 0 -9.4108 -0.3098 0.9981 H 0 0 0 0 0 0 -7.6687 -2.6898 1.8148 H 0 0 0 0 0 0 -8.4596 -1.5756 2.9014 H 0 0 0 0 0 0 -6.0337 -1.0342 2.6131 H 0 0 0 0 0 0 -7.0791 0.2798 2.1343 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 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 24 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 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03849578 > 30.1137 > 0.000126393 > 1 > ZINC03849578-779 $$$$ ZINC03849690 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 6.0772 -0.1377 1.7339 C 0 0 0 0 0 0 6.0908 0.3266 0.2733 C 0 0 0 0 0 0 5.3935 1.5884 0.1109 N 0 0 0 0 0 0 4.0293 1.7083 -0.1271 C 0 0 0 0 0 0 3.7031 3.0346 -0.2348 C 0 0 0 0 0 0 4.9071 3.7888 -0.0511 C 0 0 0 0 0 0 5.9642 2.8558 0.1679 C 0 0 0 0 0 0 7.2879 3.2824 0.3891 C 0 0 0 0 0 0 7.5868 4.6575 0.3928 C 0 0 0 0 0 0 6.5610 5.5968 0.1755 C 0 0 0 0 0 0 5.2366 5.1652 -0.0438 C 0 0 0 0 0 0 2.3840 3.6490 -0.4885 C 0 0 0 0 0 0 1.3136 3.2518 -1.2315 C 0 0 0 0 0 0 1.2900 2.0791 -2.1154 C 0 0 0 0 0 0 2.2222 1.3066 -2.3220 O 0 0 0 0 0 0 0.1519 1.8513 -2.7729 N 0 0 0 0 0 0 -1.0065 2.5415 -2.7140 C 0 0 0 0 0 0 -2.2310 2.0220 -3.7268 S 0 0 0 0 0 0 -1.0300 3.5982 -1.8285 N 0 0 0 0 0 0 0.0901 4.0760 -1.2032 C 0 0 0 0 0 0 0.0627 5.1618 -0.6149 O 0 0 0 0 0 0 -2.2754 4.3476 -1.7010 C 0 0 0 0 0 0 -2.7894 4.8431 -0.3539 C 0 0 0 0 0 0 -3.4958 3.7122 -1.0500 C 0 0 0 0 0 0 5.0578 -0.2773 2.0947 H 0 0 0 0 0 0 6.6029 -1.0861 1.8458 H 0 0 0 0 0 0 6.5642 0.5913 2.3826 H 0 0 0 0 0 0 5.6186 -0.4197 -0.3671 H 0 0 0 0 0 0 7.1153 0.4378 -0.0837 H 0 0 0 0 0 0 3.4085 0.8270 -0.1982 H 0 0 0 0 0 0 8.0685 2.5570 0.5570 H 0 0 0 0 0 0 8.6010 4.9925 0.5620 H 0 0 0 0 0 0 6.7904 6.6536 0.1775 H 0 0 0 0 0 0 4.4578 5.8940 -0.2094 H 0 0 0 0 0 0 2.2625 4.5503 0.0969 H 0 0 0 0 0 0 0.1634 1.0647 -3.4035 H 0 0 0 0 0 0 -2.4833 5.0179 -2.5342 H 0 0 0 0 0 0 -2.2394 4.5914 0.5510 H 0 0 0 0 0 0 -3.2853 5.8118 -0.3355 H 0 0 0 0 0 0 -4.4653 3.9208 -1.4988 H 0 0 0 0 0 0 -3.3909 2.7187 -0.6180 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 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 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 35 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03849690 > 27.9827 > 9.40749e-05 > 1 > ZINC03849690-780 $$$$ ZINC03852417 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.5823 -5.1121 0.4940 C 0 0 0 0 0 0 4.3473 -4.9539 1.1506 C 0 0 0 0 0 0 3.2491 -4.4016 0.4630 C 0 0 0 0 0 0 3.3743 -4.0025 -0.8864 C 0 0 0 0 0 0 4.6150 -4.1685 -1.5368 C 0 0 0 0 0 0 5.7154 -4.7193 -0.8512 C 0 0 0 0 0 0 2.2520 -3.4124 -1.6321 C 0 0 0 0 0 0 1.3605 -2.4981 -1.2029 C 0 0 0 0 0 0 1.3434 -1.7809 0.1424 C 0 0 0 0 0 0 1.1072 -0.3196 -0.0096 N 0 0 0 0 0 0 -0.2083 0.0836 0.0080 C 0 0 0 0 0 0 -1.1596 -0.6971 0.1017 O 0 0 0 0 0 0 -0.4482 1.5538 -0.1036 C 0 0 0 0 0 0 -1.6816 2.2838 -0.0871 C 0 0 0 0 0 0 -1.4736 3.6344 -0.2347 C 0 0 0 0 0 0 0.2183 4.0281 -0.3954 S 0 0 0 0 0 0 0.6457 2.3482 -0.2545 C 0 0 0 0 0 0 1.8971 1.8602 -0.2929 N 0 0 0 0 0 0 2.6696 2.4999 -0.4147 H 0 0 0 0 0 0 2.1924 0.5377 -0.1779 C 0 0 0 0 0 0 3.8117 0.1421 -0.2616 S 0 0 0 0 0 0 -2.5424 4.6766 -0.2676 C 0 0 0 0 0 0 -3.9285 4.0578 -0.5200 C 0 0 0 0 0 0 -4.1393 2.7829 0.3205 C 0 0 0 0 0 0 -3.0683 1.7062 0.0429 C 0 0 0 0 0 0 6.4264 -5.5324 1.0214 H 0 0 0 0 0 0 4.2410 -5.2561 2.1822 H 0 0 0 0 0 0 2.3040 -4.2971 0.9747 H 0 0 0 0 0 0 4.7305 -3.8606 -2.5658 H 0 0 0 0 0 0 6.6627 -4.8350 -1.3571 H 0 0 0 0 0 0 2.1238 -3.7951 -2.6344 H 0 0 0 0 0 0 0.5633 -2.2252 -1.8799 H 0 0 0 0 0 0 2.2519 -1.9769 0.7087 H 0 0 0 0 0 0 0.5710 -2.2512 0.7536 H 0 0 0 0 0 0 -2.5484 5.2038 0.6870 H 0 0 0 0 0 0 -2.3209 5.4233 -1.0311 H 0 0 0 0 0 0 -4.7110 4.7904 -0.3194 H 0 0 0 0 0 0 -4.0155 3.7952 -1.5752 H 0 0 0 0 0 0 -4.0934 3.0590 1.3749 H 0 0 0 0 0 0 -5.1355 2.3707 0.1572 H 0 0 0 0 0 0 -3.1037 0.9559 0.8337 H 0 0 0 0 0 0 -3.3228 1.1811 -0.8785 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 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 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 25 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03852417 > 27.4736 > 0.000108532 > 1 > ZINC03852417-781 $$$$ ZINC03852828 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.0724 5.5115 0.5666 C 0 0 0 0 0 0 3.1124 4.3871 0.2357 C 0 0 0 0 0 0 3.5700 3.2464 -0.4498 C 0 0 0 0 0 0 2.6770 2.2011 -0.7512 C 0 0 0 0 0 0 1.3113 2.2491 -0.3845 C 0 0 0 0 0 0 0.8764 3.4216 0.3122 C 0 0 0 0 0 0 1.7609 4.4725 0.6193 C 0 0 0 0 0 0 -0.8360 3.3230 0.6937 S 0 0 0 0 0 0 -0.9636 1.7561 -0.0713 C 0 0 0 0 0 0 0.2308 1.3091 -0.5898 C 0 0 0 0 0 0 0.5269 -0.1529 -1.4142 Cl 0 0 0 0 0 0 -2.2934 1.1092 -0.0188 C 0 0 0 0 0 0 -2.3744 -0.1088 0.1226 O 0 0 0 0 0 0 -3.3327 1.9423 -0.2056 N 0 0 0 0 0 0 -4.7223 1.6818 -0.1730 C 0 0 0 0 0 0 -5.5440 2.7554 -0.5817 C 0 0 0 0 0 0 -6.9436 2.6023 -0.5748 C 0 0 0 0 0 0 -7.4844 1.3775 -0.1499 C 0 0 0 0 0 0 -6.5988 0.3611 0.2459 C 0 0 0 0 0 0 -5.2627 0.5158 0.2399 N 0 0 0 0 0 0 -7.1114 -0.9814 0.7173 C 0 0 0 0 0 0 -7.8480 3.7358 -1.0107 C 0 0 0 0 0 0 4.5241 5.3455 1.5450 H 0 0 0 0 0 0 4.8716 5.5727 -0.1730 H 0 0 0 0 0 0 3.5588 6.4733 0.5835 H 0 0 0 0 0 0 4.6070 3.1665 -0.7457 H 0 0 0 0 0 0 3.0345 1.3278 -1.2762 H 0 0 0 0 0 0 1.3948 5.3379 1.1518 H 0 0 0 0 0 0 -3.0764 2.8977 -0.3759 H 0 0 0 0 0 0 -5.1133 3.6911 -0.9050 H 0 0 0 0 0 0 -8.5524 1.2158 -0.1255 H 0 0 0 0 0 0 -7.3825 -0.9290 1.7713 H 0 0 0 0 0 0 -7.9888 -1.2817 0.1452 H 0 0 0 0 0 0 -6.3485 -1.7517 0.5975 H 0 0 0 0 0 0 -8.0532 4.3977 -0.1692 H 0 0 0 0 0 0 -7.3827 4.3201 -1.8048 H 0 0 0 0 0 0 -8.7973 3.3537 -1.3869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 22 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 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03852828 > -26.1351 > 0.000147381 > 1 > ZINC03852828-782 $$$$ ZINC03853030 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.2936 -2.7052 -2.5185 C 0 0 0 0 0 0 0.6542 -2.1018 -1.2565 C 0 0 1 0 0 0 1.3448 -2.6613 0.0101 C 0 0 0 0 0 0 0.7077 -2.0497 1.2742 C 0 0 0 0 0 0 0.8706 -0.5178 1.2471 C 0 0 0 0 0 0 0.1718 0.0642 -0.0031 C 0 0 1 0 0 0 0.8057 -0.5621 -1.2676 C 0 0 0 0 0 0 -1.3264 -0.3180 0.0416 C 0 0 0 0 0 0 -1.5150 -1.8615 0.0723 C 0 0 0 0 0 0 -0.7898 -2.4116 1.3297 C 0 0 0 0 0 0 -0.8519 -2.4534 -1.2020 C 0 0 0 0 0 0 -3.0170 -2.2319 0.1178 C 0 0 0 0 0 0 -3.8680 -1.3451 0.1475 O 0 0 0 0 0 0 -3.2859 -3.5504 0.1215 N 0 0 0 0 0 0 -4.5283 -4.2283 0.1598 C 0 0 0 0 0 0 -4.4400 -5.6370 0.1322 C 0 0 0 0 0 0 -5.6185 -6.4066 0.1672 C 0 0 0 0 0 0 -6.8572 -5.7506 0.2294 C 0 0 0 0 0 0 -6.8591 -4.3462 0.2541 C 0 0 0 0 0 0 -5.7287 -3.6131 0.2207 N 0 0 0 0 0 0 -8.5816 -6.8005 0.2820 Br 0 0 0 0 0 0 0.3279 1.5939 -0.0329 C 0 0 0 0 0 0 0.8208 -2.3238 -3.4243 H 0 0 0 0 0 0 2.3557 -2.4648 -2.5785 H 0 0 0 0 0 0 1.2023 -3.7917 -2.5325 H 0 0 0 0 0 0 2.4123 -2.4362 -0.0106 H 0 0 0 0 0 0 1.2652 -3.7488 0.0406 H 0 0 0 0 0 0 1.2078 -2.4468 2.1585 H 0 0 0 0 0 0 1.9298 -0.2559 1.2470 H 0 0 0 0 0 0 0.4498 -0.0824 2.1548 H 0 0 0 0 0 0 0.3375 -0.1475 -2.1620 H 0 0 0 0 0 0 1.8611 -0.2913 -1.3272 H 0 0 0 0 0 0 -1.7974 0.1331 0.9171 H 0 0 0 0 0 0 -1.8425 0.1037 -0.8231 H 0 0 0 0 0 0 -0.8949 -3.4941 1.4067 H 0 0 0 0 0 0 -1.2395 -1.9977 2.2343 H 0 0 0 0 0 0 -0.9677 -3.5371 -1.2343 H 0 0 0 0 0 0 -1.3566 -2.0701 -2.0911 H 0 0 0 0 0 0 -2.4706 -4.1357 0.0904 H 0 0 0 0 0 0 -3.4861 -6.1402 0.0840 H 0 0 0 0 0 0 -5.5739 -7.4853 0.1465 H 0 0 0 0 0 0 -7.7883 -3.7980 0.3021 H 0 0 0 0 0 0 1.3778 1.8866 -0.0649 H 0 0 0 0 0 0 -0.1606 2.0257 -0.9071 H 0 0 0 0 0 0 -0.1154 2.0553 0.8502 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 11 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 M END > ZINC03853030 > 2_R_11_7_3_1 > 6_S_8_7_5_22 > 5.23004 > 7.16213e-05 > 1 > 2_R_11_7_3_1 > 6_S_8_7_5_22 > 2_R_11_7_3_1 > 6_S_8_7_5_22 > ZINC03853030-783 $$$$ ZINC03853157 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.6483 -0.0741 -4.3869 C 0 0 0 0 0 0 -5.3933 0.8049 -3.4405 C 0 0 0 0 0 0 -6.2196 1.8581 -3.7399 C 0 0 0 0 0 0 -6.7697 2.4859 -2.5837 C 0 0 0 0 0 0 -6.3419 1.9146 -1.4145 C 0 0 0 0 0 0 -5.2795 0.5614 -1.7168 S 0 0 0 0 0 0 -6.7326 2.2823 -0.0868 C 0 0 0 0 0 0 -6.0294 2.5776 1.0374 C 0 0 0 0 0 0 -6.7539 2.7955 2.2901 C 0 0 0 0 0 0 -7.9801 2.7956 2.3977 O 0 0 0 0 0 0 -6.0167 2.9814 3.3863 N 0 0 0 0 0 0 -4.6708 3.0135 3.4921 C 0 0 0 0 0 0 -4.0438 3.2081 5.0295 S 0 0 0 0 0 0 -3.9761 2.8886 2.3091 N 0 0 0 0 0 0 -4.5612 2.7242 1.0816 C 0 0 0 0 0 0 -3.8726 2.7253 0.0577 O 0 0 0 0 0 0 -2.5442 2.9381 2.3296 C 0 0 0 0 0 0 -1.8726 4.1768 2.2153 C 0 0 0 0 0 0 -0.4642 4.2238 2.2335 C 0 0 0 0 0 0 0.2761 3.0304 2.3573 C 0 0 0 0 0 0 -0.3869 1.7908 2.4632 C 0 0 0 0 0 0 -1.7954 1.7453 2.4498 C 0 0 0 0 0 0 0.4109 0.5104 2.5975 C 0 0 0 0 0 0 0.2507 5.5537 2.1133 C 0 0 0 0 0 0 -3.5772 -0.0339 -4.1872 H 0 0 0 0 0 0 -4.9713 -1.1104 -4.2873 H 0 0 0 0 0 0 -4.8090 0.2316 -5.4209 H 0 0 0 0 0 0 -6.4489 2.1974 -4.7396 H 0 0 0 0 0 0 -7.4449 3.3262 -2.6514 H 0 0 0 0 0 0 -7.8066 2.2218 0.0248 H 0 0 0 0 0 0 -6.5286 3.0998 4.2466 H 0 0 0 0 0 0 -2.4384 5.0913 2.1152 H 0 0 0 0 0 0 1.3562 3.0659 2.3695 H 0 0 0 0 0 0 -2.3017 0.7949 2.5331 H 0 0 0 0 0 0 0.5292 0.2505 3.6497 H 0 0 0 0 0 0 1.4021 0.6185 2.1563 H 0 0 0 0 0 0 -0.0926 -0.3147 2.0929 H 0 0 0 0 0 0 0.3719 5.8211 1.0634 H 0 0 0 0 0 0 -0.3155 6.3437 2.6074 H 0 0 0 0 0 0 1.2381 5.5106 2.5738 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 2 0 0 0 7 30 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 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 24 1 0 0 0 20 21 2 0 0 0 20 33 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 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03853157 > 3.63937 > 5.26671e-05 > 1 > ZINC03853157-784 $$$$ ZINC03853166 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -11.2219 4.7769 0.9586 C 0 0 0 0 0 0 -10.3468 3.7689 0.2982 C 0 0 0 0 0 0 -10.5424 2.8459 -0.6896 C 0 0 0 0 0 0 -9.2989 2.1761 -0.8579 C 0 0 0 0 0 0 -8.4322 2.7335 0.0399 C 0 0 0 0 0 0 -9.0622 3.7147 0.7426 O 0 0 0 0 0 0 -7.0567 2.4739 0.3318 C 0 0 0 0 0 0 -6.3315 2.5073 1.4794 C 0 0 0 0 0 0 -6.9200 2.6930 2.8113 C 0 0 0 0 0 0 -8.1192 2.7045 3.0772 O 0 0 0 0 0 0 -6.0622 2.8393 3.8234 N 0 0 0 0 0 0 -4.7141 2.7674 3.7984 C 0 0 0 0 0 0 -3.9191 3.0199 5.2472 S 0 0 0 0 0 0 -4.1558 2.4800 2.5725 N 0 0 0 0 0 0 -4.8721 2.3233 1.4172 C 0 0 0 0 0 0 -4.3064 2.0522 0.3516 O 0 0 0 0 0 0 -2.7354 2.3270 2.4662 C 0 0 0 0 0 0 -1.9221 3.4404 2.1544 C 0 0 0 0 0 0 -0.5249 3.2898 2.0476 C 0 0 0 0 0 0 0.0612 2.0228 2.2443 C 0 0 0 0 0 0 -0.7444 0.9066 2.5482 C 0 0 0 0 0 0 -2.1411 1.0591 2.6593 C 0 0 0 0 0 0 -0.1111 -0.4525 2.7628 C 0 0 0 0 0 0 0.3429 4.4863 1.7170 C 0 0 0 0 0 0 -10.9041 5.7881 0.7053 H 0 0 0 0 0 0 -12.2595 4.6580 0.6472 H 0 0 0 0 0 0 -11.1796 4.6701 2.0427 H 0 0 0 0 0 0 -11.4659 2.6713 -1.2222 H 0 0 0 0 0 0 -9.0681 1.3786 -1.5489 H 0 0 0 0 0 0 -6.5031 2.3083 -0.5817 H 0 0 0 0 0 0 -6.4787 3.0042 4.7264 H 0 0 0 0 0 0 -2.3699 4.4112 2.0003 H 0 0 0 0 0 0 1.1326 1.9068 2.1616 H 0 0 0 0 0 0 -2.7564 0.2033 2.8954 H 0 0 0 0 0 0 0.0855 -0.6115 3.8232 H 0 0 0 0 0 0 0.8321 -0.5345 2.2220 H 0 0 0 0 0 0 -0.7695 -1.2473 2.4112 H 0 0 0 0 0 0 0.4012 4.6210 0.6367 H 0 0 0 0 0 0 -0.0674 5.3960 2.1564 H 0 0 0 0 0 0 1.3543 4.3547 2.1024 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 2 0 0 0 7 30 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 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 24 1 0 0 0 20 21 2 0 0 0 20 33 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 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03853166 > -13.6429 > 8.48725e-05 > 1 > ZINC03853166-785 $$$$ ZINC03853167 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.0372 4.9815 1.1155 C 0 0 0 0 0 0 -5.4929 6.1974 0.4499 C 0 0 0 0 0 0 -6.0486 7.2042 -0.2876 C 0 0 0 0 0 0 -4.9774 8.0660 -0.6527 C 0 0 0 0 0 0 -3.8430 7.5241 -0.1163 C 0 0 0 0 0 0 -4.1521 6.3902 0.5709 O 0 0 0 0 0 0 -2.4739 7.9344 -0.1476 C 0 0 0 0 0 0 -1.3059 7.2444 -0.1974 C 0 0 0 0 0 0 -0.0479 7.9748 -0.0510 C 0 0 0 0 0 0 0.0449 9.2005 0.0148 O 0 0 0 0 0 0 1.0625 7.2423 0.0514 N 0 0 0 0 0 0 1.1809 5.8973 0.0148 C 0 0 0 0 0 0 2.7121 5.2718 0.2579 S 0 0 0 0 0 0 0.0169 5.2029 -0.2313 N 0 0 0 0 0 0 -1.2087 5.7874 -0.4129 C 0 0 0 0 0 0 -2.1714 5.1099 -0.7821 O 0 0 0 0 0 0 0.0596 3.7734 -0.3211 C 0 0 0 0 0 0 -0.1762 2.9844 0.8277 C 0 0 0 0 0 0 -0.1411 1.5781 0.7413 C 0 0 0 0 0 0 0.1307 0.9577 -0.4951 C 0 0 0 0 0 0 0.3631 1.7383 -1.6458 C 0 0 0 0 0 0 0.3232 3.1444 -1.5593 C 0 0 0 0 0 0 0.6486 1.0694 -2.9743 C 0 0 0 0 0 0 -0.3885 0.7369 1.9763 C 0 0 0 0 0 0 -5.9848 5.0792 2.1997 H 0 0 0 0 0 0 -7.0780 4.8161 0.8378 H 0 0 0 0 0 0 -5.4658 4.0988 0.8269 H 0 0 0 0 0 0 -7.0943 7.3045 -0.5390 H 0 0 0 0 0 0 -5.0297 8.9687 -1.2434 H 0 0 0 0 0 0 -2.3937 9.0030 -0.0056 H 0 0 0 0 0 0 1.9183 7.7558 0.1937 H 0 0 0 0 0 0 -0.3826 3.4583 1.7761 H 0 0 0 0 0 0 0.1598 -0.1206 -0.5613 H 0 0 0 0 0 0 0.4961 3.7413 -2.4427 H 0 0 0 0 0 0 -0.2725 0.9667 -3.5484 H 0 0 0 0 0 0 1.3561 1.6574 -3.5596 H 0 0 0 0 0 0 1.0763 0.0770 -2.8296 H 0 0 0 0 0 0 0.5415 0.5973 2.5276 H 0 0 0 0 0 0 -1.1112 1.2188 2.6354 H 0 0 0 0 0 0 -0.7807 -0.2447 1.7089 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 2 0 0 0 7 30 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 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 24 1 0 0 0 20 21 2 0 0 0 20 33 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 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03853167 > -12.9601 > 7.5228e-05 > 1 > ZINC03853167-786 $$$$ ZINC03854482 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.6011 1.9218 1.2345 C 0 0 0 0 0 0 0.1203 1.1807 0.1287 C 0 0 0 0 0 0 0.2584 1.7455 -1.1499 C 0 0 0 0 0 0 0.9314 1.0063 -2.1357 C 0 0 0 0 0 0 1.4501 -0.2180 -1.9132 N 0 0 0 0 0 0 1.3635 -0.7529 -0.6790 C 0 0 0 0 0 0 0.6633 -0.0956 0.3575 C 0 0 0 0 0 0 1.8709 -2.0650 -0.4968 N 0 0 0 0 0 0 2.6530 -2.5840 0.4935 C 0 0 0 0 0 0 3.2839 -1.7133 1.7838 S 0 0 0 0 0 0 2.8201 -3.9114 0.2222 N 0 0 0 0 0 0 3.5413 -4.8794 0.8284 C 0 0 0 0 0 0 4.3337 -4.7464 1.7588 O 0 0 0 0 0 0 3.3737 -6.2251 0.1817 C 0 0 0 0 0 0 2.1087 -6.6663 -0.2713 C 0 0 0 0 0 0 1.9717 -7.9323 -0.8714 C 0 0 0 0 0 0 3.0902 -8.7782 -1.0182 C 0 0 0 0 0 0 4.3554 -8.3525 -0.5493 C 0 0 0 0 0 0 4.4865 -7.0829 0.0519 C 0 0 0 0 0 0 5.5778 -9.2439 -0.6763 C 0 0 0 0 0 0 2.9149 -10.1397 -1.6665 C 0 0 0 0 0 0 -0.1218 1.7366 2.1964 H 0 0 0 0 0 0 -0.5919 2.9973 1.0563 H 0 0 0 0 0 0 -1.6378 1.5911 1.2968 H 0 0 0 0 0 0 -0.1409 2.7221 -1.3809 H 0 0 0 0 0 0 1.0477 1.4029 -3.1335 H 0 0 0 0 0 0 0.5607 -0.5564 1.3297 H 0 0 0 0 0 0 1.7549 -2.6229 -1.3243 H 0 0 0 0 0 0 2.3257 -4.2763 -0.5713 H 0 0 0 0 0 0 1.2291 -6.0512 -0.1478 H 0 0 0 0 0 0 0.9980 -8.2561 -1.2108 H 0 0 0 0 0 0 5.4499 -6.7553 0.4195 H 0 0 0 0 0 0 5.4237 -10.1815 -0.1420 H 0 0 0 0 0 0 5.7803 -9.4691 -1.7234 H 0 0 0 0 0 0 6.4649 -8.7657 -0.2600 H 0 0 0 0 0 0 3.1835 -10.9320 -0.9674 H 0 0 0 0 0 0 1.8831 -10.3047 -1.9774 H 0 0 0 0 0 0 3.5478 -10.2269 -2.5498 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 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 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 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03854482 > -12.2795 > 0.000197555 > 1 > ZINC03854482-787 $$$$ ZINC03854693 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.1516 10.1809 0.7081 C 0 0 0 0 0 0 -1.6417 10.4342 0.8558 C 0 0 0 0 0 0 -0.8477 9.6186 -0.0809 N 0 0 0 0 0 0 -0.3739 8.3944 0.2327 C 0 0 0 0 0 0 -0.5587 7.8077 1.2979 O 0 0 0 0 0 0 0.3372 7.9713 -0.9575 C 0 0 0 0 0 0 1.0001 6.8216 -1.2124 C 0 0 0 0 0 0 1.3097 5.6930 -0.3200 C 0 0 0 0 0 0 1.5894 5.7527 1.0722 C 0 0 0 0 0 0 1.8078 4.4732 1.4987 C 0 0 0 0 0 0 1.6623 3.6316 0.4021 N 0 0 0 0 0 0 1.3540 4.3870 -0.7229 C 0 0 0 0 0 0 1.1282 3.7477 -2.0577 C 0 0 0 0 0 0 1.8039 2.2260 0.4288 C 0 0 0 0 0 0 3.0659 1.6825 0.1196 C 0 0 0 0 0 0 3.2605 0.2905 0.1381 C 0 0 0 0 0 0 2.1917 -0.5611 0.4704 C 0 0 0 0 0 0 0.9229 -0.0292 0.7839 C 0 0 0 0 0 0 0.7172 1.3742 0.7588 C 0 0 0 0 0 0 -0.6553 1.9484 1.0953 C 0 0 0 0 0 0 -0.2031 -0.9819 1.1470 C 0 0 0 0 0 0 2.1406 3.9516 2.8589 C 0 0 0 0 0 0 0.1774 8.9923 -1.8609 N 0 0 0 0 0 0 -0.5299 10.0107 -1.3476 C 0 0 0 0 0 0 -0.8926 11.4102 -2.1724 S 0 0 0 0 0 0 -3.7154 10.7841 1.4203 H 0 0 0 0 0 0 -3.5049 10.4381 -0.2911 H 0 0 0 0 0 0 -3.3989 9.1352 0.8952 H 0 0 0 0 0 0 -1.3413 10.2121 1.8816 H 0 0 0 0 0 0 -1.4274 11.4959 0.7260 H 0 0 0 0 0 0 1.4420 6.7243 -2.1924 H 0 0 0 0 0 0 1.6357 6.6293 1.7018 H 0 0 0 0 0 0 0.4061 2.9344 -1.9817 H 0 0 0 0 0 0 0.7419 4.4626 -2.7831 H 0 0 0 0 0 0 2.0582 3.3371 -2.4508 H 0 0 0 0 0 0 3.8849 2.3413 -0.1295 H 0 0 0 0 0 0 4.2298 -0.1231 -0.0988 H 0 0 0 0 0 0 2.3543 -1.6295 0.4852 H 0 0 0 0 0 0 -0.8351 1.8789 2.1679 H 0 0 0 0 0 0 -0.7600 2.9947 0.8101 H 0 0 0 0 0 0 -1.4425 1.4027 0.5765 H 0 0 0 0 0 0 -0.9713 -0.9755 0.3736 H 0 0 0 0 0 0 0.1586 -2.0052 1.2509 H 0 0 0 0 0 0 -0.6601 -0.6958 2.0946 H 0 0 0 0 0 0 3.0919 3.4193 2.8498 H 0 0 0 0 0 0 2.2175 4.7653 3.5801 H 0 0 0 0 0 0 1.3707 3.2647 3.2106 H 0 0 0 0 0 0 0.5561 8.9931 -2.7943 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 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 M END > ZINC03854693 > 26.5108 > 6.45591e-05 > 1 > ZINC03854693-788 $$$$ ZINC03854720 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 8.6439 -0.3823 -1.7218 C 0 0 0 0 0 0 7.6231 0.7003 -1.4218 C 0 0 0 0 0 0 7.1872 0.8894 -0.0936 C 0 0 0 0 0 0 6.2430 1.8861 0.2129 C 0 0 0 0 0 0 5.7257 2.7088 -0.8116 C 0 0 0 0 0 0 6.1565 2.5169 -2.1437 C 0 0 0 0 0 0 7.1040 1.5189 -2.4534 C 0 0 0 0 0 0 7.5527 1.3399 -3.8926 C 0 0 0 0 0 0 4.7592 3.7217 -0.5053 N 0 0 0 0 0 0 3.4448 3.3361 -0.5324 C 0 0 0 0 0 0 3.1452 2.1669 -0.7887 O 0 0 0 0 0 0 2.4236 4.3641 -0.2511 C 0 0 0 0 0 0 1.0874 4.1244 -0.2530 C 0 0 0 0 0 0 0.3169 2.9567 -0.5569 C 0 0 0 0 0 0 -0.4967 2.2107 0.2488 C 0 0 0 0 0 0 -1.0715 1.1800 -0.5430 C 0 0 0 0 0 0 -0.6155 1.3418 -1.8196 C 0 0 0 0 0 0 0.2234 2.4426 -1.8466 N 0 0 0 0 0 0 0.8777 2.9421 -3.0422 C 0 0 0 0 0 0 2.9017 5.7074 0.0747 C 0 0 0 0 0 0 2.1735 6.6630 0.3417 O 0 0 0 0 0 0 4.2223 5.8938 0.0677 N 0 0 0 0 0 0 5.1920 4.9948 -0.2058 C 0 0 0 0 0 0 6.7674 5.5503 -0.1447 S 0 0 0 0 0 0 8.2337 -1.1102 -2.4220 H 0 0 0 0 0 0 9.5437 0.0520 -2.1577 H 0 0 0 0 0 0 8.9357 -0.9167 -0.8174 H 0 0 0 0 0 0 7.5746 0.2691 0.7014 H 0 0 0 0 0 0 5.9192 2.0149 1.2351 H 0 0 0 0 0 0 5.7598 3.1422 -2.9296 H 0 0 0 0 0 0 7.3176 0.3348 -4.2431 H 0 0 0 0 0 0 7.0586 2.0495 -4.5564 H 0 0 0 0 0 0 8.6282 1.4958 -3.9785 H 0 0 0 0 0 0 0.4438 4.9610 -0.0184 H 0 0 0 0 0 0 -0.6549 2.3806 1.3038 H 0 0 0 0 0 0 -1.7506 0.4068 -0.2140 H 0 0 0 0 0 0 -0.8184 0.7730 -2.7158 H 0 0 0 0 0 0 0.9673 4.0273 -3.0027 H 0 0 0 0 0 0 1.8692 2.4981 -3.1303 H 0 0 0 0 0 0 0.2946 2.6763 -3.9240 H 0 0 0 0 0 0 4.5366 6.8252 0.2919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 M END > ZINC03854720 > -4.71604 > 8.26121e-05 > 1 > ZINC03854720-789 $$$$ ZINC03855025 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.4405 1.0719 -7.2924 C 0 0 0 0 0 0 -2.5375 1.2826 -8.1475 C 0 0 0 0 0 0 -3.4130 2.3594 -7.9122 C 0 0 0 0 0 0 -3.2005 3.2319 -6.8262 C 0 0 0 0 0 0 -2.0960 3.0250 -5.9618 C 0 0 0 0 0 0 -1.2211 1.9401 -6.2054 C 0 0 0 0 0 0 -1.8207 3.9460 -4.8109 C 0 0 0 0 0 0 -1.7274 5.1600 -4.9780 O 0 0 0 0 0 0 -1.6851 3.3171 -3.6334 N 0 0 0 0 0 0 -1.4760 3.9038 -2.3620 C 0 0 0 0 0 0 -2.3480 3.6012 -1.2840 C 0 0 0 0 0 0 -2.0699 4.1696 -0.0081 C 0 0 0 0 0 0 -0.9966 4.9478 0.2475 N 0 0 0 0 0 0 -0.1794 5.1942 -0.7857 C 0 0 0 0 0 0 -0.3575 4.7087 -2.0699 C 0 0 0 0 0 0 0.7605 5.1565 -2.9777 C 0 0 0 0 0 0 1.7885 5.7922 -2.0106 C 0 0 0 0 0 0 1.0684 6.0199 -0.6600 C 0 0 0 0 0 0 -2.9646 3.9184 1.1943 C 0 0 0 0 0 0 -4.3589 3.4027 0.8163 C 0 0 0 0 0 0 -4.2644 2.2681 -0.2074 C 0 0 0 0 0 0 -3.5896 2.7381 -1.5045 C 0 0 0 0 0 0 -4.5441 4.7147 -6.5234 Br 0 0 0 0 0 0 -0.7629 0.2496 -7.4757 H 0 0 0 0 0 0 -2.7082 0.6209 -8.9846 H 0 0 0 0 0 0 -4.2592 2.5201 -8.5641 H 0 0 0 0 0 0 -0.3627 1.7808 -5.5678 H 0 0 0 0 0 0 -1.9070 2.3370 -3.6368 H 0 0 0 0 0 0 1.1799 4.3260 -3.5459 H 0 0 0 0 0 0 0.3815 5.9030 -3.6763 H 0 0 0 0 0 0 2.5904 5.0714 -1.8478 H 0 0 0 0 0 0 2.2473 6.6974 -2.4087 H 0 0 0 0 0 0 1.6697 5.7057 0.1932 H 0 0 0 0 0 0 0.7887 7.0652 -0.5276 H 0 0 0 0 0 0 -2.4614 3.1911 1.8317 H 0 0 0 0 0 0 -3.0536 4.8353 1.7785 H 0 0 0 0 0 0 -4.9386 4.2207 0.3865 H 0 0 0 0 0 0 -4.8921 3.0769 1.7095 H 0 0 0 0 0 0 -5.2528 1.8618 -0.4259 H 0 0 0 0 0 0 -3.6856 1.4510 0.2262 H 0 0 0 0 0 0 -3.3408 1.8664 -2.1097 H 0 0 0 0 0 0 -4.2975 3.3313 -2.0857 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC03855025 > 1.51924 > 9.05398e-05 > 1 > ZINC03855025-790 $$$$ ZINC03858456 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.1064 -1.3919 0.3602 C 0 0 0 0 0 0 7.2638 -0.1335 0.3676 C 0 0 0 0 0 0 6.2256 0.0169 1.3095 C 0 0 0 0 0 0 5.4397 1.1849 1.3165 C 0 0 0 0 0 0 5.6891 2.2141 0.3799 C 0 0 0 0 0 0 6.7253 2.0572 -0.5688 C 0 0 0 0 0 0 7.5094 0.8879 -0.5725 C 0 0 0 0 0 0 4.8880 3.4028 0.3807 N 0 0 0 0 0 0 3.7683 3.3840 -0.4096 C 0 0 0 0 0 0 3.4331 2.3399 -0.9737 O 0 0 0 0 0 0 2.9883 4.6342 -0.5200 C 0 0 0 0 0 0 1.9553 4.8425 -1.3792 C 0 0 0 0 0 0 1.4381 4.0248 -2.4896 C 0 0 0 0 0 0 2.1989 3.2776 -3.4266 C 0 0 0 0 0 0 1.3174 2.6826 -4.2835 C 0 0 0 0 0 0 0.0324 3.0613 -3.9051 N 0 0 0 0 0 0 0.1119 3.8867 -2.7878 C 0 0 0 0 0 0 -1.1052 4.4495 -2.1229 C 0 0 0 0 0 0 -1.1977 2.6468 -4.5608 C 0 0 0 0 0 0 1.5827 1.7725 -5.4384 C 0 0 0 0 0 0 3.3491 5.7153 0.3987 C 0 0 0 0 0 0 2.7307 6.7739 0.5140 O 0 0 0 0 0 0 4.4465 5.5387 1.1359 N 0 0 0 0 0 0 5.2691 4.4689 1.1648 C 0 0 0 0 0 0 6.6149 4.5828 2.1505 S 0 0 0 0 0 0 7.6572 -2.1409 -0.2922 H 0 0 0 0 0 0 9.1149 -1.1833 0.0019 H 0 0 0 0 0 0 8.1870 -1.8125 1.3630 H 0 0 0 0 0 0 6.0259 -0.7628 2.0300 H 0 0 0 0 0 0 4.6459 1.2867 2.0418 H 0 0 0 0 0 0 6.9241 2.8317 -1.2948 H 0 0 0 0 0 0 8.2993 0.7792 -1.3014 H 0 0 0 0 0 0 1.4642 5.8045 -1.3344 H 0 0 0 0 0 0 3.2734 3.1747 -3.4681 H 0 0 0 0 0 0 -1.5628 5.2209 -2.7421 H 0 0 0 0 0 0 -1.8460 3.6713 -1.9392 H 0 0 0 0 0 0 -0.8587 4.8974 -1.1606 H 0 0 0 0 0 0 -1.5809 1.7473 -4.0789 H 0 0 0 0 0 0 -1.9478 3.4346 -4.4977 H 0 0 0 0 0 0 -1.0209 2.4391 -5.6155 H 0 0 0 0 0 0 1.0056 0.8518 -5.3520 H 0 0 0 0 0 0 1.3266 2.2545 -6.3818 H 0 0 0 0 0 0 2.6370 1.4982 -5.4798 H 0 0 0 0 0 0 4.7024 6.3078 1.7351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 M END > ZINC03858456 > -7.88047 > 0.0001032 > 1 > ZINC03858456-791 $$$$ ZINC03858816 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.2444 2.1192 -0.7689 C 0 0 0 0 0 0 -3.5627 2.4973 -0.4500 C 0 0 0 0 0 0 -4.2942 1.8066 0.5426 C 0 0 0 0 0 0 -3.6672 0.7286 1.2078 C 0 0 0 0 0 0 -2.3493 0.3497 0.8877 C 0 0 0 0 0 0 -1.6220 1.0437 -0.1043 C 0 0 0 0 0 0 -0.2543 0.6659 -0.5002 C 0 0 0 0 0 0 0.3006 -0.5631 -0.4703 C 0 0 0 0 0 0 1.6621 -0.8719 -0.8198 C 0 0 0 0 0 0 2.5342 -0.0811 -1.1786 O 0 0 0 0 0 0 1.7642 -2.2158 -0.6644 N 0 0 0 0 0 0 0.5814 -2.7761 -0.2600 C 0 0 0 0 0 0 0.1673 -4.3572 0.0595 S 0 0 0 0 0 0 -0.2847 -1.7570 -0.1518 N 0 0 0 0 0 0 2.9560 -3.0264 -0.8900 C 0 0 0 0 0 0 4.3431 -2.4889 -0.5701 C 0 0 0 0 0 0 3.9351 -2.6890 -2.0047 C 0 0 0 0 0 0 -5.5638 2.1691 0.8499 N 0 0 0 0 0 0 -6.2578 3.3454 0.3334 C 0 0 0 0 0 0 -7.5370 3.4923 1.1554 C 0 0 0 0 0 0 -7.8448 2.0623 1.5730 C 0 0 0 0 0 0 -6.4578 1.4474 1.7510 C 0 0 0 0 0 0 -1.7150 2.6615 -1.5388 H 0 0 0 0 0 0 -4.0028 3.3225 -0.9881 H 0 0 0 0 0 0 -4.1837 0.1822 1.9818 H 0 0 0 0 0 0 -1.9013 -0.4615 1.4400 H 0 0 0 0 0 0 0.3820 1.4899 -0.7970 H 0 0 0 0 0 0 -1.2575 -1.8681 0.0871 H 0 0 0 0 0 0 2.8607 -4.0954 -0.7119 H 0 0 0 0 0 0 4.4507 -1.4666 -0.2140 H 0 0 0 0 0 0 5.0644 -3.1907 -0.1558 H 0 0 0 0 0 0 4.3867 -3.5230 -2.5385 H 0 0 0 0 0 0 3.7687 -1.8009 -2.6105 H 0 0 0 0 0 0 -5.6424 4.2434 0.4060 H 0 0 0 0 0 0 -6.4970 3.1821 -0.7186 H 0 0 0 0 0 0 -8.3482 3.9623 0.5988 H 0 0 0 0 0 0 -7.3377 4.0990 2.0398 H 0 0 0 0 0 0 -8.3735 1.5497 0.7681 H 0 0 0 0 0 0 -8.4565 1.9989 2.4733 H 0 0 0 0 0 0 -6.4747 0.3781 1.5347 H 0 0 0 0 0 0 -6.1103 1.5807 2.7766 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 18 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 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03858816 > 52.4326 > 8.30235e-05 > 1 > ZINC03858816-792 $$$$ ZINC03858862 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.4179 0.4391 -3.2854 C 0 0 0 0 0 0 -0.3399 1.8459 -2.7205 C 0 0 0 0 0 0 -0.7506 2.0811 -1.3919 C 0 0 0 0 0 0 -0.6890 3.3755 -0.8445 C 0 0 0 0 0 0 -0.2194 4.4543 -1.6251 C 0 0 0 0 0 0 0.1961 4.2186 -2.9543 C 0 0 0 0 0 0 0.1382 2.9216 -3.5063 C 0 0 0 0 0 0 0.5927 2.7020 -4.9381 C 0 0 0 0 0 0 -0.1488 5.7672 -1.0747 N 0 0 0 0 0 0 1.0271 6.3869 -0.8389 C 0 0 0 0 0 0 2.1471 5.9401 -1.0837 O 0 0 0 0 0 0 0.6515 7.6673 -0.2742 C 0 0 0 0 0 0 1.4297 8.6952 0.1336 C 0 0 0 0 0 0 2.8970 8.7853 0.2374 C 0 0 0 0 0 0 3.6954 7.7289 0.7271 C 0 0 0 0 0 0 5.0955 7.8604 0.8046 C 0 0 0 0 0 0 5.7271 9.0604 0.3968 C 0 0 0 0 0 0 4.9271 10.1151 -0.0821 C 0 0 0 0 0 0 3.5278 9.9813 -0.1614 C 0 0 0 0 0 0 7.0869 9.2764 0.4377 O 0 0 0 0 0 0 7.9197 8.2123 0.8741 C 0 0 0 0 0 0 -0.7201 7.6754 -0.2667 N 0 0 0 0 0 0 -1.2307 6.5301 -0.7455 C 0 0 0 0 0 0 -2.8613 6.2232 -0.8802 S 0 0 0 0 0 0 -1.0722 0.4138 -4.1570 H 0 0 0 0 0 0 0.5717 0.0919 -3.5827 H 0 0 0 0 0 0 -0.8123 -0.2639 -2.5515 H 0 0 0 0 0 0 -1.1183 1.2687 -0.7823 H 0 0 0 0 0 0 -1.0110 3.5361 0.1740 H 0 0 0 0 0 0 0.5651 5.0393 -3.5522 H 0 0 0 0 0 0 -0.2271 2.3156 -5.5437 H 0 0 0 0 0 0 0.9367 3.6305 -5.3944 H 0 0 0 0 0 0 1.4167 1.9891 -4.9716 H 0 0 0 0 0 0 0.9197 9.5717 0.5051 H 0 0 0 0 0 0 3.2438 6.8045 1.0550 H 0 0 0 0 0 0 5.6614 7.0226 1.1811 H 0 0 0 0 0 0 5.3963 11.0361 -0.3956 H 0 0 0 0 0 0 2.9416 10.8064 -0.5388 H 0 0 0 0 0 0 8.9615 8.5292 0.8291 H 0 0 0 0 0 0 7.7039 7.9354 1.9068 H 0 0 0 0 0 0 7.8142 7.3350 0.2343 H 0 0 0 0 0 0 -1.2871 8.4440 0.0546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 M END > ZINC03858862 > 37.6076 > 8.89752e-05 > 1 > ZINC03858862-793 $$$$ ZINC03859670 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.5641 0.8677 -3.4871 C 0 0 0 0 0 0 6.5947 -0.1333 -2.9516 C 0 0 0 0 0 0 7.1347 0.2670 -1.5849 C 0 0 0 0 0 0 8.1607 1.2344 -1.5318 C 0 0 0 0 0 0 8.6971 1.6471 -0.2981 C 0 0 0 0 0 0 8.2088 1.0957 0.8997 C 0 0 0 0 0 0 7.1853 0.1315 0.8626 C 0 0 0 0 0 0 6.6425 -0.2944 -0.3729 C 0 0 0 0 0 0 5.5935 -1.2754 -0.3605 N 0 0 0 0 0 0 4.3128 -0.7984 -0.2497 C 0 0 0 0 0 0 4.1091 0.4177 -0.2479 O 0 0 0 0 0 0 3.2177 -1.7874 -0.1623 C 0 0 0 0 0 0 1.9091 -1.4924 0.0597 C 0 0 0 0 0 0 1.2496 -0.2240 0.4123 C 0 0 0 0 0 0 1.7090 0.7415 1.3457 C 0 0 0 0 0 0 0.7861 1.7478 1.3766 C 0 0 0 0 0 0 -0.2304 1.4224 0.4827 N 0 0 0 0 0 0 0.0547 0.1928 -0.1030 C 0 0 0 0 0 0 -0.8579 -0.4437 -1.1043 C 0 0 0 0 0 0 -1.4079 2.2324 0.2129 C 0 0 0 0 0 0 0.7791 3.0059 2.1824 C 0 0 0 0 0 0 3.5810 -3.1905 -0.3668 C 0 0 0 0 0 0 2.7781 -4.1224 -0.4228 O 0 0 0 0 0 0 4.8810 -3.4682 -0.4710 N 0 0 0 0 0 0 5.9224 -2.6103 -0.4468 C 0 0 0 0 0 0 7.4499 -3.2833 -0.5448 S 0 0 0 0 0 0 5.9964 1.8639 -3.5831 H 0 0 0 0 0 0 5.2002 0.5665 -4.4693 H 0 0 0 0 0 0 4.7033 0.9457 -2.8229 H 0 0 0 0 0 0 7.4321 -0.2001 -3.6472 H 0 0 0 0 0 0 6.1625 -1.1321 -2.9248 H 0 0 0 0 0 0 8.5405 1.6685 -2.4451 H 0 0 0 0 0 0 9.4820 2.3890 -0.2713 H 0 0 0 0 0 0 8.6178 1.4132 1.8476 H 0 0 0 0 0 0 6.8176 -0.2817 1.7902 H 0 0 0 0 0 0 1.2142 -2.3201 0.0825 H 0 0 0 0 0 0 2.6170 0.7098 1.9299 H 0 0 0 0 0 0 -0.8744 0.1296 -2.0311 H 0 0 0 0 0 0 -0.5362 -1.4555 -1.3490 H 0 0 0 0 0 0 -1.8760 -0.5062 -0.7204 H 0 0 0 0 0 0 -2.2169 1.9314 0.8782 H 0 0 0 0 0 0 -1.1918 3.2888 0.3682 H 0 0 0 0 0 0 -1.7289 2.1078 -0.8208 H 0 0 0 0 0 0 -0.1531 3.1122 2.7372 H 0 0 0 0 0 0 1.5968 3.0079 2.9034 H 0 0 0 0 0 0 0.9018 3.8786 1.5409 H 0 0 0 0 0 0 5.1157 -4.4434 -0.5708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 M END > ZINC03859670 > -8.50147 > 7.58629e-05 > 1 > ZINC03859670-794 $$$$ ZINC03859720 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 8.3075 2.0593 -2.9266 C 0 0 0 0 0 0 8.0075 1.3191 -1.6345 C 0 0 0 0 0 0 8.7619 1.6358 -0.4859 C 0 0 0 0 0 0 8.5060 0.9913 0.7360 C 0 0 0 0 0 0 7.4909 0.0242 0.8186 C 0 0 0 0 0 0 6.7306 -0.3150 -0.3241 C 0 0 0 0 0 0 6.9893 0.3330 -1.5651 C 0 0 0 0 0 0 6.1685 -0.0081 -2.8049 C 0 0 0 0 0 0 5.6901 -1.2959 -0.1911 N 0 0 0 0 0 0 4.4320 -0.8178 0.0681 C 0 0 0 0 0 0 4.2645 0.3808 0.3052 O 0 0 0 0 0 0 3.3215 -1.7918 0.0776 C 0 0 0 0 0 0 1.9999 -1.4751 0.1075 C 0 0 0 0 0 0 1.3123 -0.1791 -0.0236 C 0 0 0 0 0 0 1.6661 0.8918 -0.8859 C 0 0 0 0 0 0 0.7563 1.8909 -0.6875 C 0 0 0 0 0 0 -0.1589 1.4517 0.2652 N 0 0 0 0 0 0 0.1950 0.1717 0.6800 C 0 0 0 0 0 0 -0.5824 -0.5741 1.7191 C 0 0 0 0 0 0 -1.2927 2.2151 0.7620 C 0 0 0 0 0 0 0.6763 3.2423 -1.3196 C 0 0 0 0 0 0 3.6933 -3.2073 0.0816 C 0 0 0 0 0 0 2.9017 -4.1403 0.2201 O 0 0 0 0 0 0 4.9813 -3.4916 -0.1171 N 0 0 0 0 0 0 6.0060 -2.6323 -0.3018 C 0 0 0 0 0 0 7.5004 -3.3069 -0.6291 S 0 0 0 0 0 0 7.3943 2.4728 -3.3553 H 0 0 0 0 0 0 8.9967 2.8875 -2.7601 H 0 0 0 0 0 0 8.7634 1.3862 -3.6530 H 0 0 0 0 0 0 9.5413 2.3826 -0.5334 H 0 0 0 0 0 0 9.0848 1.2432 1.6123 H 0 0 0 0 0 0 7.2972 -0.4577 1.7655 H 0 0 0 0 0 0 5.3109 0.6612 -2.8751 H 0 0 0 0 0 0 6.7547 0.0859 -3.7177 H 0 0 0 0 0 0 5.8012 -1.0327 -2.7863 H 0 0 0 0 0 0 1.2974 -2.2966 0.1297 H 0 0 0 0 0 0 2.5000 0.9366 -1.5709 H 0 0 0 0 0 0 -1.5447 -0.8989 1.3237 H 0 0 0 0 0 0 -0.0442 -1.4598 2.0557 H 0 0 0 0 0 0 -0.7628 0.0490 2.5951 H 0 0 0 0 0 0 -0.9959 2.7680 1.6532 H 0 0 0 0 0 0 -1.6449 2.9171 0.0071 H 0 0 0 0 0 0 -2.1198 1.5511 1.0110 H 0 0 0 0 0 0 0.6219 4.0255 -0.5633 H 0 0 0 0 0 0 1.5578 3.4355 -1.9313 H 0 0 0 0 0 0 -0.1997 3.3209 -1.9632 H 0 0 0 0 0 0 5.2151 -4.4713 -0.1564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 M END > ZINC03859720 > -10.2948 > 0.000108087 > 1 > ZINC03859720-795 $$$$ ZINC03859818 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 6.5775 9.1574 2.2182 C 0 0 0 0 0 0 6.4839 8.2113 1.0390 C 0 0 0 0 0 0 7.1523 8.5143 -0.1657 C 0 0 0 0 0 0 7.0669 7.6374 -1.2674 C 0 0 0 0 0 0 6.3053 6.4550 -1.1631 C 0 0 0 0 0 0 5.6360 6.1519 0.0389 C 0 0 0 0 0 0 5.7236 7.0277 1.1388 C 0 0 0 0 0 0 4.8730 4.9699 0.1408 N 0 0 0 0 0 0 5.3926 3.6944 0.3279 C 0 0 0 0 0 0 4.3429 2.8210 0.3757 C 0 0 0 0 0 0 3.1501 3.5815 0.2281 C 0 0 0 0 0 0 3.4866 4.8980 0.0692 C 0 0 0 0 0 0 2.6448 6.1183 -0.1478 C 0 0 0 0 0 0 1.7665 3.0767 0.1973 C 0 0 0 0 0 0 1.3373 1.8165 -0.0249 C 0 0 0 0 0 0 -0.0712 1.4462 0.0053 C 0 0 0 0 0 0 -1.0200 2.1911 0.2419 O 0 0 0 0 0 0 -0.2344 0.1488 -0.2651 N 0 0 0 0 0 0 0.8391 -0.6141 -0.5222 C 0 0 0 0 0 0 0.8012 -2.2339 -0.8738 S 0 0 0 0 0 0 2.2640 0.3685 -0.4273 S 0 0 0 0 0 0 6.8616 3.4449 0.4482 C 0 0 0 0 0 0 7.7842 7.9692 -2.5596 C 0 0 0 0 0 0 5.8151 9.9327 2.1398 H 0 0 0 0 0 0 6.4317 8.6258 3.1591 H 0 0 0 0 0 0 7.5554 9.6385 2.2528 H 0 0 0 0 0 0 7.7317 9.4234 -0.2455 H 0 0 0 0 0 0 6.2256 5.7756 -1.9993 H 0 0 0 0 0 0 5.2041 6.7821 2.0537 H 0 0 0 0 0 0 4.4415 1.7565 0.5211 H 0 0 0 0 0 0 2.5361 6.6806 0.7794 H 0 0 0 0 0 0 3.0903 6.7778 -0.8929 H 0 0 0 0 0 0 1.6486 5.8573 -0.5030 H 0 0 0 0 0 0 1.0134 3.8178 0.4272 H 0 0 0 0 0 0 -1.1536 -0.2595 -0.2798 H 0 0 0 0 0 0 7.3736 3.6799 -0.4850 H 0 0 0 0 0 0 7.2978 4.0569 1.2382 H 0 0 0 0 0 0 7.0616 2.4002 0.6861 H 0 0 0 0 0 0 7.1600 8.6105 -3.1821 H 0 0 0 0 0 0 8.7215 8.4896 -2.3603 H 0 0 0 0 0 0 8.0158 7.0644 -3.1224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03859818 > -13.7996 > 0.00010849 > 1 > ZINC03859818-796 $$$$ ZINC03860043 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.8411 4.3886 -0.8262 C 0 0 0 0 0 0 -3.6133 3.5213 -0.6403 C 0 0 0 0 0 0 -2.8379 3.6351 0.5330 C 0 0 0 0 0 0 -1.6944 2.8305 0.7046 C 0 0 0 0 0 0 -1.3244 1.9122 -0.2974 C 0 0 0 0 0 0 -2.0948 1.7974 -1.4710 C 0 0 0 0 0 0 -3.2383 2.6020 -1.6427 C 0 0 0 0 0 0 -0.1792 1.1075 -0.1267 N 0 0 0 0 0 0 -0.1851 -0.2188 0.2910 C 0 0 0 0 0 0 1.1121 -0.6469 0.3327 C 0 0 0 0 0 0 1.9287 0.4420 -0.0757 C 0 0 0 0 0 0 1.1301 1.5162 -0.3501 C 0 0 0 0 0 0 1.4579 2.9019 -0.8119 C 0 0 0 0 0 0 3.3975 0.4581 -0.1742 C 0 0 0 0 0 0 4.2662 -0.4709 -0.6551 C 0 0 0 0 0 0 3.8667 -1.7017 -1.3509 C 0 0 0 0 0 0 2.7239 -2.0200 -1.6682 O 0 0 0 0 0 0 4.8471 -2.5461 -1.6775 N 0 0 0 0 0 0 6.1766 -2.3980 -1.5016 C 0 0 0 0 0 0 7.1542 -3.6558 -2.0066 S 0 0 0 0 0 0 6.5731 -1.2099 -0.9308 N 0 0 0 0 0 0 5.7136 -0.2289 -0.5152 C 0 0 0 0 0 0 6.1429 0.8202 -0.0238 O 0 0 0 0 0 0 8.0298 -0.9785 -0.7539 C 0 0 0 0 0 0 -1.4513 -0.9446 0.6128 C 0 0 0 0 0 0 -4.5708 5.3224 -1.3196 H 0 0 0 0 0 0 -5.5883 3.8808 -1.4369 H 0 0 0 0 0 0 -5.2991 4.6272 0.1342 H 0 0 0 0 0 0 -3.1151 4.3380 1.3052 H 0 0 0 0 0 0 -1.0990 2.9132 1.6021 H 0 0 0 0 0 0 -1.8036 1.0923 -2.2359 H 0 0 0 0 0 0 -3.8233 2.5096 -2.5464 H 0 0 0 0 0 0 1.4323 -1.6364 0.6239 H 0 0 0 0 0 0 1.2480 3.6300 -0.0285 H 0 0 0 0 0 0 2.5100 2.9927 -1.0806 H 0 0 0 0 0 0 0.8694 3.1695 -1.6897 H 0 0 0 0 0 0 3.8176 1.3328 0.3024 H 0 0 0 0 0 0 4.5532 -3.3983 -2.1286 H 0 0 0 0 0 0 8.5468 -1.0190 -1.7141 H 0 0 0 0 0 0 8.3082 -0.0208 -0.3130 H 0 0 0 0 0 0 8.4642 -1.7388 -0.1026 H 0 0 0 0 0 0 -2.0786 -1.0424 -0.2733 H 0 0 0 0 0 0 -1.2416 -1.9469 0.9862 H 0 0 0 0 0 0 -2.0214 -0.4150 1.3764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 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 33 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03860043 > -19.0425 > 6.44057e-05 > 1 > ZINC03860043-797 $$$$ ZINC03860044 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.0694 2.1464 -0.3704 C 0 0 0 0 0 0 -0.7833 2.5127 0.9143 C 0 0 0 0 0 0 -2.1933 2.5446 0.9559 C 0 0 0 0 0 0 -2.8571 2.8829 2.1514 C 0 0 0 0 0 0 -2.1117 3.1883 3.3069 C 0 0 0 0 0 0 -0.7040 3.1554 3.2698 C 0 0 0 0 0 0 -0.0401 2.8172 2.0743 C 0 0 0 0 0 0 -2.7754 3.5256 4.5043 N 0 0 0 0 0 0 -2.9720 4.8188 4.9760 C 0 0 0 0 0 0 -3.6497 4.7306 6.1593 C 0 0 0 0 0 0 -3.8672 3.3505 6.4191 C 0 0 0 0 0 0 -3.3322 2.6179 5.3971 C 0 0 0 0 0 0 -3.2747 1.1408 5.1611 C 0 0 0 0 0 0 -4.5689 2.7680 7.5751 C 0 0 0 0 0 0 -4.5489 3.1034 8.8926 C 0 0 0 0 0 0 -5.4744 2.4144 9.7938 C 0 0 0 0 0 0 -6.2234 1.4956 9.4614 O 0 0 0 0 0 0 -5.5163 2.8411 11.0568 N 0 0 0 0 0 0 -4.7968 3.8297 11.6274 C 0 0 0 0 0 0 -5.1143 4.1657 13.2334 S 0 0 0 0 0 0 -3.8687 4.4385 10.8127 N 0 0 0 0 0 0 -3.6372 4.0904 9.5074 C 0 0 0 0 0 0 -2.6892 4.5871 8.8972 O 0 0 0 0 0 0 -3.0343 5.5180 11.4013 C 0 0 0 0 0 0 -2.4826 6.0190 4.2319 C 0 0 0 0 0 0 0.0942 1.0695 -0.4158 H 0 0 0 0 0 0 0.8987 2.6442 -0.4339 H 0 0 0 0 0 0 -0.6561 2.4421 -1.2407 H 0 0 0 0 0 0 -2.7715 2.3106 0.0737 H 0 0 0 0 0 0 -3.9364 2.9103 2.1871 H 0 0 0 0 0 0 -0.1393 3.3891 4.1607 H 0 0 0 0 0 0 1.0398 2.7924 2.0540 H 0 0 0 0 0 0 -3.9499 5.5699 6.7694 H 0 0 0 0 0 0 -2.2551 0.8203 4.9462 H 0 0 0 0 0 0 -3.6171 0.5853 6.0336 H 0 0 0 0 0 0 -3.9033 0.8598 4.3162 H 0 0 0 0 0 0 -5.2785 2.0118 7.2690 H 0 0 0 0 0 0 -6.1786 2.3745 11.6567 H 0 0 0 0 0 0 -3.6561 6.3010 11.8385 H 0 0 0 0 0 0 -2.3902 5.1177 12.1859 H 0 0 0 0 0 0 -2.3776 6.0402 10.7045 H 0 0 0 0 0 0 -2.8784 6.0367 3.2162 H 0 0 0 0 0 0 -2.7928 6.9382 4.7287 H 0 0 0 0 0 0 -1.3942 6.0218 4.1731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 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 33 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03860044 > -18.369 > 9.49002e-05 > 1 > ZINC03860044-798 $$$$ ZINC03861840 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.2025 6.2808 -2.9582 C 0 0 0 0 0 0 4.2106 5.1643 -3.2232 C 0 0 0 0 0 0 4.2974 4.0603 -2.4382 C 0 0 0 0 0 0 5.2253 3.0778 -2.7326 N 0 0 0 0 0 0 6.0841 3.0515 -3.9009 C 0 0 2 0 0 0 7.1180 2.8603 -3.6110 H 0 0 0 0 0 0 6.0035 4.3002 -4.7564 C 0 0 0 0 0 0 5.0929 5.3300 -4.4136 C 0 0 0 0 0 0 5.0534 6.4889 -5.2282 C 0 0 0 0 0 0 5.8939 6.6141 -6.3513 C 0 0 0 0 0 0 6.7891 5.5816 -6.6813 C 0 0 0 0 0 0 6.8434 4.4254 -5.8828 C 0 0 0 0 0 0 5.4446 1.5168 -4.9949 Br 0 0 0 0 0 0 3.4521 3.9135 -1.3538 N 0 0 0 0 0 0 3.3113 2.7381 -0.5053 C 0 0 0 0 0 0 2.4234 1.6648 -1.1688 C 0 0 1 0 0 0 2.5618 0.2889 -0.4960 C 0 0 0 0 0 0 1.6272 -0.8101 -1.0004 C 0 0 0 0 0 0 0.1696 -0.3196 -1.0757 C 0 0 0 0 0 0 0.0421 1.0010 -1.8531 C 0 0 0 0 0 0 0.9398 2.0912 -1.2419 C 0 0 0 0 0 0 3.3944 0.0613 0.3800 O 0 0 0 0 0 0 2.5672 6.1160 -2.0910 H 0 0 0 0 0 0 3.7252 7.2230 -2.7933 H 0 0 0 0 0 0 2.5425 6.3951 -3.8183 H 0 0 0 0 0 0 5.2650 2.2560 -2.1507 H 0 0 0 0 0 0 4.3777 7.3009 -5.0095 H 0 0 0 0 0 0 5.8477 7.5039 -6.9620 H 0 0 0 0 0 0 7.4307 5.6751 -7.5456 H 0 0 0 0 0 0 7.5273 3.6295 -6.1394 H 0 0 0 0 0 0 2.8263 4.6830 -1.1555 H 0 0 0 0 0 0 2.8860 3.0375 0.4534 H 0 0 0 0 0 0 4.3039 2.3431 -0.2840 H 0 0 0 0 0 0 1.7050 -1.6780 -0.3453 H 0 0 0 0 0 0 1.9712 -1.1213 -1.9866 H 0 0 0 0 0 0 -0.2220 -0.1898 -0.0654 H 0 0 0 0 0 0 -0.4492 -1.0850 -1.5452 H 0 0 0 0 0 0 0.3155 0.8430 -2.8979 H 0 0 0 0 0 0 -0.9971 1.3332 -1.8556 H 0 0 0 0 0 0 0.8518 3.0001 -1.8383 H 0 0 0 0 0 0 0.5801 2.3450 -0.2437 H 0 0 0 0 0 0 2.7834 1.5199 -2.1880 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 21 1 0 0 0 16 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC03861840 > 5_S_13_4_7_6 > 16_S_17_15_21_42 > 7.9579 > 8.0068e-05 > 1 > 5_S_13_4_7_6 > 16_S_17_15_21_42 > 5_S_13_4_7_6 > 16_S_17_15_21_42 > ZINC03861840-799 $$$$ ZINC03863399 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.5786 4.1158 -6.4807 C 0 0 0 0 0 0 -3.7074 5.3503 -7.1468 C 0 0 0 0 0 0 -3.4976 6.5533 -6.4492 C 0 0 0 0 0 0 -3.1551 6.5219 -5.0858 C 0 0 0 0 0 0 -3.0256 5.2892 -4.4165 C 0 0 0 0 0 0 -3.2472 4.0730 -5.1087 C 0 0 0 0 0 0 -3.1169 2.7898 -4.5103 N 0 0 0 0 0 0 -3.1482 2.4479 -3.2103 C 0 0 0 0 0 0 -3.3306 3.2456 -2.2922 O 0 0 0 0 0 0 -2.9601 0.9787 -2.9821 C 0 0 0 0 0 0 -3.2609 0.4361 -1.5928 C 0 0 2 0 0 0 -3.4895 1.1590 -0.8109 H 0 0 0 0 0 0 -1.8337 0.4605 -2.0933 C 0 0 2 0 0 0 -1.4279 -0.5031 -2.3935 H 0 0 0 0 0 0 -0.7566 1.3623 -1.4942 C 0 0 0 0 0 0 -0.1933 0.8561 -0.1568 C 0 0 0 0 0 0 -1.1760 1.0506 0.9835 C 0 0 0 0 0 0 -1.3906 0.2149 2.0143 C 0 0 0 0 0 0 -0.6707 -1.0909 2.2946 C 0 0 0 0 0 0 -1.5322 -2.3138 1.9506 C 0 0 0 0 0 0 -1.4563 -2.6753 0.4790 C 0 0 0 0 0 0 -2.3894 -2.4392 -0.4596 C 0 0 0 0 0 0 -3.7113 -1.7183 -0.2659 C 0 0 0 0 0 0 -4.0807 -0.8399 -1.4726 C 0 0 0 0 0 0 -3.6204 7.7380 -7.0913 F 0 0 0 0 0 0 -3.7449 3.2042 -7.0355 H 0 0 0 0 0 0 -3.9671 5.3801 -8.1944 H 0 0 0 0 0 0 -2.9890 7.4467 -4.5536 H 0 0 0 0 0 0 -2.7482 5.3038 -3.3731 H 0 0 0 0 0 0 -3.0266 2.0174 -5.1493 H 0 0 0 0 0 0 -3.2039 0.3413 -3.8300 H 0 0 0 0 0 0 -1.1270 2.3776 -1.3578 H 0 0 0 0 0 0 0.0545 1.4350 -2.2191 H 0 0 0 0 0 0 0.1078 -0.1872 -0.2464 H 0 0 0 0 0 0 0.7048 1.4238 0.0878 H 0 0 0 0 0 0 -1.7576 1.9612 0.9418 H 0 0 0 0 0 0 -2.1521 0.4823 2.7329 H 0 0 0 0 0 0 -0.4370 -1.1010 3.3597 H 0 0 0 0 0 0 0.2900 -1.1343 1.7816 H 0 0 0 0 0 0 -2.5634 -2.1654 2.2713 H 0 0 0 0 0 0 -1.1718 -3.1785 2.5087 H 0 0 0 0 0 0 -0.5480 -3.1774 0.1779 H 0 0 0 0 0 0 -2.1958 -2.7914 -1.4624 H 0 0 0 0 0 0 -3.7035 -1.1172 0.6431 H 0 0 0 0 0 0 -4.4805 -2.4793 -0.1319 H 0 0 0 0 0 0 -5.1287 -0.5486 -1.3926 H 0 0 0 0 0 0 -3.9992 -1.4198 -2.3927 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 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC03863399 > 11_S_10_13_24_12 > 13_S_10_11_15_14 > 17.8288 > 9.99852e-05 > 1 > 11_S_10_13_24_12 > 13_S_10_11_15_14 > 11_S_10_13_24_12 > 13_S_10_11_15_14 > ZINC03863399-800 $$$$ ZINC03863403 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.6370 1.8212 -0.7166 C 0 0 0 0 0 0 0.7517 3.1787 -1.0748 C 0 0 0 0 0 0 -0.3829 4.0099 -1.0625 C 0 0 0 0 0 0 -1.6340 3.4830 -0.6953 C 0 0 0 0 0 0 -1.7523 2.1262 -0.3360 C 0 0 0 0 0 0 -0.6120 1.2859 -0.3337 C 0 0 0 0 0 0 -0.6603 -0.0964 -0.0094 N 0 0 0 0 0 0 -1.5971 -0.7726 0.6763 C 0 0 0 0 0 0 -2.5230 -0.2430 1.2868 O 0 0 0 0 0 0 -1.3295 -2.2399 0.7398 C 0 0 0 0 0 0 -2.4833 -3.2346 0.7850 C 0 0 2 0 0 0 -2.3043 -4.0745 1.4536 H 0 0 0 0 0 0 -1.5861 -3.1866 -0.4415 C 0 0 1 0 0 0 -0.8779 -4.0120 -0.4862 H 0 0 0 0 0 0 -2.1331 -2.9115 -1.8542 C 0 0 0 0 0 0 -2.5856 -1.4930 -2.2577 C 0 0 0 0 0 0 -3.3254 -1.5097 -3.5848 C 0 0 0 0 0 0 -4.6609 -1.5574 -3.7557 C 0 0 0 0 0 0 -5.7073 -1.6050 -2.6561 C 0 0 0 0 0 0 -6.1516 -3.0442 -2.3557 C 0 0 0 0 0 0 -6.8541 -3.1467 -1.0134 C 0 0 0 0 0 0 -6.3060 -3.5669 0.1433 C 0 0 0 0 0 0 -4.8730 -4.0280 0.3478 C 0 0 0 0 0 0 -3.9632 -2.8650 0.7714 C 0 0 0 0 0 0 -0.2706 5.3130 -1.4091 F 0 0 0 0 0 0 1.5202 1.1998 -0.7324 H 0 0 0 0 0 0 1.7090 3.5880 -1.3608 H 0 0 0 0 0 0 -2.5048 4.1214 -0.6924 H 0 0 0 0 0 0 -2.7299 1.7496 -0.0731 H 0 0 0 0 0 0 0.1040 -0.6576 -0.3480 H 0 0 0 0 0 0 -0.5030 -2.4932 1.4008 H 0 0 0 0 0 0 -1.3661 -3.2244 -2.5637 H 0 0 0 0 0 0 -2.9569 -3.6053 -2.0157 H 0 0 0 0 0 0 -3.2130 -1.0274 -1.5067 H 0 0 0 0 0 0 -1.7232 -0.8375 -2.3718 H 0 0 0 0 0 0 -2.6975 -1.5279 -4.4643 H 0 0 0 0 0 0 -5.0477 -1.6117 -4.7634 H 0 0 0 0 0 0 -5.3222 -1.1406 -1.7505 H 0 0 0 0 0 0 -6.5623 -0.9967 -2.9524 H 0 0 0 0 0 0 -6.8208 -3.4071 -3.1364 H 0 0 0 0 0 0 -5.2892 -3.7064 -2.3778 H 0 0 0 0 0 0 -7.8778 -2.8007 -0.9995 H 0 0 0 0 0 0 -6.9125 -3.5359 1.0374 H 0 0 0 0 0 0 -4.8643 -4.8096 1.1080 H 0 0 0 0 0 0 -4.4931 -4.4980 -0.5563 H 0 0 0 0 0 0 -4.2418 -2.5248 1.7696 H 0 0 0 0 0 0 -4.1349 -2.0173 0.1163 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 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC03863403 > 11_S_10_13_24_12 > 13_R_10_11_15_14 > 26.1847 > 8.65776e-05 > 1 > 11_S_10_13_24_12 > 13_R_10_11_15_14 > 11_S_10_13_24_12 > 13_R_10_11_15_14 > ZINC03863403-801 $$$$ ZINC03863409 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.9508 1.4200 -0.8731 C 0 0 0 0 0 0 0.6205 1.8671 -0.9944 C 0 0 0 0 0 0 -0.4311 1.1154 -0.4408 C 0 0 0 0 0 0 -0.1535 -0.0879 0.2321 C 0 0 0 0 0 0 1.1756 -0.5381 0.3553 C 0 0 0 0 0 0 2.2403 0.2151 -0.1861 C 0 0 0 0 0 0 3.5523 -0.3122 -0.0379 N 0 0 0 0 0 0 4.7381 0.3147 -0.1281 C 0 0 0 0 0 0 4.8672 1.5168 -0.3526 O 0 0 0 0 0 0 5.9047 -0.5993 0.0894 C 0 0 0 0 0 0 6.8887 -0.3427 1.2260 C 0 0 1 0 0 0 7.3029 -1.2486 1.6640 H 0 0 0 0 0 0 7.2987 -0.0605 -0.1970 C 0 0 1 0 0 0 7.3793 0.9949 -0.4549 H 0 0 0 0 0 0 8.3110 -0.9316 -0.9232 C 0 0 0 0 0 0 9.7563 -0.7433 -0.4337 C 0 0 0 0 0 0 10.2279 0.6954 -0.5274 C 0 0 0 0 0 0 11.0854 1.3046 0.3100 C 0 0 0 0 0 0 11.8079 0.6743 1.4879 C 0 0 0 0 0 0 11.2259 1.1108 2.8421 C 0 0 0 0 0 0 10.2610 0.0930 3.4247 C 0 0 0 0 0 0 8.9190 0.1758 3.4386 C 0 0 0 0 0 0 8.0858 1.2789 2.8134 C 0 0 0 0 0 0 6.7448 0.7786 2.2511 C 0 0 0 0 0 0 -1.7086 1.5453 -0.5592 F 0 0 0 0 0 0 2.7309 2.0164 -1.3219 H 0 0 0 0 0 0 0.4045 2.7879 -1.5154 H 0 0 0 0 0 0 -0.9651 -0.6627 0.6527 H 0 0 0 0 0 0 1.3661 -1.4644 0.8770 H 0 0 0 0 0 0 3.6061 -1.2817 0.2276 H 0 0 0 0 0 0 5.7225 -1.6484 -0.1367 H 0 0 0 0 0 0 8.0322 -1.9796 -0.8083 H 0 0 0 0 0 0 8.2472 -0.7133 -1.9900 H 0 0 0 0 0 0 10.4248 -1.3625 -1.0324 H 0 0 0 0 0 0 9.8375 -1.0946 0.5949 H 0 0 0 0 0 0 9.8203 1.2695 -1.3475 H 0 0 0 0 0 0 11.3072 2.3486 0.1401 H 0 0 0 0 0 0 12.8469 0.9994 1.4230 H 0 0 0 0 0 0 11.8377 -0.4121 1.4036 H 0 0 0 0 0 0 10.7666 2.0973 2.7730 H 0 0 0 0 0 0 12.0364 1.2185 3.5637 H 0 0 0 0 0 0 10.7241 -0.7694 3.8827 H 0 0 0 0 0 0 8.3629 -0.6084 3.9319 H 0 0 0 0 0 0 8.6481 1.7656 2.0164 H 0 0 0 0 0 0 7.8973 2.0388 3.5724 H 0 0 0 0 0 0 6.2286 1.6305 1.8096 H 0 0 0 0 0 0 6.1094 0.4241 3.0631 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 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC03863409 > 11_R_10_13_24_12 > 13_R_10_11_15_14 > 18.679 > 6.7909e-05 > 1 > 11_R_10_13_24_12 > 13_R_10_11_15_14 > 11_R_10_13_24_12 > 13_R_10_11_15_14 > ZINC03863409-802 $$$$ ZINC03863747 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.6221 -0.2777 2.2993 C 0 0 0 0 0 0 3.0905 0.9498 1.8455 C 0 0 0 0 0 0 1.8367 0.9419 1.2135 C 0 0 0 0 0 0 1.1310 -0.2394 1.0365 C 0 0 0 0 0 0 1.6448 -1.4695 1.4815 C 0 0 0 0 0 0 2.9072 -1.4941 2.1197 C 0 0 0 0 0 0 3.3695 -2.6926 2.5364 N 0 0 0 0 0 0 4.5874 -3.0014 3.1446 C 0 0 0 0 0 0 4.9941 -4.2021 3.6335 C 0 0 0 0 0 0 4.1573 -5.4055 3.5954 C 0 0 0 0 0 0 3.0293 -5.4651 3.1002 O 0 0 0 0 0 0 4.6653 -6.5010 4.1625 N 0 0 0 0 0 0 5.8851 -6.6664 4.7188 C 0 0 0 0 0 0 6.1800 -8.1527 5.4257 S 0 0 0 0 0 0 6.7370 -5.5836 4.6366 N 0 0 0 0 0 0 6.3294 -4.3362 4.2442 C 0 0 0 0 0 0 7.0649 -3.3554 4.3939 O 0 0 0 0 0 0 8.0882 -5.7422 5.1630 C 0 0 0 0 0 0 9.3078 -5.1659 4.4527 C 0 0 0 0 0 0 9.0875 -6.6539 4.4652 C 0 0 0 0 0 0 -0.1801 -0.0018 0.3386 C 0 0 0 0 0 0 -0.2943 1.5410 0.2851 C 0 0 0 0 0 0 1.0905 2.1235 0.6580 C 0 0 0 0 0 0 4.5824 -0.2545 2.7883 H 0 0 0 0 0 0 3.6368 1.8710 1.9842 H 0 0 0 0 0 0 1.0773 -2.3761 1.3318 H 0 0 0 0 0 0 2.7231 -3.4665 2.4124 H 0 0 0 0 0 0 5.2646 -2.1630 3.2026 H 0 0 0 0 0 0 4.0607 -7.3074 4.1788 H 0 0 0 0 0 0 8.1512 -5.7216 6.2504 H 0 0 0 0 0 0 9.1776 -4.6614 3.4971 H 0 0 0 0 0 0 10.1064 -4.7693 5.0767 H 0 0 0 0 0 0 9.7377 -7.2566 5.0967 H 0 0 0 0 0 0 8.7918 -7.1209 3.5276 H 0 0 0 0 0 0 -1.0093 -0.4586 0.8799 H 0 0 0 0 0 0 -0.1376 -0.4309 -0.6631 H 0 0 0 0 0 0 -0.6650 1.9067 -0.6728 H 0 0 0 0 0 0 -1.0112 1.8557 1.0445 H 0 0 0 0 0 0 1.6136 2.4978 -0.2226 H 0 0 0 0 0 0 1.0167 2.9289 1.3896 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 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 20 1 0 0 0 18 19 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 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03863747 > 50.4818 > 0.000130028 > 1 > ZINC03863747-803 $$$$ ZINC03863765 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.9883 -4.5137 -1.8625 C 0 0 0 0 0 0 3.2474 -3.4537 -2.9389 C 0 0 0 0 0 0 4.1246 -2.4074 -2.4485 N 0 0 0 0 0 0 3.6970 -1.3020 -1.7225 C 0 0 0 0 0 0 4.7771 -0.5205 -1.4082 C 0 0 0 0 0 0 5.9381 -1.1507 -1.9620 C 0 0 0 0 0 0 5.5049 -2.3452 -2.6115 C 0 0 0 0 0 0 6.4168 -3.2048 -3.2542 C 0 0 0 0 0 0 7.7874 -2.8860 -3.2661 C 0 0 0 0 0 0 8.2379 -1.7112 -2.6347 C 0 0 0 0 0 0 7.3220 -0.8550 -1.9895 C 0 0 0 0 0 0 4.8146 0.7465 -0.6503 C 0 0 0 0 0 0 4.1160 1.1973 0.4291 C 0 0 0 0 0 0 4.3595 2.5720 0.8743 C 0 0 0 0 0 0 5.1712 3.3425 0.3612 O 0 0 0 0 0 0 3.6147 3.0185 1.8853 N 0 0 0 0 0 0 2.7090 2.3386 2.6185 C 0 0 0 0 0 0 1.8563 3.2247 3.7513 S 0 0 0 0 0 0 2.6028 0.9923 2.3388 N 0 0 0 0 0 0 3.1553 0.4065 1.2288 C 0 0 0 0 0 0 2.8469 -0.7495 0.9380 O 0 0 0 0 0 0 1.7147 0.1968 3.1814 C 0 0 0 0 0 0 2.0934 -1.1973 3.6696 C 0 0 0 0 0 0 2.0536 -0.0529 4.6446 C 0 0 0 0 0 0 3.9180 -4.9887 -1.5472 H 0 0 0 0 0 0 2.5235 -4.0735 -0.9794 H 0 0 0 0 0 0 2.3245 -5.2941 -2.2347 H 0 0 0 0 0 0 2.3080 -3.0013 -3.2588 H 0 0 0 0 0 0 3.6917 -3.9081 -3.8250 H 0 0 0 0 0 0 2.6501 -1.1731 -1.4880 H 0 0 0 0 0 0 6.0656 -4.1054 -3.7328 H 0 0 0 0 0 0 8.4931 -3.5416 -3.7575 H 0 0 0 0 0 0 9.2912 -1.4667 -2.6431 H 0 0 0 0 0 0 7.6786 0.0409 -1.5049 H 0 0 0 0 0 0 5.4981 1.4465 -1.1118 H 0 0 0 0 0 0 3.7437 3.9877 2.1314 H 0 0 0 0 0 0 0.6554 0.3223 2.9603 H 0 0 0 0 0 0 1.2981 -1.9378 3.7287 H 0 0 0 0 0 0 3.0761 -1.5968 3.4254 H 0 0 0 0 0 0 3.0072 0.3109 5.0229 H 0 0 0 0 0 0 1.2323 -0.0246 5.3584 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 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 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 35 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03863765 > 28.49 > 9.7652e-05 > 1 > ZINC03863765-804 $$$$ ZINC03863889 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.6592 1.1377 -5.7747 C 0 0 0 0 0 0 0.6503 0.8664 -4.2845 C 0 0 0 0 0 0 1.7211 1.3023 -3.4776 C 0 0 0 0 0 0 1.7088 1.0536 -2.0917 C 0 0 0 0 0 0 0.6276 0.3683 -1.5061 C 0 0 0 0 0 0 -0.4483 -0.0748 -2.3089 C 0 0 0 0 0 0 -0.4344 0.1818 -3.6995 C 0 0 0 0 0 0 -1.5535 -0.7664 -1.7132 N 0 0 0 0 0 0 -2.5893 0.0112 -1.2661 C 0 0 0 0 0 0 -2.5895 1.2237 -1.4900 O 0 0 0 0 0 0 -3.6920 -0.6615 -0.5487 C 0 0 0 0 0 0 -4.7160 -0.0334 0.0906 C 0 0 0 0 0 0 -4.9596 1.3892 0.3932 C 0 0 0 0 0 0 -4.0155 2.4008 0.7238 C 0 0 0 0 0 0 -4.7476 3.5395 0.9141 C 0 0 0 0 0 0 -6.0760 3.2888 0.7319 O 0 0 0 0 0 0 -6.1959 1.9703 0.4118 C 0 0 0 0 0 0 -7.5803 1.4760 0.1641 C 0 0 0 0 0 0 -4.3917 4.9421 1.2665 C 0 0 0 0 0 0 -3.6862 -2.1261 -0.5658 C 0 0 0 0 0 0 -4.5831 -2.8347 -0.1086 O 0 0 0 0 0 0 -2.6134 -2.7197 -1.0908 N 0 0 0 0 0 0 -1.5229 -2.1411 -1.6366 C 0 0 0 0 0 0 -0.3058 -3.1661 -2.1492 S 0 0 0 0 0 0 0.0831 2.0363 -5.9963 H 0 0 0 0 0 0 1.6758 1.2818 -6.1417 H 0 0 0 0 0 0 0.2202 0.3030 -6.3219 H 0 0 0 0 0 0 2.5555 1.8304 -3.9166 H 0 0 0 0 0 0 2.5307 1.3896 -1.4767 H 0 0 0 0 0 0 0.6297 0.1835 -0.4420 H 0 0 0 0 0 0 -1.2568 -0.1467 -4.3180 H 0 0 0 0 0 0 -5.4649 -0.6635 0.5506 H 0 0 0 0 0 0 -2.9420 2.3183 0.8077 H 0 0 0 0 0 0 -7.9470 0.9137 1.0226 H 0 0 0 0 0 0 -8.2649 2.3052 -0.0152 H 0 0 0 0 0 0 -7.6075 0.8229 -0.7079 H 0 0 0 0 0 0 -4.7817 5.6365 0.5224 H 0 0 0 0 0 0 -4.8090 5.2138 2.2359 H 0 0 0 0 0 0 -3.3103 5.0699 1.3135 H 0 0 0 0 0 0 -2.6098 -3.7275 -1.0627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC03863889 > -4.74874 > 0.000272119 > 1 > ZINC03863889-805 $$$$ ZINC03863891 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.8038 3.5411 4.1923 C 0 0 0 0 0 0 -0.6185 2.8661 3.5342 C 0 0 0 0 0 0 -0.5950 2.6822 2.1367 C 0 0 0 0 0 0 0.5071 2.0568 1.5232 C 0 0 0 0 0 0 1.5950 1.6077 2.3064 C 0 0 0 0 0 0 1.5724 1.8000 3.7068 C 0 0 0 0 0 0 0.4687 2.4261 4.3165 C 0 0 0 0 0 0 2.7198 0.9763 1.6812 N 0 0 0 0 0 0 3.7353 1.8025 1.2767 C 0 0 0 0 0 0 3.7030 3.0016 1.5616 O 0 0 0 0 0 0 4.8565 1.1961 0.5294 C 0 0 0 0 0 0 5.8642 1.8827 -0.0748 C 0 0 0 0 0 0 6.0701 3.3246 -0.3050 C 0 0 0 0 0 0 5.0997 4.3260 -0.5870 C 0 0 0 0 0 0 5.8012 5.4919 -0.7180 C 0 0 0 0 0 0 7.1357 5.2679 -0.5451 O 0 0 0 0 0 0 7.2904 3.9386 -0.2912 C 0 0 0 0 0 0 8.6872 3.4697 -0.0649 C 0 0 0 0 0 0 5.4084 6.9004 -1.0005 C 0 0 0 0 0 0 4.8898 -0.2671 0.4729 C 0 0 0 0 0 0 5.8058 -0.9278 -0.0169 O 0 0 0 0 0 0 3.8324 -0.9145 0.9644 N 0 0 0 0 0 0 2.7258 -0.3932 1.5353 C 0 0 0 0 0 0 1.5355 -1.4744 1.9920 S 0 0 0 0 0 0 -1.6407 4.6177 4.2466 H 0 0 0 0 0 0 -2.7188 3.3595 3.6278 H 0 0 0 0 0 0 -1.9540 3.1642 5.2044 H 0 0 0 0 0 0 -1.4217 3.0200 1.5289 H 0 0 0 0 0 0 0.5113 1.9219 0.4518 H 0 0 0 0 0 0 2.3994 1.4695 4.3177 H 0 0 0 0 0 0 0.4620 2.5676 5.3875 H 0 0 0 0 0 0 6.6303 1.2965 -0.5638 H 0 0 0 0 0 0 4.0289 4.2191 -0.6777 H 0 0 0 0 0 0 9.0706 2.9626 -0.9500 H 0 0 0 0 0 0 9.3488 4.3067 0.1591 H 0 0 0 0 0 0 8.7305 2.7735 0.7724 H 0 0 0 0 0 0 5.7778 7.5666 -0.2209 H 0 0 0 0 0 0 5.8205 7.2319 -1.9535 H 0 0 0 0 0 0 4.3241 7.0014 -1.0451 H 0 0 0 0 0 0 3.8556 -1.9194 0.8858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC03863891 > -6.27893 > 9.22584e-05 > 1 > ZINC03863891-806 $$$$ ZINC03863901 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.0188 -3.9287 -0.3476 C 0 0 0 0 0 0 0.4467 -2.5353 -0.1668 C 0 0 0 0 0 0 -0.8397 -2.1889 -0.0132 C 0 0 0 0 0 0 -1.0664 -0.8177 0.1485 N 0 0 0 0 0 0 0.1096 -0.0639 0.0720 C 0 0 0 0 0 0 0.1630 1.2168 0.1782 N 0 0 0 0 0 0 1.5289 -1.1671 -0.1813 S 0 0 0 0 0 0 -2.2946 -0.3338 0.4593 C 0 0 0 0 0 0 -2.9076 -0.6536 1.6911 C 0 0 0 0 0 0 -4.1891 -0.1603 2.0037 C 0 0 0 0 0 0 -4.8785 0.6746 1.0898 C 0 0 0 0 0 0 -4.2556 1.0051 -0.1294 C 0 0 0 0 0 0 -2.9756 0.5104 -0.4433 C 0 0 0 0 0 0 -6.1331 1.1986 1.3111 O 0 0 0 0 0 0 -6.7853 0.8805 2.5314 C 0 0 0 0 0 0 -1.9335 -3.1826 0.0602 C 0 0 0 0 0 0 -1.9279 -4.1732 1.0637 C 0 0 0 0 0 0 -2.9729 -5.1150 1.1368 C 0 0 0 0 0 0 -4.0401 -5.0763 0.2046 C 0 0 0 0 0 0 -4.0354 -4.0819 -0.7938 C 0 0 0 0 0 0 -2.9913 -3.1406 -0.8704 C 0 0 0 0 0 0 -5.1012 -5.9546 0.2031 O 0 0 0 0 0 0 -5.1380 -6.9635 1.2014 C 0 0 0 0 0 0 2.0005 -3.8854 -0.8196 H 0 0 0 0 0 0 1.1247 -4.4235 0.6177 H 0 0 0 0 0 0 0.3681 -4.5349 -0.9788 H 0 0 0 0 0 0 1.1177 1.5361 0.0970 H 0 0 0 0 0 0 -2.3953 -1.2876 2.3991 H 0 0 0 0 0 0 -4.6202 -0.4378 2.9526 H 0 0 0 0 0 0 -4.7655 1.6494 -0.8300 H 0 0 0 0 0 0 -2.5109 0.7843 -1.3791 H 0 0 0 0 0 0 -7.7616 1.3645 2.5540 H 0 0 0 0 0 0 -6.9476 -0.1938 2.6284 H 0 0 0 0 0 0 -6.2190 1.2408 3.3914 H 0 0 0 0 0 0 -1.1242 -4.2091 1.7844 H 0 0 0 0 0 0 -2.9335 -5.8563 1.9197 H 0 0 0 0 0 0 -4.8454 -4.0406 -1.5071 H 0 0 0 0 0 0 -3.0078 -2.3816 -1.6392 H 0 0 0 0 0 0 -4.2763 -7.6283 1.1282 H 0 0 0 0 0 0 -5.1794 -6.5323 2.2025 H 0 0 0 0 0 0 -6.0338 -7.5697 1.0669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03863901 > 23.192 > 8.486e-05 > 1 > ZINC03863901-807 $$$$ ZINC03863942 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -1.3317 -7.4657 0.3114 C 0 0 0 0 0 0 -0.2388 -6.4496 0.2231 C 0 0 0 0 0 0 -0.3348 -5.0941 0.0850 C 0 0 0 0 0 0 0.9854 -4.5835 -0.0101 C 0 0 0 0 0 0 1.8662 -5.6257 0.0685 C 0 0 0 0 0 0 1.1142 -6.7828 0.2648 N 0 0 0 0 0 0 1.6492 -8.1352 0.3836 C 0 0 0 0 0 0 1.2281 -8.8847 1.6307 C 0 0 0 0 0 0 2.6315 -8.3423 1.5180 C 0 0 0 0 0 0 3.3600 -5.6382 -0.0345 C 0 0 0 0 0 0 1.3882 -3.1787 -0.1946 C 0 0 0 0 0 0 0.7837 -2.1681 -0.8599 C 0 0 0 0 0 0 1.2337 -0.7791 -0.9056 C 0 0 0 0 0 0 2.3322 -0.1313 -0.3101 C 0 0 0 0 0 0 2.4952 1.2531 -0.5500 C 0 0 0 0 0 0 1.5777 1.9606 -1.3661 C 0 0 0 0 0 0 0.4800 1.2948 -1.9572 C 0 0 0 0 0 0 0.3427 -0.0800 -1.7012 C 0 0 0 0 0 0 -0.6297 -0.9719 -2.1556 N 0 0 0 0 0 0 -0.4128 -2.2195 -1.7131 C 0 0 0 0 0 0 -1.1099 -3.1719 -2.0473 O 0 0 0 0 0 0 1.8025 3.6480 -1.6412 Cl 0 0 0 0 0 0 -1.0802 -8.3706 -0.2417 H 0 0 0 0 0 0 -1.5293 -7.7373 1.3479 H 0 0 0 0 0 0 -2.2565 -7.0710 -0.1099 H 0 0 0 0 0 0 -1.2603 -4.5391 0.0433 H 0 0 0 0 0 0 1.7684 -8.6463 -0.5697 H 0 0 0 0 0 0 0.5687 -8.3888 2.3403 H 0 0 0 0 0 0 1.0967 -9.9613 1.5472 H 0 0 0 0 0 0 3.4355 -9.0577 1.3599 H 0 0 0 0 0 0 2.8802 -7.4952 2.1543 H 0 0 0 0 0 0 3.8171 -5.5793 0.9528 H 0 0 0 0 0 0 3.7190 -6.5416 -0.5271 H 0 0 0 0 0 0 3.7164 -4.7902 -0.6189 H 0 0 0 0 0 0 2.2751 -2.9184 0.3611 H 0 0 0 0 0 0 3.0304 -0.6705 0.3127 H 0 0 0 0 0 0 3.3281 1.7794 -0.1066 H 0 0 0 0 0 0 -0.2211 1.8290 -2.5810 H 0 0 0 0 0 0 -1.3816 -0.7213 -2.7767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 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 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 M END > ZINC03863942 > 29.4414 > 0.000114682 > 1 > ZINC03863942-808 $$$$ ZINC03863943 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 1.8798 -1.9206 0.4666 C 0 0 0 0 0 0 1.3212 -0.5438 0.2982 C 0 0 0 0 0 0 0.0170 -0.1367 0.3015 C 0 0 0 0 0 0 0.0195 1.2730 0.1524 C 0 0 0 0 0 0 1.3092 1.7142 0.0819 C 0 0 0 0 0 0 2.1236 0.5832 0.1143 N 0 0 0 0 0 0 3.5823 0.5871 0.0732 C 0 0 0 0 0 0 4.1898 1.2356 -1.1534 C 0 0 0 0 0 0 4.1968 -0.2668 -1.0164 C 0 0 0 0 0 0 1.8498 3.1068 -0.0180 C 0 0 0 0 0 0 -1.1691 2.1314 0.1344 C 0 0 0 0 0 0 -2.2867 1.9680 -0.6037 C 0 0 0 0 0 0 -2.6258 1.0314 -1.6800 C 0 0 0 0 0 0 -1.8892 0.0366 -2.3523 C 0 0 0 0 0 0 -2.5329 -0.6959 -3.3763 C 0 0 0 0 0 0 -3.8783 -0.4245 -3.7253 C 0 0 0 0 0 0 -4.5995 0.5927 -3.0615 C 0 0 0 0 0 0 -3.9358 1.3030 -2.0467 C 0 0 0 0 0 0 -4.4025 2.3702 -1.2751 N 0 0 0 0 0 0 -3.4646 2.8162 -0.4284 C 0 0 0 0 0 0 -3.6182 3.7661 0.3351 O 0 0 0 0 0 0 -4.6375 -1.3315 -4.9801 Cl 0 0 0 0 0 0 2.1228 -2.3638 -0.4987 H 0 0 0 0 0 0 2.7814 -1.9126 1.0792 H 0 0 0 0 0 0 1.1565 -2.5722 0.9571 H 0 0 0 0 0 0 -0.8444 -0.7784 0.4181 H 0 0 0 0 0 0 4.0498 0.6789 1.0517 H 0 0 0 0 0 0 3.5251 1.6541 -1.9066 H 0 0 0 0 0 0 5.1367 1.7563 -1.0276 H 0 0 0 0 0 0 5.1485 -0.7471 -0.7996 H 0 0 0 0 0 0 3.5373 -0.8197 -1.6824 H 0 0 0 0 0 0 2.7797 3.2155 0.5398 H 0 0 0 0 0 0 2.0373 3.3759 -1.0571 H 0 0 0 0 0 0 1.1420 3.8294 0.3875 H 0 0 0 0 0 0 -1.1688 2.9176 0.8770 H 0 0 0 0 0 0 -0.8557 -0.1595 -2.1136 H 0 0 0 0 0 0 -1.9901 -1.4663 -3.9042 H 0 0 0 0 0 0 -5.6200 0.8151 -3.3355 H 0 0 0 0 0 0 -5.3205 2.7744 -1.3644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 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 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 M END > ZINC03863943 > 26.0546 > 4.55503e-05 > 1 > ZINC03863943-809 $$$$ ZINC03863945 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.1066 1.9301 0.7226 C 0 0 0 0 0 0 5.1219 3.0291 0.4680 C 0 0 0 0 0 0 3.7735 2.9018 0.2910 C 0 0 0 0 0 0 3.2539 4.1975 0.0602 C 0 0 0 0 0 0 4.2707 5.1046 0.1211 C 0 0 0 0 0 0 5.4441 4.3925 0.3844 N 0 0 0 0 0 0 6.7744 5.0050 0.5045 C 0 0 0 0 0 0 7.6838 4.7356 -0.7032 C 0 0 0 0 0 0 9.1014 4.7664 -0.1301 C 0 0 0 0 0 0 8.9598 4.1751 1.2743 C 0 0 0 0 0 0 7.5723 4.6132 1.7644 C 0 0 0 0 0 0 4.2346 6.5915 -0.0563 C 0 0 0 0 0 0 1.8434 4.5208 -0.1774 C 0 0 0 0 0 0 0.9983 3.9228 -1.0428 C 0 0 0 0 0 0 1.2100 2.9144 -2.0865 C 0 0 0 0 0 0 2.3641 2.2812 -2.5878 C 0 0 0 0 0 0 2.2118 1.3416 -3.6334 C 0 0 0 0 0 0 0.9331 1.0576 -4.1717 C 0 0 0 0 0 0 -0.2144 1.7180 -3.6792 C 0 0 0 0 0 0 -0.0338 2.6449 -2.6385 C 0 0 0 0 0 0 -0.9846 3.4539 -2.0111 N 0 0 0 0 0 0 -0.4274 4.2442 -1.0835 C 0 0 0 0 0 0 -1.0466 5.0696 -0.4170 O 0 0 0 0 0 0 0.7770 -0.0907 -5.4487 Cl 0 0 0 0 0 0 7.0710 2.1148 0.2572 H 0 0 0 0 0 0 6.2613 1.7863 1.7914 H 0 0 0 0 0 0 5.7351 0.9873 0.3210 H 0 0 0 0 0 0 3.2195 1.9744 0.3181 H 0 0 0 0 0 0 6.6544 6.0855 0.5662 H 0 0 0 0 0 0 7.4797 3.7605 -1.1433 H 0 0 0 0 0 0 7.5404 5.4730 -1.4936 H 0 0 0 0 0 0 9.4468 5.7989 -0.0606 H 0 0 0 0 0 0 9.8153 4.2191 -0.7469 H 0 0 0 0 0 0 9.7585 4.4969 1.9438 H 0 0 0 0 0 0 9.0038 3.0870 1.2188 H 0 0 0 0 0 0 7.6676 5.4849 2.4129 H 0 0 0 0 0 0 7.0909 3.8443 2.3662 H 0 0 0 0 0 0 4.5081 7.1010 0.8676 H 0 0 0 0 0 0 4.9176 6.9084 -0.8444 H 0 0 0 0 0 0 3.2374 6.9316 -0.3354 H 0 0 0 0 0 0 1.4309 5.2555 0.5005 H 0 0 0 0 0 0 3.3460 2.5111 -2.2048 H 0 0 0 0 0 0 3.0817 0.8403 -4.0320 H 0 0 0 0 0 0 -1.1893 1.5183 -4.0983 H 0 0 0 0 0 0 -1.9633 3.4648 -2.2477 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 13 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 M END > ZINC03863945 > 40.1144 > 8.07015e-05 > 1 > ZINC03863945-810 $$$$ ZINC03863946 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.9716 4.2929 -0.9961 C 0 0 0 0 0 0 1.9208 3.1898 -0.6526 C 0 0 0 0 0 0 3.2647 3.2720 -0.4298 C 0 0 0 0 0 0 3.7214 1.9685 -0.1173 C 0 0 0 0 0 0 2.6602 1.1075 -0.1462 C 0 0 0 0 0 0 1.5299 1.8566 -0.5013 N 0 0 0 0 0 0 0.1490 1.3787 -0.6518 C 0 0 0 0 0 0 -0.0347 0.1622 -1.5813 C 0 0 0 0 0 0 -0.9265 -0.8291 -0.8184 C 0 0 0 0 0 0 -1.5770 -0.0194 0.3065 C 0 0 0 0 0 0 -0.5296 1.0304 0.6799 C 0 0 0 0 0 0 2.6517 -0.3648 0.1389 C 0 0 0 0 0 0 5.1004 1.5644 0.2068 C 0 0 0 0 0 0 6.0878 2.2325 0.8456 C 0 0 0 0 0 0 7.4575 1.7627 1.0384 C 0 0 0 0 0 0 8.1055 0.5789 0.6387 C 0 0 0 0 0 0 9.4679 0.4198 0.9845 C 0 0 0 0 0 0 10.1536 1.4247 1.7114 C 0 0 0 0 0 0 9.4877 2.6074 2.1057 C 0 0 0 0 0 0 8.1352 2.7387 1.7481 C 0 0 0 0 0 0 7.2480 3.7835 2.0099 N 0 0 0 0 0 0 6.0226 3.5358 1.5235 C 0 0 0 0 0 0 5.0746 4.2944 1.6988 O 0 0 0 0 0 0 11.8143 1.2027 2.1192 Cl 0 0 0 0 0 0 0.1577 4.3489 -0.2731 H 0 0 0 0 0 0 1.4819 5.2562 -0.9899 H 0 0 0 0 0 0 0.5477 4.1501 -1.9901 H 0 0 0 0 0 0 3.8495 4.1782 -0.4870 H 0 0 0 0 0 0 -0.4452 2.1736 -1.0999 H 0 0 0 0 0 0 -0.5294 0.4818 -2.4993 H 0 0 0 0 0 0 0.9035 -0.2964 -1.8896 H 0 0 0 0 0 0 -0.3116 -1.6206 -0.3888 H 0 0 0 0 0 0 -1.6634 -1.3078 -1.4644 H 0 0 0 0 0 0 -1.8710 -0.6386 1.1548 H 0 0 0 0 0 0 -2.4740 0.4756 -0.0687 H 0 0 0 0 0 0 0.1824 0.6138 1.3912 H 0 0 0 0 0 0 -0.9710 1.9076 1.1539 H 0 0 0 0 0 0 2.9086 -0.9307 -0.7561 H 0 0 0 0 0 0 3.3859 -0.6106 0.9059 H 0 0 0 0 0 0 1.6913 -0.7199 0.5008 H 0 0 0 0 0 0 5.3664 0.6047 -0.2069 H 0 0 0 0 0 0 7.5828 -0.1859 0.0838 H 0 0 0 0 0 0 9.9938 -0.4773 0.6917 H 0 0 0 0 0 0 10.0053 3.3755 2.6609 H 0 0 0 0 0 0 7.4841 4.6081 2.5373 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 13 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 M END > ZINC03863946 > 43.643 > 7.1176e-05 > 1 > ZINC03863946-811 $$$$ ZINC03863947 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.5400 -5.4331 -0.3779 C 0 0 0 0 0 0 4.1420 -4.0414 -0.2842 C 0 0 0 0 0 0 5.5440 -3.8894 -0.2918 C 0 0 0 0 0 0 6.1449 -2.6072 -0.2154 C 0 0 0 0 0 0 5.3095 -1.4669 -0.1182 C 0 0 0 0 0 0 3.9081 -1.6283 -0.0977 C 0 0 0 0 0 0 3.3138 -2.9009 -0.2004 C 0 0 0 0 0 0 1.8498 -3.0243 -0.1854 C 0 0 0 0 0 0 0.9708 -2.3884 -0.9882 C 0 0 0 0 0 0 1.1580 -1.5207 -2.1561 C 0 0 0 0 0 0 2.3000 -1.1070 -2.8705 C 0 0 0 0 0 0 2.1207 -0.2494 -3.9801 C 0 0 0 0 0 0 0.8255 0.1691 -4.3707 C 0 0 0 0 0 0 -0.3143 -0.2716 -3.6619 C 0 0 0 0 0 0 -0.1069 -1.1206 -2.5614 C 0 0 0 0 0 0 -1.0530 -1.7183 -1.7246 N 0 0 0 0 0 0 -0.4746 -2.4927 -0.7966 C 0 0 0 0 0 0 -1.0897 -3.1480 0.0403 O 0 0 0 0 0 0 0.6363 1.2136 -5.7296 Cl 0 0 0 0 0 0 5.8932 -0.0568 -0.0391 C 0 0 0 0 0 0 5.4584 0.7981 -1.2409 C 0 0 0 0 0 0 5.5427 0.6233 1.2938 C 0 0 0 0 0 0 7.5111 -2.4122 -0.2307 O 0 0 0 0 0 0 8.3613 -3.5469 -0.3073 C 0 0 0 0 0 0 2.8511 -5.4942 -1.2210 H 0 0 0 0 0 0 4.3069 -6.1950 -0.5173 H 0 0 0 0 0 0 2.9910 -5.6707 0.5336 H 0 0 0 0 0 0 6.1476 -4.7803 -0.3621 H 0 0 0 0 0 0 3.2736 -0.7584 -0.0140 H 0 0 0 0 0 0 1.4521 -3.6219 0.6237 H 0 0 0 0 0 0 3.2905 -1.4377 -2.5984 H 0 0 0 0 0 0 2.9812 0.0854 -4.5409 H 0 0 0 0 0 0 -1.3051 0.0325 -3.9653 H 0 0 0 0 0 0 -2.0488 -1.6028 -1.8229 H 0 0 0 0 0 0 6.9804 -0.1183 -0.0796 H 0 0 0 0 0 0 4.3788 0.9457 -1.2676 H 0 0 0 0 0 0 5.9251 1.7829 -1.2101 H 0 0 0 0 0 0 5.7524 0.3250 -2.1784 H 0 0 0 0 0 0 4.4676 0.7583 1.4119 H 0 0 0 0 0 0 5.8969 0.0279 2.1360 H 0 0 0 0 0 0 6.0092 1.6058 1.3675 H 0 0 0 0 0 0 9.4002 -3.2175 -0.3002 H 0 0 0 0 0 0 8.2206 -4.2093 0.5479 H 0 0 0 0 0 0 8.1996 -4.1048 -1.2305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 20 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 30 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03863947 > 20.2443 > 7.07752e-05 > 1 > ZINC03863947-812 $$$$ ZINC03863948 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.3895 9.0488 0.1436 C 0 0 0 0 0 0 -0.8974 9.3322 0.1940 C 0 0 0 0 0 0 -0.4565 10.6607 0.3674 C 0 0 0 0 0 0 0.9242 10.9787 0.4071 C 0 0 0 0 0 0 1.8674 9.9307 0.2742 C 0 0 0 0 0 0 1.4183 8.6030 0.1109 C 0 0 0 0 0 0 0.0458 8.2874 0.0602 C 0 0 0 0 0 0 -0.4025 6.8909 -0.1027 C 0 0 0 0 0 0 0.0242 5.9427 -0.9675 C 0 0 0 0 0 0 -0.4180 4.5523 -1.0192 C 0 0 0 0 0 0 -1.3366 3.8325 -0.2328 C 0 0 0 0 0 0 -1.5485 2.4689 -0.5435 C 0 0 0 0 0 0 -0.8549 1.8529 -1.6150 C 0 0 0 0 0 0 0.0637 2.5909 -2.3956 C 0 0 0 0 0 0 0.2549 3.9430 -2.0644 C 0 0 0 0 0 0 1.0855 4.8922 -2.6631 N 0 0 0 0 0 0 0.9831 6.0915 -2.0714 C 0 0 0 0 0 0 1.5926 7.0837 -2.4574 O 0 0 0 0 0 0 -1.1344 0.1889 -1.9702 Cl 0 0 0 0 0 0 3.3705 10.2057 0.2933 C 0 0 0 0 0 0 4.0530 9.5231 1.4892 C 0 0 0 0 0 0 4.0291 9.8064 -1.0372 C 0 0 0 0 0 0 1.3982 12.2647 0.5716 O 0 0 0 0 0 0 0.4639 13.3304 0.6536 C 0 0 0 0 0 0 -2.6958 8.4701 1.0151 H 0 0 0 0 0 0 -2.9722 9.9699 0.1294 H 0 0 0 0 0 0 -2.6405 8.4845 -0.7550 H 0 0 0 0 0 0 -1.2036 11.4319 0.4655 H 0 0 0 0 0 0 2.1457 7.8114 0.0171 H 0 0 0 0 0 0 -1.1251 6.5797 0.6352 H 0 0 0 0 0 0 -1.8643 4.3021 0.5841 H 0 0 0 0 0 0 -2.2467 1.8881 0.0417 H 0 0 0 0 0 0 0.5934 2.1261 -3.2139 H 0 0 0 0 0 0 1.6715 4.7089 -3.4615 H 0 0 0 0 0 0 3.5351 11.2764 0.4106 H 0 0 0 0 0 0 3.9678 8.4377 1.4397 H 0 0 0 0 0 0 5.1141 9.7700 1.5280 H 0 0 0 0 0 0 3.6046 9.8497 2.4279 H 0 0 0 0 0 0 3.9368 8.7379 -1.2335 H 0 0 0 0 0 0 3.5638 10.3330 -1.8710 H 0 0 0 0 0 0 5.0905 10.0541 -1.0420 H 0 0 0 0 0 0 -0.1467 13.3961 -0.2480 H 0 0 0 0 0 0 -0.1836 13.2264 1.5252 H 0 0 0 0 0 0 1.0027 14.2723 0.7550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 20 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 30 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03863948 > 24.2564 > 5.3152e-05 > 1 > ZINC03863948-813 $$$$ ZINC03863949 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.8237 -0.5155 1.0503 C 0 0 0 0 0 0 0.3011 0.2541 0.6530 O 0 0 0 0 0 0 0.1008 1.5700 0.2836 C 0 0 0 0 0 0 -1.1800 2.1726 0.2058 C 0 0 0 0 0 0 -1.3280 3.5202 -0.1789 C 0 0 0 0 0 0 -0.1816 4.2822 -0.5033 C 0 0 0 0 0 0 1.0910 3.6846 -0.4298 C 0 0 0 0 0 0 1.2455 2.3395 -0.0323 C 0 0 0 0 0 0 2.5754 1.7039 0.0471 C 0 0 0 0 0 0 3.7479 2.1764 0.5287 C 0 0 0 0 0 0 5.0338 1.4852 0.5016 C 0 0 0 0 0 0 5.4100 0.2297 -0.0110 C 0 0 0 0 0 0 6.7629 -0.1613 0.1212 C 0 0 0 0 0 0 7.7051 0.6887 0.7525 C 0 0 0 0 0 0 7.3097 1.9458 1.2639 C 0 0 0 0 0 0 5.9600 2.3085 1.1181 C 0 0 0 0 0 0 5.3058 3.4705 1.5311 N 0 0 0 0 0 0 3.9994 3.4443 1.2281 C 0 0 0 0 0 0 3.2231 4.3426 1.5380 O 0 0 0 0 0 0 9.3477 0.1852 0.8995 Cl 0 0 0 0 0 0 -0.2824 5.7469 -0.9038 C 0 0 0 0 0 0 -1.7006 6.1783 -1.3021 C 0 0 0 0 0 0 -2.7379 5.6504 -0.3062 C 0 0 0 0 0 0 -2.7267 4.1162 -0.2567 C 0 0 0 0 0 0 -1.3294 -0.0699 1.9080 H 0 0 0 0 0 0 -1.5339 -0.6350 0.2312 H 0 0 0 0 0 0 -0.4915 -1.5107 1.3451 H 0 0 0 0 0 0 -2.0732 1.6147 0.4377 H 0 0 0 0 0 0 1.9609 4.2719 -0.6823 H 0 0 0 0 0 0 2.6032 0.7273 -0.4110 H 0 0 0 0 0 0 4.6908 -0.4176 -0.4907 H 0 0 0 0 0 0 7.0836 -1.1190 -0.2623 H 0 0 0 0 0 0 8.0234 2.5958 1.7479 H 0 0 0 0 0 0 5.7514 4.2243 2.0284 H 0 0 0 0 0 0 0.0548 6.3409 -0.0532 H 0 0 0 0 0 0 0.4110 5.9522 -1.7201 H 0 0 0 0 0 0 -1.9312 5.7863 -2.2936 H 0 0 0 0 0 0 -1.7537 7.2647 -1.3779 H 0 0 0 0 0 0 -3.7356 6.0105 -0.5585 H 0 0 0 0 0 0 -2.5072 6.0443 0.6847 H 0 0 0 0 0 0 -3.2036 3.7200 -1.1539 H 0 0 0 0 0 0 -3.3199 3.7708 0.5909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 24 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 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 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03863949 > 30.9525 > 8.46497e-05 > 1 > ZINC03863949-814 $$$$ ZINC03863950 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.1639 10.2318 -0.2626 C 0 0 0 0 0 0 -2.3722 9.0546 -0.2191 O 0 0 0 0 0 0 -3.0120 7.8333 -0.1551 C 0 0 0 0 0 0 -4.4214 7.6835 -0.1501 C 0 0 0 0 0 0 -5.0172 6.4073 -0.0822 C 0 0 0 0 0 0 -4.1980 5.2559 -0.0044 C 0 0 0 0 0 0 -2.7978 5.4026 -0.0083 C 0 0 0 0 0 0 -2.2016 6.6773 -0.0992 C 0 0 0 0 0 0 -0.7381 6.8073 -0.0941 C 0 0 0 0 0 0 0.1450 6.1801 -0.8997 C 0 0 0 0 0 0 -0.0370 5.3185 -2.0727 C 0 0 0 0 0 0 -1.1766 4.9036 -2.7898 C 0 0 0 0 0 0 -0.9920 4.0593 -3.9089 C 0 0 0 0 0 0 0.3059 3.6547 -4.3053 C 0 0 0 0 0 0 1.4431 4.0971 -3.5935 C 0 0 0 0 0 0 1.2304 4.9334 -2.4845 C 0 0 0 0 0 0 2.1729 5.5333 -1.6456 N 0 0 0 0 0 0 1.5901 6.2947 -0.7096 C 0 0 0 0 0 0 2.2039 6.9395 0.1364 O 0 0 0 0 0 0 0.5012 2.6260 -5.6754 Cl 0 0 0 0 0 0 -4.7911 3.8558 0.0633 C 0 0 0 0 0 0 -6.2811 3.8375 0.4310 C 0 0 0 0 0 0 -7.0589 4.8920 -0.3622 C 0 0 0 0 0 0 -6.5360 6.3042 -0.0650 C 0 0 0 0 0 0 -2.5096 11.1027 -0.3011 H 0 0 0 0 0 0 -3.7952 10.2548 -1.1518 H 0 0 0 0 0 0 -3.7865 10.3269 0.6279 H 0 0 0 0 0 0 -5.0719 8.5426 -0.1953 H 0 0 0 0 0 0 -2.1685 4.5266 0.0535 H 0 0 0 0 0 0 -0.3461 7.4166 0.7090 H 0 0 0 0 0 0 -2.1682 5.2273 -2.5141 H 0 0 0 0 0 0 -1.8501 3.7252 -4.4737 H 0 0 0 0 0 0 2.4360 3.8051 -3.9018 H 0 0 0 0 0 0 3.1694 5.4276 -1.7461 H 0 0 0 0 0 0 -4.2272 3.2532 0.7765 H 0 0 0 0 0 0 -4.6520 3.3924 -0.9142 H 0 0 0 0 0 0 -6.3916 4.0451 1.4964 H 0 0 0 0 0 0 -6.6961 2.8430 0.2648 H 0 0 0 0 0 0 -8.1252 4.8334 -0.1420 H 0 0 0 0 0 0 -6.9506 4.6838 -1.4275 H 0 0 0 0 0 0 -6.8754 6.6166 0.9234 H 0 0 0 0 0 0 -6.9600 7.0122 -0.7782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 24 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 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 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03863950 > 28.3738 > 5.76658e-05 > 1 > ZINC03863950-815 $$$$ ZINC03866779 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 9.2748 3.3677 1.3187 C 0 0 0 0 0 0 8.7761 3.1807 -0.0972 C 0 0 0 0 0 0 9.7085 3.1644 -1.0430 N 0 0 0 0 0 0 9.1870 2.9878 -2.2899 C 0 0 0 0 0 0 7.8059 2.8327 -2.6164 C 0 0 0 0 0 0 7.5983 2.6696 -4.0502 C 0 0 0 0 0 0 8.7967 2.6932 -4.7285 C 0 0 0 0 0 0 10.1964 2.9133 -3.7215 S 0 0 0 0 0 0 8.9393 2.5397 -6.2081 C 0 0 0 0 0 0 7.6753 1.9400 -6.8462 C 0 0 0 0 0 0 6.4021 2.6051 -6.2922 C 0 0 0 0 0 0 6.2841 2.4678 -4.7606 C 0 0 0 0 0 0 6.9615 2.8680 -1.4779 C 0 0 0 0 0 0 7.4621 3.0415 -0.2389 N 0 0 0 0 0 0 5.2085 2.6764 -1.5760 S 0 0 0 0 0 0 4.5946 2.8677 0.1296 C 0 0 0 0 0 0 3.1038 2.7468 0.2003 C 0 0 0 0 0 0 2.3635 2.4161 -0.8746 N 0 0 0 0 0 0 2.7647 2.2406 -1.7826 H 0 0 0 0 0 0 1.0414 2.3899 -0.4731 C 0 0 0 0 0 0 -0.1768 2.1197 -1.1204 C 0 0 0 0 0 0 -1.3723 2.1882 -0.3765 C 0 0 0 0 0 0 -1.3365 2.5231 0.9944 C 0 0 0 0 0 0 -0.1061 2.7925 1.6328 C 0 0 0 0 0 0 1.1027 2.7305 0.9099 C 0 0 0 0 0 0 2.4080 2.9514 1.3176 N 0 0 0 0 0 0 9.5709 2.4070 1.7392 H 0 0 0 0 0 0 10.1381 4.0333 1.3404 H 0 0 0 0 0 0 8.5011 3.7982 1.9550 H 0 0 0 0 0 0 9.1362 3.5194 -6.6450 H 0 0 0 0 0 0 9.8048 1.9190 -6.4425 H 0 0 0 0 0 0 7.7213 2.0304 -7.9318 H 0 0 0 0 0 0 7.6349 0.8725 -6.6253 H 0 0 0 0 0 0 6.4324 3.6650 -6.5487 H 0 0 0 0 0 0 5.5115 2.2011 -6.7749 H 0 0 0 0 0 0 5.5374 3.1771 -4.4030 H 0 0 0 0 0 0 5.8984 1.4754 -4.5235 H 0 0 0 0 0 0 4.8923 3.8423 0.5178 H 0 0 0 0 0 0 5.0444 2.1079 0.7694 H 0 0 0 0 0 0 -0.1993 1.8640 -2.1684 H 0 0 0 0 0 0 -2.3206 1.9838 -0.8556 H 0 0 0 0 0 0 -2.2568 2.5741 1.5599 H 0 0 0 0 0 0 -0.0718 3.0492 2.6797 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 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 13 2 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC03866779 > -53.0334 > 0.000117457 > 1 > ZINC03866779-816 $$$$ ZINC03866779 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 9.3100 2.0054 1.2359 C 0 0 0 0 0 0 8.7996 2.2793 -0.1619 C 0 0 0 0 0 0 9.7312 2.4036 -1.0981 N 0 0 0 0 0 0 9.2132 2.6455 -2.3348 C 0 0 0 0 0 0 7.8283 2.7656 -2.6593 C 0 0 0 0 0 0 7.6197 3.0306 -4.0774 C 0 0 0 0 0 0 8.8211 3.0854 -4.7496 C 0 0 0 0 0 0 10.2239 2.8380 -3.7532 S 0 0 0 0 0 0 8.9662 3.3283 -6.2171 C 0 0 0 0 0 0 7.6446 3.1019 -6.9692 C 0 0 0 0 0 0 6.4620 3.7470 -6.2243 C 0 0 0 0 0 0 6.3024 3.2029 -4.7899 C 0 0 0 0 0 0 6.9829 2.5952 -1.5351 C 0 0 0 0 0 0 7.4774 2.3556 -0.3042 N 0 0 0 0 0 0 5.2180 2.6672 -1.6316 S 0 0 0 0 0 0 4.6309 2.3787 0.0637 C 0 0 0 0 0 0 3.1366 2.4133 0.1137 C 0 0 0 0 0 0 2.3613 2.2508 1.2241 N 0 0 0 0 0 0 2.7284 2.0858 2.1536 H 0 0 0 0 0 0 1.0154 2.3474 0.8745 C 0 0 0 0 0 0 -0.1446 2.2537 1.6377 C 0 0 0 0 0 0 -1.3682 2.4033 0.9486 C 0 0 0 0 0 0 -1.4062 2.6357 -0.4427 C 0 0 0 0 0 0 -0.2221 2.7287 -1.2064 C 0 0 0 0 0 0 0.9766 2.5796 -0.5160 C 0 0 0 0 0 0 10.1872 2.6172 1.4492 H 0 0 0 0 0 0 8.5538 2.2268 1.9889 H 0 0 0 0 0 0 9.5951 0.9577 1.3304 H 0 0 0 0 0 0 9.3006 4.3549 -6.3721 H 0 0 0 0 0 0 9.7450 2.6871 -6.6323 H 0 0 0 0 0 0 7.7204 3.4856 -7.9873 H 0 0 0 0 0 0 7.4611 2.0301 -7.0558 H 0 0 0 0 0 0 6.6375 4.8228 -6.1766 H 0 0 0 0 0 0 5.5350 3.6152 -6.7834 H 0 0 0 0 0 0 5.6461 3.8730 -4.2350 H 0 0 0 0 0 0 5.7920 2.2400 -4.8349 H 0 0 0 0 0 0 5.0410 3.1440 0.7243 H 0 0 0 0 0 0 4.9898 1.4089 0.4115 H 0 0 0 0 0 0 -0.1351 2.0761 2.7047 H 0 0 0 0 0 0 -2.3010 2.3389 1.4969 H 0 0 0 0 0 0 -2.3669 2.7446 -0.9327 H 0 0 0 0 0 0 -0.2677 2.9072 -2.2723 H 0 0 0 0 0 0 2.2999 2.6130 -0.9445 N 0 3 0 0 0 0 2.6419 2.7606 -1.8881 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 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 13 2 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 43 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03866779 > -22.8755 > 5.5018e-05 > 1 > ZINC03866779-817 $$$$ ZINC03867462 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.4203 -0.8608 -0.0307 C 0 0 0 0 0 0 2.1676 -0.0138 0.0055 C 0 0 0 0 0 0 2.3567 1.3034 -0.0058 N 0 0 0 0 0 0 1.2871 2.1223 0.0200 C 0 0 0 0 0 0 -0.0227 1.5842 0.0615 C 0 0 0 0 0 0 -1.3560 2.1694 0.1024 C 0 0 0 0 0 0 -2.3238 1.1904 0.1160 C 0 0 0 0 0 0 -1.7091 -0.4370 0.0896 S 0 0 0 0 0 0 -0.0590 0.1564 0.0600 C 0 0 0 0 0 0 1.0172 -0.6790 0.0324 N 0 0 0 0 0 0 -3.7961 1.4469 0.1456 C 0 0 0 0 0 0 -4.1506 2.9084 -0.2005 C 0 0 2 0 0 0 -4.0196 3.0319 -1.2769 H 0 0 0 0 0 0 -3.1769 3.8884 0.4883 C 0 0 0 0 0 0 -1.7058 3.6337 0.1065 C 0 0 0 0 0 0 -5.6135 3.2325 0.1369 C 0 0 0 0 0 0 1.5117 3.4477 0.0024 N 0 0 0 0 0 0 2.7951 4.1103 -0.1579 C 0 0 0 0 0 0 2.7182 5.6206 -0.0252 C 0 0 0 0 0 0 2.1934 6.2233 1.1338 C 0 0 0 0 0 0 2.1645 7.6259 1.2132 C 0 0 0 0 0 0 2.6732 8.3699 0.1352 C 0 0 0 0 0 0 3.1892 7.8033 -0.9718 N 0 0 0 0 0 0 3.2156 6.4583 -1.0437 C 0 0 0 0 0 0 3.7075 -1.0559 -1.0635 H 0 0 0 0 0 0 4.2472 -0.3542 0.4674 H 0 0 0 0 0 0 3.2599 -1.8167 0.4687 H 0 0 0 0 0 0 -4.3074 0.7685 -0.5385 H 0 0 0 0 0 0 -4.1647 1.2074 1.1438 H 0 0 0 0 0 0 -3.2819 3.7771 1.5686 H 0 0 0 0 0 0 -3.4410 4.9222 0.2623 H 0 0 0 0 0 0 -1.0653 4.1846 0.7959 H 0 0 0 0 0 0 -1.5217 4.0502 -0.8849 H 0 0 0 0 0 0 -5.8704 4.2494 -0.1612 H 0 0 0 0 0 0 -6.2948 2.5574 -0.3820 H 0 0 0 0 0 0 -5.8058 3.1414 1.2065 H 0 0 0 0 0 0 0.6862 4.0184 -0.0784 H 0 0 0 0 0 0 3.4906 3.7289 0.5917 H 0 0 0 0 0 0 3.2104 3.8422 -1.1309 H 0 0 0 0 0 0 1.8182 5.6189 1.9470 H 0 0 0 0 0 0 1.7666 8.1248 2.0842 H 0 0 0 0 0 0 2.6680 9.4496 0.1640 H 0 0 0 0 0 0 3.6413 6.0394 -1.9437 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 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 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 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 M END > ZINC03867462 > 12_S_11_14_16_13 > -61.3915 > 0.000113659 > 1 > 12_S_11_14_16_13 > 12_S_11_14_16_13 > ZINC03867462-818 $$$$ ZINC03867463 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 7.0295 4.4133 -0.5908 C 0 0 0 0 0 0 5.8498 3.5435 -0.2167 C 0 0 0 0 0 0 6.1389 2.2950 0.1418 N 0 0 0 0 0 0 5.1384 1.4596 0.4831 C 0 0 0 0 0 0 3.7951 1.9090 0.4624 C 0 0 0 0 0 0 2.5146 1.2852 0.7679 C 0 0 0 0 0 0 1.4766 2.1670 0.5674 C 0 0 0 0 0 0 1.9621 3.7476 0.0263 S 0 0 0 0 0 0 3.6490 3.2684 0.0493 C 0 0 0 0 0 0 4.6547 4.1195 -0.2987 N 0 0 0 0 0 0 0.0319 1.8450 0.7753 C 0 0 0 0 0 0 -0.2268 0.3277 0.8859 C 0 0 1 0 0 0 -0.1395 -0.0943 -0.1168 H 0 0 0 0 0 0 0.8513 -0.3510 1.7574 C 0 0 0 0 0 0 2.2788 -0.1315 1.2198 C 0 0 0 0 0 0 -1.6424 0.0297 1.4016 C 0 0 0 0 0 0 5.4635 0.2024 0.8312 N 0 0 0 0 0 0 6.8028 -0.3354 1.0009 C 0 0 0 0 0 0 6.8244 -1.8234 1.3007 C 0 0 0 0 0 0 6.2355 -2.7511 0.4207 C 0 0 0 0 0 0 6.3017 -4.1188 0.7360 C 0 0 0 0 0 0 6.9651 -4.5050 1.9129 C 0 0 0 0 0 0 7.5427 -3.6269 2.7543 N 0 0 0 0 0 0 7.4775 -2.3166 2.4482 C 0 0 0 0 0 0 7.2343 4.3232 -1.6571 H 0 0 0 0 0 0 6.8284 5.4610 -0.3658 H 0 0 0 0 0 0 7.9230 4.1155 -0.0416 H 0 0 0 0 0 0 -0.5651 2.2657 -0.0349 H 0 0 0 0 0 0 -0.3011 2.3407 1.6880 H 0 0 0 0 0 0 0.7904 0.0625 2.7654 H 0 0 0 0 0 0 0.6563 -1.4197 1.8558 H 0 0 0 0 0 0 2.9907 -0.4163 1.9950 H 0 0 0 0 0 0 2.4487 -0.8089 0.3817 H 0 0 0 0 0 0 -2.3979 0.4841 0.7596 H 0 0 0 0 0 0 -1.8353 -1.0433 1.4251 H 0 0 0 0 0 0 -1.7885 0.4154 2.4111 H 0 0 0 0 0 0 4.6943 -0.3693 1.1392 H 0 0 0 0 0 0 7.3789 -0.1537 0.0919 H 0 0 0 0 0 0 7.3037 0.2133 1.8002 H 0 0 0 0 0 0 5.7404 -2.4179 -0.4799 H 0 0 0 0 0 0 5.8591 -4.8603 0.0878 H 0 0 0 0 0 0 7.0361 -5.5480 2.1846 H 0 0 0 0 0 0 7.9563 -1.6423 3.1431 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 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 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 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 M END > ZINC03867463 > 12_R_11_14_16_13 > -61.3519 > 0.000100363 > 1 > 12_R_11_14_16_13 > 12_R_11_14_16_13 > ZINC03867463-819 $$$$ ZINC03868746 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.9334 -11.2111 -1.3015 C 0 0 0 0 0 0 1.6613 -10.6704 -0.6319 C 0 0 0 0 0 0 1.7160 -10.8189 0.8958 C 0 0 0 0 0 0 1.3840 -9.2306 -1.0427 C 0 0 0 0 0 0 0.2108 -8.9115 -1.7567 C 0 0 0 0 0 0 -0.0493 -7.5816 -2.1394 C 0 0 0 0 0 0 0.8560 -6.5490 -1.8180 C 0 0 0 0 0 0 2.0307 -6.8722 -1.1012 C 0 0 0 0 0 0 2.2933 -8.2017 -0.7193 C 0 0 0 0 0 0 0.5185 -5.1696 -2.2094 C 0 0 0 0 0 0 0.8502 -4.0306 -1.5680 C 0 0 0 0 0 0 0.5411 -2.6995 -2.0168 C 0 0 0 0 0 0 -0.0480 -2.3696 -3.0468 O 0 0 0 0 0 0 1.0414 -1.8863 -1.0572 N 0 0 0 0 0 0 1.6289 -2.5879 -0.0351 C 0 0 0 0 0 0 2.3754 -2.1028 1.3722 S 0 0 0 0 0 0 1.4966 -3.8809 -0.3715 N 0 0 0 0 0 0 0.9301 -0.4067 -1.1519 C 0 0 0 0 0 0 0.0403 0.2293 -0.0584 C 0 0 0 0 0 0 -0.1529 1.7318 -0.3215 C 0 0 0 0 0 0 1.1996 2.4549 -0.4444 C 0 0 0 0 0 0 2.0787 1.8222 -1.5371 C 0 0 0 0 0 0 2.2888 0.3204 -1.2830 C 0 0 0 0 0 0 2.8612 -11.1410 -2.3874 H 0 0 0 0 0 0 3.8201 -10.6576 -0.9922 H 0 0 0 0 0 0 3.0946 -12.2596 -1.0502 H 0 0 0 0 0 0 0.8291 -11.2823 -0.9837 H 0 0 0 0 0 0 0.7886 -10.4733 1.3538 H 0 0 0 0 0 0 1.8563 -11.8609 1.1845 H 0 0 0 0 0 0 2.5341 -10.2436 1.3294 H 0 0 0 0 0 0 -0.4988 -9.6845 -2.0141 H 0 0 0 0 0 0 -0.9582 -7.3579 -2.6795 H 0 0 0 0 0 0 2.7606 -6.1149 -0.8598 H 0 0 0 0 0 0 3.2010 -8.4304 -0.1800 H 0 0 0 0 0 0 -0.0111 -5.0751 -3.1488 H 0 0 0 0 0 0 1.7959 -4.6468 0.2114 H 0 0 0 0 0 0 0.4124 -0.1812 -2.0866 H 0 0 0 0 0 0 0.4786 0.1054 0.9310 H 0 0 0 0 0 0 -0.9324 -0.2634 -0.0299 H 0 0 0 0 0 0 -0.7289 1.8740 -1.2370 H 0 0 0 0 0 0 -0.7400 2.1764 0.4829 H 0 0 0 0 0 0 1.0375 3.5109 -0.6635 H 0 0 0 0 0 0 1.7224 2.4162 0.5125 H 0 0 0 0 0 0 3.0432 2.3296 -1.5779 H 0 0 0 0 0 0 1.6130 1.9688 -2.5126 H 0 0 0 0 0 0 2.8898 0.2035 -0.3822 H 0 0 0 0 0 0 2.8693 -0.1095 -2.1003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 M END > ZINC03868746 > 29.3874 > 9.46686e-05 > 1 > ZINC03868746-820 $$$$ ZINC03868763 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.3128 -0.3611 0.3885 C 0 0 0 0 0 0 2.1372 0.4357 -0.1374 C 0 0 0 0 0 0 2.3364 1.7238 -0.6737 C 0 0 0 0 0 0 1.2436 2.4494 -1.1842 C 0 0 0 0 0 0 -0.0509 1.8974 -1.1434 C 0 0 0 0 0 0 -0.2669 0.6257 -0.5706 C 0 0 0 0 0 0 0.8401 -0.1158 -0.1043 C 0 0 0 0 0 0 -1.5445 0.0678 -0.5699 N 0 0 0 0 0 0 -2.3440 0.2147 0.4405 C 0 0 0 0 0 0 -2.2040 0.9177 1.8026 C 0 0 0 0 0 0 -1.7873 2.4137 1.7216 C 0 0 0 0 0 0 -0.4411 2.5224 2.4465 C 0 0 0 0 0 0 -0.4615 1.3878 3.4676 C 0 0 0 0 0 0 -1.1636 0.2440 2.7336 C 0 0 0 0 0 0 -3.5718 0.7578 2.3351 N 0 0 0 0 0 0 -4.3558 0.0014 1.5224 C 0 0 0 0 0 0 -5.9333 -0.4928 1.7213 S 0 0 0 0 0 0 -3.6127 -0.3032 0.4484 N 0 0 0 0 0 0 -4.0222 1.3498 3.5529 C 0 0 0 0 0 0 -4.7650 2.5508 3.5172 C 0 0 0 0 0 0 -5.2111 3.1449 4.7129 C 0 0 0 0 0 0 -4.9234 2.5403 5.9512 C 0 0 0 0 0 0 -4.1935 1.3352 5.9957 C 0 0 0 0 0 0 -3.7495 0.7398 4.7972 C 0 0 0 0 0 0 -3.8983 0.6723 7.3252 C 0 0 0 0 0 0 3.6959 -1.0227 -0.3888 H 0 0 0 0 0 0 4.1208 0.2973 0.7088 H 0 0 0 0 0 0 3.0164 -0.9695 1.2434 H 0 0 0 0 0 0 3.3271 2.1536 -0.7107 H 0 0 0 0 0 0 1.3986 3.4284 -1.6133 H 0 0 0 0 0 0 -0.8799 2.4565 -1.5521 H 0 0 0 0 0 0 0.6930 -1.1137 0.2826 H 0 0 0 0 0 0 -1.7329 2.7957 0.7038 H 0 0 0 0 0 0 -2.4968 3.0631 2.2293 H 0 0 0 0 0 0 -0.2924 3.4990 2.9083 H 0 0 0 0 0 0 0.3767 2.3649 1.7423 H 0 0 0 0 0 0 -1.0441 1.6873 4.3400 H 0 0 0 0 0 0 0.5371 1.1158 3.8111 H 0 0 0 0 0 0 -1.5904 -0.4929 3.4112 H 0 0 0 0 0 0 -0.4170 -0.2985 2.1600 H 0 0 0 0 0 0 -3.9893 -0.8427 -0.3127 H 0 0 0 0 0 0 -4.9958 3.0186 2.5714 H 0 0 0 0 0 0 -5.7788 4.0632 4.6793 H 0 0 0 0 0 0 -5.2739 3.0010 6.8638 H 0 0 0 0 0 0 -3.2114 -0.1942 4.8396 H 0 0 0 0 0 0 -4.6553 -0.0809 7.5451 H 0 0 0 0 0 0 -2.9230 0.1851 7.3072 H 0 0 0 0 0 0 -3.8944 1.4021 8.1352 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 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC03868763 > 63.8536 > 8.02853e-05 > 1 > ZINC03868763-821 $$$$ ZINC03868809 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.4104 -11.4629 -1.7722 C 0 0 0 0 0 0 1.6025 -10.7157 -0.7058 C 0 0 0 0 0 0 1.3332 -9.2773 -1.1030 C 0 0 0 0 0 0 0.1735 -8.9479 -1.8320 C 0 0 0 0 0 0 -0.0722 -7.6125 -2.2049 C 0 0 0 0 0 0 0.8356 -6.5894 -1.8589 C 0 0 0 0 0 0 1.9981 -6.9274 -1.1282 C 0 0 0 0 0 0 2.2467 -8.2625 -0.7557 C 0 0 0 0 0 0 0.5133 -5.2040 -2.2422 C 0 0 0 0 0 0 0.8444 -4.0730 -1.5863 C 0 0 0 0 0 0 0.5507 -2.7359 -2.0277 C 0 0 0 0 0 0 -0.0222 -2.3930 -3.0625 O 0 0 0 0 0 0 1.0437 -1.9346 -1.0545 N 0 0 0 0 0 0 1.6126 -2.6490 -0.0307 C 0 0 0 0 0 0 2.3436 -2.1814 1.3905 S 0 0 0 0 0 0 1.4757 -3.9381 -0.3800 N 0 0 0 0 0 0 0.9441 -0.4534 -1.1378 C 0 0 0 0 0 0 0.0443 0.1795 -0.0508 C 0 0 0 0 0 0 -0.1348 1.6855 -0.3034 C 0 0 0 0 0 0 1.2242 2.4000 -0.4021 C 0 0 0 0 0 0 2.1134 1.7704 -1.4883 C 0 0 0 0 0 0 2.3096 0.2651 -1.2445 C 0 0 0 0 0 0 1.8798 -11.4831 -2.7246 H 0 0 0 0 0 0 3.3768 -10.9862 -1.9389 H 0 0 0 0 0 0 2.5945 -12.4942 -1.4709 H 0 0 0 0 0 0 2.1359 -10.7332 0.2455 H 0 0 0 0 0 0 0.6539 -11.2256 -0.5324 H 0 0 0 0 0 0 -0.5321 -9.7182 -2.1083 H 0 0 0 0 0 0 -0.9707 -7.3773 -2.7573 H 0 0 0 0 0 0 2.7297 -6.1775 -0.8698 H 0 0 0 0 0 0 3.1459 -8.5068 -0.2083 H 0 0 0 0 0 0 -0.0028 -5.0973 -3.1877 H 0 0 0 0 0 0 1.7618 -4.7111 0.2002 H 0 0 0 0 0 0 0.4406 -0.2162 -2.0773 H 0 0 0 0 0 0 0.4684 0.0440 0.9432 H 0 0 0 0 0 0 -0.9321 -0.3065 -0.0396 H 0 0 0 0 0 0 -0.6975 1.8397 -1.2252 H 0 0 0 0 0 0 -0.7296 2.1274 0.4969 H 0 0 0 0 0 0 1.0725 3.4590 -0.6141 H 0 0 0 0 0 0 1.7339 2.3494 0.5614 H 0 0 0 0 0 0 3.0819 2.2713 -1.5119 H 0 0 0 0 0 0 1.6618 1.9287 -2.4686 H 0 0 0 0 0 0 2.8975 0.1361 -0.3368 H 0 0 0 0 0 0 2.8979 -0.1619 -2.0577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC03868809 > 31.1622 > 4.34947e-05 > 1 > ZINC03868809-822 $$$$ ZINC03873669 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 7.1480 9.2109 0.6370 C 0 0 0 0 0 0 8.1386 8.0425 0.7758 C 0 0 0 0 0 0 7.8323 6.9415 -0.1551 N 0 0 0 0 0 0 7.0256 5.9094 0.1697 C 0 0 0 0 0 0 6.4393 5.7706 1.2422 O 0 0 0 0 0 0 7.0115 5.0795 -1.0187 C 0 0 0 0 0 0 6.3590 3.9218 -1.2641 C 0 0 0 0 0 0 5.5563 3.0805 -0.3618 C 0 0 0 0 0 0 5.7628 2.8753 1.0292 C 0 0 0 0 0 0 4.7800 2.0333 1.4669 C 0 0 0 0 0 0 3.9737 1.7217 0.3775 N 0 0 0 0 0 0 4.4547 2.3716 -0.7536 C 0 0 0 0 0 0 3.7835 2.2320 -2.0850 C 0 0 0 0 0 0 2.8371 0.8780 0.4173 C 0 0 0 0 0 0 1.5597 1.4255 0.6944 C 0 0 0 0 0 0 0.4317 0.5798 0.7307 C 0 0 0 0 0 0 0.5714 -0.8000 0.4935 C 0 0 0 0 0 0 1.8395 -1.3442 0.2187 C 0 0 0 0 0 0 2.9774 -0.5118 0.1789 C 0 0 0 0 0 0 4.3376 -1.1204 -0.1178 C 0 0 0 0 0 0 1.3867 2.9130 0.9536 C 0 0 0 0 0 0 4.5160 1.4855 2.8323 C 0 0 0 0 0 0 7.7973 5.7367 -1.9324 N 0 0 0 0 0 0 8.3173 6.8659 -1.4274 C 0 0 0 0 0 0 9.3259 7.8906 -2.2658 S 0 0 0 0 0 0 7.3867 10.0052 1.3449 H 0 0 0 0 0 0 7.1772 9.6440 -0.3634 H 0 0 0 0 0 0 6.1249 8.8898 0.8365 H 0 0 0 0 0 0 8.1129 7.6729 1.8028 H 0 0 0 0 0 0 9.1593 8.4004 0.6336 H 0 0 0 0 0 0 6.4901 3.4908 -2.2450 H 0 0 0 0 0 0 6.5443 3.2870 1.6511 H 0 0 0 0 0 0 2.7095 2.3986 -2.0015 H 0 0 0 0 0 0 4.1710 2.9523 -2.8044 H 0 0 0 0 0 0 3.9372 1.2328 -2.4919 H 0 0 0 0 0 0 -0.5474 0.9848 0.9414 H 0 0 0 0 0 0 -0.2966 -1.4429 0.5233 H 0 0 0 0 0 0 1.9328 -2.4054 0.0394 H 0 0 0 0 0 0 4.7613 -0.6804 -1.0204 H 0 0 0 0 0 0 5.0256 -0.9320 0.7065 H 0 0 0 0 0 0 4.2729 -2.1984 -0.2644 H 0 0 0 0 0 0 1.9808 3.2208 1.8142 H 0 0 0 0 0 0 1.7184 3.4904 0.0906 H 0 0 0 0 0 0 0.3462 3.1689 1.1525 H 0 0 0 0 0 0 4.5611 0.3966 2.8317 H 0 0 0 0 0 0 5.2523 1.8517 3.5477 H 0 0 0 0 0 0 3.5292 1.7824 3.1875 H 0 0 0 0 0 0 7.9804 5.4099 -2.8675 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 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 M END > ZINC03873669 > 26.7072 > 0.000113351 > 1 > ZINC03873669-823 $$$$ ZINC03873670 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.1418 2.3879 -1.8427 C 0 0 0 0 0 0 2.4819 2.0604 -0.4926 C 0 0 0 0 0 0 1.0606 2.4474 -0.4615 N 0 0 0 0 0 0 0.6385 3.6543 -0.0319 C 0 0 0 0 0 0 1.3365 4.5816 0.3791 O 0 0 0 0 0 0 -0.7937 3.5995 -0.1683 C 0 0 0 0 0 0 -1.6475 4.5982 0.1292 C 0 0 0 0 0 0 -3.1164 4.5605 0.0454 C 0 0 0 0 0 0 -3.9381 3.3992 0.0197 C 0 0 0 0 0 0 -5.2324 3.8209 -0.0966 C 0 0 0 0 0 0 -5.2216 5.2105 -0.1571 N 0 0 0 0 0 0 -3.9104 5.6666 -0.0778 C 0 0 0 0 0 0 -3.5795 7.1269 -0.1287 C 0 0 0 0 0 0 -6.3694 6.0310 -0.2810 C 0 0 0 0 0 0 -7.0300 6.5038 0.8801 C 0 0 0 0 0 0 -8.1728 7.3199 0.7484 C 0 0 0 0 0 0 -8.6558 7.6642 -0.5274 C 0 0 0 0 0 0 -7.9997 7.1959 -1.6805 C 0 0 0 0 0 0 -6.8555 6.3792 -1.5659 C 0 0 0 0 0 0 -6.1607 5.8875 -2.8246 C 0 0 0 0 0 0 -6.5252 6.1450 2.2675 C 0 0 0 0 0 0 -6.5038 3.0363 -0.1554 C 0 0 0 0 0 0 -1.0769 2.3583 -0.6768 N 0 0 0 0 0 0 0.0390 1.6356 -0.8650 C 0 0 0 0 0 0 0.0643 0.0872 -1.4748 S 0 0 0 0 0 0 2.6638 1.8506 -2.6627 H 0 0 0 0 0 0 3.0898 3.4549 -2.0623 H 0 0 0 0 0 0 4.1948 2.1049 -1.8360 H 0 0 0 0 0 0 3.0205 2.5786 0.3032 H 0 0 0 0 0 0 2.6008 0.9996 -0.2670 H 0 0 0 0 0 0 -1.2265 5.5143 0.5208 H 0 0 0 0 0 0 -3.6363 2.3662 0.1006 H 0 0 0 0 0 0 -4.1506 7.6350 -0.9057 H 0 0 0 0 0 0 -3.8071 7.6068 0.8229 H 0 0 0 0 0 0 -2.5240 7.2895 -0.3436 H 0 0 0 0 0 0 -8.6857 7.6868 1.6256 H 0 0 0 0 0 0 -9.5318 8.2898 -0.6217 H 0 0 0 0 0 0 -8.3806 7.4686 -2.6540 H 0 0 0 0 0 0 -6.1602 4.7980 -2.8577 H 0 0 0 0 0 0 -6.6539 6.2529 -3.7253 H 0 0 0 0 0 0 -5.1254 6.2281 -2.8445 H 0 0 0 0 0 0 -5.5079 6.5107 2.4072 H 0 0 0 0 0 0 -7.1506 6.5783 3.0479 H 0 0 0 0 0 0 -6.5183 5.0633 2.4017 H 0 0 0 0 0 0 -7.0331 3.2198 -1.0905 H 0 0 0 0 0 0 -6.3070 1.9665 -0.0865 H 0 0 0 0 0 0 -7.1677 3.3076 0.6655 H 0 0 0 0 0 0 -2.0041 2.0458 -0.9168 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 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 M END > ZINC03873670 > 20.3856 > 4.65911e-05 > 1 > ZINC03873670-824 $$$$ ZINC03878066 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 0.0388 3.2685 -0.0892 C 0 0 0 0 0 0 0.6459 1.8809 -0.0838 C 0 0 0 0 0 0 1.5837 1.5158 -1.0707 C 0 0 0 0 0 0 2.1513 0.2274 -1.0654 C 0 0 0 0 0 0 1.7981 -0.7020 -0.0607 C 0 0 0 0 0 0 0.8406 -0.3418 0.9101 C 0 0 0 0 0 0 0.2725 0.9469 0.9037 C 0 0 0 0 0 0 2.2988 -2.0324 -0.0535 N 0 0 0 0 0 0 3.5911 -2.4630 -0.1075 C 0 0 0 0 0 0 4.9317 -1.4579 -0.0238 S 0 0 0 0 0 0 3.5579 -3.8219 -0.2143 N 0 0 0 0 0 0 4.5333 -4.7568 -0.2726 C 0 0 0 0 0 0 5.7425 -4.5456 -0.2053 O 0 0 0 0 0 0 4.0232 -6.2108 -0.4312 C 0 0 0 0 0 0 3.1469 -6.6106 0.7902 C 0 0 0 0 0 0 2.6280 -8.0558 0.6268 C 0 0 0 0 0 0 3.8230 -9.0274 0.5440 C 0 0 0 0 0 0 4.6944 -8.6588 -0.6738 C 0 0 0 0 0 0 5.2118 -7.2132 -0.5182 C 0 0 0 0 0 0 3.8572 -8.7698 -1.9641 C 0 0 0 0 0 0 2.6621 -7.7986 -1.8795 C 0 0 0 0 0 0 1.7851 -8.1616 -0.6621 C 0 0 0 0 0 0 3.1809 -6.3518 -1.7318 C 0 0 0 0 0 0 -0.8576 3.2855 -0.7094 H 0 0 0 0 0 0 -0.2343 3.5792 0.9197 H 0 0 0 0 0 0 0.7448 3.9995 -0.4848 H 0 0 0 0 0 0 1.8742 2.2206 -1.8364 H 0 0 0 0 0 0 2.8647 -0.0386 -1.8323 H 0 0 0 0 0 0 0.5443 -1.0439 1.6753 H 0 0 0 0 0 0 -0.4495 1.2154 1.6613 H 0 0 0 0 0 0 1.5887 -2.7270 0.1017 H 0 0 0 0 0 0 2.6485 -4.2379 -0.2853 H 0 0 0 0 0 0 3.7272 -6.5273 1.7113 H 0 0 0 0 0 0 2.2972 -5.9376 0.9068 H 0 0 0 0 0 0 2.0103 -8.3190 1.4865 H 0 0 0 0 0 0 3.4705 -10.0563 0.4591 H 0 0 0 0 0 0 4.4143 -8.9816 1.4598 H 0 0 0 0 0 0 5.5428 -9.3421 -0.7324 H 0 0 0 0 0 0 5.8611 -6.9614 -1.3588 H 0 0 0 0 0 0 5.8373 -7.1407 0.3736 H 0 0 0 0 0 0 4.4727 -8.5404 -2.8352 H 0 0 0 0 0 0 3.5054 -9.7936 -2.0996 H 0 0 0 0 0 0 2.0684 -7.8799 -2.7912 H 0 0 0 0 0 0 1.3908 -9.1731 -0.7713 H 0 0 0 0 0 0 0.9184 -7.5017 -0.6063 H 0 0 0 0 0 0 2.3316 -5.6682 -1.7330 H 0 0 0 0 0 0 3.7853 -6.0843 -2.6007 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 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 M END > ZINC03878066 > 43.2808 > 6.31068e-05 > 1 > ZINC03878066-825 $$$$ ZINC03878137 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -11.0592 0.6127 2.8045 C 0 0 0 0 0 0 -10.2620 -0.5454 2.8807 C 0 0 0 0 0 0 -8.9397 -0.5249 2.3966 C 0 0 0 0 0 0 -8.4130 0.6516 1.8153 C 0 0 0 0 0 0 -9.2088 1.8154 1.7628 C 0 0 0 0 0 0 -10.5310 1.7935 2.2482 C 0 0 0 0 0 0 -7.0655 0.7349 1.3703 N 0 0 0 0 0 0 -6.3949 -0.0826 0.5098 C 0 0 0 0 0 0 -7.1051 -1.3219 -0.3701 S 0 0 0 0 0 0 -5.0928 0.3219 0.5025 N 0 0 0 0 0 0 -4.0083 -0.1061 -0.1827 C 0 0 0 0 0 0 -3.9921 -1.0010 -1.0255 O 0 0 0 0 0 0 -2.6944 0.6396 0.1597 C 0 0 0 0 0 0 -1.4973 0.0633 -0.6528 C 0 0 0 0 0 0 -0.1936 0.8133 -0.3069 C 0 0 0 0 0 0 0.1072 0.6562 1.1974 C 0 0 0 0 0 0 -1.0611 1.2458 2.0135 C 0 0 0 0 0 0 -2.3635 0.4896 1.6727 C 0 0 0 0 0 0 -1.2267 2.7424 1.6736 C 0 0 0 0 0 0 -1.5211 2.8963 0.1661 C 0 0 0 0 0 0 -0.3529 2.3080 -0.6514 C 0 0 0 0 0 0 -2.8263 2.1503 -0.1866 C 0 0 0 0 0 0 -12.0748 0.5944 3.1734 H 0 0 0 0 0 0 -10.6634 -1.4523 3.3091 H 0 0 0 0 0 0 -8.3370 -1.4193 2.4666 H 0 0 0 0 0 0 -8.8185 2.7283 1.3376 H 0 0 0 0 0 0 -11.1421 2.6826 2.1920 H 0 0 0 0 0 0 -6.5921 1.5672 1.6769 H 0 0 0 0 0 0 -4.8572 1.0667 1.1309 H 0 0 0 0 0 0 -1.6921 0.1397 -1.7242 H 0 0 0 0 0 0 -1.3756 -1.0019 -0.4472 H 0 0 0 0 0 0 0.6296 0.3936 -0.8868 H 0 0 0 0 0 0 0.2519 -0.3962 1.4462 H 0 0 0 0 0 0 1.0404 1.1612 1.4511 H 0 0 0 0 0 0 -0.8463 1.1373 3.0776 H 0 0 0 0 0 0 -3.1706 0.8730 2.2973 H 0 0 0 0 0 0 -2.2574 -0.5660 1.9304 H 0 0 0 0 0 0 -2.0305 3.1813 2.2659 H 0 0 0 0 0 0 -0.3205 3.2900 1.9373 H 0 0 0 0 0 0 -1.6311 3.9544 -0.0756 H 0 0 0 0 0 0 0.5710 2.8464 -0.4349 H 0 0 0 0 0 0 -0.5358 2.4325 -1.7198 H 0 0 0 0 0 0 -3.0481 2.2735 -1.2485 H 0 0 0 0 0 0 -3.6561 2.6100 0.3506 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 11 13 1 0 0 0 13 18 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC03878137 > 45.3829 > 0.000114422 > 1 > ZINC03878137-826 $$$$ ZINC03878138 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -13.3488 1.2571 2.6767 C 0 0 0 0 0 0 -12.4389 0.1878 2.8879 O 0 0 0 0 0 0 -11.1443 0.3376 2.4424 C 0 0 0 0 0 0 -10.2840 -0.7663 2.6012 C 0 0 0 0 0 0 -8.9437 -0.7048 2.1756 C 0 0 0 0 0 0 -8.4467 0.4679 1.5659 C 0 0 0 0 0 0 -9.2939 1.5852 1.4252 C 0 0 0 0 0 0 -10.6351 1.5203 1.8510 C 0 0 0 0 0 0 -7.0853 0.5956 1.1787 N 0 0 0 0 0 0 -6.3488 -0.2158 0.3680 C 0 0 0 0 0 0 -6.9771 -1.4999 -0.5095 S 0 0 0 0 0 0 -5.0625 0.2348 0.4068 N 0 0 0 0 0 0 -3.9361 -0.1668 -0.2249 C 0 0 0 0 0 0 -3.8552 -1.0715 -1.0532 O 0 0 0 0 0 0 -2.6630 0.6270 0.1610 C 0 0 0 0 0 0 -1.4133 0.0756 -0.5868 C 0 0 0 0 0 0 -0.1507 0.8736 -0.1982 C 0 0 0 0 0 0 0.0875 0.7529 1.3206 C 0 0 0 0 0 0 -1.1342 1.3186 2.0731 C 0 0 0 0 0 0 -2.3954 0.5146 1.6897 C 0 0 0 0 0 0 -1.3318 2.8028 1.6977 C 0 0 0 0 0 0 -1.5633 2.9204 0.1760 C 0 0 0 0 0 0 -0.3418 2.3560 -0.5778 C 0 0 0 0 0 0 -2.8272 2.1262 -0.2195 C 0 0 0 0 0 0 -13.4537 1.4882 1.6157 H 0 0 0 0 0 0 -14.3321 0.9713 3.0501 H 0 0 0 0 0 0 -13.0405 2.1545 3.2145 H 0 0 0 0 0 0 -10.6587 -1.6726 3.0538 H 0 0 0 0 0 0 -8.3053 -1.5657 2.3133 H 0 0 0 0 0 0 -8.9278 2.4968 0.9767 H 0 0 0 0 0 0 -11.2541 2.3931 1.7132 H 0 0 0 0 0 0 -6.6563 1.4514 1.4862 H 0 0 0 0 0 0 -4.8790 0.9979 1.0306 H 0 0 0 0 0 0 -1.5623 0.1267 -1.6670 H 0 0 0 0 0 0 -1.2673 -0.9813 -0.3558 H 0 0 0 0 0 0 0.7105 0.4706 -0.7331 H 0 0 0 0 0 0 0.2542 -0.2897 1.5956 H 0 0 0 0 0 0 0.9920 1.2924 1.6055 H 0 0 0 0 0 0 -0.9637 1.2359 3.1474 H 0 0 0 0 0 0 -3.2412 0.8826 2.2710 H 0 0 0 0 0 0 -2.2675 -0.5323 1.9720 H 0 0 0 0 0 0 -2.1747 3.2257 2.2456 H 0 0 0 0 0 0 -0.4560 3.3841 1.9905 H 0 0 0 0 0 0 -1.6960 3.9699 -0.0905 H 0 0 0 0 0 0 0.5540 2.9279 -0.3311 H 0 0 0 0 0 0 -0.4807 2.4556 -1.6554 H 0 0 0 0 0 0 -3.0051 2.2233 -1.2923 H 0 0 0 0 0 0 -3.6944 2.5679 0.2717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 M END > ZINC03878138 > 43.6431 > 0.000130192 > 1 > ZINC03878138-827 $$$$ ZINC03886774 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.6495 2.9750 -0.0109 C 0 0 0 0 0 0 2.6047 3.6185 0.9220 C 0 0 0 0 0 0 2.5416 5.1247 0.5878 C 0 0 0 0 0 0 3.0710 3.4820 2.3847 C 0 0 0 0 0 0 1.2506 2.9075 0.7456 C 0 0 0 0 0 0 1.1523 1.5216 1.0121 C 0 0 0 0 0 0 -0.0691 0.8376 0.8621 C 0 0 0 0 0 0 -1.2240 1.5252 0.4349 C 0 0 0 0 0 0 -1.1388 2.9077 0.1754 C 0 0 0 0 0 0 0.0830 3.5921 0.3271 C 0 0 0 0 0 0 -2.4997 0.8312 0.2533 C 0 0 0 0 0 0 -3.6712 1.3430 0.6592 N 0 0 0 0 0 0 -4.6539 0.4226 0.3166 N 0 0 0 0 0 0 -4.0164 -0.5817 -0.2851 C 0 0 0 0 0 0 -2.6937 -0.3638 -0.3388 N 0 0 0 0 0 0 -1.7218 -1.1946 -0.9381 C 0 0 0 0 0 0 -1.0162 -0.7492 -2.0747 C 0 0 0 0 0 0 -0.0319 -1.5668 -2.6627 C 0 0 0 0 0 0 0.2578 -2.8437 -2.1200 C 0 0 0 0 0 0 -0.4552 -3.2788 -0.9852 C 0 0 0 0 0 0 -1.4386 -2.4638 -0.3935 C 0 0 0 0 0 0 1.2032 -3.7062 -2.6282 O 0 0 0 0 0 0 1.9348 -3.2993 -3.7754 C 0 0 0 0 0 0 -4.8462 -2.0414 -0.9645 S 0 0 0 0 0 0 3.3363 3.0390 -1.0537 H 0 0 0 0 0 0 4.6171 3.4711 0.0717 H 0 0 0 0 0 0 3.8114 1.9214 0.2162 H 0 0 0 0 0 0 1.8404 5.6522 1.2357 H 0 0 0 0 0 0 3.5138 5.6007 0.7198 H 0 0 0 0 0 0 2.2425 5.2961 -0.4470 H 0 0 0 0 0 0 3.2171 2.4419 2.6755 H 0 0 0 0 0 0 4.0182 3.9960 2.5514 H 0 0 0 0 0 0 2.3400 3.9117 3.0708 H 0 0 0 0 0 0 2.0191 0.9670 1.3392 H 0 0 0 0 0 0 -0.1142 -0.2189 1.0809 H 0 0 0 0 0 0 -2.0201 3.4470 -0.1425 H 0 0 0 0 0 0 0.0922 4.6498 0.1152 H 0 0 0 0 0 0 -1.2227 0.2242 -2.4963 H 0 0 0 0 0 0 0.4882 -1.1891 -3.5294 H 0 0 0 0 0 0 -0.2422 -4.2510 -0.5650 H 0 0 0 0 0 0 -1.9716 -2.8166 0.4778 H 0 0 0 0 0 0 2.6351 -4.0868 -4.0533 H 0 0 0 0 0 0 1.2765 -3.1281 -4.6282 H 0 0 0 0 0 0 2.5152 -2.3968 -3.5788 H 0 0 0 0 0 0 -6.0723 -1.6327 -0.6266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03886774 > 19.8715 > 4.67583e-05 > 1 > ZINC03886774-828 $$$$ ZINC03887226 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 10.8829 10.4004 -0.6253 C 0 0 0 0 0 0 9.7471 9.3998 -0.5728 C 0 0 0 0 0 0 9.4984 8.5529 -1.6719 C 0 0 0 0 0 0 8.4396 7.6260 -1.6261 C 0 0 0 0 0 0 7.6173 7.5406 -0.4800 C 0 0 0 0 0 0 7.8721 8.3887 0.6216 C 0 0 0 0 0 0 8.9304 9.3160 0.5730 C 0 0 0 0 0 0 6.5519 6.5958 -0.4331 N 0 0 0 0 0 0 6.7719 5.2649 -0.3947 C 0 0 0 0 0 0 7.8582 4.6853 -0.3962 O 0 0 0 0 0 0 5.4542 4.6854 -0.3547 C 0 0 0 0 0 0 5.1831 3.3663 -0.2856 C 0 0 0 0 0 0 3.8584 2.7220 -0.2956 C 0 0 0 0 0 0 2.7446 3.2796 -0.9641 C 0 0 0 0 0 0 1.4889 2.6439 -0.9176 C 0 0 0 0 0 0 1.3236 1.4429 -0.1977 C 0 0 0 0 0 0 2.4327 0.8843 0.4716 C 0 0 0 0 0 0 3.6879 1.5202 0.4224 C 0 0 0 0 0 0 -0.0369 0.7607 -0.1503 C 0 0 0 0 0 0 -0.5852 0.6987 1.2831 C 0 0 0 0 0 0 0.0078 -0.6292 -0.8024 C 0 0 0 0 0 0 4.5782 5.7402 -0.3648 N 0 0 0 0 0 0 5.2241 6.9163 -0.4212 C 0 0 0 0 0 0 4.4626 8.3956 -0.4751 S 0 0 0 0 0 0 10.5302 11.3477 -1.0336 H 0 0 0 0 0 0 11.2867 10.5841 0.3707 H 0 0 0 0 0 0 11.6951 10.0354 -1.2546 H 0 0 0 0 0 0 10.1181 8.6095 -2.5550 H 0 0 0 0 0 0 8.2641 6.9806 -2.4743 H 0 0 0 0 0 0 7.2533 8.3375 1.5057 H 0 0 0 0 0 0 9.1096 9.9633 1.4192 H 0 0 0 0 0 0 6.0250 2.6860 -0.2741 H 0 0 0 0 0 0 2.8416 4.1834 -1.5457 H 0 0 0 0 0 0 0.6533 3.0826 -1.4437 H 0 0 0 0 0 0 2.3250 -0.0351 1.0284 H 0 0 0 0 0 0 4.5223 1.0789 0.9485 H 0 0 0 0 0 0 -0.7327 1.3660 -0.7335 H 0 0 0 0 0 0 -0.6542 1.6968 1.7169 H 0 0 0 0 0 0 -1.5840 0.2621 1.3033 H 0 0 0 0 0 0 0.0506 0.0981 1.9338 H 0 0 0 0 0 0 0.3558 -0.5639 -1.8339 H 0 0 0 0 0 0 0.6769 -1.3048 -0.2695 H 0 0 0 0 0 0 -0.9810 -1.0882 -0.8178 H 0 0 0 0 0 0 3.5764 5.6484 -0.3045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 M END > ZINC03887226 > 30.001 > 5.34766e-05 > 1 > ZINC03887226-829 $$$$ ZINC03889725 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.6165 1.0725 -0.4895 C 0 0 0 0 0 0 1.3407 1.7874 -0.0940 C 0 0 0 0 0 0 0.2252 1.0487 0.3535 C 0 0 0 0 0 0 -0.9632 1.7114 0.7192 C 0 0 0 0 0 0 -1.0416 3.1153 0.6373 C 0 0 0 0 0 0 0.0708 3.8542 0.1884 C 0 0 0 0 0 0 1.2605 3.1932 -0.1774 C 0 0 0 0 0 0 -0.0063 5.2594 0.1044 N 0 0 0 0 0 0 -0.2622 5.9813 -1.0617 C 0 0 0 0 0 0 -0.2437 7.3090 -0.7219 C 0 0 0 0 0 0 0.0016 7.3910 0.6763 C 0 0 0 0 0 0 0.1568 6.1320 1.1765 C 0 0 0 0 0 0 0.4371 5.6539 2.5658 C 0 0 0 0 0 0 0.0927 9.0738 1.7933 Br 0 0 0 0 0 0 -0.4838 8.4180 -1.6658 C 0 0 0 0 0 0 0.2705 9.4473 -1.8433 N 0 0 0 0 0 0 1.4100 9.5792 -1.1216 N 0 0 0 0 0 0 2.2966 10.5698 -1.2868 C 0 0 0 0 0 0 2.2205 11.4173 -2.1738 O 0 0 0 0 0 0 3.4582 10.6025 -0.3043 C 0 0 0 0 0 0 -0.4882 5.2899 -2.3735 C 0 0 0 0 0 0 2.5758 0.7829 -1.5399 H 0 0 0 0 0 0 3.4863 1.7139 -0.3437 H 0 0 0 0 0 0 2.7597 0.1726 0.1095 H 0 0 0 0 0 0 0.2759 -0.0293 0.4178 H 0 0 0 0 0 0 -1.8154 1.1424 1.0617 H 0 0 0 0 0 0 -1.9519 3.6259 0.9159 H 0 0 0 0 0 0 2.1066 3.7707 -0.5211 H 0 0 0 0 0 0 1.3178 5.0117 2.5880 H 0 0 0 0 0 0 0.6188 6.4912 3.2398 H 0 0 0 0 0 0 -0.4068 5.0872 2.9591 H 0 0 0 0 0 0 -1.3701 8.3351 -2.2951 H 0 0 0 0 0 0 1.5315 8.9131 -0.3738 H 0 0 0 0 0 0 4.0815 9.7166 -0.4219 H 0 0 0 0 0 0 4.0770 11.4829 -0.4795 H 0 0 0 0 0 0 3.0892 10.6434 0.7205 H 0 0 0 0 0 0 -1.3202 4.5884 -2.3052 H 0 0 0 0 0 0 -0.7175 5.9974 -3.1702 H 0 0 0 0 0 0 0.3981 4.7313 -2.6754 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 8 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03889725 > 11.6788 > 8.84204e-05 > 1 > ZINC03889725-830 $$$$ ZINC03890367 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.2416 1.4717 3.3820 C 0 0 0 0 0 0 -3.6063 2.6427 2.6668 C 0 0 0 0 0 0 -3.8264 3.9615 3.0778 C 0 0 0 0 0 0 -3.1762 4.9517 2.3316 C 0 0 0 0 0 0 -2.3976 4.6455 1.2840 N 0 0 0 0 0 0 -2.2447 3.3685 0.9609 C 0 0 0 0 0 0 -2.8258 2.3498 1.6118 N 0 0 0 0 0 0 -1.3856 3.1501 -0.1343 N 0 0 0 0 0 0 -1.2645 2.0204 -0.7587 C 0 0 0 0 0 0 -1.9912 0.8556 -0.5208 N 0 0 0 0 0 0 -2.0750 -0.3782 -1.0561 C 0 0 0 0 0 0 -2.3268 -0.5566 -2.4346 C 0 0 0 0 0 0 -2.4224 -1.8534 -2.9760 C 0 0 0 0 0 0 -2.2728 -2.9780 -2.1415 C 0 0 0 0 0 0 -2.0292 -2.8055 -0.7657 C 0 0 0 0 0 0 -1.9340 -1.5088 -0.2239 C 0 0 0 0 0 0 -1.8548 -4.1832 0.2575 Cl 0 0 0 0 0 0 -0.3569 1.9788 -1.8169 N 0 0 0 0 0 0 0.7225 1.1795 -1.9074 C 0 0 0 0 0 0 1.0054 0.2802 -1.1171 O 0 0 0 0 0 0 1.6483 1.4471 -3.0871 C 0 0 0 0 0 0 -3.3223 6.4197 2.6621 C 0 0 0 0 0 0 -5.0819 1.0899 2.8027 H 0 0 0 0 0 0 -3.5178 0.6670 3.5134 H 0 0 0 0 0 0 -4.6052 1.7645 4.3667 H 0 0 0 0 0 0 -4.4557 4.2040 3.9211 H 0 0 0 0 0 0 -2.4679 0.9437 0.3809 H 0 0 0 0 0 0 -2.4471 0.2994 -3.0829 H 0 0 0 0 0 0 -2.6105 -1.9860 -4.0313 H 0 0 0 0 0 0 -2.3443 -3.9740 -2.5536 H 0 0 0 0 0 0 -1.7349 -1.3922 0.8315 H 0 0 0 0 0 0 -0.3649 2.7695 -2.4387 H 0 0 0 0 0 0 2.0737 2.4484 -3.0206 H 0 0 0 0 0 0 2.4697 0.7297 -3.0939 H 0 0 0 0 0 0 1.1081 1.3525 -4.0289 H 0 0 0 0 0 0 -4.1589 6.8452 2.1088 H 0 0 0 0 0 0 -3.4994 6.5622 3.7277 H 0 0 0 0 0 0 -2.4180 6.9658 2.3917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03890367 > -92.5021 > 0.00013609 > 1 > ZINC03890367-831 $$$$ ZINC03891452 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.0611 -6.5349 -8.1996 C 0 0 0 0 0 0 -3.3460 -5.2633 -7.3866 C 0 0 0 0 0 0 -4.8342 -5.1387 -7.0283 C 0 0 0 0 0 0 -2.4661 -5.1851 -6.1465 C 0 0 0 0 0 0 -1.5427 -4.1297 -5.9993 C 0 0 0 0 0 0 -0.7291 -4.0495 -4.8529 C 0 0 0 0 0 0 -0.8279 -5.0198 -3.8316 C 0 0 0 0 0 0 -1.7484 -6.0774 -3.9857 C 0 0 0 0 0 0 -2.5623 -6.1604 -5.1317 C 0 0 0 0 0 0 0.0012 -4.9810 -2.6144 C 0 0 0 0 0 0 0.3470 -3.9313 -1.8355 C 0 0 0 0 0 0 -0.0837 -2.5507 -1.8938 C 0 0 0 0 0 0 -0.8715 -2.0182 -2.6746 O 0 0 0 0 0 0 0.5612 -1.9445 -0.8685 N 0 0 0 0 0 0 1.3453 -2.8144 -0.1572 C 0 0 0 0 0 0 2.3289 -2.6099 1.1709 S 0 0 0 0 0 0 1.1866 -4.0041 -0.7570 N 0 0 0 0 0 0 0.3913 -0.4938 -0.5856 C 0 0 0 0 0 0 -0.2996 -0.1915 0.7648 C 0 0 0 0 0 0 -0.5821 1.3133 0.9054 C 0 0 0 0 0 0 0.7023 2.1411 0.7267 C 0 0 0 0 0 0 1.3822 1.8413 -0.6204 C 0 0 0 0 0 0 1.6802 0.3406 -0.7725 C 0 0 0 0 0 0 -3.6518 -6.5561 -9.1156 H 0 0 0 0 0 0 -2.0098 -6.5863 -8.4851 H 0 0 0 0 0 0 -3.2954 -7.4371 -7.6345 H 0 0 0 0 0 0 -3.0975 -4.4129 -8.0235 H 0 0 0 0 0 0 -5.0277 -4.2096 -6.4910 H 0 0 0 0 0 0 -5.4556 -5.1357 -7.9241 H 0 0 0 0 0 0 -5.1686 -5.9619 -6.3967 H 0 0 0 0 0 0 -1.4522 -3.3718 -6.7638 H 0 0 0 0 0 0 -0.0250 -3.2348 -4.7722 H 0 0 0 0 0 0 -1.8414 -6.8325 -3.2188 H 0 0 0 0 0 0 -3.2643 -6.9757 -5.2271 H 0 0 0 0 0 0 0.4398 -5.9360 -2.3654 H 0 0 0 0 0 0 1.6487 -4.8447 -0.4485 H 0 0 0 0 0 0 -0.2964 -0.0949 -1.3340 H 0 0 0 0 0 0 0.3168 -0.5072 1.6054 H 0 0 0 0 0 0 -1.2356 -0.7463 0.8415 H 0 0 0 0 0 0 -1.3214 1.6195 0.1639 H 0 0 0 0 0 0 -1.0234 1.5179 1.8815 H 0 0 0 0 0 0 0.4714 3.2047 0.7976 H 0 0 0 0 0 0 1.3941 1.9218 1.5416 H 0 0 0 0 0 0 2.3069 2.4133 -0.7053 H 0 0 0 0 0 0 0.7395 2.1735 -1.4370 H 0 0 0 0 0 0 2.4411 0.0645 -0.0439 H 0 0 0 0 0 0 2.1112 0.1529 -1.7567 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 M END > ZINC03891452 > 34.7508 > 7.66978e-05 > 1 > ZINC03891452-832 $$$$ ZINC03891453 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.6389 -6.0921 -8.5315 C 0 0 0 0 0 0 -3.3111 -5.2847 -7.4161 C 0 0 0 0 0 0 -2.4419 -5.1962 -6.1770 C 0 0 0 0 0 0 -1.5252 -4.1366 -6.0281 C 0 0 0 0 0 0 -0.7177 -4.0548 -4.8775 C 0 0 0 0 0 0 -0.8173 -5.0282 -3.8587 C 0 0 0 0 0 0 -1.7316 -6.0908 -4.0194 C 0 0 0 0 0 0 -2.5399 -6.1760 -5.1693 C 0 0 0 0 0 0 0.0064 -4.9884 -2.6378 C 0 0 0 0 0 0 0.3441 -3.9388 -1.8551 C 0 0 0 0 0 0 -0.0926 -2.5601 -1.9121 C 0 0 0 0 0 0 -0.8798 -2.0295 -2.6948 O 0 0 0 0 0 0 0.5455 -1.9532 -0.8829 N 0 0 0 0 0 0 1.3306 -2.8211 -0.1704 C 0 0 0 0 0 0 2.3079 -2.6151 1.1621 S 0 0 0 0 0 0 1.1797 -4.0103 -0.7734 N 0 0 0 0 0 0 0.3678 -0.5039 -0.5975 C 0 0 0 0 0 0 -0.3298 -0.2077 0.7507 C 0 0 0 0 0 0 -0.6197 1.2955 0.8934 C 0 0 0 0 0 0 0.6617 2.1295 0.7217 C 0 0 0 0 0 0 1.3484 1.8357 -0.6234 C 0 0 0 0 0 0 1.6537 0.3367 -0.7775 C 0 0 0 0 0 0 -1.6936 -5.6378 -8.8297 H 0 0 0 0 0 0 -2.4313 -7.1123 -8.2076 H 0 0 0 0 0 0 -3.2769 -6.1450 -9.4138 H 0 0 0 0 0 0 -4.2682 -5.7371 -7.1532 H 0 0 0 0 0 0 -3.5373 -4.2778 -7.7695 H 0 0 0 0 0 0 -1.4366 -3.3814 -6.7956 H 0 0 0 0 0 0 -0.0171 -3.2376 -4.7922 H 0 0 0 0 0 0 -1.8231 -6.8486 -3.2548 H 0 0 0 0 0 0 -3.2359 -6.9957 -5.2746 H 0 0 0 0 0 0 0.4485 -5.9419 -2.3892 H 0 0 0 0 0 0 1.6445 -4.8494 -0.4649 H 0 0 0 0 0 0 -0.3186 -0.1066 -1.3478 H 0 0 0 0 0 0 0.2846 -0.5224 1.5931 H 0 0 0 0 0 0 -1.2635 -0.7669 0.8225 H 0 0 0 0 0 0 -1.3574 1.5999 0.1496 H 0 0 0 0 0 0 -1.0658 1.4960 1.8682 H 0 0 0 0 0 0 0.4257 3.1918 0.7940 H 0 0 0 0 0 0 1.3512 1.9115 1.5388 H 0 0 0 0 0 0 2.2708 2.4120 -0.7033 H 0 0 0 0 0 0 0.7075 2.1667 -1.4418 H 0 0 0 0 0 0 2.4129 0.0624 -0.0464 H 0 0 0 0 0 0 2.0895 0.1531 -1.7603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC03891453 > 36.5076 > 9.3899e-05 > 1 > ZINC03891453-833 $$$$ ZINC03894564 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -8.0897 9.0657 1.9191 C 0 0 0 0 0 0 -7.3406 9.2914 0.5910 C 0 0 0 0 0 0 -6.7406 10.7138 0.6259 C 0 0 0 0 0 0 -8.3427 9.2340 -0.5786 C 0 0 0 0 0 0 -6.2749 8.1956 0.4086 C 0 0 0 0 0 0 -6.6702 6.8389 0.3579 C 0 0 0 0 0 0 -5.7223 5.8121 0.1868 C 0 0 0 0 0 0 -4.3521 6.1122 0.0588 C 0 0 0 0 0 0 -3.9488 7.4623 0.1153 C 0 0 0 0 0 0 -4.8955 8.4909 0.2852 C 0 0 0 0 0 0 -3.3989 5.0013 -0.1108 C 0 0 0 0 0 0 -2.3185 4.8920 -0.9175 C 0 0 0 0 0 0 -1.3812 3.7730 -0.9626 C 0 0 0 0 0 0 -1.3155 2.5761 -0.2255 C 0 0 0 0 0 0 -0.2625 1.6779 -0.5123 C 0 0 0 0 0 0 0.6939 1.9799 -1.5133 C 0 0 0 0 0 0 0.6148 3.1856 -2.2468 C 0 0 0 0 0 0 -0.4422 4.0582 -1.9391 C 0 0 0 0 0 0 -0.7589 5.2937 -2.5027 N 0 0 0 0 0 0 -1.8620 5.8263 -1.9563 C 0 0 0 0 0 0 -2.3509 6.8862 -2.3334 O 0 0 0 0 0 0 -0.1196 -0.0536 0.5150 Br 0 0 0 0 0 0 -7.4009 9.0808 2.7646 H 0 0 0 0 0 0 -8.8380 9.8398 2.0917 H 0 0 0 0 0 0 -8.6099 8.1083 1.9406 H 0 0 0 0 0 0 -6.2179 10.9527 -0.3011 H 0 0 0 0 0 0 -7.5170 11.4684 0.7558 H 0 0 0 0 0 0 -6.0388 10.8348 1.4520 H 0 0 0 0 0 0 -8.8693 8.2810 -0.6232 H 0 0 0 0 0 0 -9.0999 10.0142 -0.4947 H 0 0 0 0 0 0 -7.8358 9.3701 -1.5349 H 0 0 0 0 0 0 -7.7123 6.5720 0.4471 H 0 0 0 0 0 0 -6.0569 4.7858 0.1478 H 0 0 0 0 0 0 -2.9044 7.7230 0.0315 H 0 0 0 0 0 0 -4.5284 9.5044 0.3143 H 0 0 0 0 0 0 -3.5696 4.1858 0.5750 H 0 0 0 0 0 0 -2.0424 2.3435 0.5380 H 0 0 0 0 0 0 1.4896 1.2778 -1.7150 H 0 0 0 0 0 0 1.3399 3.4204 -3.0124 H 0 0 0 0 0 0 -0.2429 5.7214 -3.2544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 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 37 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 M END > ZINC03894564 > 17.5888 > 0.000108934 > 1 > ZINC03894564-834 $$$$ ZINC03899129 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 -5.7182 7.6724 -1.8534 C 0 0 0 0 0 0 -4.3654 7.1089 -1.4711 C 0 0 0 0 0 0 -3.3288 7.9681 -1.0612 C 0 0 0 0 0 0 -2.0719 7.4410 -0.7084 C 0 0 0 0 0 0 -1.8217 6.0488 -0.7585 C 0 0 0 0 0 0 -2.8748 5.1966 -1.1749 C 0 0 0 0 0 0 -4.1329 5.7217 -1.5280 C 0 0 0 0 0 0 -0.4318 5.5124 -0.3649 C 0 0 0 0 0 0 0.6521 6.1284 -1.2893 C 0 0 0 0 0 0 2.0563 5.6414 -0.8785 C 0 0 1 0 0 0 2.7995 6.0890 -1.5393 H 0 0 0 0 0 0 2.3483 6.0615 0.5752 C 0 0 0 0 0 0 1.2997 5.4177 1.5029 C 0 0 1 0 0 0 1.5018 5.7093 2.5342 H 0 0 0 0 0 0 -0.1117 5.8990 1.1049 C 0 0 0 0 0 0 1.3763 3.8827 1.3858 C 0 0 0 0 0 0 1.0772 3.4406 -0.0677 C 0 0 0 0 0 0 2.1262 4.1067 -0.9981 C 0 0 0 0 0 0 -0.3230 3.9635 -0.4781 C 0 0 0 0 0 0 1.1241 1.9309 -0.1761 C 0 0 0 0 0 0 1.9491 1.1597 -0.9635 C 0 0 0 0 0 0 1.6548 -0.5464 -0.7662 S 0 0 0 0 0 0 0.4042 -0.1451 0.3941 C 0 0 0 0 0 0 0.2440 1.1578 0.5921 N 0 0 0 0 0 0 -0.3423 -1.1071 1.0335 N 0 0 0 0 0 0 -5.7443 7.8949 -2.9203 H 0 0 0 0 0 0 -6.5132 6.9602 -1.6305 H 0 0 0 0 0 0 -5.9267 8.5911 -1.3046 H 0 0 0 0 0 0 -3.4913 9.0351 -1.0147 H 0 0 0 0 0 0 -1.2963 8.1239 -0.3963 H 0 0 0 0 0 0 -2.7490 4.1269 -1.2337 H 0 0 0 0 0 0 -4.9191 5.0508 -1.8430 H 0 0 0 0 0 0 0.4507 5.8642 -2.3284 H 0 0 0 0 0 0 0.6292 7.2173 -1.2467 H 0 0 0 0 0 0 2.3228 7.1482 0.6696 H 0 0 0 0 0 0 3.3531 5.7520 0.8663 H 0 0 0 0 0 0 -0.8576 5.4680 1.7746 H 0 0 0 0 0 0 -0.1698 6.9782 1.2462 H 0 0 0 0 0 0 0.6620 3.4277 2.0738 H 0 0 0 0 0 0 2.3604 3.5269 1.6936 H 0 0 0 0 0 0 3.1303 3.7656 -0.7421 H 0 0 0 0 0 0 1.9534 3.8142 -2.0348 H 0 0 0 0 0 0 -0.5361 3.6418 -1.4984 H 0 0 0 0 0 0 -1.0750 3.4973 0.1603 H 0 0 0 0 0 0 2.7151 1.4873 -1.6478 H 0 0 0 0 0 0 -1.1699 -0.8078 1.5248 H 0 0 0 0 0 0 -0.3464 -2.0477 0.6721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 15 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC03899129 > 10_R_18_9_12_11 > 13_S_16_15_12_14 > -0.97645 > 8.86123e-05 > 1 > 10_R_18_9_12_11 > 13_S_16_15_12_14 > 10_R_18_9_12_11 > 13_S_16_15_12_14 > ZINC03899129-835 $$$$ ZINC03904750 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.8813 1.6660 -1.0612 C 0 0 0 0 0 0 -2.5757 1.3016 0.2374 C 0 0 0 0 0 0 -3.9106 0.8475 0.2151 C 0 0 0 0 0 0 -4.5791 0.5111 1.4130 C 0 0 0 0 0 0 -3.8857 0.6352 2.6331 C 0 0 0 0 0 0 -2.5528 1.0869 2.6613 C 0 0 0 0 0 0 -1.8815 1.4243 1.4609 C 0 0 0 0 0 0 -0.5785 1.8721 1.4079 O 0 0 0 0 0 0 0.1376 2.0078 2.6264 C 0 0 0 0 0 0 -5.9593 -0.0030 1.4350 C 0 0 0 0 0 0 -6.5782 -0.7310 0.4832 C 0 0 0 0 0 0 -7.9478 -1.1684 0.5257 C 0 0 0 0 0 0 -8.7819 -0.9477 1.4045 O 0 0 0 0 0 0 -8.1199 -1.8767 -0.6149 N 0 0 0 0 0 0 -6.9751 -1.9356 -1.3687 C 0 0 0 0 0 0 -6.6284 -2.6665 -2.8241 S 0 0 0 0 0 0 -6.0605 -1.2360 -0.6783 N 0 0 0 0 0 0 -9.4246 -2.5032 -0.9554 C 0 0 0 0 0 0 -9.3926 -4.0492 -0.9840 C 0 0 0 0 0 0 -10.8072 -4.6181 -1.1824 C 0 0 0 0 0 0 -11.4684 -4.0405 -2.4458 C 0 0 0 0 0 0 -11.5028 -2.5028 -2.4102 C 0 0 0 0 0 0 -10.0935 -1.9180 -2.2212 C 0 0 0 0 0 0 -0.9945 1.0468 -1.1991 H 0 0 0 0 0 0 -2.5325 1.5261 -1.9239 H 0 0 0 0 0 0 -1.5665 2.7096 -1.0376 H 0 0 0 0 0 0 -4.4241 0.7893 -0.7321 H 0 0 0 0 0 0 -4.3727 0.3761 3.5622 H 0 0 0 0 0 0 -2.0661 1.1630 3.6212 H 0 0 0 0 0 0 -0.3390 2.7299 3.2907 H 0 0 0 0 0 0 1.1432 2.3705 2.4136 H 0 0 0 0 0 0 0.2348 1.0506 3.1405 H 0 0 0 0 0 0 -6.5460 0.2908 2.2961 H 0 0 0 0 0 0 -5.0985 -1.1354 -0.9620 H 0 0 0 0 0 0 -10.1189 -2.2621 -0.1477 H 0 0 0 0 0 0 -8.7563 -4.4178 -1.7875 H 0 0 0 0 0 0 -8.9721 -4.4350 -0.0545 H 0 0 0 0 0 0 -11.4214 -4.3894 -0.3103 H 0 0 0 0 0 0 -10.7631 -5.7057 -1.2503 H 0 0 0 0 0 0 -12.4811 -4.4324 -2.5472 H 0 0 0 0 0 0 -10.9205 -4.3729 -3.3289 H 0 0 0 0 0 0 -12.1514 -2.1695 -1.5988 H 0 0 0 0 0 0 -11.9425 -2.1196 -3.3318 H 0 0 0 0 0 0 -10.1569 -0.8317 -2.1463 H 0 0 0 0 0 0 -9.5081 -2.1327 -3.1143 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 10 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 34 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC03904750 > 31.0599 > 6.49865e-05 > 1 > ZINC03904750-836 $$$$ ZINC03905016 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -6.6206 -2.1489 -0.0145 C 0 0 0 0 0 0 -5.2463 -2.7185 0.1264 C 0 0 0 0 0 0 -4.0471 -2.1963 -0.2656 C 0 0 0 0 0 0 -3.0403 -3.1318 0.0902 C 0 0 0 0 0 0 -3.6327 -4.2056 0.6956 C 0 0 0 0 0 0 -5.0000 -3.9497 0.7264 N 0 0 0 0 0 0 -6.0109 -4.8327 1.2876 C 0 0 0 0 0 0 -3.0500 -5.4620 1.2647 C 0 0 0 0 0 0 -1.5900 -2.9980 -0.1284 C 0 0 0 0 0 0 -0.8067 -1.8965 -0.1240 C 0 0 0 0 0 0 -1.1315 -0.5236 0.2154 C 0 0 0 0 0 0 -2.1905 -0.0391 0.6133 O 0 0 0 0 0 0 0.0272 0.1483 0.0460 N 0 0 0 0 0 0 1.0257 -0.6736 -0.3387 C 0 0 0 0 0 0 2.1938 -0.3769 -0.5754 O 0 0 0 0 0 0 0.5320 -1.9026 -0.4273 N 0 0 0 0 0 0 0.1786 1.5570 0.2502 C 0 0 0 0 0 0 1.2549 2.0625 1.0199 C 0 0 0 0 0 0 1.4040 3.4486 1.2194 C 0 0 0 0 0 0 0.4794 4.3465 0.6534 C 0 0 0 0 0 0 -0.5947 3.8575 -0.1126 C 0 0 0 0 0 0 -0.7445 2.4719 -0.3135 C 0 0 0 0 0 0 -1.7263 4.9577 -0.8085 Cl 0 0 0 0 0 0 -7.2911 -2.8560 -0.5030 H 0 0 0 0 0 0 -7.0372 -1.8929 0.9597 H 0 0 0 0 0 0 -6.6025 -1.2395 -0.6154 H 0 0 0 0 0 0 -3.9210 -1.2455 -0.7625 H 0 0 0 0 0 0 -6.3228 -5.5547 0.5332 H 0 0 0 0 0 0 -5.6152 -5.3654 2.1517 H 0 0 0 0 0 0 -6.8795 -4.2642 1.6180 H 0 0 0 0 0 0 -3.1623 -5.4829 2.3487 H 0 0 0 0 0 0 -3.5427 -6.3423 0.8520 H 0 0 0 0 0 0 -1.9869 -5.5468 1.0437 H 0 0 0 0 0 0 -1.1135 -3.9246 -0.4089 H 0 0 0 0 0 0 1.0482 -2.7215 -0.7021 H 0 0 0 0 0 0 1.9769 1.3903 1.4622 H 0 0 0 0 0 0 2.2299 3.8230 1.8065 H 0 0 0 0 0 0 0.5920 5.4101 0.8048 H 0 0 0 0 0 0 -1.5787 2.1190 -0.9025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 M END > ZINC03905016 > 23.6383 > 0.000110122 > 1 > ZINC03905016-837 $$$$ ZINC03906817 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.8969 3.7706 -5.4811 C 0 0 0 0 0 0 2.7661 2.5157 -5.3864 C 0 0 0 0 0 0 3.3062 2.4534 -4.0762 O 0 0 0 0 0 0 3.9714 1.3075 -3.6964 C 0 0 0 0 0 0 4.3908 0.2982 -4.5983 C 0 0 0 0 0 0 5.0505 -0.8531 -4.1255 C 0 0 0 0 0 0 5.2974 -1.0122 -2.7494 C 0 0 0 0 0 0 4.8940 -0.0091 -1.8473 C 0 0 0 0 0 0 4.2341 1.1495 -2.3197 C 0 0 0 0 0 0 3.8337 2.1494 -1.4564 O 0 0 0 0 0 0 3.8114 1.8798 -0.0784 C 0 0 2 0 0 0 5.1494 1.1989 0.3003 C 0 0 0 0 0 0 5.1042 -0.1777 -0.3518 C 0 0 1 0 0 0 6.0220 -0.7315 -0.1527 H 0 0 0 0 0 0 3.9701 -0.8517 0.2553 N 0 0 0 0 0 0 2.7318 -0.3408 0.2824 C 0 0 0 0 0 0 1.7798 -1.0949 0.4683 O 0 0 0 0 0 0 2.6407 1.0250 0.2544 N 0 0 0 0 0 0 1.3370 1.6152 0.2567 C 0 0 0 0 0 0 0.5204 1.5291 1.4084 C 0 0 0 0 0 0 -0.7579 2.1205 1.4215 C 0 0 0 0 0 0 -1.2304 2.8036 0.2844 C 0 0 0 0 0 0 -0.4261 2.8926 -0.8672 C 0 0 0 0 0 0 0.8515 2.3022 -0.8818 C 0 0 0 0 0 0 -1.0059 3.7261 -2.2621 Cl 0 0 0 0 0 0 3.7164 3.2438 0.6392 C 0 0 0 0 0 0 2.4843 4.6676 -5.2845 H 0 0 0 0 0 0 1.4546 3.8675 -6.4724 H 0 0 0 0 0 0 1.0856 3.7369 -4.7530 H 0 0 0 0 0 0 3.5678 2.5629 -6.1246 H 0 0 0 0 0 0 2.1581 1.6337 -5.5947 H 0 0 0 0 0 0 4.2158 0.3865 -5.6592 H 0 0 0 0 0 0 5.3602 -1.6193 -4.8216 H 0 0 0 0 0 0 5.7891 -1.9046 -2.3904 H 0 0 0 0 0 0 5.9846 1.7958 -0.0705 H 0 0 0 0 0 0 5.2424 1.1299 1.3855 H 0 0 0 0 0 0 4.0160 -1.8514 0.3702 H 0 0 0 0 0 0 0.8708 0.9996 2.2830 H 0 0 0 0 0 0 -1.3774 2.0450 2.3030 H 0 0 0 0 0 0 -2.2114 3.2557 0.2912 H 0 0 0 0 0 0 1.4465 2.3760 -1.7802 H 0 0 0 0 0 0 3.6218 3.0997 1.7157 H 0 0 0 0 0 0 4.6145 3.8289 0.4399 H 0 0 0 0 0 0 2.8630 3.8186 0.2801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03906817 > 11_R_10_18_12_26 > 13_R_15_8_12_14 > 22.5132 > 8.93082e-05 > 1 > 11_R_10_18_12_26 > 13_R_15_8_12_14 > 11_R_10_18_12_26 > 13_R_15_8_12_14 > ZINC03906817-838 $$$$ ZINC03941067 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -2.3594 1.0374 0.8890 C 0 0 0 0 0 0 -1.0284 1.6635 0.6558 C 0 0 0 0 0 0 -0.2671 1.3285 -0.3926 N 0 0 0 0 0 0 0.9165 2.0579 -0.3704 C 0 0 0 0 0 0 1.9664 1.9837 -1.3071 C 0 0 0 0 0 0 3.1203 2.7787 -1.1755 C 0 0 0 0 0 0 3.2577 3.6747 -0.0941 C 0 0 0 0 0 0 2.2119 3.7674 0.8559 C 0 0 0 0 0 0 1.0631 2.9678 0.7141 C 0 0 0 0 0 0 -0.3635 2.8898 1.7432 S 0 0 0 0 0 0 4.4520 4.4469 -0.0431 N 0 0 0 0 0 0 4.8989 5.2874 0.9082 C 0 0 0 0 0 0 4.3327 5.4962 1.9785 O 0 0 0 0 0 0 6.2359 5.9804 0.6158 C 0 0 0 0 0 0 6.1436 7.4345 0.0706 C 0 0 0 0 0 0 5.3807 7.4967 -1.2835 C 0 0 0 0 0 0 5.3580 8.9415 -1.8272 C 0 0 0 0 0 0 6.8019 9.4332 -2.0543 C 0 0 0 0 0 0 7.5631 9.4030 -0.7134 C 0 0 0 0 0 0 7.5860 7.9606 -0.1658 C 0 0 0 0 0 0 6.8634 10.3279 0.3029 C 0 0 0 0 0 0 5.4195 9.8344 0.5247 C 0 0 0 0 0 0 4.6504 9.8637 -0.8125 C 0 0 0 0 0 0 5.4422 8.3923 1.0749 C 0 0 0 0 0 0 -2.2501 -0.0418 0.9965 H 0 0 0 0 0 0 -2.8138 1.4356 1.7962 H 0 0 0 0 0 0 -3.0204 1.2420 0.0469 H 0 0 0 0 0 0 1.8671 1.2987 -2.1341 H 0 0 0 0 0 0 3.9009 2.6889 -1.9171 H 0 0 0 0 0 0 2.2577 4.4397 1.6990 H 0 0 0 0 0 0 5.0594 4.3625 -0.8421 H 0 0 0 0 0 0 6.8032 5.9817 1.5476 H 0 0 0 0 0 0 6.8123 5.3619 -0.0728 H 0 0 0 0 0 0 5.8479 6.8354 -2.0142 H 0 0 0 0 0 0 4.3539 7.1473 -1.1658 H 0 0 0 0 0 0 4.8157 8.9634 -2.7733 H 0 0 0 0 0 0 6.7975 10.4441 -2.4642 H 0 0 0 0 0 0 7.3054 8.8056 -2.7908 H 0 0 0 0 0 0 8.5860 9.7475 -0.8702 H 0 0 0 0 0 0 8.1553 7.9325 0.7647 H 0 0 0 0 0 0 8.1175 7.3133 -0.8647 H 0 0 0 0 0 0 7.4094 10.3361 1.2473 H 0 0 0 0 0 0 6.8607 11.3568 -0.0593 H 0 0 0 0 0 0 4.9207 10.4861 1.2431 H 0 0 0 0 0 0 4.6000 10.8830 -1.1976 H 0 0 0 0 0 0 3.6190 9.5414 -0.6622 H 0 0 0 0 0 0 4.4180 8.0711 1.2688 H 0 0 0 0 0 0 5.9512 8.3691 2.0396 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 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 28 1 0 0 0 6 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 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 M END > ZINC03941067 > 18.5188 > 9.13606e-05 > 1 > ZINC03941067-839 $$$$ ZINC03943021 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 6.0087 10.3440 0.8893 C 0 0 0 0 0 0 4.8902 9.3226 0.9227 C 0 0 0 0 0 0 4.8909 8.2177 0.0562 C 0 0 0 0 0 0 3.8291 7.2999 0.1295 C 0 0 0 0 0 0 2.7888 7.5121 1.0589 C 0 0 0 0 0 0 2.8129 8.5697 1.8966 N 0 0 0 0 0 0 3.8237 9.4537 1.8284 C 0 0 0 0 0 0 1.7766 6.5225 1.0681 N 0 0 0 0 0 0 0.5523 6.5594 1.6187 C 0 0 0 0 0 0 0.0127 7.5541 2.0973 O 0 0 0 0 0 0 -0.1713 5.2662 1.4858 C 0 0 0 0 0 0 0.3323 3.9943 1.5546 C 0 0 0 0 0 0 -0.7009 3.0774 1.3927 N 0 0 0 0 0 0 -1.9042 3.7692 1.2480 C 0 0 0 0 0 0 -1.5922 5.1623 1.3153 C 0 0 0 0 0 0 -2.6679 6.0774 1.2018 C 0 0 0 0 0 0 -3.9928 5.6311 1.0241 C 0 0 0 0 0 0 -4.2722 4.2551 0.9568 C 0 0 0 0 0 0 -3.2281 3.3219 1.0693 C 0 0 0 0 0 0 -5.8930 3.7110 0.7386 Cl 0 0 0 0 0 0 -0.5308 1.6300 1.4045 C 0 0 0 0 0 0 0.4259 1.1763 0.2911 C 0 0 0 0 0 0 -0.0722 1.1461 2.7882 C 0 0 0 0 0 0 6.4382 10.4212 -0.1101 H 0 0 0 0 0 0 5.6409 11.3306 1.1743 H 0 0 0 0 0 0 6.7997 10.0598 1.5838 H 0 0 0 0 0 0 5.6908 8.0722 -0.6552 H 0 0 0 0 0 0 3.8216 6.4513 -0.5377 H 0 0 0 0 0 0 3.7815 10.2830 2.5193 H 0 0 0 0 0 0 1.9945 5.6706 0.5856 H 0 0 0 0 0 0 1.3463 3.6594 1.7171 H 0 0 0 0 0 0 -2.4644 7.1376 1.2603 H 0 0 0 0 0 0 -4.7992 6.3461 0.9423 H 0 0 0 0 0 0 -3.4548 2.2696 1.0211 H 0 0 0 0 0 0 -1.5004 1.1745 1.2032 H 0 0 0 0 0 0 0.4845 0.0883 0.2478 H 0 0 0 0 0 0 1.4372 1.5531 0.4433 H 0 0 0 0 0 0 0.0830 1.5233 -0.6844 H 0 0 0 0 0 0 0.9105 1.5383 3.0506 H 0 0 0 0 0 0 -0.7723 1.4604 3.5634 H 0 0 0 0 0 0 -0.0135 0.0579 2.8231 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 8 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 21 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 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03943021 > -27.2186 > 5.91099e-05 > 1 > ZINC03943021-840 $$$$ ZINC03969609 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.7650 3.3758 1.9997 C 0 0 0 0 0 0 -3.5783 3.1033 0.4934 C 0 0 0 0 0 0 -2.6594 1.8769 0.2420 C 0 0 0 0 0 0 -1.2025 2.2407 0.1871 C 0 0 0 0 0 0 -0.8250 3.5572 0.1717 C 0 0 0 0 0 0 0.9074 3.7523 0.0983 S 0 0 0 0 0 0 1.1420 2.0265 0.0736 C 0 0 0 0 0 0 -0.0614 1.3711 0.1213 C 0 0 0 0 0 0 -0.0425 -0.1140 0.0942 C 0 0 0 0 0 0 -1.1663 -0.7530 0.1304 N 0 0 0 0 0 0 1.2603 -0.6516 0.0267 N 0 0 0 0 0 0 2.4212 0.1772 -0.0115 C 0 0 0 0 0 0 2.4071 1.4819 0.0096 N 0 0 0 0 0 0 4.0020 -0.7544 -0.0959 S 0 0 0 0 0 0 5.2193 0.5905 -0.1333 C 0 0 0 0 0 0 1.3564 -2.0048 -0.0019 C 0 0 0 0 0 0 1.4469 -2.7406 1.2027 C 0 0 0 0 0 0 1.5253 -4.1465 1.1727 C 0 0 0 0 0 0 1.5100 -4.8273 -0.0597 C 0 0 0 0 0 0 1.4153 -4.1025 -1.2632 C 0 0 0 0 0 0 1.3369 -2.6967 -1.2354 C 0 0 0 0 0 0 -1.7601 4.7178 0.2324 C 0 0 0 0 0 0 -3.0559 4.2626 -0.1676 O 0 0 0 0 0 0 -4.9528 2.8802 -0.1557 C 0 0 0 0 0 0 -4.3439 4.2843 2.1671 H 0 0 0 0 0 0 -4.2922 2.5538 2.4845 H 0 0 0 0 0 0 -2.8107 3.4879 2.5142 H 0 0 0 0 0 0 -2.8449 1.1153 0.9996 H 0 0 0 0 0 0 -2.9220 1.4131 -0.7094 H 0 0 0 0 0 0 -1.0017 -1.7504 0.1021 H 0 0 0 0 0 0 5.1390 1.2034 0.7649 H 0 0 0 0 0 0 6.2287 0.1838 -0.1853 H 0 0 0 0 0 0 5.0577 1.2275 -1.0033 H 0 0 0 0 0 0 1.4579 -2.2249 2.1527 H 0 0 0 0 0 0 1.5981 -4.7028 2.0963 H 0 0 0 0 0 0 1.5716 -5.9063 -0.0820 H 0 0 0 0 0 0 1.4037 -4.6251 -2.2091 H 0 0 0 0 0 0 1.2630 -2.1470 -2.1634 H 0 0 0 0 0 0 -1.7852 5.1439 1.2353 H 0 0 0 0 0 0 -1.4358 5.5073 -0.4456 H 0 0 0 0 0 0 -4.8612 2.7380 -1.2330 H 0 0 0 0 0 0 -5.4488 2.0001 0.2545 H 0 0 0 0 0 0 -5.6075 3.7373 0.0036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 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 10 30 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03969609 > 35.1973 > 3.74097e-05 > 1 > ZINC03969609-841 $$$$ ZINC03969823 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.9113 2.8224 2.8705 C 0 0 0 0 0 0 2.5802 2.0218 1.7334 C 0 0 0 0 0 0 2.0064 2.2351 0.3034 C 0 0 1 0 0 0 0.5040 1.9040 0.2039 C 0 0 0 0 0 0 -0.1756 0.8008 0.2717 N 0 0 0 0 0 0 0.4603 -0.4325 0.4381 C 0 0 0 0 0 0 0.7880 -1.2125 -0.7029 C 0 0 0 0 0 0 1.4397 -2.4530 -0.5476 C 0 0 0 0 0 0 1.7316 -2.9459 0.7351 C 0 0 0 0 0 0 1.3369 -2.2174 1.8697 C 0 0 0 0 0 0 0.6807 -0.9776 1.7324 C 0 0 0 0 0 0 0.1983 -0.2904 3.0006 C 0 0 0 0 0 0 0.4134 -0.7553 -2.1040 C 0 0 0 0 0 0 -0.0998 3.1190 0.0066 N 0 0 0 0 0 0 0.7314 4.1602 -0.1512 C 0 0 0 0 0 0 0.2154 5.7166 -0.4397 S 0 0 0 0 0 0 1.9942 3.6674 -0.0426 N 0 0 0 0 0 0 3.1767 4.3963 -0.3697 C 0 0 0 0 0 0 3.4619 4.7010 -1.7195 C 0 0 0 0 0 0 4.6355 5.4016 -2.0562 C 0 0 0 0 0 0 5.5335 5.7993 -1.0479 C 0 0 0 0 0 0 5.2589 5.4969 0.3012 C 0 0 0 0 0 0 4.0817 4.7973 0.6373 C 0 0 0 0 0 0 6.2191 5.9315 1.3891 C 0 0 0 0 0 0 2.8702 1.4677 -0.7248 C 0 0 0 0 0 0 0.8566 2.5721 2.9786 H 0 0 0 0 0 0 2.3945 2.6078 3.8238 H 0 0 0 0 0 0 1.9749 3.8981 2.7098 H 0 0 0 0 0 0 2.5492 0.9616 1.9773 H 0 0 0 0 0 0 3.6437 2.2596 1.7296 H 0 0 0 0 0 0 1.7051 -3.0428 -1.4127 H 0 0 0 0 0 0 2.2262 -3.8996 0.8490 H 0 0 0 0 0 0 1.5230 -2.6257 2.8524 H 0 0 0 0 0 0 -0.3277 -1.0077 3.6307 H 0 0 0 0 0 0 1.0416 0.0968 3.5709 H 0 0 0 0 0 0 -0.4933 0.5274 2.8036 H 0 0 0 0 0 0 0.7793 0.2480 -2.3103 H 0 0 0 0 0 0 0.8200 -1.4214 -2.8648 H 0 0 0 0 0 0 -0.6717 -0.7467 -2.2092 H 0 0 0 0 0 0 -1.0969 3.2296 -0.0655 H 0 0 0 0 0 0 2.7791 4.4006 -2.5007 H 0 0 0 0 0 0 4.8451 5.6365 -3.0895 H 0 0 0 0 0 0 6.4301 6.3405 -1.3150 H 0 0 0 0 0 0 3.8743 4.5807 1.6733 H 0 0 0 0 0 0 5.9199 6.9009 1.7882 H 0 0 0 0 0 0 6.2307 5.2111 2.2076 H 0 0 0 0 0 0 7.2352 6.0175 1.0030 H 0 0 0 0 0 0 2.5109 1.6114 -1.7434 H 0 0 0 0 0 0 3.9082 1.8004 -0.7014 H 0 0 0 0 0 0 2.8948 0.3992 -0.5192 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 17 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 M END > ZINC03969823 > 3_S_17_4_2_25 > 36.2371 > 0.000118759 > 1 > 3_S_17_4_2_25 > 3_S_17_4_2_25 > ZINC03969823-842 $$$$ ZINC03969824 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.3536 2.3106 0.9960 C 0 0 0 0 0 0 -0.8032 1.4456 -0.1555 C 0 0 0 0 0 0 -0.2417 0.0371 0.2097 C 0 0 2 0 0 0 0.4768 -0.6257 -0.9874 C 0 0 0 0 0 0 1.5291 -0.3241 -1.6839 N 0 0 0 0 0 0 2.2834 0.8229 -1.4246 C 0 0 0 0 0 0 2.0485 1.9999 -2.1834 C 0 0 0 0 0 0 2.8052 3.1632 -1.9357 C 0 0 0 0 0 0 3.8243 3.1542 -0.9686 C 0 0 0 0 0 0 4.1138 1.9704 -0.2693 C 0 0 0 0 0 0 3.3681 0.7979 -0.5058 C 0 0 0 0 0 0 3.7884 -0.4661 0.2301 C 0 0 0 0 0 0 1.0080 2.0246 -3.2928 C 0 0 0 0 0 0 -0.2484 -1.7557 -1.2512 N 0 0 0 0 0 0 -1.2988 -1.9715 -0.4497 C 0 0 0 0 0 0 -2.2935 -3.3009 -0.5837 S 0 0 0 0 0 0 -1.3421 -0.9293 0.4229 N 0 0 0 0 0 0 -2.3416 -0.7925 1.4290 C 0 0 0 0 0 0 -3.6365 -0.3492 1.0791 C 0 0 0 0 0 0 -4.6290 -0.2139 2.0683 C 0 0 0 0 0 0 -4.3357 -0.5256 3.4096 C 0 0 0 0 0 0 -3.0490 -0.9794 3.7648 C 0 0 0 0 0 0 -2.0562 -1.1171 2.7731 C 0 0 0 0 0 0 -2.7369 -1.3319 5.2044 C 0 0 0 0 0 0 0.6744 0.0963 1.4538 C 0 0 0 0 0 0 -1.7364 3.2545 0.6080 H 0 0 0 0 0 0 -2.1674 1.8393 1.5405 H 0 0 0 0 0 0 -0.5742 2.5592 1.7160 H 0 0 0 0 0 0 -0.0128 2.0430 -0.6000 H 0 0 0 0 0 0 -1.5672 1.3461 -0.9278 H 0 0 0 0 0 0 2.6193 4.0662 -2.4984 H 0 0 0 0 0 0 4.4054 4.0465 -0.7864 H 0 0 0 0 0 0 4.9269 1.9605 0.4419 H 0 0 0 0 0 0 4.8523 -0.6452 0.0744 H 0 0 0 0 0 0 3.6213 -0.3545 1.3010 H 0 0 0 0 0 0 3.2598 -1.3566 -0.1065 H 0 0 0 0 0 0 0.0216 1.7529 -2.9207 H 0 0 0 0 0 0 0.9330 3.0114 -3.7495 H 0 0 0 0 0 0 1.2833 1.3142 -4.0726 H 0 0 0 0 0 0 -0.0094 -2.4001 -1.9857 H 0 0 0 0 0 0 -3.8699 -0.1112 0.0517 H 0 0 0 0 0 0 -5.6177 0.1256 1.7964 H 0 0 0 0 0 0 -5.1053 -0.4231 4.1613 H 0 0 0 0 0 0 -1.0770 -1.4835 3.0431 H 0 0 0 0 0 0 -2.9111 -2.3942 5.3767 H 0 0 0 0 0 0 -1.6958 -1.1109 5.4417 H 0 0 0 0 0 0 -3.3656 -0.7646 5.8913 H 0 0 0 0 0 0 0.1339 0.3967 2.3495 H 0 0 0 0 0 0 1.1395 -0.8680 1.6607 H 0 0 0 0 0 0 1.4638 0.8343 1.3267 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 17 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 M END > ZINC03969824 > 3_R_17_4_2_25 > 37.5125 > 6.08706e-05 > 1 > 3_R_17_4_2_25 > 3_R_17_4_2_25 > ZINC03969824-843 $$$$ ZINC03976719 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 5.4299 0.8728 2.1176 C 0 0 0 0 0 0 4.2613 1.3165 2.9727 C 0 0 0 0 0 0 3.8983 2.6756 3.0232 C 0 0 0 0 0 0 2.8154 3.0966 3.8216 C 0 0 0 0 0 0 2.0750 2.1453 4.5682 C 0 0 0 0 0 0 2.4616 0.7814 4.5394 C 0 0 0 0 0 0 3.5467 0.3746 3.7367 C 0 0 0 0 0 0 1.7209 -0.2579 5.3634 C 0 0 0 0 0 0 0.9870 2.5516 5.3424 N 0 0 0 0 0 0 -0.1947 2.5815 4.8564 C 0 0 0 0 0 0 -0.7105 2.2422 3.5078 C 0 0 0 0 0 0 -0.0821 1.7813 2.3311 C 0 0 0 0 0 0 -0.8714 1.5450 1.1798 C 0 0 0 0 0 0 -2.2719 1.7694 1.2135 C 0 0 0 0 0 0 -2.8939 2.2304 2.3938 C 0 0 0 0 0 0 -2.0837 2.4557 3.5197 C 0 0 0 0 0 0 -2.4730 2.9070 4.7832 N 0 0 0 0 0 0 -1.4332 3.0079 5.6212 C 0 0 0 0 0 0 -1.4833 3.3787 6.7924 O 0 0 0 0 0 0 -3.4044 1.4341 -0.4262 Br 0 0 0 0 0 0 -0.2114 1.0497 -0.0924 C 0 0 0 0 0 0 2.4591 4.5727 3.8657 C 0 0 0 0 0 0 6.3531 0.9112 2.6962 H 0 0 0 0 0 0 5.2882 -0.1486 1.7633 H 0 0 0 0 0 0 5.5429 1.5185 1.2463 H 0 0 0 0 0 0 4.4589 3.4005 2.4511 H 0 0 0 0 0 0 3.8375 -0.6655 3.7118 H 0 0 0 0 0 0 0.7224 -0.4201 4.9585 H 0 0 0 0 0 0 2.2465 -1.2126 5.3700 H 0 0 0 0 0 0 1.6241 0.0768 6.3969 H 0 0 0 0 0 0 0.9829 1.6087 2.2992 H 0 0 0 0 0 0 -3.9601 2.4010 2.4185 H 0 0 0 0 0 0 -3.4218 3.1307 5.0371 H 0 0 0 0 0 0 -0.6308 0.0872 -0.3871 H 0 0 0 0 0 0 0.8643 0.9250 0.0358 H 0 0 0 0 0 0 -0.3754 1.7580 -0.9051 H 0 0 0 0 0 0 2.3625 4.9084 4.8988 H 0 0 0 0 0 0 3.2240 5.1837 3.3868 H 0 0 0 0 0 0 1.5123 4.7486 3.3558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 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 31 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03976719 > 29.7136 > 0.000145936 > 1 > ZINC03976719-844 $$$$ ZINC03976720 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 8.6926 -0.8208 -0.0948 C 0 0 0 0 0 0 7.2071 -0.5275 -0.0764 C 0 0 0 0 0 0 6.5271 -0.3971 1.1490 C 0 0 0 0 0 0 5.1445 -0.1223 1.1738 C 0 0 0 0 0 0 4.4322 0.0373 -0.0420 C 0 0 0 0 0 0 5.1150 -0.1183 -1.2751 C 0 0 0 0 0 0 6.4978 -0.3930 -1.2846 C 0 0 0 0 0 0 4.3804 0.0100 -2.5982 C 0 0 0 0 0 0 3.0586 0.3003 -0.0250 N 0 0 0 0 0 0 2.6255 1.5022 -0.0179 C 0 0 0 0 0 0 1.2076 1.8689 -0.0002 C 0 0 0 0 0 0 0.0536 1.0646 0.0124 C 0 0 0 0 0 0 -1.2113 1.7022 0.0286 C 0 0 0 0 0 0 -1.2982 3.1205 0.0320 C 0 0 0 0 0 0 -0.1284 3.9134 0.0192 C 0 0 0 0 0 0 1.1113 3.2517 0.0032 C 0 0 0 0 0 0 2.3977 3.7993 -0.0114 N 0 0 0 0 0 0 3.3472 2.8518 -0.0244 C 0 0 0 0 0 0 4.5585 3.0574 -0.0386 O 0 0 0 0 0 0 -3.1000 4.0352 0.0551 Br 0 0 0 0 0 0 -2.4749 0.8641 0.0425 C 0 0 0 0 0 0 4.4419 0.0016 2.5145 C 0 0 0 0 0 0 8.8626 -1.8975 -0.1015 H 0 0 0 0 0 0 9.1624 -0.3916 -0.9801 H 0 0 0 0 0 0 9.1830 -0.3993 0.7830 H 0 0 0 0 0 0 7.0703 -0.5088 2.0757 H 0 0 0 0 0 0 7.0185 -0.5017 -2.2244 H 0 0 0 0 0 0 4.0897 1.0468 -2.7659 H 0 0 0 0 0 0 5.0038 -0.3082 -3.4335 H 0 0 0 0 0 0 3.4820 -0.6075 -2.5966 H 0 0 0 0 0 0 0.1467 -0.0125 0.0095 H 0 0 0 0 0 0 -0.1972 4.9912 0.0218 H 0 0 0 0 0 0 2.5924 4.7877 -0.0121 H 0 0 0 0 0 0 -3.0644 1.0818 0.9337 H 0 0 0 0 0 0 -3.0855 1.0846 -0.8337 H 0 0 0 0 0 0 -2.2494 -0.2025 0.0381 H 0 0 0 0 0 0 3.5437 -0.6160 2.5325 H 0 0 0 0 0 0 5.0853 -0.3193 3.3336 H 0 0 0 0 0 0 4.1553 1.0378 2.6926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 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 31 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03976720 > 30.8491 > 8.93855e-05 > 1 > ZINC03976720-845 $$$$ ZINC03983250 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.0982 5.2361 3.3691 C 0 0 0 0 0 0 -4.8073 4.6457 2.8412 C 0 0 0 0 0 0 -4.6153 4.4908 1.4547 C 0 0 0 0 0 0 -3.4148 3.9445 0.9660 C 0 0 0 0 0 0 -2.3938 3.5442 1.8588 C 0 0 0 0 0 0 -2.5826 3.7087 3.2567 C 0 0 0 0 0 0 -3.7905 4.2576 3.7361 C 0 0 0 0 0 0 -1.5056 3.3091 4.2505 C 0 0 0 0 0 0 -1.1795 2.9935 1.3272 N 0 0 0 0 0 0 -0.1786 3.8858 1.0455 C 0 0 0 0 0 0 -0.3021 5.0763 1.3457 O 0 0 0 0 0 0 1.0463 3.3631 0.4089 C 0 0 0 0 0 0 2.0683 4.1420 -0.0319 C 0 0 0 0 0 0 2.2341 5.5593 -0.1513 C 0 0 0 0 0 0 3.2824 6.3055 0.3185 C 0 0 0 0 0 0 3.1652 7.6894 -0.0047 C 0 0 0 0 0 0 2.0396 7.9800 -0.7330 C 0 0 0 0 0 0 1.0985 6.5439 -1.0414 S 0 0 0 0 0 0 1.5933 9.3092 -1.2404 C 0 0 0 0 0 0 1.1567 1.9096 0.2806 C 0 0 0 0 0 0 2.1484 1.3189 -0.1469 O 0 0 0 0 0 0 0.0895 1.1922 0.6347 N 0 0 0 0 0 0 -1.0897 1.6339 1.1222 C 0 0 0 0 0 0 -2.2577 0.4752 1.4190 S 0 0 0 0 0 0 -5.9938 6.3138 3.4961 H 0 0 0 0 0 0 -6.9237 5.0487 2.6819 H 0 0 0 0 0 0 -6.3587 4.7991 4.3335 H 0 0 0 0 0 0 -5.3862 4.7903 0.7599 H 0 0 0 0 0 0 -3.2825 3.8320 -0.0998 H 0 0 0 0 0 0 -3.9398 4.3852 4.7984 H 0 0 0 0 0 0 -0.5964 3.8846 4.0762 H 0 0 0 0 0 0 -1.8241 3.4916 5.2768 H 0 0 0 0 0 0 -1.2734 2.2484 4.1574 H 0 0 0 0 0 0 2.9122 3.6220 -0.4641 H 0 0 0 0 0 0 4.1171 5.9148 0.8817 H 0 0 0 0 0 0 3.9043 8.4143 0.3040 H 0 0 0 0 0 0 1.5432 9.3100 -2.3293 H 0 0 0 0 0 0 0.6026 9.5545 -0.8570 H 0 0 0 0 0 0 2.2777 10.1002 -0.9334 H 0 0 0 0 0 0 0.1683 0.1948 0.5107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC03983250 > -1.18785 > 0.000246329 > 1 > ZINC03983250-846 $$$$ ZINC03986511 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.1257 0.2357 -6.3706 C 0 0 0 0 0 0 -0.0930 0.0917 -4.8732 C 0 0 0 0 0 0 0.7940 0.7479 -4.0000 C 0 0 0 0 0 0 0.6148 0.6851 -2.6055 C 0 0 0 0 0 0 -0.4674 -0.0508 -2.0657 C 0 0 0 0 0 0 -1.3620 -0.7322 -2.9350 C 0 0 0 0 0 0 -1.1647 -0.6682 -4.3394 C 0 0 0 0 0 0 -2.1037 -1.3079 -5.1901 N 0 0 0 0 0 0 -1.8715 -2.3751 -5.9713 C 0 0 0 0 0 0 -0.7511 -2.8367 -6.1804 O 0 0 0 0 0 0 -3.0441 -2.9595 -6.6586 C 0 0 0 0 0 0 -3.0986 -3.8068 -7.7352 C 0 0 0 0 0 0 -4.4294 -4.1719 -8.0988 C 0 0 0 0 0 0 -5.3775 -3.6054 -7.2865 C 0 0 0 0 0 0 -4.6507 -2.6134 -6.0501 S 0 0 0 0 0 0 -2.5291 -1.5485 -2.3803 C 0 0 0 0 0 0 -0.6371 -0.0872 -0.7272 N 0 0 0 0 0 0 0.0341 -1.0251 0.1595 C 0 0 0 0 0 0 -0.3833 -0.6255 1.5745 C 0 0 0 0 0 0 -1.7534 0.0149 1.3710 C 0 0 0 0 0 0 -1.6321 0.6841 0.0017 C 0 0 0 0 0 0 1.5895 1.4291 -1.7068 C 0 0 0 0 0 0 0.6291 -0.6480 -6.7630 H 0 0 0 0 0 0 -0.8200 0.3586 -6.8978 H 0 0 0 0 0 0 0.7441 1.1038 -6.5979 H 0 0 0 0 0 0 1.6171 1.3167 -4.4063 H 0 0 0 0 0 0 -3.0711 -1.0677 -5.0511 H 0 0 0 0 0 0 -2.2271 -4.1688 -8.2623 H 0 0 0 0 0 0 -4.6376 -4.8314 -8.9296 H 0 0 0 0 0 0 -6.4521 -3.7141 -7.3328 H 0 0 0 0 0 0 -3.4611 -0.9990 -2.5055 H 0 0 0 0 0 0 -2.6145 -2.5038 -2.8977 H 0 0 0 0 0 0 -2.4185 -1.7849 -1.3235 H 0 0 0 0 0 0 -0.3031 -2.0363 -0.0724 H 0 0 0 0 0 0 1.1170 -0.9997 0.0343 H 0 0 0 0 0 0 -0.4005 -1.4687 2.2655 H 0 0 0 0 0 0 0.3141 0.1168 1.9649 H 0 0 0 0 0 0 -2.0227 0.7146 2.1625 H 0 0 0 0 0 0 -2.5184 -0.7615 1.3319 H 0 0 0 0 0 0 -1.2741 1.7094 0.1038 H 0 0 0 0 0 0 -2.5886 0.7150 -0.5215 H 0 0 0 0 0 0 2.2151 0.7209 -1.1646 H 0 0 0 0 0 0 2.2407 2.0883 -2.2801 H 0 0 0 0 0 0 1.0520 2.0390 -0.9807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 16 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 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC03986511 > 25.2908 > 4.33859e-05 > 1 > ZINC03986511-847 $$$$ ZINC03996118 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.5901 4.4104 -0.4101 C 0 0 0 0 0 0 3.6958 3.4812 -0.0236 C 0 0 0 0 0 0 2.4589 3.9960 0.3837 N 0 0 0 0 0 0 1.3804 3.3497 0.1716 C 0 0 0 0 0 0 1.4060 1.9816 -0.5288 C 0 0 1 0 0 0 2.6364 1.1515 -0.0590 C 0 0 1 0 0 0 2.7752 0.3696 -0.8073 H 0 0 0 0 0 0 3.9032 2.0177 -0.0885 C 0 0 0 0 0 0 5.1228 1.4169 -0.1332 C 0 0 0 0 0 0 5.2285 0.0775 -0.1882 O 0 0 0 0 0 0 6.2877 2.1460 -0.0683 O 0 0 0 0 0 0 7.5213 1.4410 -0.1306 C 0 0 0 0 0 0 2.4401 0.4471 1.2924 C 0 0 0 0 0 0 2.0269 -0.9032 1.3319 C 0 0 0 0 0 0 1.8451 -1.5600 2.5644 C 0 0 0 0 0 0 2.0833 -0.8734 3.7702 C 0 0 0 0 0 0 2.5054 0.4681 3.7424 C 0 0 0 0 0 0 2.6854 1.1243 2.5104 C 0 0 0 0 0 0 2.7343 1.1283 4.9016 F 0 0 0 0 0 0 0.0728 1.2086 -0.5608 C 0 0 0 0 0 0 0.0284 0.0311 -0.9167 O 0 0 0 0 0 0 -1.2286 1.9571 -0.2728 C 0 0 0 0 0 0 -1.1050 2.9883 0.8665 C 0 0 0 0 0 0 0.0397 3.9779 0.5440 C 0 0 0 0 0 0 -0.8837 2.2978 2.2321 C 0 0 0 0 0 0 -2.4279 3.7755 0.9539 C 0 0 0 0 0 0 1.5906 2.2140 -1.5773 H 0 0 0 0 0 0 4.3461 5.4613 -0.3532 H 0 0 0 0 0 0 5.5638 4.1713 -0.8039 H 0 0 0 0 0 0 6.1336 -0.1461 -0.0510 H 0 0 0 0 0 0 7.6136 0.8765 -1.0597 H 0 0 0 0 0 0 8.3438 2.1555 -0.0968 H 0 0 0 0 0 0 7.6384 0.7650 0.7177 H 0 0 0 0 0 0 1.8392 -1.4401 0.4122 H 0 0 0 0 0 0 1.5226 -2.5906 2.5834 H 0 0 0 0 0 0 1.9455 -1.3716 4.7181 H 0 0 0 0 0 0 3.0094 2.1550 2.5131 H 0 0 0 0 0 0 -1.5360 2.4486 -1.1959 H 0 0 0 0 0 0 -2.0027 1.2258 -0.0378 H 0 0 0 0 0 0 0.1921 4.6513 1.3894 H 0 0 0 0 0 0 -0.2519 4.6177 -0.2900 H 0 0 0 0 0 0 -0.8085 3.0267 3.0402 H 0 0 0 0 0 0 -1.7085 1.6271 2.4765 H 0 0 0 0 0 0 0.0254 1.7006 2.2580 H 0 0 0 0 0 0 -2.6561 4.2877 0.0182 H 0 0 0 0 0 0 -3.2698 3.1185 1.1769 H 0 0 0 0 0 0 -2.3903 4.5332 1.7380 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 2 2 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 24 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03996118 > 6_R_8_13_5_7 > 50.3626 > 4.76085e-05 > 1 > 5_R_20_4_6_27 > 6_R_8_13_5_7 > 5_R_20_4_6_27 > 6_R_8_13_5_7 > ZINC03996118-848 $$$$ ZINC03996118 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.7996 4.4340 0.0358 C 0 0 0 0 0 0 3.6357 3.4593 0.0518 C 0 0 0 0 0 0 2.4737 3.9745 0.1980 N 0 0 0 0 0 0 1.3104 3.2087 0.1800 C 0 0 0 0 0 0 1.3657 1.8333 -0.4717 C 0 0 1 0 0 0 2.6293 1.0809 0.0040 C 0 0 1 0 0 0 2.7629 0.2752 -0.7190 H 0 0 0 0 0 0 3.8828 1.9705 -0.0820 C 0 0 0 0 0 0 5.1052 1.4117 -0.2972 C 0 0 0 0 0 0 5.2341 0.0778 -0.4127 O 0 0 0 0 0 0 6.2500 2.1695 -0.3948 O 0 0 0 0 0 0 7.4815 1.4957 -0.6269 C 0 0 0 0 0 0 2.4786 0.4216 1.3814 C 0 0 0 0 0 0 2.3249 -0.9792 1.4780 C 0 0 0 0 0 0 2.1796 -1.5974 2.7352 C 0 0 0 0 0 0 2.1901 -0.8189 3.9083 C 0 0 0 0 0 0 2.3448 0.5765 3.8228 C 0 0 0 0 0 0 2.4895 1.1936 2.5663 C 0 0 0 0 0 0 2.3530 1.3264 4.9497 F 0 0 0 0 0 0 0.0404 1.0551 -0.3813 C 0 0 0 0 0 0 -0.0185 -0.1644 -0.5369 O 0 0 0 0 0 0 -1.2313 1.8903 -0.2330 C 0 0 0 0 0 0 -1.1294 2.9867 0.8583 C 0 0 0 0 0 0 0.2121 3.7060 0.7807 C 0 0 0 0 0 0 -1.2760 2.3684 2.2629 C 0 0 0 0 0 0 -2.2629 4.0051 0.6380 C 0 0 0 0 0 0 1.4966 2.0341 -1.5350 H 0 0 0 0 0 0 5.5065 4.1976 0.8308 H 0 0 0 0 0 0 5.3095 4.4044 -0.9268 H 0 0 0 0 0 0 6.1534 -0.1241 -0.4650 H 0 0 0 0 0 0 7.4659 0.9454 -1.5689 H 0 0 0 0 0 0 8.2850 2.2298 -0.6888 H 0 0 0 0 0 0 7.7235 0.8123 0.1884 H 0 0 0 0 0 0 2.3031 -1.5852 0.5829 H 0 0 0 0 0 0 2.0548 -2.6685 2.7978 H 0 0 0 0 0 0 2.0767 -1.2870 4.8746 H 0 0 0 0 0 0 2.6011 2.2664 2.5261 H 0 0 0 0 0 0 -1.4197 2.3493 -1.2034 H 0 0 0 0 0 0 -2.0736 1.2270 -0.0351 H 0 0 0 0 0 0 4.4548 5.4564 0.1957 H 0 0 0 0 0 0 0.2614 4.6828 1.2428 H 0 0 0 0 0 0 -1.2239 3.1298 3.0423 H 0 0 0 0 0 0 -2.2300 1.8516 2.3740 H 0 0 0 0 0 0 -0.4883 1.6423 2.4694 H 0 0 0 0 0 0 -2.1784 4.4924 -0.3344 H 0 0 0 0 0 0 -3.2419 3.5258 0.6805 H 0 0 0 0 0 0 -2.2510 4.7887 1.3969 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 40 1 0 0 0 1 2 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 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03996118 > 6_R_8_13_5_7 > 40.7831 > 6.42131e-05 > 1 > 5_R_20_4_6_27 > 6_R_8_13_5_7 > 5_R_20_4_6_27 > 6_R_8_13_5_7 > ZINC03996118-849 $$$$ ZINC03996118 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.7803 4.4048 0.3795 C 0 0 0 0 0 0 3.5999 3.4544 0.2921 C 0 0 0 0 0 0 2.4386 3.9745 0.3957 N 0 0 0 0 0 0 1.2583 3.2466 0.2310 C 0 0 0 0 0 0 1.2711 1.8979 0.1260 C 0 0 0 0 0 0 2.5621 1.0907 0.2223 C 0 0 1 0 0 0 2.5679 0.4244 -0.6419 H 0 0 0 0 0 0 3.8190 1.9738 0.1078 C 0 0 0 0 0 0 5.0171 1.4181 -0.2202 C 0 0 0 0 0 0 5.1227 0.0913 -0.4141 O 0 0 0 0 0 0 6.1559 2.1749 -0.3787 O 0 0 0 0 0 0 7.3629 1.5045 -0.7223 C 0 0 0 0 0 0 2.5932 0.2460 1.4966 C 0 0 0 0 0 0 2.5747 -1.1634 1.4173 C 0 0 0 0 0 0 2.5965 -1.9414 2.5913 C 0 0 0 0 0 0 2.6366 -1.3141 3.8517 C 0 0 0 0 0 0 2.6520 0.0904 3.9380 C 0 0 0 0 0 0 2.6292 0.8679 2.7651 C 0 0 0 0 0 0 2.6882 0.6937 5.1491 F 0 0 0 0 0 0 0.0085 1.1526 -0.1212 C 0 0 0 0 0 0 -0.0350 -0.0610 -0.3245 O 0 0 0 0 0 0 -1.3041 1.9415 -0.1890 C 0 0 0 0 0 0 -1.2745 3.2664 0.6075 C 0 0 0 0 0 0 -0.0223 4.0706 0.1891 C 0 0 0 0 0 0 -1.2613 3.0009 2.1308 C 0 0 0 0 0 0 -2.5379 4.0813 0.2724 C 0 0 0 0 0 0 4.4552 5.4012 0.6813 H 0 0 0 0 0 0 5.4993 4.0555 1.1203 H 0 0 0 0 0 0 5.2702 4.4943 -0.5896 H 0 0 0 0 0 0 6.0310 -0.1114 -0.5640 H 0 0 0 0 0 0 7.2778 0.9934 -1.6825 H 0 0 0 0 0 0 8.1662 2.2361 -0.8100 H 0 0 0 0 0 0 7.6547 0.7869 0.0460 H 0 0 0 0 0 0 2.5348 -1.6513 0.4534 H 0 0 0 0 0 0 2.5777 -3.0192 2.5241 H 0 0 0 0 0 0 2.6515 -1.9057 4.7547 H 0 0 0 0 0 0 2.6364 1.9450 2.8469 H 0 0 0 0 0 0 -1.5035 2.1429 -1.2415 H 0 0 0 0 0 0 -2.1142 1.3033 0.1643 H 0 0 0 0 0 0 0.0911 4.9533 0.8211 H 0 0 0 0 0 0 -0.1341 4.4399 -0.8315 H 0 0 0 0 0 0 -1.2692 3.9343 2.6952 H 0 0 0 0 0 0 -2.1353 2.4269 2.4411 H 0 0 0 0 0 0 -0.3803 2.4440 2.4520 H 0 0 0 0 0 0 -2.6037 4.3000 -0.7942 H 0 0 0 0 0 0 -3.4448 3.5430 0.5509 H 0 0 0 0 0 0 -2.5482 5.0354 0.8012 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 2 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 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03996118 > 6_R_5_8_13_7 > 40.8425 > 5.9531e-05 > 1 > 6_R_5_8_13_7 > 6_R_5_8_13_7 > ZINC03996118-850 $$$$ ZINC03996121 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.5353 2.8178 2.2836 C 0 0 0 0 0 0 -4.0620 2.1904 1.1926 C 0 0 0 0 0 0 -4.6999 2.4830 -0.0158 N 0 0 0 0 0 0 -4.1752 2.1815 -1.1388 C 0 0 0 0 0 0 -2.7979 1.5277 -1.3255 C 0 0 1 0 0 0 -1.9805 1.3969 -0.0042 C 0 0 2 0 0 0 -1.4150 0.4682 -0.0608 H 0 0 0 0 0 0 -2.8974 1.2964 1.2116 C 0 0 0 0 0 0 -2.6535 0.3927 2.1949 C 0 0 0 0 0 0 -3.4772 0.2179 3.2427 O 0 0 0 0 0 0 -1.5340 -0.4048 2.1133 O 0 0 0 0 0 0 -1.3036 -1.3383 3.1604 C 0 0 0 0 0 0 -0.9204 2.4909 0.1232 C 0 0 0 0 0 0 -1.2886 3.8502 0.2457 C 0 0 0 0 0 0 -0.3014 4.8485 0.3582 C 0 0 0 0 0 0 1.0617 4.4958 0.3484 C 0 0 0 0 0 0 1.4368 3.1452 0.2277 C 0 0 0 0 0 0 0.4502 2.1475 0.1151 C 0 0 0 0 0 0 2.7471 2.8058 0.2182 F 0 0 0 0 0 0 -3.0397 0.2032 -2.0744 C 0 0 0 0 0 0 -2.6040 -0.8835 -1.6949 O 0 0 0 0 0 0 -3.8162 0.3173 -3.3919 C 0 0 0 0 0 0 -5.1493 1.1003 -3.2405 C 0 0 0 0 0 0 -4.9212 2.4180 -2.4457 C 0 0 0 0 0 0 -6.2102 0.2223 -2.5354 C 0 0 0 0 0 0 -5.6793 1.4482 -4.6450 C 0 0 0 0 0 0 -2.2231 2.1432 -2.0170 H 0 0 0 0 0 0 -5.3828 3.4842 2.2203 H 0 0 0 0 0 0 -4.0845 2.6846 3.2555 H 0 0 0 0 0 0 -3.1527 -0.5104 3.7448 H 0 0 0 0 0 0 -1.1914 -0.8390 4.1240 H 0 0 0 0 0 0 -2.1070 -2.0737 3.2239 H 0 0 0 0 0 0 -0.3784 -1.8790 2.9605 H 0 0 0 0 0 0 -2.3308 4.1367 0.2603 H 0 0 0 0 0 0 -0.5904 5.8849 0.4554 H 0 0 0 0 0 0 1.8229 5.2567 0.4358 H 0 0 0 0 0 0 0.7585 1.1158 0.0278 H 0 0 0 0 0 0 -3.9994 -0.6828 -3.7861 H 0 0 0 0 0 0 -3.1649 0.8188 -4.1079 H 0 0 0 0 0 0 -5.8732 2.9101 -2.2386 H 0 0 0 0 0 0 -4.3400 3.1247 -3.0394 H 0 0 0 0 0 0 -7.1602 0.7491 -2.4359 H 0 0 0 0 0 0 -6.4044 -0.6939 -3.0946 H 0 0 0 0 0 0 -5.9049 -0.0755 -1.5311 H 0 0 0 0 0 0 -4.9738 2.0680 -5.1999 H 0 0 0 0 0 0 -5.8587 0.5500 -5.2376 H 0 0 0 0 0 0 -6.6212 1.9963 -4.5913 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 2 2 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 24 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03996121 > 6_S_8_13_5_7 > 46.6639 > 8.80719e-05 > 1 > 5_R_20_4_6_27 > 6_S_8_13_5_7 > 5_R_20_4_6_27 > 6_S_8_13_5_7 > ZINC03996121-851 $$$$ ZINC03996121 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.2489 2.3702 2.5679 C 0 0 0 0 0 0 -4.4685 1.9859 1.3236 C 0 0 0 0 0 0 -4.9956 2.2965 0.2028 N 0 0 0 0 0 0 -4.4514 1.9258 -1.0288 C 0 0 0 0 0 0 -3.2299 1.3497 -1.1122 C 0 0 0 0 0 0 -2.3605 1.1088 0.1180 C 0 0 2 0 0 0 -2.0636 0.0593 0.0770 H 0 0 0 0 0 0 -3.1350 1.2876 1.4351 C 0 0 0 0 0 0 -2.6230 0.7556 2.5785 C 0 0 0 0 0 0 -3.2288 0.8013 3.7773 O 0 0 0 0 0 0 -1.4142 0.0997 2.5048 O 0 0 0 0 0 0 -0.8358 -0.3824 3.7112 C 0 0 0 0 0 0 -1.1012 1.9750 0.0950 C 0 0 0 0 0 0 -1.2024 3.3839 0.1308 C 0 0 0 0 0 0 -0.0401 4.1794 0.1128 C 0 0 0 0 0 0 1.2289 3.5706 0.0603 C 0 0 0 0 0 0 1.3360 2.1678 0.0234 C 0 0 0 0 0 0 0.1747 1.3729 0.0383 C 0 0 0 0 0 0 2.5569 1.5846 -0.0223 F 0 0 0 0 0 0 -2.7169 0.8673 -2.4197 C 0 0 0 0 0 0 -1.6904 0.1990 -2.5442 O 0 0 0 0 0 0 -3.5169 1.2134 -3.6785 C 0 0 0 0 0 0 -5.0434 1.2407 -3.4358 C 0 0 0 0 0 0 -5.3446 2.1736 -2.2397 C 0 0 0 0 0 0 -5.5911 -0.1784 -3.1592 C 0 0 0 0 0 0 -5.7406 1.7871 -4.6959 C 0 0 0 0 0 0 -5.6324 1.4807 3.0670 H 0 0 0 0 0 0 -6.1008 3.0017 2.3132 H 0 0 0 0 0 0 -4.6183 2.9310 3.2574 H 0 0 0 0 0 0 -2.6819 0.3416 4.3933 H 0 0 0 0 0 0 -0.6616 0.4266 4.4222 H 0 0 0 0 0 0 -1.4588 -1.1476 4.1765 H 0 0 0 0 0 0 0.1299 -0.8359 3.4873 H 0 0 0 0 0 0 -2.1733 3.8580 0.1715 H 0 0 0 0 0 0 -0.1214 5.2562 0.1396 H 0 0 0 0 0 0 2.1236 4.1748 0.0473 H 0 0 0 0 0 0 0.2700 0.2976 0.0050 H 0 0 0 0 0 0 -3.2673 0.4980 -4.4625 H 0 0 0 0 0 0 -3.1731 2.1884 -4.0240 H 0 0 0 0 0 0 -6.3925 2.0898 -1.9462 H 0 0 0 0 0 0 -5.1960 3.2145 -2.5310 H 0 0 0 0 0 0 -6.6745 -0.1665 -3.0328 H 0 0 0 0 0 0 -5.3679 -0.8574 -3.9831 H 0 0 0 0 0 0 -5.1716 -0.6185 -2.2540 H 0 0 0 0 0 0 -5.3906 2.7895 -4.9458 H 0 0 0 0 0 0 -5.5527 1.1518 -5.5625 H 0 0 0 0 0 0 -6.8215 1.8445 -4.5603 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 2 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 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03996121 > 6_S_5_8_13_7 > 41.6265 > 5.11741e-05 > 1 > 6_S_5_8_13_7 > 6_S_5_8_13_7 > ZINC03996121-852 $$$$ ZINC03996121 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.3485 2.3936 2.5320 C 0 0 0 0 0 0 -4.5687 1.9890 1.2922 C 0 0 0 0 0 0 -5.1773 2.1529 0.1858 N 0 0 0 0 0 0 -4.6330 1.7862 -1.0365 C 0 0 0 0 0 0 -3.1209 1.6815 -1.1927 C 0 0 1 0 0 0 -2.3816 1.2490 0.1007 C 0 0 2 0 0 0 -2.1998 0.1737 0.0540 H 0 0 0 0 0 0 -3.1673 1.4392 1.4143 C 0 0 0 0 0 0 -2.6171 0.9937 2.5803 C 0 0 0 0 0 0 -3.2282 1.0323 3.7768 O 0 0 0 0 0 0 -1.3693 0.4126 2.5345 O 0 0 0 0 0 0 -0.7508 0.0436 3.7605 C 0 0 0 0 0 0 -1.0275 1.9621 0.1438 C 0 0 0 0 0 0 -0.9443 3.3262 0.5046 C 0 0 0 0 0 0 0.3051 3.9753 0.5444 C 0 0 0 0 0 0 1.4779 3.2650 0.2227 C 0 0 0 0 0 0 1.4017 1.9079 -0.1419 C 0 0 0 0 0 0 0.1530 1.2599 -0.1844 C 0 0 0 0 0 0 2.5307 1.2277 -0.4500 F 0 0 0 0 0 0 -2.7662 0.8502 -2.4374 C 0 0 0 0 0 0 -1.8930 -0.0172 -2.4573 O 0 0 0 0 0 0 -3.5725 1.2071 -3.6829 C 0 0 0 0 0 0 -5.1031 1.0891 -3.4509 C 0 0 0 0 0 0 -5.4971 1.5414 -2.0444 C 0 0 0 0 0 0 -5.5502 -0.3750 -3.6296 C 0 0 0 0 0 0 -5.8319 1.9655 -4.4854 C 0 0 0 0 0 0 -2.8160 2.7022 -1.4230 H 0 0 0 0 0 0 -6.2418 2.9590 2.2638 H 0 0 0 0 0 0 -4.7423 3.0290 3.1772 H 0 0 0 0 0 0 -2.6669 0.5990 4.3990 H 0 0 0 0 0 0 -0.6388 0.9010 4.4260 H 0 0 0 0 0 0 -1.3094 -0.7424 4.2706 H 0 0 0 0 0 0 0.2470 -0.3435 3.5535 H 0 0 0 0 0 0 -1.8397 3.8785 0.7528 H 0 0 0 0 0 0 0.3646 5.0175 0.8219 H 0 0 0 0 0 0 2.4388 3.7565 0.2521 H 0 0 0 0 0 0 0.1069 0.2193 -0.4715 H 0 0 0 0 0 0 -3.2517 0.5842 -4.5181 H 0 0 0 0 0 0 -3.3116 2.2332 -3.9420 H 0 0 0 0 0 0 -5.6695 1.5114 3.0852 H 0 0 0 0 0 0 -6.5586 1.6392 -1.8595 H 0 0 0 0 0 0 -6.6271 -0.4843 -3.4938 H 0 0 0 0 0 0 -5.3077 -0.7478 -4.6255 H 0 0 0 0 0 0 -5.0641 -1.0341 -2.9086 H 0 0 0 0 0 0 -5.5672 3.0179 -4.3731 H 0 0 0 0 0 0 -5.5797 1.6710 -5.5050 H 0 0 0 0 0 0 -6.9153 1.8903 -4.3827 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 40 1 0 0 0 1 2 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 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03996121 > 6_S_8_13_5_7 > 42.5718 > 4.93661e-05 > 1 > 5_R_20_4_6_27 > 6_S_8_13_5_7 > 5_R_20_4_6_27 > 6_S_8_13_5_7 > ZINC03996121-853 $$$$ ZINC03998153 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.2232 3.6597 2.3689 C 0 0 0 0 0 0 -1.2712 2.8203 3.4185 C 0 0 0 0 0 0 -1.8776 3.3267 4.5736 N 0 0 0 0 0 0 -1.8202 2.7263 5.6978 C 0 0 0 0 0 0 -1.1082 1.3752 5.8997 C 0 0 1 0 0 0 -0.0882 1.0387 4.7679 C 0 0 1 0 0 0 -0.0919 -0.0472 4.7751 H 0 0 0 0 0 0 -0.6467 1.4897 3.4225 C 0 0 0 0 0 0 -0.6050 0.6837 2.3295 C 0 0 0 0 0 0 0.0039 -0.5163 2.3507 O 0 0 0 0 0 0 -1.2061 1.0679 1.1530 O 0 0 0 0 0 0 -1.1168 0.1688 0.0538 C 0 0 0 0 0 0 1.3579 1.5186 4.9847 C 0 0 0 0 0 0 1.6234 2.9001 5.1391 C 0 0 0 0 0 0 2.9338 3.3668 5.3506 C 0 0 0 0 0 0 4.0033 2.4562 5.4035 C 0 0 0 0 0 0 3.7576 1.0816 5.2345 C 0 0 0 0 0 0 2.4481 0.6084 5.0209 C 0 0 0 0 0 0 2.2329 -1.0914 4.7846 Cl 0 0 0 0 0 0 -0.6033 1.1189 7.3354 C 0 0 0 0 0 0 0.3130 0.3326 7.5697 O 0 0 0 0 0 0 -1.3640 1.7590 8.4976 C 0 0 0 0 0 0 -1.7611 3.2277 8.2360 C 0 0 0 0 0 0 -2.5422 3.3206 6.9029 C 0 0 0 0 0 0 -0.5192 4.1502 8.2214 C 0 0 0 0 0 0 -2.6797 3.6948 9.3824 C 0 0 0 0 0 0 -1.9096 0.6464 5.7804 H 0 0 0 0 0 0 -1.6690 4.6421 2.4207 H 0 0 0 0 0 0 -0.7335 3.3938 1.4442 H 0 0 0 0 0 0 0.4540 -0.6052 3.1784 H 0 0 0 0 0 0 -1.5950 -0.7857 0.2788 H 0 0 0 0 0 0 -0.0793 -0.0098 -0.2325 H 0 0 0 0 0 0 -1.6278 0.5996 -0.8070 H 0 0 0 0 0 0 0.8219 3.6218 5.0920 H 0 0 0 0 0 0 3.1175 4.4252 5.4691 H 0 0 0 0 0 0 5.0109 2.8103 5.5656 H 0 0 0 0 0 0 4.5795 0.3815 5.2647 H 0 0 0 0 0 0 -0.7507 1.6866 9.3965 H 0 0 0 0 0 0 -2.2525 1.1542 8.6794 H 0 0 0 0 0 0 -2.7881 4.3629 6.6911 H 0 0 0 0 0 0 -3.4993 2.8055 6.9947 H 0 0 0 0 0 0 -0.7998 5.1907 8.0526 H 0 0 0 0 0 0 0.0160 4.1092 9.1711 H 0 0 0 0 0 0 0.1954 3.8828 7.4437 H 0 0 0 0 0 0 -3.5801 3.0829 9.4532 H 0 0 0 0 0 0 -2.1738 3.6395 10.3474 H 0 0 0 0 0 0 -3.0000 4.7282 9.2419 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 2 2 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 24 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03998153 > 6_S_13_8_5_7 > 45.1978 > 6.49448e-05 > 1 > 5_R_20_4_6_27 > 6_S_13_8_5_7 > 5_R_20_4_6_27 > 6_S_13_8_5_7 > ZINC03998153-854 $$$$ ZINC03998153 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.3575 3.2098 2.1802 C 0 0 0 0 0 0 -1.7889 2.6323 3.4643 C 0 0 0 0 0 0 -2.1569 3.2078 4.5451 N 0 0 0 0 0 0 -1.7671 2.7666 5.8062 C 0 0 0 0 0 0 -1.2340 1.3467 5.9470 C 0 0 1 0 0 0 -0.2772 1.0006 4.7788 C 0 0 1 0 0 0 -0.3048 -0.0863 4.7571 H 0 0 0 0 0 0 -0.8306 1.4600 3.4192 C 0 0 0 0 0 0 -0.4827 0.8017 2.2789 C 0 0 0 0 0 0 0.3799 -0.2315 2.3047 O 0 0 0 0 0 0 -0.9894 1.1547 1.0496 O 0 0 0 0 0 0 -0.5519 0.4043 -0.0788 C 0 0 0 0 0 0 1.1775 1.4596 4.9878 C 0 0 0 0 0 0 1.4631 2.8434 5.0642 C 0 0 0 0 0 0 2.7775 3.3013 5.2707 C 0 0 0 0 0 0 3.8302 2.3785 5.3979 C 0 0 0 0 0 0 3.5639 1.0001 5.3109 C 0 0 0 0 0 0 2.2504 0.5355 5.1038 C 0 0 0 0 0 0 2.0091 -1.1713 4.9719 Cl 0 0 0 0 0 0 -0.7200 1.0316 7.3637 C 0 0 0 0 0 0 0.1100 0.1520 7.5869 O 0 0 0 0 0 0 -1.3920 1.7908 8.5065 C 0 0 0 0 0 0 -1.4558 3.3218 8.2708 C 0 0 0 0 0 0 -1.8508 3.6367 6.8319 C 0 0 0 0 0 0 -0.0865 3.9694 8.5572 C 0 0 0 0 0 0 -2.5037 3.9225 9.2255 C 0 0 0 0 0 0 -2.1156 0.7166 5.8277 H 0 0 0 0 0 0 -2.9860 2.4756 1.6766 H 0 0 0 0 0 0 -1.5546 3.5209 1.5122 H 0 0 0 0 0 0 0.6967 -0.3364 3.1913 H 0 0 0 0 0 0 -0.8247 -0.6483 0.0108 H 0 0 0 0 0 0 0.5275 0.4834 -0.2172 H 0 0 0 0 0 0 -1.0292 0.7934 -0.9779 H 0 0 0 0 0 0 0.6718 3.5723 4.9694 H 0 0 0 0 0 0 2.9766 4.3618 5.3326 H 0 0 0 0 0 0 4.8406 2.7257 5.5581 H 0 0 0 0 0 0 4.3727 0.2900 5.4019 H 0 0 0 0 0 0 -0.8772 1.5641 9.4405 H 0 0 0 0 0 0 -2.3999 1.3870 8.6023 H 0 0 0 0 0 0 -2.9733 4.0865 2.3843 H 0 0 0 0 0 0 -2.2250 4.6344 6.6456 H 0 0 0 0 0 0 -0.1182 5.0505 8.4161 H 0 0 0 0 0 0 0.2357 3.7832 9.5825 H 0 0 0 0 0 0 0.6908 3.5800 7.8979 H 0 0 0 0 0 0 -3.4974 3.5145 9.0351 H 0 0 0 0 0 0 -2.2583 3.7138 10.2677 H 0 0 0 0 0 0 -2.5708 5.0059 9.1175 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 40 1 0 0 0 1 2 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 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03998153 > 6_S_13_8_5_7 > 37.6024 > 9.59666e-05 > 1 > 5_R_20_4_6_27 > 6_S_13_8_5_7 > 5_R_20_4_6_27 > 6_S_13_8_5_7 > ZINC03998153-855 $$$$ ZINC03998153 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.1605 3.3979 2.2025 C 0 0 0 0 0 0 -1.6654 2.7720 3.4942 C 0 0 0 0 0 0 -2.0747 3.3082 4.5775 N 0 0 0 0 0 0 -1.7865 2.7970 5.8433 C 0 0 0 0 0 0 -0.9076 1.7824 6.0092 C 0 0 0 0 0 0 -0.1597 1.1531 4.8345 C 0 0 1 0 0 0 -0.3650 0.0868 4.9176 H 0 0 0 0 0 0 -0.7256 1.5912 3.4694 C 0 0 0 0 0 0 -0.4377 0.8809 2.3439 C 0 0 0 0 0 0 0.3797 -0.1873 2.3818 O 0 0 0 0 0 0 -0.9765 1.2050 1.1201 O 0 0 0 0 0 0 -0.6060 0.3977 0.0072 C 0 0 0 0 0 0 1.3480 1.4265 4.9221 C 0 0 0 0 0 0 1.7946 2.7684 4.9145 C 0 0 0 0 0 0 3.1655 3.0718 5.0091 C 0 0 0 0 0 0 4.1083 2.0335 5.1127 C 0 0 0 0 0 0 3.6763 0.6943 5.1188 C 0 0 0 0 0 0 2.3056 0.3841 5.0238 C 0 0 0 0 0 0 1.8457 -1.2816 5.0115 Cl 0 0 0 0 0 0 -0.6615 1.2210 7.3638 C 0 0 0 0 0 0 0.0821 0.2638 7.5743 O 0 0 0 0 0 0 -1.4049 1.8337 8.5556 C 0 0 0 0 0 0 -1.7767 3.3203 8.3524 C 0 0 0 0 0 0 -2.5142 3.4676 7.0020 C 0 0 0 0 0 0 -0.5189 4.2193 8.3814 C 0 0 0 0 0 0 -2.7111 3.7638 9.4937 C 0 0 0 0 0 0 -2.6890 4.3313 2.3995 H 0 0 0 0 0 0 -2.8519 2.7263 1.6940 H 0 0 0 0 0 0 -1.3244 3.6270 1.5419 H 0 0 0 0 0 0 0.7010 -0.2880 3.2674 H 0 0 0 0 0 0 -0.9147 -0.6396 0.1455 H 0 0 0 0 0 0 0.4703 0.4299 -0.1692 H 0 0 0 0 0 0 -1.0988 0.7718 -0.8899 H 0 0 0 0 0 0 1.0807 3.5769 4.8402 H 0 0 0 0 0 0 3.4931 4.1018 5.0046 H 0 0 0 0 0 0 5.1616 2.2623 5.1873 H 0 0 0 0 0 0 4.4001 -0.1038 5.1966 H 0 0 0 0 0 0 -0.7930 1.7129 9.4498 H 0 0 0 0 0 0 -2.3059 1.2407 8.7128 H 0 0 0 0 0 0 -2.6762 4.5219 6.7705 H 0 0 0 0 0 0 -3.5052 3.0151 7.0625 H 0 0 0 0 0 0 -0.7827 5.2718 8.2695 H 0 0 0 0 0 0 0.0186 4.1185 9.3252 H 0 0 0 0 0 0 0.1849 3.9819 7.5831 H 0 0 0 0 0 0 -3.6202 3.1617 9.5256 H 0 0 0 0 0 0 -2.2252 3.6707 10.4658 H 0 0 0 0 0 0 -3.0150 4.8051 9.3780 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 2 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 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03998153 > 6_R_13_5_8_7 > 36.3611 > 9.36786e-05 > 1 > 6_R_13_5_8_7 > 6_R_13_5_8_7 > ZINC03998153-856 $$$$ ZINC04005458 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -9.4474 2.5278 5.6884 C 0 0 0 0 0 0 -9.6923 3.1989 4.4746 C 0 0 0 0 0 0 -9.4435 2.5513 3.2486 C 0 0 0 0 0 0 -8.9533 1.2292 3.2348 C 0 0 0 0 0 0 -8.7036 0.5608 4.4511 C 0 0 0 0 0 0 -8.9526 1.2091 5.6766 C 0 0 0 0 0 0 -8.6606 0.5428 1.9184 C 0 0 0 0 0 0 -7.2859 0.8099 1.5107 N 0 0 0 0 0 0 -6.7020 0.3427 0.3767 C 0 0 0 0 0 0 -7.5000 -0.6263 -0.7337 S 0 0 0 0 0 0 -5.4206 0.8049 0.3495 N 0 0 0 0 0 0 -4.4150 0.6432 -0.5396 C 0 0 0 0 0 0 -4.4709 -0.0073 -1.5815 O 0 0 0 0 0 0 -3.0971 1.3640 -0.1613 C 0 0 0 0 0 0 -1.9994 1.1225 -1.2391 C 0 0 0 0 0 0 -0.6907 1.8442 -0.8538 C 0 0 0 0 0 0 -0.1843 1.3045 0.4992 C 0 0 0 0 0 0 -1.2540 1.5598 1.5807 C 0 0 0 0 0 0 -2.5605 0.8311 1.1982 C 0 0 0 0 0 0 -1.5209 3.0758 1.6968 C 0 0 0 0 0 0 -2.0211 3.6138 0.3391 C 0 0 0 0 0 0 -0.9520 3.3600 -0.7433 C 0 0 0 0 0 0 -3.3323 2.8978 -0.0511 C 0 0 0 0 0 0 -9.6412 3.0237 6.6287 H 0 0 0 0 0 0 -10.0735 4.2100 4.4841 H 0 0 0 0 0 0 -9.6328 3.0711 2.3200 H 0 0 0 0 0 0 -8.3236 -0.4511 4.4478 H 0 0 0 0 0 0 -8.7665 0.6939 6.6081 H 0 0 0 0 0 0 -9.3563 0.9004 1.1571 H 0 0 0 0 0 0 -8.8213 -0.5318 2.0227 H 0 0 0 0 0 0 -6.7650 1.3896 2.1480 H 0 0 0 0 0 0 -5.1403 1.3774 1.1238 H 0 0 0 0 0 0 -2.3401 1.4739 -2.2148 H 0 0 0 0 0 0 -1.8097 0.0539 -1.3565 H 0 0 0 0 0 0 0.0625 1.6614 -1.6215 H 0 0 0 0 0 0 0.0328 0.2379 0.4236 H 0 0 0 0 0 0 0.7544 1.7888 0.7720 H 0 0 0 0 0 0 -0.8941 1.1808 2.5382 H 0 0 0 0 0 0 -3.2912 0.9685 1.9956 H 0 0 0 0 0 0 -2.3804 -0.2438 1.1350 H 0 0 0 0 0 0 -2.2543 3.2749 2.4793 H 0 0 0 0 0 0 -0.6093 3.5962 1.9946 H 0 0 0 0 0 0 -2.2033 4.6864 0.4192 H 0 0 0 0 0 0 -0.0287 3.8857 -0.4955 H 0 0 0 0 0 0 -1.2819 3.7580 -1.7041 H 0 0 0 0 0 0 -3.7003 3.2901 -1.0012 H 0 0 0 0 0 0 -4.0987 3.1306 0.6887 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 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 M END > ZINC04005458 > 30.9003 > 0.000106553 > 1 > ZINC04005458-857 $$$$ ZINC04009780 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.2621 2.7794 2.2858 C 0 0 0 0 0 0 4.4441 2.2801 1.1081 C 0 0 0 0 0 0 4.9377 2.4764 -0.0529 N 0 0 0 0 0 0 4.3554 1.9896 -1.2243 C 0 0 0 0 0 0 3.1310 1.4112 -1.2152 C 0 0 0 0 0 0 2.2971 1.3000 0.0578 C 0 0 1 0 0 0 1.9925 0.2546 0.1310 H 0 0 0 0 0 0 3.1143 1.6035 1.3278 C 0 0 0 0 0 0 2.6606 1.1975 2.5448 C 0 0 0 0 0 0 1.4786 0.5661 2.6536 O 0 0 0 0 0 0 3.3752 1.4245 3.7014 O 0 0 0 0 0 0 2.8920 0.9113 4.9412 C 0 0 0 0 0 0 4.1163 0.7400 5.8450 C 0 0 0 0 0 0 1.8789 1.8960 5.5440 C 0 0 0 0 0 0 1.0436 2.1721 -0.0215 C 0 0 0 0 0 0 -0.2329 1.5763 -0.1118 C 0 0 0 0 0 0 -1.3880 2.3788 -0.1870 C 0 0 0 0 0 0 -1.2731 3.7824 -0.1720 C 0 0 0 0 0 0 -0.0030 4.3829 -0.0855 C 0 0 0 0 0 0 1.1516 3.5808 -0.0126 C 0 0 0 0 0 0 0.1400 6.1015 -0.0693 Cl 0 0 0 0 0 0 2.5762 0.8045 -2.4545 C 0 0 0 0 0 0 1.5648 0.1032 -2.4764 O 0 0 0 0 0 0 3.3119 1.0534 -3.7715 C 0 0 0 0 0 0 4.8303 1.0858 -3.5525 C 0 0 0 0 0 0 5.2134 2.1122 -2.4767 C 0 0 0 0 0 0 6.1095 3.3759 1.9458 H 0 0 0 0 0 0 4.6546 3.4110 2.9338 H 0 0 0 0 0 0 5.6552 1.9408 2.8601 H 0 0 0 0 0 0 1.2817 0.4785 3.5718 H 0 0 0 0 0 0 2.4404 -0.0751 4.8228 H 0 0 0 0 0 0 4.6301 1.6895 5.9985 H 0 0 0 0 0 0 3.8355 0.3479 6.8228 H 0 0 0 0 0 0 4.8309 0.0458 5.4020 H 0 0 0 0 0 0 2.3312 2.8768 5.6951 H 0 0 0 0 0 0 1.0118 2.0349 4.8985 H 0 0 0 0 0 0 1.5170 1.5451 6.5108 H 0 0 0 0 0 0 -0.3280 0.4995 -0.1318 H 0 0 0 0 0 0 -2.3614 1.9163 -0.2598 H 0 0 0 0 0 0 -2.1572 4.3998 -0.2305 H 0 0 0 0 0 0 2.1213 4.0531 0.0489 H 0 0 0 0 0 0 3.0452 0.2734 -4.4849 H 0 0 0 0 0 0 2.9653 2.0005 -4.1849 H 0 0 0 0 0 0 5.1741 0.0951 -3.2504 H 0 0 0 0 0 0 5.3408 1.3162 -4.4879 H 0 0 0 0 0 0 6.2676 2.0039 -2.2165 H 0 0 0 0 0 0 5.0918 3.1234 -2.8675 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 2 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 4 26 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC04009780 > 6_R_5_8_15_7 > 29.4794 > 5.65821e-05 > 1 > 6_R_5_8_15_7 > 6_R_5_8_15_7 > ZINC04009780-858 $$$$ ZINC04009780 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.3753 2.6682 2.2535 C 0 0 0 0 0 0 4.5457 2.2059 1.0672 C 0 0 0 0 0 0 5.1176 2.2933 -0.0667 N 0 0 0 0 0 0 4.5269 1.8683 -1.2467 C 0 0 0 0 0 0 3.0108 1.7491 -1.3473 C 0 0 2 0 0 0 2.3058 1.4325 -0.0011 C 0 0 1 0 0 0 2.0894 0.3635 0.0372 H 0 0 0 0 0 0 3.1428 1.6894 1.2707 C 0 0 0 0 0 0 2.6523 1.3322 2.4923 C 0 0 0 0 0 0 1.4262 0.7926 2.6065 O 0 0 0 0 0 0 3.3833 1.4962 3.6497 O 0 0 0 0 0 0 2.8482 1.0504 4.8944 C 0 0 0 0 0 0 4.0467 0.7911 5.8117 C 0 0 0 0 0 0 1.9197 2.1297 5.4711 C 0 0 0 0 0 0 0.9743 2.1886 0.0277 C 0 0 0 0 0 0 -0.2256 1.5205 -0.2990 C 0 0 0 0 0 0 -1.4529 2.2110 -0.2780 C 0 0 0 0 0 0 -1.4880 3.5753 0.0695 C 0 0 0 0 0 0 -0.2950 4.2493 0.3916 C 0 0 0 0 0 0 0.9322 3.5600 0.3670 C 0 0 0 0 0 0 -0.3351 5.9204 0.8160 Cl 0 0 0 0 0 0 2.6188 0.8176 -2.5097 C 0 0 0 0 0 0 1.7650 -0.0646 -2.4221 O 0 0 0 0 0 0 3.3534 1.0840 -3.8196 C 0 0 0 0 0 0 4.8851 1.0648 -3.6284 C 0 0 0 0 0 0 5.3501 1.5909 -2.2778 C 0 0 0 0 0 0 2.6986 2.7474 -1.6540 H 0 0 0 0 0 0 4.8046 3.3560 2.8772 H 0 0 0 0 0 0 5.6968 1.8148 2.8502 H 0 0 0 0 0 0 1.2326 0.7042 3.5250 H 0 0 0 0 0 0 2.3144 0.1043 4.7900 H 0 0 0 0 0 0 4.6394 1.6955 5.9526 H 0 0 0 0 0 0 3.7262 0.4429 6.7940 H 0 0 0 0 0 0 4.7018 0.0298 5.3874 H 0 0 0 0 0 0 2.4535 3.0708 5.6078 H 0 0 0 0 0 0 1.0715 2.3301 4.8166 H 0 0 0 0 0 0 1.5228 1.8295 6.4413 H 0 0 0 0 0 0 -0.2058 0.4737 -0.5706 H 0 0 0 0 0 0 -2.3666 1.6928 -0.5298 H 0 0 0 0 0 0 -2.4280 4.1067 0.0870 H 0 0 0 0 0 0 1.8407 4.0901 0.6121 H 0 0 0 0 0 0 3.0464 0.3585 -4.5731 H 0 0 0 0 0 0 3.0378 2.0648 -4.1751 H 0 0 0 0 0 0 5.2544 0.0442 -3.7344 H 0 0 0 0 0 0 5.3595 1.6524 -4.4144 H 0 0 0 0 0 0 6.2704 3.1958 1.9218 H 0 0 0 0 0 0 6.4194 1.6932 -2.1503 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 46 1 0 0 0 1 2 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 26 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 47 1 0 0 0 M END > ZINC04009780 > 6_R_8_15_5_7 > 32.1053 > 6.99303e-05 > 1 > 5_S_22_4_6_27 > 6_R_8_15_5_7 > 5_S_22_4_6_27 > 6_R_8_15_5_7 > ZINC04009780-859 $$$$ ZINC04024796 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.9977 -2.5907 1.8624 C 0 0 0 0 0 0 -1.4616 -2.6931 1.9719 C 0 0 0 0 0 0 -1.0249 -4.0914 1.5026 C 0 0 0 0 0 0 -0.9743 -2.4824 3.4212 C 0 0 0 0 0 0 -0.8049 -1.8067 1.0583 O 0 0 0 0 0 0 -0.8970 -0.4498 1.0904 C 0 0 0 0 0 0 -1.5701 0.1749 1.9104 O 0 0 0 0 0 0 -0.1255 0.1269 0.0692 N 0 0 0 0 0 0 -0.0651 1.5866 -0.0903 C 0 0 0 0 0 0 1.3914 2.0815 -0.0369 C 0 0 0 0 0 0 2.2746 1.3531 -1.0661 C 0 0 0 0 0 0 2.1490 -0.1682 -0.8803 C 0 0 0 0 0 0 0.6804 -0.6303 -0.9079 C 0 0 0 0 0 0 3.7174 1.7892 -1.0034 C 0 0 0 0 0 0 4.4393 2.3545 0.0900 C 0 0 0 0 0 0 5.7017 2.5479 -0.3943 C 0 0 0 0 0 0 5.6864 2.0973 -1.6929 N 0 0 0 0 0 0 6.4832 2.0878 -2.3134 H 0 0 0 0 0 0 4.4817 1.6323 -2.0750 N 0 0 0 0 0 0 6.8812 3.0857 0.2480 C 0 0 0 0 0 0 7.9592 3.6996 -0.3395 C 0 0 0 0 0 0 8.9614 4.0909 0.5972 C 0 0 0 0 0 0 8.6377 3.7638 1.8877 C 0 0 0 0 0 0 7.0907 2.9663 1.9776 S 0 0 0 0 0 0 -3.3309 -2.7167 0.8319 H 0 0 0 0 0 0 -3.4866 -3.3582 2.4629 H 0 0 0 0 0 0 -3.3717 -1.6288 2.2133 H 0 0 0 0 0 0 0.0593 -4.2032 1.5443 H 0 0 0 0 0 0 -1.4603 -4.8755 2.1229 H 0 0 0 0 0 0 -1.3320 -4.2783 0.4728 H 0 0 0 0 0 0 -1.2830 -1.5170 3.8225 H 0 0 0 0 0 0 -1.3784 -3.2454 4.0867 H 0 0 0 0 0 0 0.1131 -2.5320 3.4848 H 0 0 0 0 0 0 -0.5141 1.8477 -1.0492 H 0 0 0 0 0 0 -0.6508 2.1105 0.6671 H 0 0 0 0 0 0 1.4260 3.1572 -0.2132 H 0 0 0 0 0 0 1.7804 1.9187 0.9688 H 0 0 0 0 0 0 1.8891 1.5983 -2.0572 H 0 0 0 0 0 0 2.6045 -0.4584 0.0674 H 0 0 0 0 0 0 2.7134 -0.6809 -1.6606 H 0 0 0 0 0 0 0.6534 -1.7109 -0.7711 H 0 0 0 0 0 0 0.2601 -0.4527 -1.8985 H 0 0 0 0 0 0 4.0838 2.5853 1.0824 H 0 0 0 0 0 0 8.0607 3.8875 -1.3981 H 0 0 0 0 0 0 9.8705 4.5912 0.2946 H 0 0 0 0 0 0 9.2064 3.9389 2.7900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 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 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 M END > ZINC04024796 > 10.6087 > 0.000123311 > 1 > ZINC04024796-860 $$$$ ZINC04024796 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.0256 -2.6866 1.7938 C 0 0 0 0 0 0 -1.4906 -2.8158 1.8892 C 0 0 0 0 0 0 -1.0746 -4.1876 1.3310 C 0 0 0 0 0 0 -0.9948 -2.7032 3.3465 C 0 0 0 0 0 0 -0.8256 -1.8821 1.0299 O 0 0 0 0 0 0 -0.8989 -0.5290 1.1491 C 0 0 0 0 0 0 -1.5616 0.0514 2.0088 O 0 0 0 0 0 0 -0.1216 0.1013 0.1641 N 0 0 0 0 0 0 -0.0410 1.5667 0.0989 C 0 0 0 0 0 0 1.4227 2.0373 0.1649 C 0 0 0 0 0 0 2.2890 1.3698 -0.9189 C 0 0 0 0 0 0 2.1410 -0.1593 -0.8220 C 0 0 0 0 0 0 0.6668 -0.6018 -0.8653 C 0 0 0 0 0 0 3.7242 1.7985 -0.8655 C 0 0 0 0 0 0 4.4395 2.4875 0.0745 C 0 0 0 0 0 0 5.7616 2.5686 -0.4544 C 0 0 0 0 0 0 5.8540 1.9703 -1.6352 N 0 0 0 0 0 0 4.3920 0.9976 -2.7186 H 0 0 0 0 0 0 4.6137 1.5059 -1.8734 N 0 0 0 0 0 0 6.9427 3.1960 0.1272 C 0 0 0 0 0 0 8.2137 3.2737 -0.3823 C 0 0 0 0 0 0 9.1183 3.9704 0.4735 C 0 0 0 0 0 0 8.5231 4.4149 1.6260 C 0 0 0 0 0 0 6.8334 3.9845 1.6818 S 0 0 0 0 0 0 -3.3649 -2.7433 0.7591 H 0 0 0 0 0 0 -3.5222 -3.4839 2.3474 H 0 0 0 0 0 0 -3.3854 -1.7441 2.2065 H 0 0 0 0 0 0 0.0081 -4.3164 1.3608 H 0 0 0 0 0 0 -1.5182 -5.0031 1.9031 H 0 0 0 0 0 0 -1.3883 -4.3057 0.2931 H 0 0 0 0 0 0 -1.2891 -1.7612 3.8095 H 0 0 0 0 0 0 -1.4067 -3.5013 3.9647 H 0 0 0 0 0 0 0.0920 -2.7712 3.4022 H 0 0 0 0 0 0 -0.4998 1.8968 -0.8337 H 0 0 0 0 0 0 -0.6081 2.0480 0.8977 H 0 0 0 0 0 0 1.4647 3.1222 0.0593 H 0 0 0 0 0 0 1.8251 1.8079 1.1528 H 0 0 0 0 0 0 1.8901 1.6808 -1.8857 H 0 0 0 0 0 0 2.5963 -0.5099 0.1058 H 0 0 0 0 0 0 2.6889 -0.6429 -1.6312 H 0 0 0 0 0 0 0.6286 -1.6885 -0.7934 H 0 0 0 0 0 0 0.2380 -0.3600 -1.8384 H 0 0 0 0 0 0 4.0781 2.8810 1.0120 H 0 0 0 0 0 0 8.5101 2.8542 -1.3328 H 0 0 0 0 0 0 10.1571 4.1168 0.2144 H 0 0 0 0 0 0 8.9668 4.9657 2.4427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 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 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 43 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 M END > ZINC04024796 > 16.3558 > 4.87183e-05 > 1 > ZINC04024796-861 $$$$ ZINC04025539 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 2.6460 9.6959 0.2859 C 0 0 0 0 0 0 1.9035 8.3699 0.3783 C 0 0 0 0 0 0 0.7156 8.3700 0.6874 O 0 0 0 0 0 0 2.6355 7.2721 0.1216 N 0 0 0 0 0 0 2.2423 5.9052 0.1166 C 0 0 0 0 0 0 0.8985 5.4714 0.0259 C 0 0 0 0 0 0 0.5945 4.0962 0.0056 C 0 0 0 0 0 0 1.6192 3.1266 0.0688 C 0 0 0 0 0 0 2.9587 3.5635 0.1505 C 0 0 0 0 0 0 3.2675 4.9377 0.1695 C 0 0 0 0 0 0 1.3062 1.6901 0.0517 C 0 0 0 0 0 0 2.1603 0.6241 0.2085 C 0 0 0 0 0 0 1.3769 -0.5134 0.1134 N 0 0 0 0 0 0 1.5890 -1.8613 0.1788 C 0 0 0 0 0 0 0.4426 -2.5930 0.0104 C 0 0 0 0 0 0 -0.9004 -1.4947 -0.2336 S 0 0 0 0 0 0 0.0948 -0.0511 -0.1015 C 0 0 0 0 0 0 -0.0051 1.2470 -0.1458 N 0 0 0 0 0 0 0.3231 -4.0796 0.0144 C 0 0 0 0 0 0 1.7002 -4.7442 -0.1585 C 0 0 0 0 0 0 2.7777 -4.0488 0.6989 C 0 0 0 0 0 0 2.9165 -2.5433 0.3773 C 0 0 0 0 0 0 3.0670 9.8320 -0.7101 H 0 0 0 0 0 0 1.9652 10.5250 0.4819 H 0 0 0 0 0 0 3.4501 9.7370 1.0205 H 0 0 0 0 0 0 3.6119 7.4411 -0.0544 H 0 0 0 0 0 0 0.0800 6.1726 -0.0368 H 0 0 0 0 0 0 -0.4389 3.7884 -0.0606 H 0 0 0 0 0 0 3.7612 2.8440 0.1959 H 0 0 0 0 0 0 4.3027 5.2385 0.2314 H 0 0 0 0 0 0 3.2210 0.5568 0.3789 H 0 0 0 0 0 0 -0.1192 -4.3957 0.9599 H 0 0 0 0 0 0 -0.3572 -4.4094 -0.7718 H 0 0 0 0 0 0 1.9974 -4.6784 -1.2061 H 0 0 0 0 0 0 1.6387 -5.8070 0.0778 H 0 0 0 0 0 0 3.7414 -4.5468 0.5872 H 0 0 0 0 0 0 2.4992 -4.1589 1.7480 H 0 0 0 0 0 0 3.5095 -2.4308 -0.5311 H 0 0 0 0 0 0 3.4844 -2.0519 1.1681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC04025539 > 3.12542 > 6.64944e-05 > 1 > ZINC04025539-862 $$$$ ZINC04025539 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 2.5501 9.7301 0.4048 C 0 0 0 0 0 0 1.9258 8.3553 0.5990 C 0 0 0 0 0 0 0.9058 8.2465 1.2735 O 0 0 0 0 0 0 2.5655 7.3287 0.0115 N 0 0 0 0 0 0 2.2284 5.9468 0.0180 C 0 0 0 0 0 0 0.9241 5.4622 0.2768 C 0 0 0 0 0 0 0.6586 4.0802 0.2614 C 0 0 0 0 0 0 1.6870 3.1558 -0.0238 C 0 0 0 0 0 0 2.9844 3.6388 -0.2964 C 0 0 0 0 0 0 3.2507 5.0222 -0.2813 C 0 0 0 0 0 0 1.4229 1.7160 -0.0379 C 0 0 0 0 0 0 2.2404 0.6383 0.2895 C 0 0 0 0 0 0 1.4979 -0.5362 0.0950 N 0 0 0 0 0 0 1.6290 -1.8911 0.2080 C 0 0 0 0 0 0 0.4892 -2.5756 -0.1554 C 0 0 0 0 0 0 -0.7559 -1.4327 -0.6485 S 0 0 0 0 0 0 0.2974 -0.0684 -0.3430 C 0 0 0 0 0 0 0.3069 -4.0577 -0.1534 C 0 0 0 0 0 0 1.6597 -4.7867 -0.0665 C 0 0 0 0 0 0 2.5998 -4.1199 0.9582 C 0 0 0 0 0 0 2.8673 -2.6309 0.6446 C 0 0 0 0 0 0 2.6188 9.9769 -0.6546 H 0 0 0 0 0 0 1.9417 10.4942 0.8903 H 0 0 0 0 0 0 3.5476 9.7651 0.8426 H 0 0 0 0 0 0 3.4294 7.5724 -0.4465 H 0 0 0 0 0 0 0.1080 6.1366 0.4928 H 0 0 0 0 0 0 -0.3436 3.7518 0.4923 H 0 0 0 0 0 0 3.7886 2.9555 -0.5269 H 0 0 0 0 0 0 4.2532 5.3671 -0.4925 H 0 0 0 0 0 0 3.2618 0.6020 0.6475 H 0 0 0 0 0 0 -0.3102 -4.3373 0.7016 H 0 0 0 0 0 0 -0.2354 -4.3787 -1.0438 H 0 0 0 0 0 0 2.1433 -4.7658 -1.0444 H 0 0 0 0 0 0 1.5067 -5.8399 0.1745 H 0 0 0 0 0 0 3.5434 -4.6639 1.0244 H 0 0 0 0 0 0 2.1404 -4.1978 1.9450 H 0 0 0 0 0 0 3.6159 -2.5716 -0.1468 H 0 0 0 0 0 0 3.3160 -2.1535 1.5169 H 0 0 0 0 0 0 0.1834 1.2486 -0.4472 N 0 3 0 0 0 0 -0.6085 1.7952 -0.7650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 39 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC04025539 > 40.2079 > 7.01522e-05 > 1 > ZINC04025539-863 $$$$ ZINC04025544 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.7921 10.3549 -1.2140 C 0 0 0 0 0 0 2.4703 9.6690 0.1243 C 0 0 0 0 0 0 1.5830 10.5635 1.0060 C 0 0 0 0 0 0 1.7934 8.3125 -0.1166 C 0 0 0 0 0 0 0.7135 8.2764 -0.7016 O 0 0 0 0 0 0 2.4602 7.2342 0.3296 N 0 0 0 0 0 0 2.0998 5.8601 0.2686 C 0 0 0 0 0 0 0.7775 5.4010 0.0624 C 0 0 0 0 0 0 0.4995 4.0204 0.0374 C 0 0 0 0 0 0 1.5281 3.0708 0.2228 C 0 0 0 0 0 0 2.8442 3.5332 0.4369 C 0 0 0 0 0 0 3.1266 4.9130 0.4644 C 0 0 0 0 0 0 1.2432 1.6287 0.1935 C 0 0 0 0 0 0 2.1287 0.5781 0.2445 C 0 0 0 0 0 0 1.3626 -0.5735 0.1871 N 0 0 0 0 0 0 1.6065 -1.9176 0.1935 C 0 0 0 0 0 0 0.4642 -2.6700 0.1083 C 0 0 0 0 0 0 -0.9170 -1.5957 0.0192 S 0 0 0 0 0 0 0.0574 -0.1343 0.1022 C 0 0 0 0 0 0 -0.0717 1.1619 0.1045 N 0 0 0 0 0 0 0.3750 -4.1584 0.0792 C 0 0 0 0 0 0 1.7434 -4.7870 -0.2376 C 0 0 0 0 0 0 2.8808 -4.0915 0.5386 C 0 0 0 0 0 0 2.9598 -2.5750 0.2502 C 0 0 0 0 0 0 3.4159 9.7203 -1.8447 H 0 0 0 0 0 0 1.8820 10.5788 -1.7731 H 0 0 0 0 0 0 3.3252 11.2928 -1.0589 H 0 0 0 0 0 0 3.4102 9.5043 0.6526 H 0 0 0 0 0 0 1.3475 10.0770 1.9534 H 0 0 0 0 0 0 2.0769 11.5081 1.2335 H 0 0 0 0 0 0 0.6375 10.7936 0.5120 H 0 0 0 0 0 0 3.3635 7.4289 0.7272 H 0 0 0 0 0 0 -0.0452 6.0870 -0.0721 H 0 0 0 0 0 0 -0.5171 3.6928 -0.1251 H 0 0 0 0 0 0 3.6480 2.8293 0.5856 H 0 0 0 0 0 0 4.1440 5.2338 0.6319 H 0 0 0 0 0 0 3.2020 0.5301 0.3114 H 0 0 0 0 0 0 0.0273 -4.5104 1.0512 H 0 0 0 0 0 0 -0.3675 -4.4815 -0.6514 H 0 0 0 0 0 0 1.9422 -4.6855 -1.3054 H 0 0 0 0 0 0 1.7249 -5.8570 -0.0282 H 0 0 0 0 0 0 3.8400 -4.5644 0.3250 H 0 0 0 0 0 0 2.7018 -4.2368 1.6049 H 0 0 0 0 0 0 3.4647 -2.4243 -0.7047 H 0 0 0 0 0 0 3.5880 -2.0928 1.0001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 24 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 19 20 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC04025544 > 6.38241 > 0.000102738 > 1 > ZINC04025544-864 $$$$ ZINC04025544 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.3111 10.4311 -1.2645 C 0 0 0 0 0 0 2.3847 9.7126 0.0931 C 0 0 0 0 0 0 1.7037 10.5412 1.1951 C 0 0 0 0 0 0 1.7478 8.3198 -0.0014 C 0 0 0 0 0 0 0.5573 8.2154 -0.2899 O 0 0 0 0 0 0 2.5615 7.2743 0.2264 N 0 0 0 0 0 0 2.2415 5.8901 0.2054 C 0 0 0 0 0 0 0.9477 5.3938 0.4901 C 0 0 0 0 0 0 0.6895 4.0110 0.4538 C 0 0 0 0 0 0 1.7209 3.0988 0.1426 C 0 0 0 0 0 0 3.0189 3.5907 -0.1105 C 0 0 0 0 0 0 3.2776 4.9753 -0.0755 C 0 0 0 0 0 0 1.4552 1.6618 0.0782 C 0 0 0 0 0 0 2.2487 0.5708 0.4191 C 0 0 0 0 0 0 1.5141 -0.5931 0.1456 N 0 0 0 0 0 0 1.6333 -1.9516 0.2231 C 0 0 0 0 0 0 0.5145 -2.6181 -0.2283 C 0 0 0 0 0 0 -0.6953 -1.4536 -0.7578 S 0 0 0 0 0 0 0.3428 -0.1054 -0.3469 C 0 0 0 0 0 0 0.3273 -4.0986 -0.2845 C 0 0 0 0 0 0 1.6701 -4.8372 -0.1420 C 0 0 0 0 0 0 2.5508 -4.2083 0.9568 C 0 0 0 0 0 0 2.8413 -2.7116 0.7073 C 0 0 0 0 0 0 2.7893 9.8462 -2.0510 H 0 0 0 0 0 0 1.2768 10.6042 -1.5665 H 0 0 0 0 0 0 2.8098 11.3997 -1.2252 H 0 0 0 0 0 0 3.4368 9.6020 0.3589 H 0 0 0 0 0 0 1.7496 10.0343 2.1597 H 0 0 0 0 0 0 2.1838 11.5130 1.3109 H 0 0 0 0 0 0 0.6513 10.7178 0.9664 H 0 0 0 0 0 0 3.5315 7.5097 0.3626 H 0 0 0 0 0 0 0.1383 6.0640 0.7439 H 0 0 0 0 0 0 -0.3090 3.6707 0.6842 H 0 0 0 0 0 0 3.8261 2.9143 -0.3511 H 0 0 0 0 0 0 4.2769 5.3306 -0.2848 H 0 0 0 0 0 0 3.2486 0.5182 0.8313 H 0 0 0 0 0 0 -0.3400 -4.4020 0.5233 H 0 0 0 0 0 0 -0.1628 -4.3881 -1.2150 H 0 0 0 0 0 0 2.2103 -4.7877 -1.0888 H 0 0 0 0 0 0 1.4996 -5.8966 0.0557 H 0 0 0 0 0 0 3.4870 -4.7591 1.0607 H 0 0 0 0 0 0 2.0340 -4.3151 1.9121 H 0 0 0 0 0 0 3.6351 -2.6312 -0.0369 H 0 0 0 0 0 0 3.2400 -2.2645 1.6190 H 0 0 0 0 0 0 0.2400 1.2147 -0.4169 N 0 3 0 0 0 0 -0.5268 1.7767 -0.7687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 45 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC04025544 > 43.1574 > 8.55288e-05 > 1 > ZINC04025544-865 $$$$ ZINC04031048 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 4.8685 3.1745 1.8526 C 0 0 0 0 0 0 3.5758 2.9296 1.1390 C 0 0 0 0 0 0 2.7343 3.7967 0.4535 C 0 0 0 0 0 0 1.6107 3.1361 -0.0694 N 0 0 0 0 0 0 1.5897 1.8346 0.1946 C 0 0 0 0 0 0 2.9664 1.2891 1.1305 S 0 0 0 0 0 0 0.5048 1.0729 -0.2803 N 0 0 0 0 0 0 0.2845 -0.2387 -0.1207 C 0 0 0 0 0 0 1.0707 -1.0271 0.4002 O 0 0 0 0 0 0 -0.9977 -0.7366 -0.7274 C 0 0 0 0 0 0 -2.1732 0.0529 -0.7098 C 0 0 0 0 0 0 -3.3693 -0.4397 -1.2703 C 0 0 0 0 0 0 -3.4054 -1.7248 -1.8425 C 0 0 0 0 0 0 -2.2464 -2.5222 -1.8495 C 0 0 0 0 0 0 -1.0495 -2.0322 -1.2894 C 0 0 0 0 0 0 -4.5550 -2.1943 -2.3800 F 0 0 0 0 0 0 2.8208 5.2979 0.1818 C 0 0 0 0 0 0 2.8466 5.5537 -1.3512 C 0 0 0 0 0 0 2.8631 7.0665 -1.6609 C 0 0 0 0 0 0 1.6068 7.7311 -1.0594 C 0 0 0 0 0 0 1.6032 7.5249 0.4700 C 0 0 0 0 0 0 1.5816 6.0139 0.7884 C 0 0 0 0 0 0 2.8657 8.1632 1.0814 C 0 0 0 0 0 0 4.1118 7.4898 0.4735 C 0 0 0 0 0 0 4.1275 7.7040 -1.0528 C 0 0 0 0 0 0 4.0841 5.9771 0.7825 C 0 0 0 0 0 0 4.7418 3.8746 2.6771 H 0 0 0 0 0 0 5.2574 2.2505 2.2815 H 0 0 0 0 0 0 5.6325 3.5519 1.1745 H 0 0 0 0 0 0 -0.1889 1.5865 -0.7948 H 0 0 0 0 0 0 -2.1759 1.0336 -0.2565 H 0 0 0 0 0 0 -4.2662 0.1619 -1.2578 H 0 0 0 0 0 0 -2.2798 -3.5114 -2.2816 H 0 0 0 0 0 0 -0.1648 -2.6542 -1.2906 H 0 0 0 0 0 0 3.7152 5.0673 -1.7970 H 0 0 0 0 0 0 1.9740 5.1044 -1.8267 H 0 0 0 0 0 0 2.8680 7.2136 -2.7416 H 0 0 0 0 0 0 0.7048 7.3049 -1.5011 H 0 0 0 0 0 0 1.5910 8.7955 -1.2978 H 0 0 0 0 0 0 0.7171 7.9964 0.8966 H 0 0 0 0 0 0 0.6614 5.5820 0.3931 H 0 0 0 0 0 0 1.5489 5.8555 1.8670 H 0 0 0 0 0 0 2.8809 9.2365 0.8869 H 0 0 0 0 0 0 2.8619 8.0478 2.1662 H 0 0 0 0 0 0 5.0089 7.9318 0.9088 H 0 0 0 0 0 0 5.0235 7.2612 -1.4900 H 0 0 0 0 0 0 4.1659 8.7689 -1.2866 H 0 0 0 0 0 0 4.1082 5.8426 1.8630 H 0 0 0 0 0 0 4.9868 5.5227 0.3767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 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 30 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 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 17 22 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC04031048 > 17.3219 > 0.000132236 > 1 > ZINC04031048-866 $$$$ ZINC04051981 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.8764 3.9229 0.9994 C 0 0 0 0 0 0 -1.5379 3.3685 0.5441 C 0 0 0 0 0 0 -1.3958 1.9830 0.3334 C 0 0 0 0 0 0 -0.1729 1.4307 -0.1007 C 0 0 0 0 0 0 0.9455 2.2800 -0.3156 C 0 0 0 0 0 0 0.7938 3.6661 -0.0954 C 0 0 0 0 0 0 -0.4325 4.2189 0.3256 C 0 0 0 0 0 0 -0.5439 5.7181 0.5409 C 0 0 0 0 0 0 2.1866 1.8783 -0.6776 N 0 0 0 0 0 0 2.6969 0.6556 -1.1098 C 0 0 0 0 0 0 1.9898 -0.4504 -1.4699 C 0 0 0 0 0 0 0.4705 -0.5859 -1.4079 C 0 0 1 0 0 0 0.2578 -1.6342 -1.1947 H 0 0 0 0 0 0 -0.1371 0.1011 -0.2816 N 0 0 0 0 0 0 -0.2267 -0.2630 -2.7273 C 0 0 0 0 0 0 -1.1582 -1.1786 -3.2624 C 0 0 0 0 0 0 -1.8202 -0.8962 -4.4736 C 0 0 0 0 0 0 -1.5576 0.3060 -5.1569 C 0 0 0 0 0 0 -0.6315 1.2249 -4.6293 C 0 0 0 0 0 0 0.0314 0.9414 -3.4193 C 0 0 0 0 0 0 -2.3703 0.6533 -6.6381 Cl 0 0 0 0 0 0 2.7082 -1.6723 -1.9454 C 0 0 0 0 0 0 2.1540 -2.7461 -2.1862 O 0 0 0 0 0 0 4.2165 -1.5931 -2.1759 C 0 0 0 0 0 0 4.8760 -0.6644 -1.1551 C 0 0 0 0 0 0 4.2210 0.7204 -1.1776 C 0 0 0 0 0 0 -3.2647 4.6319 0.2680 H 0 0 0 0 0 0 -3.6164 3.1314 1.1210 H 0 0 0 0 0 0 -2.7734 4.4329 1.9574 H 0 0 0 0 0 0 -2.2459 1.3376 0.4968 H 0 0 0 0 0 0 1.6348 4.3248 -0.2521 H 0 0 0 0 0 0 -1.3079 6.1416 -0.1115 H 0 0 0 0 0 0 -0.8109 5.9367 1.5751 H 0 0 0 0 0 0 0.3967 6.2253 0.3249 H 0 0 0 0 0 0 2.8775 2.5998 -0.5527 H 0 0 0 0 0 0 -0.9592 -0.3738 0.0525 H 0 0 0 0 0 0 -1.3641 -2.1054 -2.7470 H 0 0 0 0 0 0 -2.5294 -1.6018 -4.8804 H 0 0 0 0 0 0 -0.4313 2.1480 -5.1524 H 0 0 0 0 0 0 0.7371 1.6546 -3.0215 H 0 0 0 0 0 0 4.6423 -2.5946 -2.1115 H 0 0 0 0 0 0 4.3907 -1.2328 -3.1895 H 0 0 0 0 0 0 4.7857 -1.0968 -0.1571 H 0 0 0 0 0 0 5.9436 -0.5789 -1.3591 H 0 0 0 0 0 0 4.6183 1.3237 -0.3595 H 0 0 0 0 0 0 4.4934 1.2292 -2.1039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC04051981 > 12_S_14_11_15_13 > 35.8243 > 7.53126e-05 > 1 > 12_S_14_11_15_13 > 12_S_14_11_15_13 > ZINC04051981-867 $$$$ ZINC04052801 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.6255 -1.2144 -6.2720 C 0 0 0 0 0 0 2.8278 -1.1463 -5.3258 C 0 0 0 0 0 0 2.4500 -0.4749 -4.1356 O 0 0 0 0 0 0 3.3563 -0.3047 -3.1670 C 0 0 0 0 0 0 4.5205 -0.6947 -3.2299 O 0 0 0 0 0 0 2.7407 0.3693 -2.1292 N 0 0 0 0 0 0 3.2509 0.7676 -0.9343 C 0 0 0 0 0 0 2.5338 1.4393 0.0305 C 0 0 0 0 0 0 3.2758 1.7691 1.2328 C 0 0 0 0 0 0 2.9667 2.4330 2.4512 C 0 0 0 0 0 0 3.9654 2.5819 3.4370 C 0 0 0 0 0 0 5.2544 2.0675 3.1962 C 0 0 0 0 0 0 5.6115 1.4312 2.0629 N 0 0 0 0 0 0 4.6237 1.3016 1.1266 C 0 0 0 0 0 0 4.9024 0.4975 -0.4152 S 0 0 0 0 0 0 6.3452 2.2178 4.2345 C 0 0 0 0 0 0 1.5769 2.9853 2.7078 C 0 0 0 0 0 0 1.1791 1.7575 -0.1882 N 0 0 0 0 0 0 0.1021 0.9536 0.1369 C 0 0 0 0 0 0 -1.0383 1.6055 -0.2399 C 0 0 0 0 0 0 -0.6531 2.8465 -0.8204 C 0 0 0 0 0 0 0.7111 2.9157 -0.7808 C 0 0 0 0 0 0 0.7969 -1.7552 -5.8142 H 0 0 0 0 0 0 1.2740 -0.2155 -6.5312 H 0 0 0 0 0 0 1.8894 -1.7270 -7.1970 H 0 0 0 0 0 0 3.6536 -0.6164 -5.8031 H 0 0 0 0 0 0 3.1777 -2.1521 -5.0879 H 0 0 0 0 0 0 1.7708 0.5909 -2.2988 H 0 0 0 0 0 0 3.7500 3.0853 4.3690 H 0 0 0 0 0 0 6.8547 3.1727 4.1064 H 0 0 0 0 0 0 5.9307 2.1785 5.2418 H 0 0 0 0 0 0 7.0845 1.4209 4.1439 H 0 0 0 0 0 0 1.3163 3.7264 1.9520 H 0 0 0 0 0 0 0.8370 2.1855 2.6724 H 0 0 0 0 0 0 1.5074 3.4636 3.6847 H 0 0 0 0 0 0 0.2481 -0.0089 0.6074 H 0 0 0 0 0 0 -2.0437 1.2294 -0.1141 H 0 0 0 0 0 0 -1.3059 3.6065 -1.2259 H 0 0 0 0 0 0 1.3939 3.6828 -1.1193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC04052801 > 1.45525 > 0.000134307 > 1 > ZINC04052801-868 $$$$ ZINC04071033 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 8.0095 -1.2914 -0.7955 C 0 0 0 0 0 0 6.5554 -1.6952 -0.6685 C 0 0 0 0 0 0 6.1263 -2.4616 0.4344 C 0 0 0 0 0 0 4.7729 -2.8338 0.5521 C 0 0 0 0 0 0 3.8380 -2.4400 -0.4269 C 0 0 0 0 0 0 4.2722 -1.6830 -1.5348 C 0 0 0 0 0 0 5.6247 -1.3087 -1.6544 C 0 0 0 0 0 0 2.4415 -2.8572 -0.3069 C 0 0 0 0 0 0 2.0196 -4.1627 -0.3277 C 0 0 0 0 0 0 0.2928 -4.3094 -0.1743 S 0 0 0 0 0 0 0.1203 -2.5814 -0.0660 C 0 0 0 0 0 0 1.3362 -1.9504 -0.1435 C 0 0 0 0 0 0 1.3199 -0.4567 -0.0341 C 0 0 0 0 0 0 2.3564 0.2131 -0.0386 O 0 0 0 0 0 0 0.0703 0.1105 0.0395 N 0 0 0 0 0 0 -1.0926 -0.7159 0.1395 C 0 0 0 0 0 0 -1.1227 -2.0158 0.0838 N 0 0 0 0 0 0 -2.4069 0.0390 0.3110 C 0 0 0 0 0 0 -0.0855 1.4778 0.2147 N 0 0 0 0 0 0 0.1660 2.1579 -0.8607 C 0 0 0 0 0 0 0.0762 3.5402 -0.9476 N 0 0 0 0 0 0 -0.4068 4.3553 0.1598 C 0 0 0 0 0 0 0.5332 4.2507 -2.1330 C 0 0 0 0 0 0 8.5598 -2.0411 -1.3643 H 0 0 0 0 0 0 8.1029 -0.3331 -1.3073 H 0 0 0 0 0 0 8.4739 -1.1939 0.1861 H 0 0 0 0 0 0 6.8304 -2.7653 1.1953 H 0 0 0 0 0 0 4.4486 -3.4186 1.4004 H 0 0 0 0 0 0 3.5631 -1.3814 -2.2913 H 0 0 0 0 0 0 5.9411 -0.7217 -2.5041 H 0 0 0 0 0 0 2.6273 -5.0486 -0.4352 H 0 0 0 0 0 0 -2.5741 0.7218 -0.5217 H 0 0 0 0 0 0 -3.2460 -0.6563 0.3444 H 0 0 0 0 0 0 -2.4061 0.6043 1.2432 H 0 0 0 0 0 0 0.4678 1.6777 -1.7957 H 0 0 0 0 0 0 -1.3374 3.9498 0.5594 H 0 0 0 0 0 0 0.3292 4.3691 0.9648 H 0 0 0 0 0 0 -0.5962 5.3837 -0.1486 H 0 0 0 0 0 0 -0.2948 4.4009 -2.8264 H 0 0 0 0 0 0 0.9417 5.2273 -1.8709 H 0 0 0 0 0 0 1.3176 3.6972 -2.6518 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 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC04071033 > 29.793 > 4.44164e-05 > 1 > ZINC04071033-869 $$$$ ZINC04088324 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 8.9378 -4.4802 -0.6143 C 0 0 0 0 0 0 8.0131 -3.3220 -0.2995 C 0 0 0 0 0 0 8.4866 -2.2228 0.4450 C 0 0 0 0 0 0 7.6290 -1.1445 0.7357 C 0 0 0 0 0 0 6.2902 -1.1321 0.2933 C 0 0 0 0 0 0 5.8318 -2.2532 -0.4599 C 0 0 0 0 0 0 6.6798 -3.3366 -0.7554 C 0 0 0 0 0 0 4.1413 -2.0198 -0.8983 S 0 0 0 0 0 0 4.1904 -0.4612 -0.0686 C 0 0 0 0 0 0 5.3491 -0.1339 0.5179 N 0 0 0 0 0 0 3.0297 0.3475 -0.0104 N 0 0 0 0 0 0 2.8926 1.6277 0.3712 C 0 0 0 0 0 0 3.8139 2.4030 0.6209 O 0 0 0 0 0 0 1.4732 2.1194 0.3495 C 0 0 0 0 0 0 0.4052 1.2890 0.7606 C 0 0 0 0 0 0 -0.9175 1.7709 0.7402 C 0 0 0 0 0 0 -1.1923 3.0887 0.3219 C 0 0 0 0 0 0 -0.1258 3.9325 -0.0763 C 0 0 0 0 0 0 1.1969 3.4436 -0.0517 C 0 0 0 0 0 0 -0.3669 5.3727 -0.5055 C 0 0 0 0 0 0 -1.8325 5.6743 -0.8478 C 0 0 0 0 0 0 -2.7766 5.0938 0.2094 C 0 0 0 0 0 0 -2.6371 3.5677 0.2982 C 0 0 0 0 0 0 9.4417 -4.3123 -1.5667 H 0 0 0 0 0 0 9.6981 -4.5945 0.1592 H 0 0 0 0 0 0 8.3842 -5.4175 -0.6787 H 0 0 0 0 0 0 9.5089 -2.2006 0.7959 H 0 0 0 0 0 0 7.9883 -0.3014 1.3054 H 0 0 0 0 0 0 6.3009 -4.1687 -1.3300 H 0 0 0 0 0 0 2.1763 -0.0881 -0.3161 H 0 0 0 0 0 0 0.5889 0.2833 1.1093 H 0 0 0 0 0 0 -1.7249 1.1251 1.0541 H 0 0 0 0 0 0 2.0145 4.0895 -0.3417 H 0 0 0 0 0 0 -0.0442 6.0167 0.3135 H 0 0 0 0 0 0 0.2696 5.6121 -1.3583 H 0 0 0 0 0 0 -1.9791 6.7500 -0.9496 H 0 0 0 0 0 0 -2.0739 5.2353 -1.8168 H 0 0 0 0 0 0 -2.5351 5.5345 1.1777 H 0 0 0 0 0 0 -3.8111 5.3640 -0.0046 H 0 0 0 0 0 0 -3.1595 3.2005 1.1825 H 0 0 0 0 0 0 -3.1217 3.1079 -0.5638 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 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC04088324 > 1.2089 > 7.7838e-05 > 1 > ZINC04088324-870 $$$$ ZINC04088331 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.5820 -2.4838 0.9136 C 0 0 0 0 0 0 1.3697 -1.6522 0.6756 C 0 0 0 0 0 0 1.4045 -0.5637 -0.1021 N 0 0 0 0 0 0 0.1443 0.0214 -0.1546 C 0 0 0 0 0 0 -0.2139 1.1822 -0.8687 C 0 0 0 0 0 0 -1.5304 1.6793 -0.8425 C 0 0 0 0 0 0 -2.5320 1.0218 -0.0975 C 0 0 0 0 0 0 -2.1921 -0.1430 0.6321 C 0 0 0 0 0 0 -0.8729 -0.6305 0.5979 C 0 0 0 0 0 0 -0.1949 -2.0425 1.4023 S 0 0 0 0 0 0 -3.8340 1.5944 -0.1129 N 0 0 0 0 0 0 -4.9990 1.1022 0.3434 C 0 0 0 0 0 0 -5.1573 -0.0316 0.7932 O 0 0 0 0 0 0 -6.1701 2.0256 0.1688 C 0 0 0 0 0 0 -6.0345 3.4207 0.3530 C 0 0 0 0 0 0 -7.1463 4.2694 0.1927 C 0 0 0 0 0 0 -8.4082 3.7393 -0.1442 C 0 0 0 0 0 0 -8.5570 2.3398 -0.3097 C 0 0 0 0 0 0 -7.4387 1.4956 -0.1484 C 0 0 0 0 0 0 -9.8972 1.7188 -0.6771 C 0 0 0 0 0 0 -11.0907 2.6590 -0.4581 C 0 0 0 0 0 0 -10.7966 4.0607 -1.0012 C 0 0 0 0 0 0 -9.5901 4.6876 -0.2887 C 0 0 0 0 0 0 3.3575 -1.8844 1.3904 H 0 0 0 0 0 0 2.3438 -3.3279 1.5608 H 0 0 0 0 0 0 2.9643 -2.8652 -0.0331 H 0 0 0 0 0 0 0.5479 1.6859 -1.4422 H 0 0 0 0 0 0 -1.7614 2.5716 -1.4066 H 0 0 0 0 0 0 -2.9160 -0.6815 1.2255 H 0 0 0 0 0 0 -3.9234 2.4972 -0.5501 H 0 0 0 0 0 0 -5.0845 3.8510 0.6344 H 0 0 0 0 0 0 -7.0301 5.3335 0.3406 H 0 0 0 0 0 0 -7.5492 0.4270 -0.2729 H 0 0 0 0 0 0 -9.8487 1.4308 -1.7279 H 0 0 0 0 0 0 -10.0419 0.7991 -0.1087 H 0 0 0 0 0 0 -11.9853 2.2429 -0.9223 H 0 0 0 0 0 0 -11.3006 2.7310 0.6100 H 0 0 0 0 0 0 -10.5875 3.9887 -2.0694 H 0 0 0 0 0 0 -11.6693 4.7064 -0.8990 H 0 0 0 0 0 0 -9.2753 5.5878 -0.8178 H 0 0 0 0 0 0 -9.8834 5.0015 0.7138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 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 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC04088331 > -0.135648 > 0.000149627 > 1 > ZINC04088331-871 $$$$ ZINC04094531 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.2293 -2.3474 1.0614 C 0 0 0 0 0 0 6.1766 -1.2724 -0.0344 C 0 0 0 0 0 0 6.4653 -1.8614 -1.4232 C 0 0 0 0 0 0 4.8541 -0.5179 -0.0127 C 0 0 0 0 0 0 4.8358 0.8680 0.2483 C 0 0 0 0 0 0 3.6164 1.5727 0.2680 C 0 0 0 0 0 0 2.3959 0.9000 0.0311 C 0 0 0 0 0 0 2.4171 -0.4884 -0.2373 C 0 0 0 0 0 0 3.6380 -1.1908 -0.2572 C 0 0 0 0 0 0 1.0990 1.6494 0.0541 C 0 0 0 0 0 0 -0.0922 0.9416 0.3203 N 0 0 0 0 0 0 -0.0385 -0.0448 0.5011 H 0 0 0 0 0 0 -1.3219 1.4800 0.3732 C 0 0 0 0 0 0 -2.3190 0.7986 0.6032 O 0 0 0 0 0 0 -1.3509 2.9448 0.1334 C 0 0 0 0 0 0 -2.4618 3.8458 0.1109 C 0 0 0 0 0 0 -2.0624 5.1319 -0.1570 C 0 0 0 0 0 0 -0.3359 5.2513 -0.3849 S 0 0 0 0 0 0 -0.1427 3.5421 -0.1090 C 0 0 0 0 0 0 1.0982 2.9420 -0.1524 N 0 0 0 0 0 0 -2.9670 6.3150 -0.2567 C 0 0 0 0 0 0 -4.4378 5.8909 -0.4196 C 0 0 0 0 0 0 -4.8023 4.7325 0.5309 C 0 0 0 0 0 0 -3.9106 3.4899 0.3187 C 0 0 0 0 0 0 7.2001 -2.8433 1.0786 H 0 0 0 0 0 0 6.0681 -1.9073 2.0461 H 0 0 0 0 0 0 5.4695 -3.1148 0.9128 H 0 0 0 0 0 0 6.9712 -0.5562 0.1812 H 0 0 0 0 0 0 6.4700 -1.0798 -2.1837 H 0 0 0 0 0 0 7.4400 -2.3493 -1.4482 H 0 0 0 0 0 0 5.7186 -2.6008 -1.7127 H 0 0 0 0 0 0 5.7569 1.4017 0.4339 H 0 0 0 0 0 0 3.6246 2.6349 0.4698 H 0 0 0 0 0 0 1.5063 -1.0299 -0.4443 H 0 0 0 0 0 0 3.6384 -2.2508 -0.4662 H 0 0 0 0 0 0 -2.8593 6.9151 0.6474 H 0 0 0 0 0 0 -2.6656 6.9526 -1.0885 H 0 0 0 0 0 0 -5.0965 6.7457 -0.2631 H 0 0 0 0 0 0 -4.6006 5.5597 -1.4461 H 0 0 0 0 0 0 -4.6766 5.0818 1.5566 H 0 0 0 0 0 0 -5.8532 4.4612 0.4275 H 0 0 0 0 0 0 -4.0246 2.8149 1.1677 H 0 0 0 0 0 0 -4.2684 2.9386 -0.5515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 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 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 24 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 19 20 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC04094531 > -0.979581 > 9.50455e-05 > 1 > ZINC04094531-872 $$$$ ZINC04094531 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.2200 -2.4541 0.9898 C 0 0 0 0 0 0 6.1896 -1.2639 0.0195 C 0 0 0 0 0 0 6.5499 -1.6880 -1.4121 C 0 0 0 0 0 0 4.8504 -0.5409 0.0666 C 0 0 0 0 0 0 4.7864 0.8026 0.4941 C 0 0 0 0 0 0 3.5501 1.4767 0.5421 C 0 0 0 0 0 0 2.3638 0.8125 0.1616 C 0 0 0 0 0 0 2.4251 -0.5325 -0.2607 C 0 0 0 0 0 0 3.6620 -1.2046 -0.3092 C 0 0 0 0 0 0 1.0574 1.5299 0.2022 C 0 0 0 0 0 0 -0.0235 0.8834 0.5539 N 0 0 0 0 0 0 1.8488 3.3402 -0.4987 H 0 0 0 0 0 0 -1.2756 1.5233 0.5896 C 0 0 0 0 0 0 -2.3039 0.9321 0.9154 O 0 0 0 0 0 0 -1.3344 2.9790 0.2072 C 0 0 0 0 0 0 -2.4473 3.8807 0.1518 C 0 0 0 0 0 0 -2.0671 5.1353 -0.2701 C 0 0 0 0 0 0 -0.3544 5.2376 -0.6062 S 0 0 0 0 0 0 -0.1653 3.5705 -0.1623 C 0 0 0 0 0 0 1.0198 2.8679 -0.1714 N 0 0 0 0 0 0 -2.9827 6.3020 -0.4430 C 0 0 0 0 0 0 -4.4569 5.8634 -0.4892 C 0 0 0 0 0 0 -4.7677 4.8136 0.5959 C 0 0 0 0 0 0 -3.8830 3.5544 0.4727 C 0 0 0 0 0 0 7.1996 -2.9325 0.9952 H 0 0 0 0 0 0 6.0063 -2.1304 2.0090 H 0 0 0 0 0 0 5.4836 -3.2123 0.7226 H 0 0 0 0 0 0 6.9576 -0.5623 0.3489 H 0 0 0 0 0 0 6.5682 -0.8264 -2.0802 H 0 0 0 0 0 0 7.5352 -2.1531 -1.4481 H 0 0 0 0 0 0 5.8323 -2.4034 -1.8142 H 0 0 0 0 0 0 5.6849 1.3224 0.7934 H 0 0 0 0 0 0 3.5180 2.4992 0.8879 H 0 0 0 0 0 0 1.5215 -1.0508 -0.5490 H 0 0 0 0 0 0 3.6922 -2.2340 -0.6344 H 0 0 0 0 0 0 -2.8346 6.9906 0.3896 H 0 0 0 0 0 0 -2.7275 6.8532 -1.3488 H 0 0 0 0 0 0 -5.1117 6.7299 -0.3917 H 0 0 0 0 0 0 -4.6683 5.4251 -1.4656 H 0 0 0 0 0 0 -4.5928 5.2701 1.5711 H 0 0 0 0 0 0 -5.8215 4.5341 0.5752 H 0 0 0 0 0 0 -3.9513 2.9785 1.3962 H 0 0 0 0 0 0 -4.2849 2.9126 -0.3122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 2 0 0 0 16 24 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 19 20 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC04094531 > -1.35233 > 7.58597e-05 > 1 > ZINC04094531-873 $$$$ ZINC04095181 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.0487 1.5577 0.1290 C 0 0 0 0 0 0 -0.0809 0.0195 0.1104 C 0 0 0 0 0 0 0.4735 -0.5354 1.4400 C 0 0 0 0 0 0 -1.5893 -0.3040 0.0395 C 0 0 0 0 0 0 0.6596 -0.5737 -1.1366 C 0 0 2 0 0 0 0.1294 -0.2075 -2.0178 H 0 0 0 0 0 0 0.6051 -2.1238 -1.2355 C 0 0 0 0 0 0 1.1761 -2.6673 -2.5610 C 0 0 0 0 0 0 2.4725 -2.0077 -2.9359 C 0 0 0 0 0 0 2.8743 -0.8345 -2.3508 C 0 0 0 0 0 0 4.4019 -0.2735 -2.9824 S 0 0 0 0 0 0 4.5082 -1.6430 -4.0535 C 0 0 0 0 0 0 3.4136 -2.4615 -3.9131 C 0 0 0 0 0 0 3.3680 -3.6710 -4.7851 C 0 0 0 0 0 0 2.4521 -4.4905 -4.7800 O 0 0 0 0 0 0 4.4293 -3.8024 -5.6003 N 0 0 0 0 0 0 4.4370 -4.6060 -6.2037 H 0 0 0 0 0 0 5.4904 -2.8813 -5.6365 C 0 0 0 0 0 0 5.5836 -1.8059 -4.9040 N 0 0 0 0 0 0 6.5380 -3.3081 -6.6626 C 0 0 0 0 0 0 7.7291 -2.3658 -6.7706 C 0 0 0 0 0 0 7.7051 -1.2916 -7.6868 C 0 0 0 0 0 0 8.8107 -0.4256 -7.7920 C 0 0 0 0 0 0 9.9460 -0.6299 -6.9847 C 0 0 0 0 0 0 9.9753 -1.7006 -6.0708 C 0 0 0 0 0 0 8.8706 -2.5676 -5.9643 C 0 0 0 0 0 0 2.1242 -0.0826 -1.3012 C 0 0 0 0 0 0 1.0755 1.8814 0.3006 H 0 0 0 0 0 0 -0.2848 1.9977 -0.8117 H 0 0 0 0 0 0 -0.5520 1.9999 0.9247 H 0 0 0 0 0 0 -0.0441 -0.0964 2.2937 H 0 0 0 0 0 0 0.3460 -1.6150 1.5169 H 0 0 0 0 0 0 1.5335 -0.3190 1.5682 H 0 0 0 0 0 0 -2.0237 0.0175 -0.9078 H 0 0 0 0 0 0 -1.7925 -1.3682 0.1522 H 0 0 0 0 0 0 -2.1413 0.1991 0.8344 H 0 0 0 0 0 0 1.1887 -2.5481 -0.4184 H 0 0 0 0 0 0 -0.4077 -2.5042 -1.1181 H 0 0 0 0 0 0 0.4494 -2.5071 -3.3580 H 0 0 0 0 0 0 1.3014 -3.7475 -2.4808 H 0 0 0 0 0 0 6.9025 -4.3043 -6.4092 H 0 0 0 0 0 0 6.0669 -3.3894 -7.6429 H 0 0 0 0 0 0 6.8372 -1.1209 -8.3073 H 0 0 0 0 0 0 8.7863 0.3987 -8.4900 H 0 0 0 0 0 0 10.7924 0.0369 -7.0634 H 0 0 0 0 0 0 10.8446 -1.8546 -5.4480 H 0 0 0 0 0 0 8.9026 -3.3820 -5.2549 H 0 0 0 0 0 0 2.1408 0.9787 -1.5491 H 0 0 0 0 0 0 2.6670 -0.1861 -0.3629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 13 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 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC04095181 > 5_R_2_27_7_6 > 9.22015 > 9.50091e-05 > 1 > 5_R_2_27_7_6 > 5_R_2_27_7_6 > ZINC04095181-874 $$$$ ZINC04095181 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.2643 1.4828 -0.1395 C 0 0 0 0 0 0 0.0029 -0.0188 0.0995 C 0 0 0 0 0 0 0.8662 -0.1667 1.3707 C 0 0 0 0 0 0 -1.3665 -0.6829 0.3615 C 0 0 0 0 0 0 0.6828 -0.6578 -1.1593 C 0 0 2 0 0 0 -0.0450 -0.5980 -1.9709 H 0 0 0 0 0 0 1.0141 -2.1682 -1.0096 C 0 0 0 0 0 0 1.5052 -2.8147 -2.3205 C 0 0 0 0 0 0 2.5177 -1.9648 -3.0350 C 0 0 0 0 0 0 2.6883 -0.6375 -2.7171 C 0 0 0 0 0 0 3.9104 0.1335 -3.7011 S 0 0 0 0 0 0 4.1811 -1.3596 -4.5426 C 0 0 0 0 0 0 3.3849 -2.3760 -4.0998 C 0 0 0 0 0 0 3.5324 -3.7215 -4.7747 C 0 0 0 0 0 0 2.8241 -4.6638 -4.4239 O 0 0 0 0 0 0 4.4904 -3.8494 -5.7983 N 0 0 0 0 0 0 5.7263 -0.8045 -5.8130 H 0 0 0 0 0 0 5.1998 -2.8085 -6.1318 C 0 0 0 0 0 0 5.0909 -1.5494 -5.5611 N 0 0 0 0 0 0 6.2407 -2.9014 -7.2386 C 0 0 0 0 0 0 7.5720 -2.2711 -6.8497 C 0 0 0 0 0 0 8.0209 -1.1025 -7.5025 C 0 0 0 0 0 0 9.2476 -0.5145 -7.1378 C 0 0 0 0 0 0 10.0324 -1.0928 -6.1216 C 0 0 0 0 0 0 9.5917 -2.2617 -5.4719 C 0 0 0 0 0 0 8.3659 -2.8510 -5.8363 C 0 0 0 0 0 0 1.9342 0.1095 -1.6662 C 0 0 0 0 0 0 0.6587 2.0581 -0.2126 H 0 0 0 0 0 0 -0.8311 1.6463 -1.0570 H 0 0 0 0 0 0 -0.8379 1.9215 0.6779 H 0 0 0 0 0 0 0.3815 0.2990 2.2295 H 0 0 0 0 0 0 1.0318 -1.2116 1.6328 H 0 0 0 0 0 0 1.8424 0.3051 1.2651 H 0 0 0 0 0 0 -2.0007 -0.6571 -0.5254 H 0 0 0 0 0 0 -1.2725 -1.7233 0.6704 H 0 0 0 0 0 0 -1.9084 -0.1745 1.1599 H 0 0 0 0 0 0 1.7996 -2.2825 -0.2624 H 0 0 0 0 0 0 0.1613 -2.7382 -0.6459 H 0 0 0 0 0 0 0.6522 -2.9850 -2.9782 H 0 0 0 0 0 0 1.9161 -3.7996 -2.0969 H 0 0 0 0 0 0 6.4137 -3.9493 -7.4893 H 0 0 0 0 0 0 5.8444 -2.4332 -8.1401 H 0 0 0 0 0 0 7.4299 -0.6526 -8.2876 H 0 0 0 0 0 0 9.5895 0.3789 -7.6402 H 0 0 0 0 0 0 10.9743 -0.6426 -5.8429 H 0 0 0 0 0 0 10.1941 -2.7080 -4.6939 H 0 0 0 0 0 0 8.0322 -3.7474 -5.3320 H 0 0 0 0 0 0 1.6440 1.0816 -2.0648 H 0 0 0 0 0 0 2.6163 0.3084 -0.8409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC04095181 > 5_R_2_27_7_6 > 9.34275 > 8.82731e-05 > 1 > 5_R_2_27_7_6 > 5_R_2_27_7_6 > ZINC04095181-875 $$$$ ZINC04109062 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.3718 1.5350 0.0069 C 0 0 0 0 0 0 0.0461 0.0388 0.1699 C 0 0 0 0 0 0 -1.4453 -0.3843 0.0093 C 0 0 0 0 0 0 -2.2860 0.2333 1.1503 C 0 0 0 0 0 0 -1.9758 0.1604 -1.3388 C 0 0 0 0 0 0 -1.5413 -1.9542 0.0132 C 0 0 2 0 0 0 -1.0254 -2.2968 -0.8859 H 0 0 0 0 0 0 -2.9855 -2.5222 -0.1010 C 0 0 0 0 0 0 -3.0251 -4.0514 -0.2954 C 0 0 0 0 0 0 -2.0942 -4.7699 0.6388 C 0 0 0 0 0 0 -1.0953 -4.1005 1.3055 C 0 0 0 0 0 0 -0.1437 -5.1604 2.3267 S 0 0 0 0 0 0 -1.1079 -6.5242 1.8488 C 0 0 0 0 0 0 -2.0754 -6.1656 0.9597 C 0 0 0 0 0 0 -2.9337 -7.2758 0.4969 C 0 0 0 0 0 0 -2.9124 -8.4491 0.9839 N 0 0 0 0 0 0 -2.0821 -8.6994 2.1859 C 0 0 1 0 0 0 -1.6887 -9.7143 2.1144 H 0 0 0 0 0 0 -0.9092 -7.8231 2.3044 N 0 0 0 0 0 0 -2.9251 -8.6604 3.4663 C 0 0 0 0 0 0 -4.2404 -9.1612 3.4910 C 0 0 0 0 0 0 -4.9669 -9.0972 4.6903 C 0 0 0 0 0 0 -4.3493 -8.5391 5.8215 C 0 0 0 0 0 0 -3.0304 -8.0701 5.7046 C 0 0 0 0 0 0 -2.3259 -8.1299 4.5593 N 0 0 0 0 0 0 -3.7429 -7.0079 -0.5758 O 0 0 0 0 0 0 -0.8050 -2.6393 1.1991 C 0 0 0 0 0 0 1.4264 1.7150 0.2166 H 0 0 0 0 0 0 0.1906 1.8867 -1.0082 H 0 0 0 0 0 0 -0.2004 2.1583 0.6927 H 0 0 0 0 0 0 0.6577 -0.5175 -0.5422 H 0 0 0 0 0 0 0.4036 -0.2520 1.1579 H 0 0 0 0 0 0 -2.2568 1.3221 1.1276 H 0 0 0 0 0 0 -3.3377 -0.0410 1.0770 H 0 0 0 0 0 0 -1.9330 -0.0738 2.1342 H 0 0 0 0 0 0 -1.4088 -0.2370 -2.1813 H 0 0 0 0 0 0 -3.0245 -0.0782 -1.5045 H 0 0 0 0 0 0 -1.9205 1.2471 -1.3905 H 0 0 0 0 0 0 -3.5290 -2.2876 0.8144 H 0 0 0 0 0 0 -3.5462 -2.0669 -0.9140 H 0 0 0 0 0 0 -4.0497 -4.3987 -0.1609 H 0 0 0 0 0 0 -2.7557 -4.2910 -1.3246 H 0 0 0 0 0 0 -0.7020 -7.7952 3.3006 H 0 0 0 0 0 0 -4.6804 -9.5811 2.5983 H 0 0 0 0 0 0 -5.9797 -9.4691 4.7416 H 0 0 0 0 0 0 -4.8735 -8.4705 6.7628 H 0 0 0 0 0 0 -2.5259 -7.6369 6.5557 H 0 0 0 0 0 0 -4.1459 -7.8429 -0.7518 H 0 0 0 0 0 0 0.2726 -2.5083 1.1022 H 0 0 0 0 0 0 -1.0878 -2.1706 2.1407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC04109062 > 6_R_3_27_8_7 > 17_R_16_19_20_18 > -42.8318 > 5.6964e-05 > 1 > 6_R_3_27_8_7 > 17_R_16_19_20_18 > 6_R_3_27_8_7 > 17_R_16_19_20_18 > ZINC04109062-876 $$$$ ZINC04110134 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.2603 3.5783 -0.4028 C 0 0 0 0 0 0 -3.2081 2.8838 -1.2849 C 0 0 0 0 0 0 -2.9507 3.6903 -2.5680 C 0 0 0 0 0 0 -1.8987 2.5650 -0.5253 C 0 0 1 0 0 0 -1.1131 3.7655 0.0340 C 0 0 0 0 0 0 -0.3759 3.1369 1.2153 C 0 0 0 0 0 0 -0.7942 1.6595 1.1119 C 0 0 1 0 0 0 -2.1283 1.8293 0.6644 O 0 0 0 0 0 0 -0.1817 0.9490 -0.1079 C 0 0 1 0 0 0 -0.4073 -0.1178 -0.0562 H 0 0 0 0 0 0 -0.9604 1.5904 -1.2583 C 0 0 0 0 0 0 1.2185 1.1870 -0.2012 O 0 0 0 0 0 0 2.0040 0.3042 -0.8220 C 0 0 0 0 0 0 1.6053 -0.7259 -1.3600 O 0 0 0 0 0 0 3.3042 0.7719 -0.7383 N 0 0 0 0 0 0 4.4997 0.1860 -1.2372 C 0 0 0 0 0 0 5.7164 0.7991 -0.8674 C 0 0 0 0 0 0 6.9458 0.2854 -1.3237 C 0 0 0 0 0 0 6.9694 -0.8468 -2.1593 C 0 0 0 0 0 0 5.7630 -1.4632 -2.5394 C 0 0 0 0 0 0 4.5326 -0.9507 -2.0831 C 0 0 0 0 0 0 5.7944 -2.8471 -3.5687 Cl 0 0 0 0 0 0 -0.7076 0.8701 2.4212 C 0 0 0 0 0 0 -3.9588 4.5851 -0.1170 H 0 0 0 0 0 0 -5.2133 3.6605 -0.9256 H 0 0 0 0 0 0 -4.4409 3.0124 0.5119 H 0 0 0 0 0 0 -3.6440 1.9292 -1.5836 H 0 0 0 0 0 0 -2.2663 3.1677 -3.2366 H 0 0 0 0 0 0 -3.8772 3.8562 -3.1184 H 0 0 0 0 0 0 -2.5191 4.6665 -2.3461 H 0 0 0 0 0 0 -0.4360 4.1928 -0.7062 H 0 0 0 0 0 0 -1.7669 4.5610 0.3884 H 0 0 0 0 0 0 0.7034 3.2824 1.1712 H 0 0 0 0 0 0 -0.7331 3.5720 2.1492 H 0 0 0 0 0 0 -0.3219 2.0955 -1.9835 H 0 0 0 0 0 0 -1.5242 0.8217 -1.7873 H 0 0 0 0 0 0 3.3891 1.6338 -0.2250 H 0 0 0 0 0 0 5.7185 1.6691 -0.2265 H 0 0 0 0 0 0 7.8716 0.7600 -1.0329 H 0 0 0 0 0 0 7.9103 -1.2437 -2.5118 H 0 0 0 0 0 0 3.6315 -1.4498 -2.4036 H 0 0 0 0 0 0 0.3280 0.7605 2.7430 H 0 0 0 0 0 0 -1.2590 1.3688 3.2182 H 0 0 0 0 0 0 -1.1293 -0.1281 2.3030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC04110134 > 4_S_8_2_11_5 > 7_R_8_9_6_23 > 9_R_12_7_11_10 > 13.829 > 7.04592e-05 > 1 > 4_S_8_2_11_5 > 7_R_8_9_6_23 > 9_R_12_7_11_10 > 4_S_8_2_11_5 > 7_R_8_9_6_23 > 9_R_12_7_11_10 > ZINC04110134-877 $$$$ ZINC04116574 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 3.0391 0.2012 2.2799 C 0 0 0 0 0 0 2.0151 0.7637 1.4842 C 0 0 0 0 0 0 1.6196 0.0635 0.3342 C 0 0 0 0 0 0 2.2052 -1.1329 -0.0230 C 0 0 0 0 0 0 3.2236 -1.7142 0.7489 C 0 0 0 0 0 0 3.6307 -1.0408 1.9301 C 0 0 0 0 0 0 4.6952 -1.5285 2.7366 N 0 0 0 0 0 0 4.8317 -2.7555 3.3141 C 0 0 0 0 0 0 3.6381 -3.9339 3.3223 S 0 0 0 0 0 0 6.0747 -2.8040 3.8725 N 0 0 0 0 0 0 6.7141 -3.7534 4.5927 C 0 0 0 0 0 0 6.2441 -4.8339 4.9428 O 0 0 0 0 0 0 8.1649 -3.3888 4.9953 C 0 0 0 0 0 0 9.0275 -3.1153 3.7294 C 0 0 0 0 0 0 10.4688 -2.7383 4.1349 C 0 0 0 0 0 0 11.1068 -3.9038 4.9180 C 0 0 0 0 0 0 10.2761 -4.1774 6.1880 C 0 0 0 0 0 0 8.8325 -4.5503 5.7892 C 0 0 0 0 0 0 10.2552 -2.9171 7.0766 C 0 0 0 0 0 0 9.6176 -1.7524 6.2918 C 0 0 0 0 0 0 10.4444 -1.4728 5.0185 C 0 0 0 0 0 0 8.1709 -2.1236 5.9000 C 0 0 0 0 0 0 1.6482 -1.5852 -1.1750 O 0 0 0 0 0 0 0.6679 -0.6420 -1.5238 C 0 0 0 0 0 0 0.6739 0.3981 -0.5792 O 0 0 0 0 0 0 3.3562 0.7248 3.1697 H 0 0 0 0 0 0 1.5488 1.7012 1.7479 H 0 0 0 0 0 0 3.6695 -2.6503 0.4458 H 0 0 0 0 0 0 5.3804 -0.8303 2.9700 H 0 0 0 0 0 0 6.6606 -2.0047 3.7202 H 0 0 0 0 0 0 9.0420 -3.9985 3.0877 H 0 0 0 0 0 0 8.6066 -2.3108 3.1259 H 0 0 0 0 0 0 11.0587 -2.5430 3.2382 H 0 0 0 0 0 0 12.1369 -3.6631 5.1846 H 0 0 0 0 0 0 11.1533 -4.7992 4.2963 H 0 0 0 0 0 0 10.7230 -5.0041 6.7421 H 0 0 0 0 0 0 8.2525 -4.7828 6.6843 H 0 0 0 0 0 0 8.8391 -5.4644 5.1925 H 0 0 0 0 0 0 9.6953 -3.1097 7.9930 H 0 0 0 0 0 0 11.2682 -2.6564 7.3866 H 0 0 0 0 0 0 9.6062 -0.8604 6.9197 H 0 0 0 0 0 0 11.4614 -1.1825 5.2870 H 0 0 0 0 0 0 10.0233 -0.6310 4.4674 H 0 0 0 0 0 0 7.7081 -1.2739 5.3976 H 0 0 0 0 0 0 7.5780 -2.3029 6.7992 H 0 0 0 0 0 0 -0.3116 -1.1218 -1.5325 H 0 0 0 0 0 0 0.8814 -0.2402 -2.5150 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC04116574 > 56.5417 > 9.10179e-05 > 1 > ZINC04116574-878 $$$$ ZINC04116931 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.9323 5.0376 -0.2194 C 0 0 0 0 0 0 5.9203 3.9538 -0.6195 C 0 0 1 0 0 0 6.2187 3.5595 -1.5924 H 0 0 0 0 0 0 5.9320 2.7704 0.3712 C 0 0 0 0 0 0 4.9805 1.6329 -0.0476 C 0 0 0 0 0 0 3.6481 2.1423 -0.5304 C 0 0 0 0 0 0 3.4518 3.4654 -0.8562 C 0 0 0 0 0 0 1.8459 3.8466 -1.4055 S 0 0 0 0 0 0 1.3518 2.1752 -1.2111 C 0 0 0 0 0 0 2.4319 1.3674 -0.7395 C 0 0 0 0 0 0 2.0984 -0.0010 -0.5797 C 0 0 0 0 0 0 0.8523 -0.4267 -0.8606 N 0 0 0 0 0 0 -0.0535 0.4475 -1.2882 C 0 0 0 0 0 0 0.0899 1.7520 -1.4964 N 0 0 0 0 0 0 3.0134 -0.8996 -0.1680 N 0 0 0 0 0 0 3.0791 -2.2406 -0.0657 C 0 0 0 0 0 0 2.0001 -3.0034 0.4282 C 0 0 0 0 0 0 2.1070 -4.4027 0.5441 C 0 0 0 0 0 0 3.3035 -5.0633 0.1721 C 0 0 0 0 0 0 4.3795 -4.2941 -0.3114 C 0 0 0 0 0 0 4.2732 -2.8952 -0.4280 C 0 0 0 0 0 0 3.4964 -6.4247 0.2520 O 0 0 0 0 0 0 2.4202 -7.2264 0.7165 C 0 0 0 0 0 0 4.4969 4.5305 -0.7688 C 0 0 0 0 0 0 7.9437 4.6330 -0.1694 H 0 0 0 0 0 0 6.9415 5.8528 -0.9437 H 0 0 0 0 0 0 6.6963 5.4630 0.7567 H 0 0 0 0 0 0 5.6263 3.1383 1.3519 H 0 0 0 0 0 0 6.9418 2.3775 0.4959 H 0 0 0 0 0 0 4.8548 0.9555 0.7977 H 0 0 0 0 0 0 5.4534 1.0531 -0.8415 H 0 0 0 0 0 0 -1.0335 0.0435 -1.4957 H 0 0 0 0 0 0 3.9158 -0.4563 -0.1253 H 0 0 0 0 0 0 1.0803 -2.5197 0.7224 H 0 0 0 0 0 0 1.2541 -4.9434 0.9227 H 0 0 0 0 0 0 5.2970 -4.7866 -0.5973 H 0 0 0 0 0 0 5.1166 -2.3369 -0.8059 H 0 0 0 0 0 0 1.5461 -7.1335 0.0705 H 0 0 0 0 0 0 2.7233 -8.2733 0.7117 H 0 0 0 0 0 0 2.1436 -6.9682 1.7395 H 0 0 0 0 0 0 4.2674 5.1650 0.0882 H 0 0 0 0 0 0 4.4475 5.1757 -1.6468 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 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC04116931 > 2_S_24_4_1_3 > -34.6483 > 8.43311e-05 > 1 > 2_S_24_4_1_3 > 2_S_24_4_1_3 > ZINC04116931-879 $$$$ ZINC04125398 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 1.3789 5.8412 -0.7472 C 0 0 0 0 0 0 0.7724 4.4320 -0.8118 C 0 0 2 0 0 0 0.4280 4.2623 -1.8335 H 0 0 0 0 0 0 -0.4618 4.3008 0.1079 C 0 0 0 0 0 0 -1.1368 2.9164 0.0151 C 0 0 0 0 0 0 -0.1413 1.7870 -0.0073 C 0 0 0 0 0 0 1.1965 2.0127 -0.2409 C 0 0 0 0 0 0 2.1379 0.5354 -0.2351 S 0 0 0 0 0 0 0.7107 -0.3983 0.0948 C 0 0 0 0 0 0 -0.3985 0.3885 0.1724 C 0 0 0 0 0 0 -1.6625 -0.3350 0.4294 C 0 0 0 0 0 0 -1.7456 -1.5783 0.6812 N 0 0 0 0 0 0 -0.5164 -2.3813 0.8226 C 0 0 1 0 0 0 -0.6668 -3.3390 0.3218 H 0 0 0 0 0 0 0.6991 -1.7799 0.2522 N 0 0 0 0 0 0 -0.2153 -2.6083 2.2804 C 0 0 0 0 0 0 0.4708 -1.7761 3.1307 C 0 0 0 0 0 0 0.5361 -2.3280 4.4027 N 0 0 0 0 0 0 -0.1300 -3.5428 4.3993 C 0 0 0 0 0 0 -0.6183 -3.7368 3.0735 C 0 0 0 0 0 0 -1.3515 -4.9216 2.8202 C 0 0 0 0 0 0 -1.5823 -5.8721 3.8361 C 0 0 0 0 0 0 -1.0842 -5.6576 5.1350 C 0 0 0 0 0 0 -0.3557 -4.4876 5.4180 C 0 0 0 0 0 0 1.1907 -1.7240 5.5454 C 0 0 0 0 0 0 -2.8124 0.4033 0.3409 O 0 0 0 0 0 0 1.8210 3.3462 -0.4890 C 0 0 0 0 0 0 2.2267 5.9350 -1.4267 H 0 0 0 0 0 0 0.6469 6.5981 -1.0306 H 0 0 0 0 0 0 1.7301 6.0786 0.2576 H 0 0 0 0 0 0 -0.1417 4.4624 1.1382 H 0 0 0 0 0 0 -1.1936 5.0798 -0.1087 H 0 0 0 0 0 0 -1.7439 2.8740 -0.8898 H 0 0 0 0 0 0 -1.8293 2.8045 0.8498 H 0 0 0 0 0 0 1.5473 -2.3269 0.2997 H 0 0 0 0 0 0 0.9206 -0.8201 2.9075 H 0 0 0 0 0 0 -1.7436 -5.0936 1.8293 H 0 0 0 0 0 0 -2.1463 -6.7684 3.6174 H 0 0 0 0 0 0 -1.2636 -6.3878 5.9119 H 0 0 0 0 0 0 0.0276 -4.3108 6.4107 H 0 0 0 0 0 0 0.4608 -1.5536 6.3374 H 0 0 0 0 0 0 1.9702 -2.3905 5.9158 H 0 0 0 0 0 0 1.6416 -0.7708 5.2679 H 0 0 0 0 0 0 -3.4825 -0.2384 0.5154 H 0 0 0 0 0 0 2.3842 3.6319 0.4003 H 0 0 0 0 0 0 2.5463 3.2745 -1.3004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04125398 > 2_R_27_4_1_3 > 13_R_12_15_16_14 > -3.30129 > 6.74836e-05 > 1 > 2_R_27_4_1_3 > 13_R_12_15_16_14 > 2_R_27_4_1_3 > 13_R_12_15_16_14 > ZINC04125398-880 $$$$ ZINC04138117 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.2718 8.0208 -0.2746 C 0 0 0 0 0 0 3.2131 6.5043 -0.2456 C 0 0 0 0 0 0 1.9621 5.8622 -0.1393 C 0 0 0 0 0 0 1.8807 4.4578 -0.1123 C 0 0 0 0 0 0 3.0504 3.6750 -0.1977 C 0 0 0 0 0 0 4.3021 4.3172 -0.2956 C 0 0 0 0 0 0 4.3921 5.7255 -0.3235 C 0 0 0 0 0 0 5.7557 6.3836 -0.4388 C 0 0 0 0 0 0 3.0110 2.3290 -0.1510 N 0 0 0 0 0 0 2.2599 1.3576 -0.7044 C 0 0 0 0 0 0 2.6459 -0.0088 -0.6456 C 0 0 0 0 0 0 3.7962 -0.7200 -0.0857 C 0 0 0 0 0 0 3.6565 -2.0868 -0.2644 C 0 0 0 0 0 0 2.2120 -2.5566 -1.1151 S 0 0 0 0 0 0 1.7082 -0.8910 -1.2637 C 0 0 0 0 0 0 0.5507 -0.5429 -1.8894 N 0 0 0 0 0 0 0.3549 0.7701 -1.8707 C 0 0 0 0 0 0 1.1191 1.7101 -1.3266 N 0 0 0 0 0 0 4.5604 -3.1809 0.2183 C 0 0 0 0 0 0 5.0995 -2.9342 1.6328 C 0 0 0 0 0 0 6.3089 -1.9859 1.6684 C 0 0 0 0 0 0 6.2674 -0.8416 0.6400 C 0 0 0 0 0 0 4.9546 -0.0437 0.6166 C 0 0 0 0 0 0 3.7246 8.3675 -1.2036 H 0 0 0 0 0 0 2.2759 8.4590 -0.2050 H 0 0 0 0 0 0 3.8611 8.3965 0.5619 H 0 0 0 0 0 0 1.0525 6.4409 -0.0772 H 0 0 0 0 0 0 0.9128 3.9866 -0.0247 H 0 0 0 0 0 0 5.2051 3.7285 -0.3586 H 0 0 0 0 0 0 5.8091 6.9937 -1.3407 H 0 0 0 0 0 0 5.9456 7.0218 0.4243 H 0 0 0 0 0 0 6.5543 5.6432 -0.4893 H 0 0 0 0 0 0 3.8573 1.9299 0.2166 H 0 0 0 0 0 0 -0.5462 1.1187 -2.3537 H 0 0 0 0 0 0 5.3765 -3.3392 -0.4873 H 0 0 0 0 0 0 4.0017 -4.1177 0.2295 H 0 0 0 0 0 0 5.4015 -3.8841 2.0755 H 0 0 0 0 0 0 4.2962 -2.5550 2.2666 H 0 0 0 0 0 0 7.2188 -2.5623 1.4964 H 0 0 0 0 0 0 6.4048 -1.5757 2.6746 H 0 0 0 0 0 0 6.4912 -1.2107 -0.3619 H 0 0 0 0 0 0 7.0832 -0.1589 0.8813 H 0 0 0 0 0 0 5.1872 0.8898 0.1061 H 0 0 0 0 0 0 4.6724 0.2307 1.6342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC04138117 > -31.227 > 7.23184e-05 > 1 > ZINC04138117-881 $$$$ ZINC04140359 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -4.8896 -2.2138 3.9523 C 0 0 0 0 0 0 -3.4947 -2.6475 4.2869 C 0 0 0 0 0 0 -2.3247 -2.3455 3.6287 C 0 0 0 0 0 0 -1.2683 -2.9746 4.3772 C 0 0 0 0 0 0 0.1410 -3.0334 4.2513 C 0 0 0 0 0 0 0.9333 -3.7557 5.1664 C 0 0 0 0 0 0 0.3288 -4.4397 6.2371 C 0 0 0 0 0 0 -1.0694 -4.3993 6.3896 C 0 0 0 0 0 0 -1.8544 -3.6749 5.4696 C 0 0 0 0 0 0 -3.2243 -3.4693 5.3813 N 0 0 0 0 0 0 -4.2169 -4.0107 6.2941 C 0 0 0 0 0 0 -2.1915 -1.4987 2.3917 C 0 0 2 0 0 0 -3.1704 -1.3360 1.9392 H 0 0 0 0 0 0 -1.4120 -2.3107 1.4509 N 0 0 0 0 0 0 -0.6678 -1.6049 0.5139 C 0 0 0 0 0 0 -0.3146 -0.2960 0.6573 C 0 0 0 0 0 0 0.4659 0.2244 -0.4271 C 0 0 0 0 0 0 0.6771 -0.7437 -1.3843 C 0 0 0 0 0 0 -0.0545 -2.2792 -0.9643 S 0 0 0 0 0 0 1.4315 -0.5487 -2.6576 C 0 0 0 0 0 0 1.5882 0.9434 -2.9968 C 0 0 0 0 0 0 1.9995 1.7601 -1.7565 C 0 0 0 0 0 0 0.9924 1.6281 -0.5930 C 0 0 0 0 0 0 -0.8029 0.3502 1.8979 C 0 0 0 0 0 0 -1.6017 -0.1904 2.7261 N 0 0 0 0 0 0 -0.3033 1.5947 2.1734 O 0 0 0 0 0 0 -4.8913 -1.2780 3.3941 H 0 0 0 0 0 0 -5.3950 -2.9685 3.3498 H 0 0 0 0 0 0 -5.4813 -2.0439 4.8516 H 0 0 0 0 0 0 0.6027 -2.5075 3.4283 H 0 0 0 0 0 0 2.0071 -3.7824 5.0444 H 0 0 0 0 0 0 0.9372 -4.9921 6.9395 H 0 0 0 0 0 0 -1.5355 -4.9189 7.2113 H 0 0 0 0 0 0 -5.0902 -4.3536 5.7391 H 0 0 0 0 0 0 -3.8112 -4.8597 6.8434 H 0 0 0 0 0 0 -4.5192 -3.2407 7.0041 H 0 0 0 0 0 0 -1.7050 -3.2678 1.3118 H 0 0 0 0 0 0 2.4168 -1.0050 -2.5560 H 0 0 0 0 0 0 0.9332 -1.0687 -3.4765 H 0 0 0 0 0 0 2.3094 1.0727 -3.8044 H 0 0 0 0 0 0 0.6370 1.3281 -3.3673 H 0 0 0 0 0 0 2.1414 2.8106 -2.0119 H 0 0 0 0 0 0 2.9709 1.3958 -1.4192 H 0 0 0 0 0 0 0.1540 2.3032 -0.7675 H 0 0 0 0 0 0 1.4723 1.9727 0.3230 H 0 0 0 0 0 0 -0.6807 1.7851 3.0177 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 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 46 1 0 0 0 M END > ZINC04140359 > 12_R_25_14_3_13 > 3.24528 > 8.62155e-05 > 1 > 12_R_25_14_3_13 > 12_R_25_14_3_13 > ZINC04140359-882 $$$$ ZINC04148995 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -8.2428 2.3885 -2.7052 C 0 0 0 0 0 0 -7.8987 0.9299 -2.4311 C 0 0 0 0 0 0 -7.8014 0.0653 -3.5410 C 0 0 0 0 0 0 -7.4431 -1.2814 -3.3728 C 0 0 0 0 0 0 -7.1582 -1.7814 -2.0895 C 0 0 0 0 0 0 -7.2591 -0.9246 -0.9674 C 0 0 0 0 0 0 -7.6525 0.4347 -1.1166 C 0 0 0 0 0 0 -7.8090 1.3126 0.0899 C 0 0 0 0 0 0 -6.9365 1.5546 0.9895 N 0 0 0 0 0 0 -5.6683 0.9568 1.0043 C 0 0 0 0 0 0 -4.5532 1.7954 1.2061 C 0 0 0 0 0 0 -3.2461 1.2689 1.2845 C 0 0 0 0 0 0 -3.0518 -0.1242 1.1430 C 0 0 0 0 0 0 -4.1568 -0.9758 0.9544 C 0 0 0 0 0 0 -5.4583 -0.4437 0.8968 C 0 0 0 0 0 0 -6.8124 -1.5387 0.6294 S 0 0 0 0 0 0 -2.0841 2.1978 1.4772 C 0 0 0 0 0 0 -2.0838 3.3313 1.0030 O 0 0 0 0 0 0 -1.0943 1.7281 2.2441 N 0 0 0 0 0 0 0.0995 2.4907 2.5791 C 0 0 0 0 0 0 -9.1794 1.9316 0.2791 C 0 0 0 0 0 0 -6.7371 -3.2329 -1.9359 C 0 0 0 0 0 0 -7.6330 3.0608 -2.1004 H 0 0 0 0 0 0 -8.0596 2.6457 -3.7488 H 0 0 0 0 0 0 -9.2948 2.5826 -2.4967 H 0 0 0 0 0 0 -7.9941 0.4349 -4.5383 H 0 0 0 0 0 0 -7.3700 -1.9232 -4.2389 H 0 0 0 0 0 0 -4.7013 2.8619 1.3045 H 0 0 0 0 0 0 -2.0587 -0.5482 1.1661 H 0 0 0 0 0 0 -4.0089 -2.0401 0.8471 H 0 0 0 0 0 0 -1.2092 0.8087 2.6396 H 0 0 0 0 0 0 -0.1648 3.4019 3.1182 H 0 0 0 0 0 0 0.7656 1.9006 3.2083 H 0 0 0 0 0 0 0.6416 2.7750 1.6758 H 0 0 0 0 0 0 -9.1504 2.9942 0.0400 H 0 0 0 0 0 0 -9.9211 1.4444 -0.3539 H 0 0 0 0 0 0 -9.5002 1.8221 1.3154 H 0 0 0 0 0 0 -5.7272 -3.2934 -1.5294 H 0 0 0 0 0 0 -7.4132 -3.7550 -1.2582 H 0 0 0 0 0 0 -6.7480 -3.7580 -2.8910 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 22 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 17 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 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 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC04148995 > 17.7654 > 5.83244e-05 > 1 > ZINC04148995-883 $$$$ ZINC04148996 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.6712 0.2628 -2.7405 C 0 0 0 0 0 0 4.2936 1.7206 -2.5107 C 0 0 0 0 0 0 4.2106 2.5570 -3.6432 C 0 0 0 0 0 0 3.8236 3.9003 -3.5168 C 0 0 0 0 0 0 3.4952 4.4249 -2.2539 C 0 0 0 0 0 0 3.5814 3.5967 -1.1093 C 0 0 0 0 0 0 4.0031 2.2419 -1.2154 C 0 0 0 0 0 0 4.1429 1.3956 0.0155 C 0 0 0 0 0 0 3.2509 1.1585 0.8971 N 0 0 0 0 0 0 1.9722 1.7326 0.8638 C 0 0 0 0 0 0 0.8674 0.8782 1.0556 C 0 0 0 0 0 0 -0.4506 1.3820 1.0864 C 0 0 0 0 0 0 -0.6662 2.7675 0.9064 C 0 0 0 0 0 0 0.4278 3.6350 0.7272 C 0 0 0 0 0 0 1.7398 3.1261 0.7172 C 0 0 0 0 0 0 3.0807 4.2396 0.4599 S 0 0 0 0 0 0 -1.6007 0.4368 1.2704 C 0 0 0 0 0 0 -1.5678 -0.7046 0.8162 O 0 0 0 0 0 0 -2.6161 0.9111 2.0050 N 0 0 0 0 0 0 -3.8250 0.1725 2.3530 C 0 0 0 0 0 0 -4.3284 0.6273 3.7297 C 0 0 0 0 0 0 -4.8961 0.3602 1.2679 C 0 0 0 0 0 0 5.5187 0.8070 0.2558 C 0 0 0 0 0 0 3.0439 5.8715 -2.1463 C 0 0 0 0 0 0 4.0575 -0.4065 -2.1363 H 0 0 0 0 0 0 4.5210 -0.0223 -3.7822 H 0 0 0 0 0 0 5.7205 0.0932 -2.4995 H 0 0 0 0 0 0 4.4367 2.1678 -4.6258 H 0 0 0 0 0 0 3.7623 4.5201 -4.3997 H 0 0 0 0 0 0 1.0319 -0.1828 1.1834 H 0 0 0 0 0 0 -1.6672 3.1730 0.8926 H 0 0 0 0 0 0 0.2636 4.6935 0.5905 H 0 0 0 0 0 0 -2.5054 1.8409 2.3756 H 0 0 0 0 0 0 -3.5858 -0.8916 2.4205 H 0 0 0 0 0 0 -4.5964 1.6843 3.7333 H 0 0 0 0 0 0 -5.2127 0.0621 4.0267 H 0 0 0 0 0 0 -3.5706 0.4697 4.4983 H 0 0 0 0 0 0 -4.5417 0.0002 0.3009 H 0 0 0 0 0 0 -5.8001 -0.1997 1.5093 H 0 0 0 0 0 0 -5.1745 1.4081 1.1526 H 0 0 0 0 0 0 5.5153 -0.2613 0.0415 H 0 0 0 0 0 0 6.2682 1.2930 -0.3688 H 0 0 0 0 0 0 5.8093 0.9468 1.2973 H 0 0 0 0 0 0 2.0224 5.9225 -1.7685 H 0 0 0 0 0 0 3.6919 6.4220 -1.4636 H 0 0 0 0 0 0 3.0711 6.3741 -3.1131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 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 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC04148996 > 19.3791 > 0.000103154 > 1 > ZINC04148996-884 $$$$ ZINC04153187 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.3479 -2.7506 -0.8317 C 0 0 0 0 0 0 1.5268 -2.0626 -0.1105 C 0 0 0 0 0 0 2.8238 -2.6247 -0.7323 C 0 0 0 0 0 0 1.4896 -2.4618 1.3803 C 0 0 0 0 0 0 1.4574 -0.5104 -0.3128 C 0 0 2 0 0 0 1.5981 -0.3285 -1.3800 H 0 0 0 0 0 0 2.5933 0.2782 0.3957 C 0 0 0 0 0 0 2.6133 1.7759 0.0285 C 0 0 0 0 0 0 1.2418 2.3894 0.0491 C 0 0 0 0 0 0 0.1084 1.6100 0.0524 C 0 0 0 0 0 0 -1.3623 2.5637 0.0645 S 0 0 0 0 0 0 -0.4351 4.0327 0.0727 C 0 0 0 0 0 0 0.9037 3.7810 0.0502 C 0 0 0 0 0 0 1.7616 4.9859 0.0383 C 0 0 0 0 0 0 1.3328 6.1716 0.2095 N 0 0 0 0 0 0 -0.0878 6.3634 0.5779 C 0 0 1 0 0 0 -0.4293 7.2924 0.1192 H 0 0 0 0 0 0 -0.9816 5.3117 0.0752 N 0 0 0 0 0 0 -0.2235 6.5085 2.0686 C 0 0 0 0 0 0 0.6229 6.9388 3.0536 C 0 0 0 0 0 0 -0.0959 6.8491 4.2782 C 0 0 0 0 0 0 -1.3343 6.3746 3.9518 C 0 0 0 0 0 0 -1.4309 6.1663 2.6102 O 0 0 0 0 0 0 3.0868 4.7837 -0.2453 O 0 0 0 0 0 0 0.0802 0.1167 0.0370 C 0 0 0 0 0 0 0.2988 -2.4611 -1.8822 H 0 0 0 0 0 0 0.4387 -3.8370 -0.7991 H 0 0 0 0 0 0 -0.6117 -2.5071 -0.3753 H 0 0 0 0 0 0 3.7165 -2.2968 -0.2012 H 0 0 0 0 0 0 2.8362 -3.7150 -0.7076 H 0 0 0 0 0 0 2.9306 -2.3250 -1.7756 H 0 0 0 0 0 0 0.5834 -2.1183 1.8779 H 0 0 0 0 0 0 1.5219 -3.5457 1.4963 H 0 0 0 0 0 0 2.3403 -2.0620 1.9318 H 0 0 0 0 0 0 2.4557 0.1974 1.4742 H 0 0 0 0 0 0 3.5748 -0.1398 0.1808 H 0 0 0 0 0 0 3.2802 2.3002 0.7134 H 0 0 0 0 0 0 3.0442 1.8964 -0.9660 H 0 0 0 0 0 0 -1.9199 5.3826 0.4445 H 0 0 0 0 0 0 1.6385 7.2716 2.8984 H 0 0 0 0 0 0 0.2489 7.0996 5.2709 H 0 0 0 0 0 0 -2.2225 6.1394 4.5206 H 0 0 0 0 0 0 3.4338 5.6611 -0.2637 H 0 0 0 0 0 0 -0.2531 -0.2229 1.0165 H 0 0 0 0 0 0 -0.6760 -0.2135 -0.6752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 39 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC04153187 > 5_R_2_25_7_6 > 16_R_15_18_19_17 > -2.63164 > 8.17643e-05 > 1 > 5_R_2_25_7_6 > 16_R_15_18_19_17 > 5_R_2_25_7_6 > 16_R_15_18_19_17 > ZINC04153187-885 $$$$ ZINC04157771 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -6.9955 1.8994 0.4665 C 0 0 0 0 0 0 -5.5389 2.2646 0.6596 C 0 0 0 0 0 0 -5.0876 2.7918 1.8945 C 0 0 0 0 0 0 -3.7598 3.1223 2.0631 C 0 0 0 0 0 0 -2.9115 2.9205 0.9853 N 0 0 0 0 0 0 -1.5372 3.1536 0.8625 C 0 0 0 0 0 0 -1.2647 2.7581 -0.4442 C 0 0 0 0 0 0 -3.3923 2.4195 -0.1425 C 0 0 0 0 0 0 -4.6703 2.0897 -0.3353 N 0 0 0 0 0 0 -0.0510 2.7690 -1.2570 C 0 0 0 0 0 0 0.5764 3.9913 -1.5789 C 0 0 0 0 0 0 1.7479 4.0028 -2.3617 C 0 0 0 0 0 0 2.2944 2.7931 -2.8302 C 0 0 0 0 0 0 1.6679 1.5717 -2.5176 C 0 0 0 0 0 0 0.4960 1.5586 -1.7350 C 0 0 0 0 0 0 3.7285 2.8067 -3.7849 Cl 0 0 0 0 0 0 -0.7183 3.6854 1.8718 N 0 0 0 0 0 0 0.7096 3.3981 1.9019 C 0 0 0 0 0 0 0.9830 1.9009 2.1511 C 0 0 0 0 0 0 2.4920 1.6147 2.1911 C 0 0 0 0 0 0 3.1955 2.4785 3.2496 C 0 0 0 0 0 0 2.9100 3.9717 3.0246 C 0 0 0 0 0 0 1.3995 4.2514 2.9795 C 0 0 0 0 0 0 -3.2620 3.6809 3.3880 C 0 0 0 0 0 0 -7.6323 2.7729 0.6095 H 0 0 0 0 0 0 -7.1749 1.5135 -0.5381 H 0 0 0 0 0 0 -7.2965 1.1320 1.1802 H 0 0 0 0 0 0 -5.7963 2.9322 2.7095 H 0 0 0 0 0 0 0.1704 4.9250 -1.2154 H 0 0 0 0 0 0 2.2335 4.9380 -2.6023 H 0 0 0 0 0 0 2.0946 0.6461 -2.8776 H 0 0 0 0 0 0 0.0339 0.6124 -1.4927 H 0 0 0 0 0 0 -1.0571 4.0841 2.7374 H 0 0 0 0 0 0 1.1509 3.6808 0.9478 H 0 0 0 0 0 0 0.5321 1.5892 3.0944 H 0 0 0 0 0 0 0.5300 1.2863 1.3738 H 0 0 0 0 0 0 2.9281 1.8111 1.2103 H 0 0 0 0 0 0 2.6673 0.5584 2.3991 H 0 0 0 0 0 0 4.2712 2.2973 3.2239 H 0 0 0 0 0 0 2.8603 2.1861 4.2458 H 0 0 0 0 0 0 3.3709 4.2952 2.0901 H 0 0 0 0 0 0 3.3754 4.5617 3.8154 H 0 0 0 0 0 0 1.2380 5.3122 2.7819 H 0 0 0 0 0 0 0.9687 4.0468 3.9608 H 0 0 0 0 0 0 -2.8597 4.6862 3.2578 H 0 0 0 0 0 0 -4.0679 3.7466 4.1197 H 0 0 0 0 0 0 -2.4904 3.0381 3.8143 H 0 0 0 0 0 0 -2.4339 2.2963 -1.0417 N 0 3 0 0 0 0 -2.5390 1.9596 -1.9883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 10 1 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 48 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04157771 > 42.5143 > 0.000147398 > 1 > ZINC04157771-886 $$$$ ZINC04168605 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.2617 5.3668 0.9799 C 0 0 0 0 0 0 -4.1468 6.2008 1.1880 C 0 0 0 0 0 0 -2.8544 5.7423 0.8667 C 0 0 0 0 0 0 -2.6696 4.4492 0.3355 C 0 0 0 0 0 0 -3.7920 3.6148 0.1232 C 0 0 0 0 0 0 -5.0849 4.0750 0.4484 C 0 0 0 0 0 0 -3.6016 2.2247 -0.4548 C 0 0 0 0 0 0 -2.2845 2.1051 -1.2335 C 0 0 0 0 0 0 -1.1482 2.5823 -0.4443 N 0 0 0 0 0 0 -1.2605 3.9736 0.0019 C 0 0 0 0 0 0 -0.0418 1.8317 -0.2081 C 0 0 0 0 0 0 1.2387 2.4298 -0.2441 C 0 0 0 0 0 0 2.4304 1.6998 0.0029 C 0 0 0 0 0 0 2.3073 0.3031 0.2778 C 0 0 0 0 0 0 1.0324 -0.2920 0.3312 C 0 0 0 0 0 0 -0.1309 0.4530 0.0959 C 0 0 0 0 0 0 -1.3288 -0.1744 0.1875 F 0 0 0 0 0 0 3.4527 -0.5896 0.4872 N 0 3 0 0 0 0 4.1061 -0.9244 -0.4952 O 0 0 0 0 0 0 3.6490 -0.9974 1.6272 O 0 5 0 0 0 0 3.6162 2.3772 -0.0250 N 0 0 0 0 0 0 3.8293 3.6693 -0.6781 C 0 0 0 0 0 0 5.3231 3.9700 -0.5891 C 0 0 0 0 0 0 5.7262 3.2677 0.6963 C 0 0 0 0 0 0 4.8459 2.0210 0.6847 C 0 0 0 0 0 0 -6.2529 5.7173 1.2282 H 0 0 0 0 0 0 -4.2828 7.1917 1.5962 H 0 0 0 0 0 0 -2.0032 6.3864 1.0319 H 0 0 0 0 0 0 -5.9442 3.4391 0.2917 H 0 0 0 0 0 0 -4.4410 1.9745 -1.1041 H 0 0 0 0 0 0 -3.6108 1.5080 0.3673 H 0 0 0 0 0 0 -2.3479 2.7250 -2.1291 H 0 0 0 0 0 0 -2.1424 1.0862 -1.5928 H 0 0 0 0 0 0 -0.6465 4.1196 0.8921 H 0 0 0 0 0 0 -0.8558 4.6254 -0.7734 H 0 0 0 0 0 0 1.2959 3.4820 -0.4683 H 0 0 0 0 0 0 0.9475 -1.3451 0.5526 H 0 0 0 0 0 0 3.4875 3.6589 -1.7144 H 0 0 0 0 0 0 3.2720 4.4408 -0.1445 H 0 0 0 0 0 0 5.5433 5.0379 -0.5839 H 0 0 0 0 0 0 5.8432 3.5202 -1.4361 H 0 0 0 0 0 0 5.4760 3.8913 1.5557 H 0 0 0 0 0 0 6.7905 3.0353 0.7442 H 0 0 0 0 0 0 4.6481 1.6689 1.6986 H 0 0 0 0 0 0 5.3626 1.2283 0.1422 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 10 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 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC04168605 > 58.734 > 8.47797e-05 > 1 > ZINC04168605-887 $$$$ ZINC04168609 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.5963 5.8588 2.0906 C 0 0 0 0 0 0 -3.3709 6.5075 2.3344 C 0 0 0 0 0 0 -2.1738 5.9653 1.8277 C 0 0 0 0 0 0 -2.1951 4.7733 1.0747 C 0 0 0 0 0 0 -3.4283 4.1259 0.8272 C 0 0 0 0 0 0 -4.6254 4.6691 1.3381 C 0 0 0 0 0 0 -3.4597 2.8471 0.0108 C 0 0 0 0 0 0 -2.2238 2.7137 -0.8892 C 0 0 0 0 0 0 -0.9858 2.9064 -0.1332 N 0 0 0 0 0 0 -0.8856 4.2028 0.5430 C 0 0 0 0 0 0 0.0331 2.0091 -0.1336 C 0 0 0 0 0 0 1.3717 2.4622 -0.1614 C 0 0 0 0 0 0 2.4597 1.5628 -0.1601 C 0 0 0 0 0 0 2.2090 0.1632 -0.1359 C 0 0 0 0 0 0 0.8754 -0.2900 -0.0875 C 0 0 0 0 0 0 -0.2009 0.6119 -0.0859 C 0 0 0 0 0 0 -1.4581 0.1109 -0.0118 F 0 0 0 0 0 0 3.2834 -0.8448 -0.1567 N 0 3 0 0 0 0 3.2059 -1.7628 0.6541 O 0 0 0 0 0 0 4.1622 -0.7547 -1.0080 O 0 5 0 0 0 0 3.7047 2.0874 -0.1558 N 0 0 0 0 0 0 4.4932 2.0676 1.0774 C 0 0 0 0 0 0 5.7137 3.0050 1.0965 C 0 0 0 0 0 0 5.3923 4.4673 0.7425 C 0 0 0 0 0 0 5.4357 4.7386 -0.7697 C 0 0 0 0 0 0 4.3319 4.0340 -1.5728 C 0 0 0 0 0 0 4.3246 2.5057 -1.4113 C 0 0 0 0 0 0 -5.5144 6.2732 2.4809 H 0 0 0 0 0 0 -3.3489 7.4202 2.9120 H 0 0 0 0 0 0 -1.2368 6.4666 2.0211 H 0 0 0 0 0 0 -5.5687 4.1753 1.1547 H 0 0 0 0 0 0 -4.3656 2.8159 -0.5952 H 0 0 0 0 0 0 -3.5080 2.0024 0.6990 H 0 0 0 0 0 0 -2.2642 3.4868 -1.6581 H 0 0 0 0 0 0 -2.2412 1.7665 -1.4275 H 0 0 0 0 0 0 -0.1988 4.1199 1.3869 H 0 0 0 0 0 0 -0.4530 4.9276 -0.1479 H 0 0 0 0 0 0 1.5798 3.5204 -0.1847 H 0 0 0 0 0 0 0.6739 -1.3500 -0.0513 H 0 0 0 0 0 0 3.8358 2.3333 1.9070 H 0 0 0 0 0 0 4.8277 1.0473 1.2706 H 0 0 0 0 0 0 6.5041 2.6213 0.4505 H 0 0 0 0 0 0 6.1309 2.9762 2.1038 H 0 0 0 0 0 0 6.1343 5.1084 1.2198 H 0 0 0 0 0 0 4.4280 4.7595 1.1603 H 0 0 0 0 0 0 6.4113 4.4495 -1.1624 H 0 0 0 0 0 0 5.3555 5.8131 -0.9380 H 0 0 0 0 0 0 4.4856 4.2665 -2.6272 H 0 0 0 0 0 0 3.3572 4.4502 -1.3203 H 0 0 0 0 0 0 5.3333 2.0986 -1.4952 H 0 0 0 0 0 0 3.7649 2.0667 -2.2392 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 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 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC04168609 > 52.3647 > 8.12102e-05 > 1 > ZINC04168609-888 $$$$ ZINC04181499 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -1.7616 9.0742 -4.4086 C 0 0 0 0 0 0 -2.0658 9.9179 -3.3274 C 0 0 0 0 0 0 -2.2164 9.3462 -2.0497 C 0 0 0 0 0 0 -2.5216 10.1608 -0.9412 C 0 0 0 0 0 0 -2.6704 9.5832 0.3310 C 0 0 0 0 0 0 -2.5155 8.1952 0.4994 C 0 0 0 0 0 0 -2.2085 7.3723 -0.6131 C 0 0 0 0 0 0 -2.0562 7.9427 -1.8993 C 0 0 0 0 0 0 -1.7626 7.1430 -2.9536 N 0 0 0 0 0 0 -1.6203 7.6975 -4.1718 C 0 0 0 0 0 0 -2.0327 5.9599 -0.5440 N 0 0 0 0 0 0 -2.1030 5.1092 0.4905 C 0 0 0 0 0 0 -2.3542 5.4633 1.6404 O 0 0 0 0 0 0 -1.8514 3.6101 0.1976 C 0 0 0 0 0 0 -1.5464 3.3206 -1.3042 C 0 0 0 0 0 0 -1.3069 1.8112 -1.5210 C 0 0 0 0 0 0 -0.1047 1.3520 -0.6701 C 0 0 0 0 0 0 -0.4069 1.6109 0.8203 C 0 0 0 0 0 0 -0.6475 3.1194 1.0470 C 0 0 0 0 0 0 -1.6647 0.8210 1.2383 C 0 0 0 0 0 0 -2.8636 1.2838 0.3844 C 0 0 0 0 0 0 -2.5676 1.0240 -1.1072 C 0 0 0 0 0 0 -3.1051 2.7922 0.6109 C 0 0 0 0 0 0 -3.1074 10.7543 1.9149 Br 0 0 0 0 0 0 -1.6374 9.4717 -5.4065 H 0 0 0 0 0 0 -2.1804 10.9815 -3.4796 H 0 0 0 0 0 0 -2.6439 11.2278 -1.0526 H 0 0 0 0 0 0 -2.6385 7.7942 1.4933 H 0 0 0 0 0 0 -1.3865 7.0224 -4.9827 H 0 0 0 0 0 0 -1.8184 5.5532 -1.4465 H 0 0 0 0 0 0 -0.6652 3.8749 -1.6322 H 0 0 0 0 0 0 -2.3746 3.6472 -1.9355 H 0 0 0 0 0 0 -1.0952 1.6257 -2.5749 H 0 0 0 0 0 0 0.0936 0.2922 -0.8365 H 0 0 0 0 0 0 0.7991 1.8836 -0.9711 H 0 0 0 0 0 0 0.4412 1.2858 1.4242 H 0 0 0 0 0 0 -0.8271 3.3067 2.1074 H 0 0 0 0 0 0 0.2506 3.6833 0.7907 H 0 0 0 0 0 0 -1.8733 0.9757 2.2979 H 0 0 0 0 0 0 -1.4996 -0.2497 1.1113 H 0 0 0 0 0 0 -3.7539 0.7272 0.6798 H 0 0 0 0 0 0 -3.4197 1.3219 -1.7197 H 0 0 0 0 0 0 -2.4221 -0.0428 -1.2829 H 0 0 0 0 0 0 -3.9754 3.1205 0.0409 H 0 0 0 0 0 0 -3.3486 2.9709 1.6600 H 0 0 0 0 0 0 1 10 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 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC04181499 > 1.82123 > 0.000130171 > 1 > ZINC04181499-889 $$$$ ZINC04184670 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -0.6359 2.5909 -3.3221 C 0 0 0 0 0 0 -2.0417 2.6336 -3.3766 C 0 0 0 0 0 0 -2.8003 2.3286 -2.2302 C 0 0 0 0 0 0 -2.1576 1.9774 -1.0249 C 0 0 0 0 0 0 -0.7440 1.9426 -0.9695 C 0 0 0 0 0 0 0.0115 2.2463 -2.1205 C 0 0 0 0 0 0 -0.0319 1.5752 0.3209 C 0 0 0 0 0 0 -0.9535 1.6666 1.5485 C 0 0 0 0 0 0 -2.2416 1.0050 1.2904 N 0 0 0 0 0 0 -2.9986 1.6538 0.2018 C 0 0 0 0 0 0 -2.5365 -0.2593 1.7326 C 0 0 0 0 0 0 -1.3783 -1.3784 2.2118 S 0 0 0 0 0 0 -3.8883 -0.3562 1.8709 N 0 0 0 0 0 0 -4.7065 -1.3734 2.2083 C 0 0 0 0 0 0 -4.3550 -2.5281 2.4410 O 0 0 0 0 0 0 -6.2182 -1.0392 2.2793 C 0 0 0 0 0 0 -6.5418 0.4513 1.9456 C 0 0 0 0 0 0 -8.0613 0.7047 2.0393 C 0 0 0 0 0 0 -8.5491 0.3967 3.4700 C 0 0 0 0 0 0 -8.2581 -1.0816 3.8001 C 0 0 0 0 0 0 -6.7394 -1.3450 3.7105 C 0 0 0 0 0 0 -8.9978 -1.9911 2.7971 C 0 0 0 0 0 0 -8.5068 -1.6789 1.3682 C 0 0 0 0 0 0 -8.7986 -0.2020 1.0322 C 0 0 0 0 0 0 -6.9882 -1.9428 1.2770 C 0 0 0 0 0 0 -0.0531 2.8225 -4.2018 H 0 0 0 0 0 0 -2.5376 2.8993 -4.2988 H 0 0 0 0 0 0 -3.8786 2.3643 -2.2834 H 0 0 0 0 0 0 1.0910 2.2148 -2.0853 H 0 0 0 0 0 0 0.3508 0.5588 0.2182 H 0 0 0 0 0 0 0.8346 2.2227 0.4594 H 0 0 0 0 0 0 -0.4530 1.2898 2.4414 H 0 0 0 0 0 0 -1.1609 2.7173 1.7538 H 0 0 0 0 0 0 -3.4267 2.5833 0.5787 H 0 0 0 0 0 0 -3.8304 1.0412 -0.1478 H 0 0 0 0 0 0 -4.3812 0.4948 1.6720 H 0 0 0 0 0 0 -6.0272 1.1231 2.6351 H 0 0 0 0 0 0 -6.2030 0.7057 0.9400 H 0 0 0 0 0 0 -8.2716 1.7491 1.8044 H 0 0 0 0 0 0 -9.6178 0.5987 3.5567 H 0 0 0 0 0 0 -8.0556 1.0504 4.1906 H 0 0 0 0 0 0 -8.6045 -1.3025 4.8107 H 0 0 0 0 0 0 -6.5331 -2.3831 3.9792 H 0 0 0 0 0 0 -6.2118 -0.7357 4.4459 H 0 0 0 0 0 0 -8.8217 -3.0408 3.0369 H 0 0 0 0 0 0 -10.0754 -1.8377 2.8697 H 0 0 0 0 0 0 -9.0291 -2.3222 0.6587 H 0 0 0 0 0 0 -9.8725 -0.0125 1.0689 H 0 0 0 0 0 0 -8.4837 0.0244 0.0126 H 0 0 0 0 0 0 -6.6397 -1.7648 0.2585 H 0 0 0 0 0 0 -6.7894 -2.9970 1.4810 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 10 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 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 M END > ZINC04184670 > 43.5063 > 9.68975e-05 > 1 > ZINC04184670-890 $$$$ ZINC04224211 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.3543 1.2854 0.7366 C 0 0 0 0 0 0 -0.9600 1.7902 0.7305 C 0 0 0 0 0 0 -1.2149 3.1169 0.3280 C 0 0 0 0 0 0 -0.1367 3.9464 -0.0688 C 0 0 0 0 0 0 1.1775 3.4346 -0.0586 C 0 0 0 0 0 0 1.4336 2.1017 0.3266 C 0 0 0 0 0 0 2.8446 1.5861 0.3331 C 0 0 0 0 0 0 3.7798 2.3396 0.5972 O 0 0 0 0 0 0 2.9578 0.3079 -0.0593 N 0 0 0 0 0 0 4.1075 -0.5111 -0.1347 C 0 0 0 0 0 0 5.3097 -0.1807 0.3488 N 0 0 0 0 0 0 6.2477 -1.1925 0.1447 C 0 0 0 0 0 0 5.7420 -2.3001 -0.4839 C 0 0 0 0 0 0 4.0516 -2.1136 -0.8629 S 0 0 0 0 0 0 6.5371 -3.5188 -0.8154 C 0 0 0 0 0 0 8.0530 -3.2415 -0.7309 C 0 0 0 0 0 0 8.4247 -2.3972 0.5107 C 0 0 0 0 0 0 7.6795 -1.0439 0.5612 C 0 0 0 0 0 0 -0.3558 5.3950 -0.4812 C 0 0 0 0 0 0 -1.8182 5.7254 -0.8100 C 0 0 0 0 0 0 -2.7650 5.1501 0.2477 C 0 0 0 0 0 0 -2.6513 3.6210 0.3195 C 0 0 0 0 0 0 0.5229 0.2731 1.0736 H 0 0 0 0 0 0 -1.7762 1.1551 1.0434 H 0 0 0 0 0 0 2.0043 4.0693 -0.3476 H 0 0 0 0 0 0 2.0963 -0.1206 -0.3494 H 0 0 0 0 0 0 6.2735 -4.3113 -0.1142 H 0 0 0 0 0 0 6.2763 -3.8843 -1.8093 H 0 0 0 0 0 0 8.6080 -4.1802 -0.7420 H 0 0 0 0 0 0 8.3622 -2.6936 -1.6223 H 0 0 0 0 0 0 8.1616 -2.9710 1.4003 H 0 0 0 0 0 0 9.5014 -2.2333 0.5613 H 0 0 0 0 0 0 7.7478 -0.6147 1.5613 H 0 0 0 0 0 0 8.1719 -0.3366 -0.1068 H 0 0 0 0 0 0 -0.0163 6.0247 0.3422 H 0 0 0 0 0 0 0.2789 5.6324 -1.3359 H 0 0 0 0 0 0 -1.9469 6.8045 -0.8994 H 0 0 0 0 0 0 -2.0739 5.3009 -1.7818 H 0 0 0 0 0 0 -2.5092 5.5762 1.2189 H 0 0 0 0 0 0 -3.7960 5.4403 0.0438 H 0 0 0 0 0 0 -3.1738 3.2534 1.2035 H 0 0 0 0 0 0 -3.1496 3.1787 -0.5439 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 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 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 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC04224211 > 3.96811 > 0.000144545 > 1 > ZINC04224211-891 $$$$ ZINC04224215 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.2700 1.3109 1.0269 C 0 0 0 0 0 0 -0.1570 0.9956 0.0174 C 0 0 2 0 0 0 0.2308 0.0021 0.2498 H 0 0 0 0 0 0 1.0309 1.9820 0.1557 C 0 0 0 0 0 0 2.1987 1.6661 -0.8044 C 0 0 0 0 0 0 1.6959 1.3126 -2.1687 C 0 0 0 0 0 0 0.3952 0.9834 -2.4429 C 0 0 0 0 0 0 0.1689 0.5921 -4.1257 S 0 0 0 0 0 0 1.8832 0.9000 -4.3857 C 0 0 0 0 0 0 2.5372 1.2716 -3.2803 N 0 0 0 0 0 0 2.4702 0.7842 -5.6664 N 0 0 0 0 0 0 3.7629 0.8453 -6.0207 C 0 0 0 0 0 0 4.7171 0.8870 -5.2462 O 0 0 0 0 0 0 3.9933 0.7328 -7.5010 C 0 0 0 0 0 0 3.1237 1.3551 -8.4261 C 0 0 0 0 0 0 3.3613 1.2443 -9.8093 C 0 0 0 0 0 0 4.4736 0.5231 -10.2885 C 0 0 0 0 0 0 5.3589 -0.0899 -9.3674 C 0 0 0 0 0 0 5.1157 0.0267 -7.9830 C 0 0 0 0 0 0 6.5911 -0.8522 -9.8332 C 0 0 0 0 0 0 6.5545 -1.2284 -11.3209 C 0 0 0 0 0 0 6.1016 -0.0429 -12.1787 C 0 0 0 0 0 0 4.6876 0.4122 -11.7916 C 0 0 0 0 0 0 -0.7016 0.9506 -1.4313 C 0 0 0 0 0 0 -1.6916 2.3025 0.8588 H 0 0 0 0 0 0 -2.0825 0.5873 0.9543 H 0 0 0 0 0 0 -0.8941 1.2793 2.0501 H 0 0 0 0 0 0 0.6682 2.9871 -0.0641 H 0 0 0 0 0 0 1.3984 2.0088 1.1819 H 0 0 0 0 0 0 2.8841 2.5129 -0.8531 H 0 0 0 0 0 0 2.7755 0.8297 -0.4089 H 0 0 0 0 0 0 1.8325 0.6260 -6.4268 H 0 0 0 0 0 0 2.2777 1.9347 -8.0866 H 0 0 0 0 0 0 2.6874 1.7221 -10.5058 H 0 0 0 0 0 0 5.7971 -0.4282 -7.2769 H 0 0 0 0 0 0 7.4594 -0.2215 -9.6383 H 0 0 0 0 0 0 6.7171 -1.7501 -9.2270 H 0 0 0 0 0 0 7.5337 -1.5863 -11.6405 H 0 0 0 0 0 0 5.8591 -2.0562 -11.4663 H 0 0 0 0 0 0 6.7984 0.7838 -12.0335 H 0 0 0 0 0 0 6.1372 -0.2957 -13.2387 H 0 0 0 0 0 0 4.4658 1.3695 -12.2649 H 0 0 0 0 0 0 3.9582 -0.3020 -12.1756 H 0 0 0 0 0 0 -1.3176 0.0619 -1.5734 H 0 0 0 0 0 0 -1.3534 1.8076 -1.6054 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 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 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 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC04224215 > 2_R_24_4_1_3 > 2.92374 > 8.18474e-05 > 1 > 2_R_24_4_1_3 > 2_R_24_4_1_3 > ZINC04224215-892 $$$$ ZINC04240014 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -0.0084 4.8560 3.3978 C 0 0 0 0 0 0 -0.9014 4.1496 2.5680 C 0 0 0 0 0 0 -0.4803 3.6609 1.3082 C 0 0 0 0 0 0 0.8504 3.8966 0.8930 C 0 0 0 0 0 0 1.7414 4.6028 1.7227 C 0 0 0 0 0 0 1.3150 5.0819 2.9748 C 0 0 0 0 0 0 3.6375 4.9281 1.1106 Br 0 0 0 0 0 0 -1.3811 2.9468 0.4732 N 0 0 0 0 0 0 -1.1060 2.1676 -0.6315 C 0 0 0 0 0 0 -2.2989 1.6915 -1.0905 C 0 0 0 0 0 0 -3.3021 2.2166 -0.2128 C 0 0 0 0 0 0 -2.7114 2.9636 0.7184 N 0 0 0 0 0 0 -4.8263 2.0610 -0.1798 C 0 0 0 0 0 0 -5.4658 2.6151 -1.4818 C 0 0 0 0 0 0 -6.9988 2.4338 -1.4575 C 0 0 0 0 0 0 -7.3413 0.9368 -1.2960 C 0 0 0 0 0 0 -6.7601 0.4167 0.0365 C 0 0 0 0 0 0 -5.2243 0.5749 0.0291 C 0 0 0 0 0 0 -7.3548 1.2179 1.2113 C 0 0 0 0 0 0 -6.9935 2.7059 1.0363 C 0 0 0 0 0 0 -7.5934 3.2332 -0.2816 C 0 0 0 0 0 0 -5.4575 2.8632 1.0032 C 0 0 0 0 0 0 -2.4034 0.8088 -2.2734 C 0 0 0 0 0 0 -3.4365 0.3356 -2.7369 O 0 0 0 0 0 0 -0.3410 5.2239 4.3576 H 0 0 0 0 0 0 -1.9151 3.9822 2.9047 H 0 0 0 0 0 0 1.2064 3.5522 -0.0646 H 0 0 0 0 0 0 2.0040 5.6235 3.6064 H 0 0 0 0 0 0 -0.1025 2.0094 -0.9958 H 0 0 0 0 0 0 -5.2143 3.6699 -1.5984 H 0 0 0 0 0 0 -5.0692 2.1185 -2.3630 H 0 0 0 0 0 0 -7.4197 2.8023 -2.3938 H 0 0 0 0 0 0 -6.9373 0.3648 -2.1329 H 0 0 0 0 0 0 -8.4222 0.7922 -1.3186 H 0 0 0 0 0 0 -7.0127 -0.6377 0.1544 H 0 0 0 0 0 0 -4.8108 -0.0608 -0.7490 H 0 0 0 0 0 0 -4.8043 0.2069 0.9660 H 0 0 0 0 0 0 -8.4376 1.0914 1.2483 H 0 0 0 0 0 0 -6.9686 0.8431 2.1602 H 0 0 0 0 0 0 -7.3980 3.2774 1.8724 H 0 0 0 0 0 0 -7.3774 4.2962 -0.3979 H 0 0 0 0 0 0 -8.6801 3.1398 -0.2691 H 0 0 0 0 0 0 -5.0392 2.5265 1.9529 H 0 0 0 0 0 0 -5.2034 3.9209 0.9195 H 0 0 0 0 0 0 -1.4390 0.5932 -2.7341 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 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 M END > ZINC04240014 > 28.0573 > 0.000101793 > 1 > ZINC04240014-893 $$$$ ZINC04249037 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.0166 1.0271 -0.6489 C 0 0 0 0 0 0 -1.2361 1.6707 -0.6350 C 0 0 0 0 0 0 -1.3251 3.0630 -0.4289 C 0 0 0 0 0 0 -0.1411 3.8021 -0.2154 C 0 0 0 0 0 0 1.1229 3.1618 -0.2114 C 0 0 0 0 0 0 1.1934 1.7725 -0.4466 C 0 0 0 0 0 0 2.3447 3.8660 -0.0308 N 0 0 0 0 0 0 2.5611 4.9536 0.7272 C 0 0 0 0 0 0 1.7022 5.4764 1.4334 O 0 0 0 0 0 0 3.9889 5.5258 0.7046 C 0 0 0 0 0 0 4.6730 5.4375 2.0892 C 0 0 0 0 0 0 5.2380 6.8299 2.3863 C 0 0 0 0 0 0 4.3192 7.7791 1.6248 C 0 0 0 0 0 0 4.0015 7.0248 0.3330 C 0 0 0 0 0 0 -2.6392 3.7219 -0.4450 C 0 0 0 0 0 0 -3.9101 3.1860 -0.3107 C 0 0 0 0 0 0 -4.7828 4.2574 -0.4020 N 0 0 0 0 0 0 -4.0556 5.3406 -0.5951 C 0 0 0 0 0 0 -2.7541 5.1090 -0.6343 N 0 0 0 0 0 0 -4.9744 6.8074 -0.7554 S 0 0 0 0 0 0 -6.4952 5.9034 -0.2965 C 0 0 0 0 0 0 -6.2157 4.3822 -0.3632 C 0 0 0 0 0 0 0.0728 -0.0383 -0.8182 H 0 0 0 0 0 0 -2.1354 1.0980 -0.8003 H 0 0 0 0 0 0 -0.2233 4.8683 -0.0612 H 0 0 0 0 0 0 2.1477 1.2650 -0.4597 H 0 0 0 0 0 0 3.1607 3.4721 -0.4699 H 0 0 0 0 0 0 4.5839 4.9829 -0.0309 H 0 0 0 0 0 0 3.9559 5.1708 2.8686 H 0 0 0 0 0 0 5.4557 4.6789 2.1090 H 0 0 0 0 0 0 6.2538 6.9100 1.9965 H 0 0 0 0 0 0 5.2738 7.0488 3.4543 H 0 0 0 0 0 0 4.7719 8.7548 1.4446 H 0 0 0 0 0 0 3.4001 7.9373 2.1924 H 0 0 0 0 0 0 4.7843 7.2112 -0.4030 H 0 0 0 0 0 0 3.0640 7.3706 -0.1072 H 0 0 0 0 0 0 -4.2532 2.1733 -0.1572 H 0 0 0 0 0 0 -7.3249 6.1930 -0.9413 H 0 0 0 0 0 0 -6.7555 6.1874 0.7235 H 0 0 0 0 0 0 -6.6248 3.9429 -1.2732 H 0 0 0 0 0 0 -6.6147 3.8493 0.4999 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC04249037 > 43.9915 > 7.43792e-05 > 1 > ZINC04249037-894 $$$$ ZINC04249044 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.0814 1.1423 -0.7019 C 0 0 0 0 0 0 -1.3408 1.7253 -0.4620 C 0 0 0 0 0 0 -1.4487 3.0958 -0.1470 C 0 0 0 0 0 0 -0.2772 3.8823 -0.0953 C 0 0 0 0 0 0 0.9931 3.3090 -0.3508 C 0 0 0 0 0 0 1.0830 1.9306 -0.6375 C 0 0 0 0 0 0 2.2036 4.0514 -0.2819 N 0 0 0 0 0 0 2.3930 5.3447 -0.5916 C 0 0 0 0 0 0 1.5153 6.0757 -1.0439 O 0 0 0 0 0 0 3.8129 5.8936 -0.3879 C 0 0 0 0 0 0 3.8104 7.0581 0.6257 C 0 0 0 0 0 0 5.2221 7.6369 0.8238 C 0 0 0 0 0 0 5.8317 8.0833 -0.5146 C 0 0 0 0 0 0 5.8350 6.9351 -1.5365 C 0 0 0 0 0 0 4.4215 6.3587 -1.7284 C 0 0 0 0 0 0 -2.7692 3.6811 0.1272 C 0 0 0 0 0 0 -4.0369 3.2077 -0.1716 C 0 0 0 0 0 0 -4.9188 4.1581 0.3150 N 0 0 0 0 0 0 -4.1993 5.1110 0.8751 C 0 0 0 0 0 0 -2.8948 4.9038 0.8070 N 0 0 0 0 0 0 -5.1301 6.4043 1.5695 S 0 0 0 0 0 0 -6.6506 5.7005 0.8392 C 0 0 0 0 0 0 -6.3535 4.2632 0.3467 C 0 0 0 0 0 0 -0.0105 0.0893 -0.9321 H 0 0 0 0 0 0 -2.2305 1.1163 -0.5025 H 0 0 0 0 0 0 -0.3739 4.9301 0.1497 H 0 0 0 0 0 0 2.0428 1.4695 -0.8241 H 0 0 0 0 0 0 3.0329 3.5387 -0.0299 H 0 0 0 0 0 0 4.4412 5.0974 0.0134 H 0 0 0 0 0 0 3.1405 7.8482 0.2805 H 0 0 0 0 0 0 3.4120 6.7216 1.5839 H 0 0 0 0 0 0 5.8651 6.8891 1.2896 H 0 0 0 0 0 0 5.1828 8.4813 1.5132 H 0 0 0 0 0 0 6.8477 8.4482 -0.3591 H 0 0 0 0 0 0 5.2610 8.9239 -0.9125 H 0 0 0 0 0 0 6.5122 6.1480 -1.2024 H 0 0 0 0 0 0 6.2234 7.2906 -2.4918 H 0 0 0 0 0 0 4.4548 5.5282 -2.4348 H 0 0 0 0 0 0 3.7804 7.1171 -2.1823 H 0 0 0 0 0 0 -4.3724 2.3129 -0.6754 H 0 0 0 0 0 0 -6.9357 6.3292 -0.0047 H 0 0 0 0 0 0 -7.4693 5.7228 1.5583 H 0 0 0 0 0 0 -6.7650 4.0713 -0.6442 H 0 0 0 0 0 0 -6.7385 3.5176 1.0427 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 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 15 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC04249044 > 33.0291 > 6.0344e-05 > 1 > ZINC04249044-895 $$$$ ZINC04249061 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.9431 8.9092 -0.1213 C 0 0 0 0 0 0 -1.4741 8.6758 -0.3070 C 0 0 0 0 0 0 -0.5704 9.7036 -0.4066 C 0 0 0 0 0 0 1.0330 9.0245 -0.6134 S 0 0 0 0 0 0 0.4774 7.3594 -0.5638 C 0 0 0 0 0 0 -0.8887 7.4434 -0.3943 N 0 0 0 0 0 0 -1.3295 6.1328 -0.3565 C 0 0 0 0 0 0 -0.2083 5.3506 -0.4970 C 0 0 0 0 0 0 0.9346 6.1424 -0.6356 N 0 0 0 0 0 0 -0.1144 3.8865 -0.5229 C 0 0 0 0 0 0 -1.2581 3.1106 -0.8079 C 0 0 0 0 0 0 -1.1768 1.7058 -0.8437 C 0 0 0 0 0 0 0.0486 1.0641 -0.5853 C 0 0 0 0 0 0 1.1975 1.8212 -0.2753 C 0 0 0 0 0 0 1.1103 3.2340 -0.2567 C 0 0 0 0 0 0 2.4084 1.1144 -0.0466 N 0 0 0 0 0 0 3.4635 1.4807 0.7005 C 0 0 0 0 0 0 3.5192 2.5152 1.3622 O 0 0 0 0 0 0 4.6469 0.4977 0.7226 C 0 0 0 0 0 0 4.8941 -0.0837 2.1345 C 0 0 0 0 0 0 6.3882 0.0913 2.4229 C 0 0 0 0 0 0 6.7875 1.3162 1.6072 C 0 0 0 0 0 0 5.9717 1.1822 0.3206 C 0 0 0 0 0 0 -3.5146 8.4816 -0.9456 H 0 0 0 0 0 0 -3.2993 8.4469 0.7998 H 0 0 0 0 0 0 -3.1855 9.9710 -0.0701 H 0 0 0 0 0 0 -0.7180 10.7735 -0.3743 H 0 0 0 0 0 0 -2.3713 5.8964 -0.2247 H 0 0 0 0 0 0 -2.2011 3.5935 -1.0147 H 0 0 0 0 0 0 -2.0555 1.1207 -1.0718 H 0 0 0 0 0 0 0.0934 -0.0146 -0.6168 H 0 0 0 0 0 0 1.9823 3.8354 -0.0433 H 0 0 0 0 0 0 2.4639 0.1951 -0.4513 H 0 0 0 0 0 0 4.4531 -0.3164 0.0229 H 0 0 0 0 0 0 4.3196 0.4561 2.8905 H 0 0 0 0 0 0 4.5961 -1.1303 2.2015 H 0 0 0 0 0 0 6.9397 -0.7813 2.0700 H 0 0 0 0 0 0 6.5987 0.2096 3.4867 H 0 0 0 0 0 0 7.8610 1.3727 1.4237 H 0 0 0 0 0 0 6.4907 2.2239 2.1362 H 0 0 0 0 0 0 6.5068 0.5510 -0.3897 H 0 0 0 0 0 0 5.8296 2.1516 -0.1615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC04249061 > 25.119 > 0.000148626 > 1 > ZINC04249061-896 $$$$ ZINC04280902 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.3188 3.9065 -1.3312 C 0 0 0 0 0 0 -0.9636 3.2403 -0.7846 C 0 0 0 0 0 0 -1.0147 1.7405 -1.2013 C 0 0 2 0 0 0 -0.7036 1.5624 -2.2316 H 0 0 0 0 0 0 -2.3698 1.0825 -0.8651 C 0 0 0 0 0 0 -2.3493 1.0218 0.6726 C 0 0 0 0 0 0 -0.9526 1.5899 1.0218 C 0 0 1 0 0 0 -0.1327 1.0661 -0.1514 C 0 0 0 0 0 0 -0.8977 3.1230 0.7728 C 0 0 2 0 0 0 0.0612 3.5082 1.1286 H 0 0 0 0 0 0 -1.9773 3.8319 1.4482 N 0 0 0 0 0 0 -1.9045 4.4510 2.6321 C 0 0 0 0 0 0 -0.8841 4.5078 3.3214 O 0 0 0 0 0 0 -3.2799 5.0691 3.0294 C 0 0 0 0 0 0 -4.3036 4.5544 2.5679 O 0 0 0 0 0 0 -3.3035 6.2544 3.8969 C 0 0 0 0 0 0 -2.2129 6.9366 4.3920 C 0 0 0 0 0 0 -2.6475 8.0006 5.1643 N 0 0 0 0 0 0 -2.0225 8.6377 5.6379 H 0 0 0 0 0 0 -4.0226 8.0477 5.1955 C 0 0 0 0 0 0 -4.4657 6.9504 4.3976 C 0 0 0 0 0 0 -5.8664 6.7805 4.2691 C 0 0 0 0 0 0 -6.7738 7.6538 4.8997 C 0 0 0 0 0 0 -6.3030 8.7256 5.6802 C 0 0 0 0 0 0 -4.9181 8.9257 5.8304 C 0 0 0 0 0 0 -8.7596 7.3669 4.6826 Br 0 0 0 0 0 0 -0.4466 1.1615 2.4065 C 0 0 0 0 0 0 -2.1574 4.0642 -1.3327 C 0 0 0 0 0 0 0.3281 3.9099 -2.4216 H 0 0 0 0 0 0 0.3918 4.9432 -1.0007 H 0 0 0 0 0 0 1.2300 3.4077 -1.0038 H 0 0 0 0 0 0 -3.2370 1.6044 -1.2657 H 0 0 0 0 0 0 -2.4045 0.0719 -1.2750 H 0 0 0 0 0 0 -3.1717 1.5756 1.1254 H 0 0 0 0 0 0 -2.4445 -0.0131 1.0044 H 0 0 0 0 0 0 -0.1302 -0.0233 -0.2250 H 0 0 0 0 0 0 0.9024 1.4073 -0.1431 H 0 0 0 0 0 0 -2.8936 3.8186 1.0226 H 0 0 0 0 0 0 -1.1534 6.7503 4.2638 H 0 0 0 0 0 0 -6.2512 5.9645 3.6760 H 0 0 0 0 0 0 -7.0091 9.3885 6.1595 H 0 0 0 0 0 0 -4.5526 9.7464 6.4282 H 0 0 0 0 0 0 0.5559 1.5461 2.5962 H 0 0 0 0 0 0 -1.0967 1.5383 3.1963 H 0 0 0 0 0 0 -0.4085 0.0760 2.4976 H 0 0 0 0 0 0 -3.1218 3.7455 -0.9401 H 0 0 0 0 0 0 -2.0527 5.1205 -1.0823 H 0 0 0 0 0 0 -2.2125 3.9939 -2.4195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 27 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04280902 > 3_R_2_8_5_4 > 7_S_9_8_6_27 > 9_S_11_2_7_10 > 51.7495 > 0.00011531 > 1 > 3_R_2_8_5_4 > 7_S_9_8_6_27 > 9_S_11_2_7_10 > 3_R_2_8_5_4 > 7_S_9_8_6_27 > 9_S_11_2_7_10 > ZINC04280902-897 $$$$ ZINC04289439 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -1.2765 1.7393 -0.0870 C 0 0 0 0 0 0 -0.0433 1.1253 -0.3857 C 0 0 0 0 0 0 1.1762 1.7785 -0.0906 C 0 0 0 0 0 0 1.1354 3.0577 0.5091 C 0 0 0 0 0 0 -0.0960 3.6733 0.8085 C 0 0 0 0 0 0 -1.3091 3.0164 0.5116 C 0 0 0 0 0 0 -2.6093 3.6554 0.8226 C 0 0 0 0 0 0 -2.7279 4.7639 1.3429 O 0 0 0 0 0 0 2.4709 1.1593 -0.3923 C 0 0 0 0 0 0 3.6646 1.7084 -0.1457 N 0 0 0 0 0 0 4.7451 0.9064 -0.5311 C 0 0 0 0 0 0 4.3409 -0.2846 -1.0854 C 0 0 0 0 0 0 2.6062 -0.4328 -1.1393 S 0 0 0 0 0 0 6.1582 1.4046 -0.3103 C 0 0 0 0 0 0 7.2097 0.3709 -0.8040 C 0 0 0 0 0 0 8.6443 0.8933 -0.5721 C 0 0 0 0 0 0 8.8448 2.2104 -1.3493 C 0 0 0 0 0 0 7.8229 3.2522 -0.8503 C 0 0 0 0 0 0 6.3903 2.7264 -1.0881 C 0 0 0 0 0 0 8.0360 3.5059 0.6573 C 0 0 0 0 0 0 7.8433 2.1838 1.4302 C 0 0 0 0 0 0 8.8653 1.1406 0.9342 C 0 0 0 0 0 0 6.4108 1.6547 1.1995 C 0 0 0 0 0 0 -2.1958 1.2213 -0.3215 H 0 0 0 0 0 0 -0.0500 0.1477 -0.8436 H 0 0 0 0 0 0 2.0560 3.5738 0.7426 H 0 0 0 0 0 0 -0.1054 4.6527 1.2674 H 0 0 0 0 0 0 -3.4795 3.0577 0.5503 H 0 0 0 0 0 0 4.9547 -1.0856 -1.4662 H 0 0 0 0 0 0 7.0796 -0.5780 -0.2820 H 0 0 0 0 0 0 7.0655 0.1637 -1.8652 H 0 0 0 0 0 0 9.3619 0.1520 -0.9258 H 0 0 0 0 0 0 8.7222 2.0423 -2.4202 H 0 0 0 0 0 0 9.8616 2.5811 -1.2116 H 0 0 0 0 0 0 7.9601 4.1856 -1.3974 H 0 0 0 0 0 0 6.2170 2.5707 -2.1535 H 0 0 0 0 0 0 5.6680 3.4804 -0.7720 H 0 0 0 0 0 0 9.0345 3.9070 0.8363 H 0 0 0 0 0 0 7.3340 4.2598 1.0168 H 0 0 0 0 0 0 7.9949 2.3618 2.4955 H 0 0 0 0 0 0 8.7572 0.2094 1.4921 H 0 0 0 0 0 0 9.8824 1.4907 1.1160 H 0 0 0 0 0 0 5.6891 2.3752 1.5872 H 0 0 0 0 0 0 6.2520 0.7353 1.7643 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 9 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 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 14 19 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC04289439 > 36.4436 > 0.000128641 > 1 > ZINC04289439-898 $$$$ ZINC04310092 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -7.0486 -6.2751 -1.9925 C 0 0 0 0 0 0 -5.8580 -5.8442 -1.1549 C 0 0 0 0 0 0 -5.6361 -4.4714 -0.9219 C 0 0 0 0 0 0 -4.5405 -4.0475 -0.1463 C 0 0 0 0 0 0 -3.6439 -4.9954 0.3993 C 0 0 0 0 0 0 -3.8812 -6.3692 0.1812 C 0 0 0 0 0 0 -4.9771 -6.7999 -0.5959 C 0 0 0 0 0 0 -5.1951 -8.2867 -0.8125 C 0 0 0 0 0 0 -2.4706 -4.5651 1.2332 C 0 0 0 0 0 0 -2.1280 -5.2450 2.1984 O 0 0 0 0 0 0 -1.8596 -3.4609 0.7513 N 0 0 0 0 0 0 -0.8038 -2.7235 1.2041 C 0 0 0 0 0 0 0.0685 -2.9432 2.6222 S 0 0 0 0 0 0 -0.5617 -1.7535 0.2758 N 0 0 0 0 0 0 0.3907 -0.7030 0.2678 C 0 0 0 0 0 0 0.5050 0.1816 1.3623 C 0 0 0 0 0 0 1.4144 1.2500 1.2958 C 0 0 0 0 0 0 2.1605 1.4268 0.1198 C 0 0 0 0 0 0 1.9581 0.5252 -0.9377 C 0 0 0 0 0 0 1.0805 -0.4959 -0.8729 N 0 0 0 0 0 0 2.7211 0.6668 -2.2362 C 0 0 0 0 0 0 -7.7228 -6.8980 -1.4042 H 0 0 0 0 0 0 -7.6161 -5.4165 -2.3522 H 0 0 0 0 0 0 -6.7188 -6.8450 -2.8613 H 0 0 0 0 0 0 -6.3138 -3.7351 -1.3302 H 0 0 0 0 0 0 -4.4115 -2.9908 0.0381 H 0 0 0 0 0 0 -3.2089 -7.0956 0.6181 H 0 0 0 0 0 0 -6.1652 -8.5914 -0.4195 H 0 0 0 0 0 0 -5.1584 -8.5282 -1.8748 H 0 0 0 0 0 0 -4.4311 -8.8793 -0.3086 H 0 0 0 0 0 0 -2.2937 -3.1531 -0.0995 H 0 0 0 0 0 0 -0.9885 -1.8692 -0.6262 H 0 0 0 0 0 0 -0.0816 0.0380 2.2580 H 0 0 0 0 0 0 1.5325 1.9244 2.1312 H 0 0 0 0 0 0 2.8687 2.2383 0.0360 H 0 0 0 0 0 0 2.1744 1.3118 -2.9235 H 0 0 0 0 0 0 3.7055 1.1009 -2.0614 H 0 0 0 0 0 0 2.8604 -0.3045 -2.7117 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 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC04310092 > -17.6236 > 6.99614e-05 > 1 > ZINC04310092-899 $$$$ ZINC04322465 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.2736 1.3776 0.3406 C 0 0 0 0 0 0 -1.3086 2.1882 -0.1572 C 0 0 0 0 0 0 -1.0398 3.5189 -0.5240 C 0 0 0 0 0 0 0.2642 4.0324 -0.3898 C 0 0 0 0 0 0 1.3415 3.2338 0.1127 C 0 0 0 0 0 0 1.0272 1.9007 0.4703 C 0 0 0 0 0 0 2.5852 3.9711 0.1629 C 0 0 0 0 0 0 2.4490 5.2675 -0.2802 C 0 0 0 0 0 0 0.8189 5.6520 -0.7849 S 0 0 0 0 0 0 3.4533 6.3448 -0.4296 C 0 0 0 0 0 0 4.6276 6.0839 -0.6832 O 0 0 0 0 0 0 3.0053 7.5934 -0.2276 N 0 0 0 0 0 0 3.7722 8.7099 -0.2764 N 0 0 0 0 0 0 3.2307 9.8647 -0.0885 C 0 0 0 0 0 0 1.7435 10.0581 0.1608 C 0 0 0 0 0 0 1.3080 9.7020 1.6025 C 0 0 0 0 0 0 1.8183 10.6275 2.7289 C 0 0 0 0 0 0 3.3351 10.5356 2.9970 C 0 0 0 0 0 0 4.1765 11.6918 2.4186 C 0 0 0 0 0 0 3.8776 12.1182 0.9657 C 0 0 0 0 0 0 4.1435 11.0664 -0.1335 C 0 0 0 0 0 0 3.9953 3.2098 0.7433 Cl 0 0 0 0 0 0 -0.4758 0.3533 0.6225 H 0 0 0 0 0 0 -2.3080 1.7866 -0.2588 H 0 0 0 0 0 0 -1.8291 4.1472 -0.9099 H 0 0 0 0 0 0 1.8201 1.2742 0.8516 H 0 0 0 0 0 0 2.0328 7.7373 -0.0088 H 0 0 0 0 0 0 1.4479 11.0782 -0.0820 H 0 0 0 0 0 0 1.1756 9.4457 -0.5403 H 0 0 0 0 0 0 1.5780 8.6723 1.8389 H 0 0 0 0 0 0 0.2179 9.7232 1.6302 H 0 0 0 0 0 0 1.3050 10.3282 3.6440 H 0 0 0 0 0 0 1.5086 11.6592 2.5599 H 0 0 0 0 0 0 3.7244 9.5756 2.6551 H 0 0 0 0 0 0 3.4969 10.5248 4.0759 H 0 0 0 0 0 0 5.2335 11.4378 2.5103 H 0 0 0 0 0 0 4.0325 12.5657 3.0555 H 0 0 0 0 0 0 4.5153 12.9756 0.7473 H 0 0 0 0 0 0 2.8658 12.5132 0.8888 H 0 0 0 0 0 0 5.1875 10.7508 -0.0896 H 0 0 0 0 0 0 4.0228 11.5477 -1.1042 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 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 14 21 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 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC04322465 > 30.4187 > 6.51342e-05 > 1 > ZINC04322465-900 $$$$ ZINC04336001 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -8.9530 0.7527 -2.1874 C 0 0 0 0 0 0 -7.5810 0.7056 -1.8540 C 0 0 0 0 0 0 -6.9065 1.9167 -1.5934 C 0 0 0 0 0 0 -7.5971 3.1225 -1.6209 C 0 0 0 0 0 0 -8.9630 3.1875 -1.9478 C 0 0 0 0 0 0 -9.6556 1.9861 -2.2424 C 0 0 0 0 0 0 -11.0912 2.0172 -2.5909 N 0 3 0 0 0 0 -11.6549 3.1067 -2.6258 O 0 0 0 0 0 0 -11.6545 0.9527 -2.8255 O 0 5 0 0 0 0 -6.7037 4.2702 -1.2508 C 0 0 0 0 0 0 -5.3780 3.5701 -0.8784 C 0 0 0 0 0 0 -5.5599 2.1421 -1.2053 N 0 0 0 0 0 0 -4.4783 1.3303 -1.4054 C 0 0 0 0 0 0 -4.2878 0.2207 -2.6438 S 0 0 0 0 0 0 -3.5986 1.5113 -0.3883 N 0 0 0 0 0 0 -2.3221 0.8164 -0.2074 C 0 0 2 0 0 0 -2.4345 -0.2438 -0.4421 H 0 0 0 0 0 0 -1.8003 0.9467 1.2613 C 0 0 0 0 0 0 -0.5332 1.8275 1.1115 C 0 0 1 0 0 0 0.1067 1.8747 1.9932 H 0 0 0 0 0 0 0.0301 1.0977 -0.1235 C 0 0 0 0 0 0 -1.1645 1.4381 -1.0448 C 0 0 2 0 0 0 -1.0769 1.0538 -2.0620 H 0 0 0 0 0 0 -0.9601 2.9617 -0.9227 C 0 0 2 0 0 0 0.0416 3.1780 -1.3070 H 0 0 0 0 0 0 -1.0559 3.1806 0.5648 C 0 0 2 0 0 0 -2.1007 3.2405 0.8802 H 0 0 0 0 0 0 -0.6604 4.6525 0.6820 C 0 0 0 0 0 0 -1.4565 5.1484 -0.5396 C 0 0 0 0 0 0 -1.7144 4.1554 -1.4166 C 0 0 0 0 0 0 -9.4719 -0.1710 -2.3996 H 0 0 0 0 0 0 -7.0736 -0.2466 -1.8034 H 0 0 0 0 0 0 -9.4752 4.1386 -1.9685 H 0 0 0 0 0 0 -7.1168 4.8378 -0.4162 H 0 0 0 0 0 0 -6.5801 4.9364 -2.1054 H 0 0 0 0 0 0 -5.1785 3.6829 0.1877 H 0 0 0 0 0 0 -4.5430 4.0038 -1.4300 H 0 0 0 0 0 0 -3.8464 2.2052 0.2968 H 0 0 0 0 0 0 -2.5337 1.3628 1.9538 H 0 0 0 0 0 0 -1.5344 -0.0360 1.6552 H 0 0 0 0 0 0 0.1624 0.0235 0.0249 H 0 0 0 0 0 0 0.9949 1.4891 -0.4527 H 0 0 0 0 0 0 -1.0050 5.1032 1.6134 H 0 0 0 0 0 0 0.4091 4.8282 0.5575 H 0 0 0 0 0 0 -1.7689 6.1773 -0.6482 H 0 0 0 0 0 0 -2.2320 4.2143 -2.3636 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 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 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 30 2 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC04336001 > 16_R_15_22_18_17 > 19_R_26_18_21_20 > 22_R_16_24_21_23 > 24_S_22_26_30_25 > 26_R_24_19_28_27 > 140.524 > 9.5235e-05 > 1 > 16_R_15_22_18_17 > 19_R_26_18_21_20 > 22_R_16_24_21_23 > 24_S_22_26_30_25 > 26_R_24_19_28_27 > 16_R_15_22_18_17 > 19_R_26_18_21_20 > 22_R_16_24_21_23 > 24_S_22_26_30_25 > 26_R_24_19_28_27 > ZINC04336001-901 $$$$ ZINC04344121 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -10.1534 -2.4481 -0.4761 C 0 0 0 0 0 0 -9.5398 -3.4844 0.2525 C 0 0 0 0 0 0 -8.1355 -3.5946 0.2739 C 0 0 0 0 0 0 -7.3328 -2.6638 -0.4221 C 0 0 0 0 0 0 -7.9589 -1.6360 -1.1686 C 0 0 0 0 0 0 -9.3637 -1.5273 -1.1904 C 0 0 0 0 0 0 -5.8365 -2.8013 -0.3925 C 0 0 0 0 0 0 -5.3312 -3.9219 -0.3734 O 0 0 0 0 0 0 -5.2001 -1.6121 -0.3106 N 0 0 0 0 0 0 -3.8787 -1.2759 -0.3026 C 0 0 0 0 0 0 -2.5674 -2.2987 -0.5142 S 0 0 0 0 0 0 -3.8196 0.0752 -0.1090 N 0 0 0 0 0 0 -2.6658 0.9943 -0.0351 C 0 0 0 0 0 0 -1.8494 1.0565 -1.3577 C 0 0 0 0 0 0 -0.7395 2.1245 -1.2463 C 0 0 0 0 0 0 0.1960 1.7775 -0.0670 C 0 0 0 0 0 0 -0.6135 1.7653 1.2486 C 0 0 0 0 0 0 -1.7220 0.6934 1.1641 C 0 0 0 0 0 0 -1.2454 3.1522 1.4794 C 0 0 0 0 0 0 -2.1799 3.4806 0.2983 C 0 0 0 0 0 0 -1.3713 3.5112 -1.0138 C 0 0 0 0 0 0 -3.2796 2.4032 0.1988 C 0 0 0 0 0 0 -11.2311 -2.3679 -0.4965 H 0 0 0 0 0 0 -10.1454 -4.1999 0.7906 H 0 0 0 0 0 0 -7.6696 -4.3988 0.8278 H 0 0 0 0 0 0 -7.3732 -0.9359 -1.7470 H 0 0 0 0 0 0 -9.8388 -0.7440 -1.7641 H 0 0 0 0 0 0 -5.8563 -0.8578 -0.2388 H 0 0 0 0 0 0 -4.6931 0.5552 0.0229 H 0 0 0 0 0 0 -2.5023 1.2814 -2.2018 H 0 0 0 0 0 0 -1.3800 0.1015 -1.5866 H 0 0 0 0 0 0 -0.1624 2.1406 -2.1716 H 0 0 0 0 0 0 0.6648 0.8057 -0.2306 H 0 0 0 0 0 0 1.0089 2.5021 -0.0037 H 0 0 0 0 0 0 0.0523 1.5285 2.0795 H 0 0 0 0 0 0 -2.2851 0.6624 2.0975 H 0 0 0 0 0 0 -1.2461 -0.2808 1.0677 H 0 0 0 0 0 0 -1.7992 3.1648 2.4191 H 0 0 0 0 0 0 -0.4680 3.9120 1.5713 H 0 0 0 0 0 0 -2.6392 4.4562 0.4620 H 0 0 0 0 0 0 -0.5960 4.2771 -0.9642 H 0 0 0 0 0 0 -2.0149 3.7801 -1.8525 H 0 0 0 0 0 0 -3.9618 2.6616 -0.6128 H 0 0 0 0 0 0 -3.8743 2.4130 1.1137 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC04344121 > 41.5222 > 9.43715e-05 > 1 > ZINC04344121-902 $$$$ ZINC04372756 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.5867 0.3233 3.6000 C 0 0 0 0 0 0 -2.3825 1.1981 3.2190 C 0 0 2 0 0 0 -1.6897 1.1644 4.0611 H 0 0 0 0 0 0 -2.8035 2.6683 3.0087 C 0 0 0 0 0 0 -1.6200 3.4998 2.5518 C 0 0 0 0 0 0 -1.2160 4.5928 3.1025 N 0 0 0 0 0 0 -1.8596 5.0879 4.1870 N 0 0 0 0 0 0 -1.4866 6.1925 4.8503 C 0 0 0 0 0 0 -0.5160 6.8845 4.5490 O 0 0 0 0 0 0 -2.3711 6.5430 6.0093 C 0 0 0 0 0 0 -3.7648 6.6747 5.8023 C 0 0 0 0 0 0 -4.6185 7.0246 6.8663 C 0 0 0 0 0 0 -4.0847 7.2486 8.1484 C 0 0 0 0 0 0 -2.6993 7.1213 8.3626 C 0 0 0 0 0 0 -1.8387 6.7710 7.3031 C 0 0 0 0 0 0 0.1307 6.5531 7.7157 Br 0 0 0 0 0 0 -0.8705 2.9765 1.3525 C 0 0 0 0 0 0 -0.4428 1.4936 1.5286 C 0 0 0 0 0 0 -1.6572 0.6361 1.9746 C 0 0 0 0 0 0 0.0673 0.9594 0.1762 C 0 0 0 0 0 0 0.7153 1.3756 2.5459 C 0 0 0 0 0 0 -4.3339 0.3034 2.8058 H 0 0 0 0 0 0 -3.2795 -0.7057 3.7908 H 0 0 0 0 0 0 -4.0722 0.6906 4.5047 H 0 0 0 0 0 0 -3.2642 3.0438 3.9206 H 0 0 0 0 0 0 -3.5765 2.7169 2.2409 H 0 0 0 0 0 0 -2.6516 4.5601 4.5140 H 0 0 0 0 0 0 -4.1829 6.5280 4.8163 H 0 0 0 0 0 0 -5.6810 7.1309 6.6974 H 0 0 0 0 0 0 -4.7350 7.5207 8.9674 H 0 0 0 0 0 0 -2.2872 7.2889 9.3470 H 0 0 0 0 0 0 0.0000 3.6003 1.1405 H 0 0 0 0 0 0 -1.5203 3.0680 0.4815 H 0 0 0 0 0 0 -2.3733 0.5727 1.1534 H 0 0 0 0 0 0 -1.3357 -0.3890 2.1666 H 0 0 0 0 0 0 0.3838 -0.0817 0.2520 H 0 0 0 0 0 0 0.9218 1.5347 -0.1827 H 0 0 0 0 0 0 -0.7037 1.0096 -0.5936 H 0 0 0 0 0 0 1.5932 1.9289 2.2097 H 0 0 0 0 0 0 0.4535 1.7715 3.5270 H 0 0 0 0 0 0 1.0198 0.3379 2.6854 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 19 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC04372756 > 2_S_4_19_1_3 > 32.2301 > 8.18718e-05 > 1 > 2_S_4_19_1_3 > 2_S_4_19_1_3 > ZINC04372756-903 $$$$ ZINC04416852 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 1.0967 1.5154 -0.4153 C 0 0 0 0 0 0 2.3586 0.8908 -0.3443 C 0 0 0 0 0 0 2.5382 -0.2505 0.4592 C 0 0 0 0 0 0 1.4542 -0.7735 1.1877 C 0 0 0 0 0 0 0.1915 -0.1512 1.1178 C 0 0 0 0 0 0 0.0047 1.0055 0.3282 C 0 0 0 0 0 0 -1.3531 1.6460 0.2555 C 0 0 0 0 0 0 -2.3760 0.9697 0.3508 O 0 0 0 0 0 0 -1.3424 2.9827 0.1552 N 0 0 0 0 0 0 -2.4507 3.7545 0.0395 N 0 0 0 0 0 0 -2.3336 5.0362 -0.0359 C 0 0 0 0 0 0 -0.9984 5.7679 0.0450 C 0 0 0 0 0 0 -0.3130 5.9183 -1.3308 C 0 0 0 0 0 0 -0.8441 7.1023 -2.1614 C 0 0 0 0 0 0 -0.4939 7.0011 -3.6564 C 0 0 0 0 0 0 -1.4184 7.8213 -4.5795 C 0 0 0 0 0 0 -2.8451 7.2411 -4.7031 C 0 0 0 0 0 0 -3.9090 7.9907 -3.8750 C 0 0 0 0 0 0 -5.1544 7.1432 -3.5303 C 0 0 0 0 0 0 -5.2167 6.7040 -2.0527 C 0 0 0 0 0 0 -4.1843 5.6270 -1.6616 C 0 0 0 0 0 0 -3.5958 5.8344 -0.2486 C 0 0 0 0 0 0 3.7512 -0.8465 0.5259 F 0 0 0 0 0 0 0.9751 2.3758 -1.0571 H 0 0 0 0 0 0 3.1923 1.2780 -0.9112 H 0 0 0 0 0 0 1.5929 -1.6550 1.7960 H 0 0 0 0 0 0 -0.6406 -0.5628 1.6727 H 0 0 0 0 0 0 -0.4614 3.4688 0.1409 H 0 0 0 0 0 0 -1.1324 6.7455 0.5095 H 0 0 0 0 0 0 -0.3220 5.2447 0.7209 H 0 0 0 0 0 0 -0.4185 4.9859 -1.8884 H 0 0 0 0 0 0 0.7593 6.0565 -1.1876 H 0 0 0 0 0 0 -0.4729 8.0443 -1.7558 H 0 0 0 0 0 0 -1.9194 7.1560 -2.0500 H 0 0 0 0 0 0 -0.5249 5.9601 -3.9808 H 0 0 0 0 0 0 0.5394 7.3207 -3.7981 H 0 0 0 0 0 0 -0.9698 7.8205 -5.5740 H 0 0 0 0 0 0 -1.4440 8.8683 -4.2743 H 0 0 0 0 0 0 -2.8298 6.1805 -4.4542 H 0 0 0 0 0 0 -3.1535 7.2734 -5.7491 H 0 0 0 0 0 0 -4.2212 8.8661 -4.4463 H 0 0 0 0 0 0 -3.4797 8.4005 -2.9616 H 0 0 0 0 0 0 -5.2418 6.2809 -4.1929 H 0 0 0 0 0 0 -6.0391 7.7498 -3.7293 H 0 0 0 0 0 0 -6.2148 6.3242 -1.8299 H 0 0 0 0 0 0 -5.1035 7.5901 -1.4269 H 0 0 0 0 0 0 -3.3798 5.6025 -2.3915 H 0 0 0 0 0 0 -4.6415 4.6384 -1.7301 H 0 0 0 0 0 0 -4.3406 5.5546 0.4977 H 0 0 0 0 0 0 -3.3853 6.8901 -0.0774 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 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 M END > ZINC04416852 > 32.5202 > 7.55268e-05 > 1 > ZINC04416852-904 $$$$ ZINC04427623 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.4360 4.0012 0.5970 C 0 0 0 0 0 0 1.2657 3.2200 0.6773 C 0 0 0 0 0 0 1.2463 1.9075 0.1474 C 0 0 0 0 0 0 2.4188 1.3825 -0.4381 C 0 0 0 0 0 0 3.5865 2.1631 -0.5184 C 0 0 0 0 0 0 3.5947 3.4732 -0.0045 C 0 0 0 0 0 0 5.2520 1.4057 -1.3713 Br 0 0 0 0 0 0 0.0180 1.0515 0.2361 C 0 0 0 0 0 0 0.0968 -0.1699 0.3400 O 0 0 0 0 0 0 -1.1439 1.7017 0.1271 N 0 0 0 0 0 0 -2.4490 1.0569 0.1573 C 0 0 0 0 0 0 -3.6023 2.0823 0.0700 C 0 0 0 0 0 0 -3.5592 3.0758 1.2633 C 0 0 0 0 0 0 -4.7357 4.0718 1.1754 C 0 0 0 0 0 0 -6.0708 3.3002 1.2188 C 0 0 0 0 0 0 -6.1333 2.3262 0.0242 C 0 0 0 0 0 0 -4.9575 1.3300 0.1093 C 0 0 0 0 0 0 -6.0430 3.1182 -1.2964 C 0 0 0 0 0 0 -4.7079 3.8900 -1.3351 C 0 0 0 0 0 0 -4.6409 4.8681 -0.1432 C 0 0 0 0 0 0 -3.5313 2.8937 -1.2528 C 0 0 0 0 0 0 2.4488 5.0028 1.0024 H 0 0 0 0 0 0 0.3914 3.6325 1.1605 H 0 0 0 0 0 0 2.4239 0.3747 -0.8294 H 0 0 0 0 0 0 4.4951 4.0665 -0.0672 H 0 0 0 0 0 0 -1.1159 2.6981 -0.0115 H 0 0 0 0 0 0 -2.5096 0.3461 -0.6692 H 0 0 0 0 0 0 -2.5332 0.4705 1.0746 H 0 0 0 0 0 0 -3.6040 2.5316 2.2079 H 0 0 0 0 0 0 -2.6200 3.6291 1.2782 H 0 0 0 0 0 0 -4.6903 4.7617 2.0190 H 0 0 0 0 0 0 -6.9112 3.9949 1.1849 H 0 0 0 0 0 0 -6.1628 2.7539 2.1585 H 0 0 0 0 0 0 -7.0758 1.7778 0.0535 H 0 0 0 0 0 0 -5.0187 0.6166 -0.7139 H 0 0 0 0 0 0 -5.0381 0.7423 1.0250 H 0 0 0 0 0 0 -6.1150 2.4421 -2.1495 H 0 0 0 0 0 0 -6.8828 3.8092 -1.3815 H 0 0 0 0 0 0 -4.6427 4.4513 -2.2681 H 0 0 0 0 0 0 -5.4525 5.5945 -0.2048 H 0 0 0 0 0 0 -3.7139 5.4420 -0.1746 H 0 0 0 0 0 0 -2.5913 3.4408 -1.3270 H 0 0 0 0 0 0 -3.5563 2.2191 -2.1100 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 2 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 11 28 1 0 0 0 12 17 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 M END > ZINC04427623 > 14.9432 > 9.79168e-05 > 1 > ZINC04427623-905 $$$$ ZINC04448641 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.1492 1.2678 0.7069 C 0 0 0 0 0 0 0.0429 -0.1027 0.4015 C 0 0 0 0 0 0 1.0052 -0.7396 -0.4148 C 0 0 0 0 0 0 2.0743 0.0359 -0.9181 C 0 0 0 0 0 0 2.1791 1.4065 -0.6129 C 0 0 0 0 0 0 1.2199 2.0363 0.2081 C 0 0 0 0 0 0 1.2832 3.4671 0.5544 C 0 0 0 0 0 0 2.3451 4.2270 0.9059 C 0 0 0 0 0 0 3.7175 3.8426 1.1603 C 0 0 0 0 0 0 4.2166 2.7202 1.1102 O 0 0 0 0 0 0 4.3464 4.9994 1.4906 N 0 0 0 0 0 0 3.4928 6.0687 1.4837 C 0 0 0 0 0 0 3.7464 7.6819 1.8114 S 0 0 0 0 0 0 2.2949 5.5735 1.1401 N 0 0 0 0 0 0 5.7573 5.1544 1.8322 C 0 0 0 0 0 0 6.8276 4.3043 1.1633 C 0 0 0 0 0 0 6.4999 4.0818 2.6153 C 0 0 0 0 0 0 0.9034 -2.0593 -0.7091 N 0 0 0 0 0 0 -0.0689 -2.9843 -0.1344 C 0 0 0 0 0 0 0.3778 -4.3895 -0.5341 C 0 0 0 0 0 0 1.1170 -4.1577 -1.8433 C 0 0 0 0 0 0 1.7613 -2.7878 -1.6390 C 0 0 0 0 0 0 -0.6009 1.7248 1.3354 H 0 0 0 0 0 0 -0.7932 -0.6537 0.8031 H 0 0 0 0 0 0 2.8353 -0.4072 -1.5413 H 0 0 0 0 0 0 3.0060 1.9664 -1.0230 H 0 0 0 0 0 0 0.3385 3.9776 0.4386 H 0 0 0 0 0 0 1.4654 6.1390 1.0531 H 0 0 0 0 0 0 6.0966 6.1625 2.0601 H 0 0 0 0 0 0 6.5331 3.5325 0.4556 H 0 0 0 0 0 0 7.7760 4.7877 0.9365 H 0 0 0 0 0 0 7.2314 4.4184 3.3475 H 0 0 0 0 0 0 5.9841 3.1617 2.8816 H 0 0 0 0 0 0 -0.1271 -2.8879 0.9508 H 0 0 0 0 0 0 -1.0543 -2.7644 -0.5482 H 0 0 0 0 0 0 -0.4531 -5.0894 -0.6267 H 0 0 0 0 0 0 1.0686 -4.7815 0.2136 H 0 0 0 0 0 0 0.4023 -4.1085 -2.6659 H 0 0 0 0 0 0 1.8428 -4.9385 -2.0720 H 0 0 0 0 0 0 1.8686 -2.2612 -2.5885 H 0 0 0 0 0 0 2.7529 -2.8941 -1.1962 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 18 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 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC04448641 > 57.649 > 0.000113404 > 1 > ZINC04448641-906 $$$$ ZINC04455886 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.1055 1.6006 0.0826 C 0 0 0 0 0 0 0.1108 0.0864 0.0369 C 0 0 0 0 0 0 0.1937 -0.5775 -1.2054 C 0 0 0 0 0 0 0.1953 -1.9840 -1.2589 C 0 0 0 0 0 0 0.1215 -2.7233 -0.0655 C 0 0 0 0 0 0 0.0466 -2.0669 1.2207 C 0 0 0 0 0 0 0.0365 -0.6542 1.2370 C 0 0 0 0 0 0 -0.0170 -3.1214 2.1885 C 0 0 0 0 0 0 0.0363 -4.3420 1.5031 C 0 0 0 0 0 0 0.0816 -4.0987 0.1907 N 0 0 0 0 0 0 0.0792 -5.2415 -0.7005 C 0 0 0 0 0 0 -0.8480 -6.3480 -0.1679 C 0 0 0 0 0 0 -0.4066 -6.8108 1.1607 N 0 0 0 0 0 0 0.0706 -5.7503 2.0888 C 0 0 2 0 0 0 1.1316 -5.9375 2.2577 H 0 0 0 0 0 0 -0.6292 -5.7313 3.4606 C 0 0 0 0 0 0 -0.0285 -4.6116 4.3186 C 0 0 0 0 0 0 -0.2149 -3.2194 3.6850 C 0 0 0 0 0 0 -0.5357 -8.1237 1.5350 C 0 0 0 0 0 0 -1.7379 -9.1391 0.9494 S 0 0 0 0 0 0 0.5273 -8.4717 2.3121 N 0 0 0 0 0 0 0.8466 -9.6516 2.9687 C 0 0 0 0 0 0 0.2184 -10.7065 3.0283 O 0 0 0 0 0 0 2.0173 -9.4525 3.5867 O 0 0 0 0 0 0 2.5842 -10.5090 4.3452 C 0 0 0 0 0 0 1.1257 1.9787 0.1525 H 0 0 0 0 0 0 -0.3536 2.0161 -0.8151 H 0 0 0 0 0 0 -0.4561 1.9642 0.9436 H 0 0 0 0 0 0 0.2512 -0.0085 -2.1231 H 0 0 0 0 0 0 0.2483 -2.4933 -2.2082 H 0 0 0 0 0 0 -0.0268 -0.1467 2.1873 H 0 0 0 0 0 0 1.1026 -5.6019 -0.8128 H 0 0 0 0 0 0 -0.2575 -4.9150 -1.6850 H 0 0 0 0 0 0 -0.8494 -7.1632 -0.8930 H 0 0 0 0 0 0 -1.8747 -5.9854 -0.0969 H 0 0 0 0 0 0 -0.5298 -6.6793 3.9882 H 0 0 0 0 0 0 -1.6988 -5.5586 3.3292 H 0 0 0 0 0 0 1.0381 -4.8030 4.4447 H 0 0 0 0 0 0 -0.4577 -4.6224 5.3212 H 0 0 0 0 0 0 0.4413 -2.5087 4.1885 H 0 0 0 0 0 0 -1.2265 -2.8805 3.9116 H 0 0 0 0 0 0 1.2108 -7.7517 2.4601 H 0 0 0 0 0 0 3.5314 -10.1901 4.7798 H 0 0 0 0 0 0 1.9184 -10.8050 5.1572 H 0 0 0 0 0 0 2.7730 -11.3805 3.7168 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 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC04455886 > 14_R_13_9_16_15 > 22.1574 > 9.18457e-05 > 1 > 14_R_13_9_16_15 > 14_R_13_9_16_15 > ZINC04455886-907 $$$$ ZINC04466740 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.1453 1.4497 -0.8081 C 0 0 0 0 0 0 0.8607 2.0028 -0.9752 C 0 0 0 0 0 0 -0.2777 1.2783 -0.5796 C 0 0 0 0 0 0 -0.1326 -0.0035 -0.0193 C 0 0 0 0 0 0 1.1506 -0.5597 0.1491 C 0 0 0 0 0 0 2.3011 0.1641 -0.2333 C 0 0 0 0 0 0 3.5603 -0.4701 -0.0496 N 0 0 0 0 0 0 4.7882 0.0743 0.0111 C 0 0 0 0 0 0 5.0104 1.2808 -0.0720 O 0 0 0 0 0 0 5.8740 -0.9397 0.2107 C 0 0 2 0 0 0 6.8993 -0.7448 1.3226 C 0 0 1 0 0 0 7.1890 -1.6776 1.8023 H 0 0 0 0 0 0 7.2984 -0.5419 -0.1243 C 0 0 1 0 0 0 7.4287 0.4920 -0.4405 H 0 0 0 0 0 0 8.2168 -1.5018 -0.8668 C 0 0 0 0 0 0 9.7148 -1.1501 -0.7639 C 0 0 0 0 0 0 10.0103 0.2803 -1.1831 C 0 0 0 0 0 0 10.9507 1.1293 -0.7209 C 0 0 0 0 0 0 12.0539 0.9278 0.3150 C 0 0 0 0 0 0 11.6962 0.2613 1.6573 C 0 0 0 0 0 0 10.4195 0.7786 2.2908 C 0 0 0 0 0 0 9.4032 -0.0195 2.6515 C 0 0 0 0 0 0 8.0990 0.4367 3.2713 C 0 0 0 0 0 0 6.9246 0.4474 2.2756 C 0 0 0 0 0 0 -1.5112 1.8102 -0.7418 F 0 0 0 0 0 0 2.9954 2.0295 -1.1354 H 0 0 0 0 0 0 0.7465 2.9845 -1.4101 H 0 0 0 0 0 0 -1.0103 -0.5567 0.2800 H 0 0 0 0 0 0 1.2389 -1.5451 0.5824 H 0 0 0 0 0 0 3.5293 -1.4632 0.1120 H 0 0 0 0 0 0 5.5960 -1.9726 0.0089 H 0 0 0 0 0 0 8.0535 -2.5154 -0.4989 H 0 0 0 0 0 0 7.9192 -1.5052 -1.9161 H 0 0 0 0 0 0 10.2834 -1.8163 -1.4133 H 0 0 0 0 0 0 10.0599 -1.3427 0.2442 H 0 0 0 0 0 0 9.3779 0.6472 -1.9793 H 0 0 0 0 0 0 10.9859 2.0991 -1.1970 H 0 0 0 0 0 0 12.4408 1.9231 0.5377 H 0 0 0 0 0 0 12.8791 0.3944 -0.1578 H 0 0 0 0 0 0 12.5080 0.4429 2.3624 H 0 0 0 0 0 0 11.6585 -0.8216 1.5498 H 0 0 0 0 0 0 10.3497 1.8459 2.4451 H 0 0 0 0 0 0 9.4862 -1.0822 2.4775 H 0 0 0 0 0 0 8.2208 1.4304 3.7045 H 0 0 0 0 0 0 7.8760 -0.2352 4.1007 H 0 0 0 0 0 0 6.9707 1.3674 1.6910 H 0 0 0 0 0 0 5.9832 0.4853 2.8247 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 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC04466740 > 11_R_10_13_24_12 > 13_R_10_11_15_14 > 23.1715 > 0.000114955 > 1 > 10_R_8_13_11_31 > 11_R_10_13_24_12 > 13_R_10_11_15_14 > 10_R_8_13_11_31 > 11_R_10_13_24_12 > 13_R_10_11_15_14 > ZINC04466740-908 $$$$ ZINC04467241 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.0544 3.5475 4.9282 C 0 0 0 0 0 0 -1.6439 2.7995 3.6732 C 0 0 0 0 0 0 -2.5791 1.9656 3.0276 C 0 0 0 0 0 0 -2.2381 1.2574 1.8557 C 0 0 0 0 0 0 -0.9345 1.3935 1.3158 C 0 0 0 0 0 0 -0.0028 2.2345 1.9607 C 0 0 0 0 0 0 -0.3445 2.9352 3.1350 C 0 0 0 0 0 0 0.6864 3.8335 3.7931 C 0 0 0 0 0 0 -0.5043 0.6773 0.0431 C 0 0 0 0 0 0 -1.1621 1.5278 -1.4140 S 0 0 0 0 0 0 -2.8056 0.7487 -1.5035 C 0 0 0 0 0 0 -4.0166 1.2302 -0.2317 S 0 0 0 0 0 0 -3.3007 0.3855 1.2011 C 0 0 0 0 0 0 -3.4042 0.9999 -2.8859 C 0 0 0 0 0 0 -3.6977 2.3277 -3.2656 C 0 0 0 0 0 0 -4.2564 2.6094 -4.5237 C 0 0 0 0 0 0 -4.5198 1.5560 -5.4166 C 0 0 0 0 0 0 -4.2281 0.2197 -5.0698 C 0 0 0 0 0 0 -3.6735 -0.0646 -3.7900 C 0 0 0 0 0 0 -4.5288 -0.8275 -6.0651 N 0 3 0 0 0 0 -3.5951 -1.3508 -6.6716 O 0 0 0 0 0 0 -5.7122 -1.0082 -6.3546 O 0 5 0 0 0 0 -1.4164 3.2662 5.7658 H 0 0 0 0 0 0 -1.9733 4.6232 4.7721 H 0 0 0 0 0 0 -3.0859 3.3264 5.2029 H 0 0 0 0 0 0 -3.5782 1.8728 3.4274 H 0 0 0 0 0 0 0.9846 2.3491 1.5379 H 0 0 0 0 0 0 0.8817 3.5059 4.8141 H 0 0 0 0 0 0 1.6312 3.8188 3.2494 H 0 0 0 0 0 0 0.3311 4.8637 3.8179 H 0 0 0 0 0 0 -0.8021 -0.3708 0.0477 H 0 0 0 0 0 0 0.5830 0.6812 -0.0302 H 0 0 0 0 0 0 -2.6425 -0.3197 -1.3813 H 0 0 0 0 0 0 -4.1046 0.1920 1.9109 H 0 0 0 0 0 0 -2.9067 -0.5904 0.9189 H 0 0 0 0 0 0 -3.4920 3.1307 -2.5739 H 0 0 0 0 0 0 -4.4807 3.6275 -4.8006 H 0 0 0 0 0 0 -4.9486 1.7611 -6.3847 H 0 0 0 0 0 0 -3.4143 -1.3582 -3.4166 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 3 20 1 22 -1 39 -1 M END > ZINC04467241 > 45.8593 > 0.00010557 > 1 > ZINC04467241-909 $$$$ ZINC04470333 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.1064 -1.3919 0.3602 C 0 0 0 0 0 0 7.2638 -0.1335 0.3676 C 0 0 0 0 0 0 6.2256 0.0169 1.3095 C 0 0 0 0 0 0 5.4397 1.1849 1.3165 C 0 0 0 0 0 0 5.6891 2.2141 0.3799 C 0 0 0 0 0 0 6.7253 2.0572 -0.5688 C 0 0 0 0 0 0 7.5094 0.8879 -0.5725 C 0 0 0 0 0 0 4.8880 3.4028 0.3807 N 0 0 0 0 0 0 3.7683 3.3840 -0.4096 C 0 0 0 0 0 0 3.4331 2.3399 -0.9737 O 0 0 0 0 0 0 2.9883 4.6342 -0.5200 C 0 0 0 0 0 0 1.9553 4.8425 -1.3792 C 0 0 0 0 0 0 1.4381 4.0248 -2.4896 C 0 0 0 0 0 0 2.1989 3.2776 -3.4266 C 0 0 0 0 0 0 1.3174 2.6826 -4.2835 C 0 0 0 0 0 0 0.0324 3.0613 -3.9051 N 0 0 0 0 0 0 0.1119 3.8867 -2.7878 C 0 0 0 0 0 0 -1.1052 4.4495 -2.1229 C 0 0 0 0 0 0 -1.1977 2.6468 -4.5608 C 0 0 0 0 0 0 1.5827 1.7725 -5.4384 C 0 0 0 0 0 0 3.3491 5.7153 0.3987 C 0 0 0 0 0 0 2.7307 6.7739 0.5140 O 0 0 0 0 0 0 4.4465 5.5387 1.1359 N 0 0 0 0 0 0 5.2691 4.4689 1.1648 C 0 0 0 0 0 0 6.6149 4.5828 2.1505 S 0 0 0 0 0 0 7.6572 -2.1409 -0.2922 H 0 0 0 0 0 0 9.1149 -1.1833 0.0019 H 0 0 0 0 0 0 8.1870 -1.8125 1.3630 H 0 0 0 0 0 0 6.0259 -0.7628 2.0300 H 0 0 0 0 0 0 4.6459 1.2867 2.0418 H 0 0 0 0 0 0 6.9241 2.8317 -1.2948 H 0 0 0 0 0 0 8.2993 0.7792 -1.3014 H 0 0 0 0 0 0 1.4642 5.8045 -1.3344 H 0 0 0 0 0 0 3.2734 3.1747 -3.4681 H 0 0 0 0 0 0 -1.5628 5.2209 -2.7421 H 0 0 0 0 0 0 -1.8460 3.6713 -1.9392 H 0 0 0 0 0 0 -0.8587 4.8974 -1.1606 H 0 0 0 0 0 0 -1.5809 1.7473 -4.0789 H 0 0 0 0 0 0 -1.9478 3.4346 -4.4977 H 0 0 0 0 0 0 -1.0209 2.4391 -5.6155 H 0 0 0 0 0 0 1.0056 0.8518 -5.3520 H 0 0 0 0 0 0 1.3266 2.2545 -6.3818 H 0 0 0 0 0 0 2.6370 1.4982 -5.4798 H 0 0 0 0 0 0 4.7024 6.3078 1.7351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 M END > ZINC04470333 > -7.88047 > 0.0001032 > 1 > ZINC04470333-910 $$$$ ZINC04473190 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 0.3334 4.9350 0.8552 C 0 0 0 0 0 0 0.1814 6.3350 0.8435 C 0 0 0 0 0 0 -0.9431 6.9163 0.2305 C 0 0 0 0 0 0 -1.9173 6.0978 -0.3696 C 0 0 0 0 0 0 -1.7668 4.6973 -0.3589 C 0 0 0 0 0 0 -0.6376 4.1080 0.2480 C 0 0 0 0 0 0 -0.5269 2.7678 0.2535 N 0 0 0 0 0 0 0.5435 1.8831 0.1953 C 0 0 0 0 0 0 1.8311 2.2346 0.1799 N 0 0 0 0 0 0 2.6718 1.1337 0.1200 N 0 0 0 0 0 0 2.0034 -0.0282 0.0877 C 0 0 0 0 0 0 0.2467 0.1567 0.1298 S 0 0 0 0 0 0 2.7185 -1.3571 0.0208 C 0 0 0 0 0 0 3.5772 -1.4417 -1.2690 C 0 0 0 0 0 0 4.3367 -2.7847 -1.3294 C 0 0 0 0 0 0 5.2499 -2.9192 -0.0920 C 0 0 0 0 0 0 4.3878 -2.8837 1.1882 C 0 0 0 0 0 0 3.6285 -1.5414 1.2642 C 0 0 0 0 0 0 3.3761 -4.0471 1.1634 C 0 0 0 0 0 0 2.4681 -3.8990 -0.0741 C 0 0 0 0 0 0 3.3250 -3.9479 -1.3552 C 0 0 0 0 0 0 1.7184 -2.5507 -0.0058 C 0 0 0 0 0 0 -1.0903 8.2614 0.2201 F 0 0 0 0 0 0 1.2007 4.5076 1.3369 H 0 0 0 0 0 0 0.9268 6.9645 1.3055 H 0 0 0 0 0 0 -2.7787 6.5491 -0.8382 H 0 0 0 0 0 0 -2.5239 4.0867 -0.8280 H 0 0 0 0 0 0 -1.4032 2.2915 0.1154 H 0 0 0 0 0 0 2.9471 -1.3241 -2.1516 H 0 0 0 0 0 0 4.2929 -0.6184 -1.2977 H 0 0 0 0 0 0 4.9460 -2.8145 -2.2336 H 0 0 0 0 0 0 5.9857 -2.1137 -0.0752 H 0 0 0 0 0 0 5.8169 -3.8499 -0.1401 H 0 0 0 0 0 0 5.0331 -2.9836 2.0618 H 0 0 0 0 0 0 4.3461 -0.7218 1.3285 H 0 0 0 0 0 0 3.0349 -1.4946 2.1781 H 0 0 0 0 0 0 3.8996 -5.0039 1.1377 H 0 0 0 0 0 0 2.7783 -4.0496 2.0760 H 0 0 0 0 0 0 1.7454 -4.7158 -0.0916 H 0 0 0 0 0 0 2.6908 -3.8797 -2.2402 H 0 0 0 0 0 0 3.8476 -4.9030 -1.4259 H 0 0 0 0 0 0 1.0851 -2.5362 0.8824 H 0 0 0 0 0 0 1.0497 -2.4676 -0.8638 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 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC04473190 > 9.21766 > 9.22583e-05 > 1 > ZINC04473190-911 $$$$ ZINC04506918 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.2412 5.0785 0.7521 C 0 0 0 0 0 0 -5.4982 4.6230 -0.5548 C 0 0 0 0 0 0 -4.6995 3.6079 -1.1169 C 0 0 0 0 0 0 -3.6310 3.0475 -0.3825 C 0 0 0 0 0 0 -3.3923 3.4974 0.9391 C 0 0 0 0 0 0 -4.1915 4.5129 1.5003 C 0 0 0 0 0 0 -2.7902 1.9650 -0.9986 C 0 0 0 0 0 0 -3.3050 1.1549 -1.7668 O 0 0 0 0 0 0 -1.4870 2.0662 -0.6812 N 0 0 0 0 0 0 -0.3970 1.3215 -1.0032 C 0 0 0 0 0 0 -0.3686 -0.1735 -1.7662 S 0 0 0 0 0 0 0.6970 1.9432 -0.4501 N 0 0 0 0 0 0 1.7657 1.2496 0.3110 C 0 0 0 0 0 0 2.8789 0.6355 -0.5664 C 0 0 0 0 0 0 4.0423 0.1441 0.3102 C 0 0 0 0 0 0 3.5530 -0.8440 1.3839 C 0 0 0 0 0 0 2.4386 -0.2317 2.2509 C 0 0 0 0 0 0 1.2655 0.2564 1.3853 C 0 0 0 0 0 0 1.0262 3.3646 -0.7347 C 0 0 0 0 0 0 0.4623 4.3372 0.3258 C 0 0 0 0 0 0 0.9897 5.7605 0.0875 C 0 0 0 0 0 0 0.6685 6.2422 -1.3376 C 0 0 0 0 0 0 1.2210 5.2718 -2.3956 C 0 0 0 0 0 0 0.6985 3.8443 -2.1707 C 0 0 0 0 0 0 -5.8571 5.8545 1.1840 H 0 0 0 0 0 0 -6.3115 5.0483 -1.1257 H 0 0 0 0 0 0 -4.9068 3.2572 -2.1191 H 0 0 0 0 0 0 -2.6071 3.0614 1.5403 H 0 0 0 0 0 0 -4.0068 4.8534 2.5094 H 0 0 0 0 0 0 -1.2706 2.8749 -0.1271 H 0 0 0 0 0 0 2.2541 2.0333 0.8922 H 0 0 0 0 0 0 2.5019 -0.2035 -1.1500 H 0 0 0 0 0 0 3.2462 1.3685 -1.2852 H 0 0 0 0 0 0 4.5275 0.9957 0.7888 H 0 0 0 0 0 0 4.8003 -0.3310 -0.3137 H 0 0 0 0 0 0 4.3883 -1.1514 2.0142 H 0 0 0 0 0 0 3.1828 -1.7504 0.9019 H 0 0 0 0 0 0 2.8409 0.6004 2.8303 H 0 0 0 0 0 0 2.0849 -0.9676 2.9739 H 0 0 0 0 0 0 0.5155 0.7298 2.0198 H 0 0 0 0 0 0 0.7871 -0.6106 0.9302 H 0 0 0 0 0 0 2.1129 3.4418 -0.6682 H 0 0 0 0 0 0 -0.6257 4.3671 0.3036 H 0 0 0 0 0 0 0.7464 4.0093 1.3269 H 0 0 0 0 0 0 2.0689 5.7839 0.2468 H 0 0 0 0 0 0 0.5574 6.4458 0.8177 H 0 0 0 0 0 0 1.0854 7.2379 -1.4952 H 0 0 0 0 0 0 -0.4115 6.3405 -1.4581 H 0 0 0 0 0 0 2.3115 5.2731 -2.3600 H 0 0 0 0 0 0 0.9476 5.6145 -3.3944 H 0 0 0 0 0 0 1.1514 3.1730 -2.9026 H 0 0 0 0 0 0 -0.3745 3.8347 -2.3630 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 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 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 M END > ZINC04506918 > 37.4229 > 8.4464e-05 > 1 > ZINC04506918-912 $$$$ ZINC04513927 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 1.0730 -0.6431 -1.2366 C 0 0 0 0 0 0 -0.0612 0.1834 -1.3465 C 0 0 0 0 0 0 -0.0882 1.4393 -0.7131 C 0 0 0 0 0 0 1.0458 1.8824 0.0161 C 0 0 0 0 0 0 2.1724 1.0451 0.1318 C 0 0 0 0 0 0 2.1926 -0.2234 -0.4861 C 0 0 0 0 0 0 3.2979 -0.9870 -0.3764 N 0 0 0 0 0 0 3.5615 -2.2920 -0.1709 C 0 0 0 0 0 0 4.8832 -2.7593 0.0600 C 0 0 0 0 0 0 6.1973 -2.1171 0.1038 C 0 0 0 0 0 0 7.1794 -3.0411 0.4216 C 0 0 0 0 0 0 6.5943 -4.6671 0.6354 S 0 0 0 0 0 0 4.9539 -4.1635 0.3097 C 0 0 0 0 0 0 3.9146 -5.0424 0.3231 N 0 0 0 0 0 0 2.7566 -4.4425 0.0746 C 0 0 0 0 0 0 2.5284 -3.1550 -0.1602 N 0 0 0 0 0 0 8.6430 -2.7995 0.6378 C 0 0 0 0 0 0 8.9323 -1.5025 1.4036 C 0 0 0 0 0 0 8.9058 -0.2493 0.5136 C 0 0 0 0 0 0 7.8481 -0.2694 -0.6043 C 0 0 0 0 0 0 6.4309 -0.6416 -0.1426 C 0 0 0 0 0 0 1.0678 3.1177 0.6244 O 0 0 0 0 0 0 0.0571 4.0133 0.1741 C 0 0 0 0 0 0 -1.2923 3.2805 0.1193 C 0 0 0 0 0 0 -1.2167 2.2185 -0.8249 O 0 0 0 0 0 0 1.0740 -1.6045 -1.7293 H 0 0 0 0 0 0 -0.9174 -0.1513 -1.9122 H 0 0 0 0 0 0 3.0200 1.3937 0.7022 H 0 0 0 0 0 0 4.1307 -0.4492 -0.2021 H 0 0 0 0 0 0 1.8864 -5.0825 0.0692 H 0 0 0 0 0 0 9.0539 -3.6297 1.2139 H 0 0 0 0 0 0 9.1754 -2.8159 -0.3137 H 0 0 0 0 0 0 8.2253 -1.4022 2.2287 H 0 0 0 0 0 0 9.9180 -1.5678 1.8658 H 0 0 0 0 0 0 8.7597 0.6278 1.1453 H 0 0 0 0 0 0 9.8849 -0.1201 0.0504 H 0 0 0 0 0 0 7.8187 0.7294 -1.0418 H 0 0 0 0 0 0 8.1544 -0.9281 -1.4181 H 0 0 0 0 0 0 6.1702 -0.0627 0.7446 H 0 0 0 0 0 0 5.7632 -0.3007 -0.9332 H 0 0 0 0 0 0 0.0032 4.8585 0.8604 H 0 0 0 0 0 0 0.3233 4.4095 -0.8069 H 0 0 0 0 0 0 -1.5604 2.8862 1.1006 H 0 0 0 0 0 0 -2.0853 3.9651 -0.1820 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 1 0 0 0 7 29 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 21 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC04513927 > -21.3168 > 9.9481e-05 > 1 > ZINC04513927-913 $$$$ ZINC04516978 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.4749 0.3129 0.9243 C 0 0 0 0 0 0 -1.4781 1.3801 0.4850 C 0 0 0 0 0 0 -1.8419 2.7390 0.6057 C 0 0 0 0 0 0 -0.9363 3.7401 0.2138 C 0 0 0 0 0 0 0.6870 2.1007 -0.4222 C 0 0 0 0 0 0 -0.1967 1.0491 -0.0362 C 0 0 0 0 0 0 0.1987 -0.3524 -0.1418 C 0 0 0 0 0 0 0.5122 -1.4602 -0.2313 N 0 0 0 0 0 0 1.9340 1.9092 -0.9357 N 0 0 0 0 0 0 2.2381 1.1607 -2.1500 C 0 0 1 0 0 0 1.3780 0.5847 -2.4933 H 0 0 0 0 0 0 2.5570 2.2608 -3.1745 C 0 0 0 0 0 0 3.1895 3.3741 -2.3290 C 0 0 0 0 0 0 3.0416 2.8574 -0.8868 C 0 0 2 0 0 0 2.8393 3.6816 -0.2018 H 0 0 0 0 0 0 4.2941 2.1018 -0.3885 C 0 0 0 0 0 0 4.7040 0.8847 -1.2805 C 0 0 0 0 0 0 3.4205 0.1931 -1.8515 C 0 0 0 0 0 0 5.7863 1.2610 -2.3106 C 0 0 0 0 0 0 5.6743 0.9882 -3.6977 C 0 0 0 0 0 0 6.7052 1.3443 -4.5903 C 0 0 0 0 0 0 7.8749 1.9596 -4.1135 C 0 0 0 0 0 0 8.0188 2.2070 -2.7385 C 0 0 0 0 0 0 6.9876 1.8519 -1.8473 C 0 0 0 0 0 0 8.8606 2.3021 -4.9735 F 0 0 0 0 0 0 5.2724 -0.0438 -0.3864 O 0 0 0 0 0 0 -1.2626 5.2167 0.3172 C 0 0 0 0 0 0 -2.0634 -0.2926 1.7333 H 0 0 0 0 0 0 -3.4047 0.7538 1.2855 H 0 0 0 0 0 0 -2.7269 -0.3491 0.0945 H 0 0 0 0 0 0 -2.8126 3.0138 1.0013 H 0 0 0 0 0 0 3.1783 1.9333 -4.0049 H 0 0 0 0 0 0 1.6292 2.6295 -3.6157 H 0 0 0 0 0 0 2.6409 4.3067 -2.4695 H 0 0 0 0 0 0 4.2288 3.5713 -2.5975 H 0 0 0 0 0 0 5.1176 2.7989 -0.2389 H 0 0 0 0 0 0 4.0568 1.7448 0.6161 H 0 0 0 0 0 0 3.6311 -0.4692 -2.6892 H 0 0 0 0 0 0 3.0449 -0.4922 -1.0896 H 0 0 0 0 0 0 4.8154 0.4965 -4.1217 H 0 0 0 0 0 0 6.6094 1.1389 -5.6467 H 0 0 0 0 0 0 8.9276 2.6614 -2.3707 H 0 0 0 0 0 0 7.1363 2.0265 -0.7911 H 0 0 0 0 0 0 5.7663 -0.6822 -0.8842 H 0 0 0 0 0 0 -1.2118 5.6940 -0.6623 H 0 0 0 0 0 0 -2.2674 5.3746 0.7115 H 0 0 0 0 0 0 -0.5616 5.7216 0.9833 H 0 0 0 0 0 0 0.2695 3.3845 -0.2748 N 0 3 0 0 0 0 0.8986 4.1378 -0.5589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 27 1 0 0 0 4 48 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 48 2 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 26 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC04516978 > 10_S_9_18_12_11 > 14_R_9_16_13_15 > 83.3056 > 9.25021e-05 > 1 > 10_S_9_18_12_11 > 14_R_9_16_13_15 > 10_S_9_18_12_11 > 14_R_9_16_13_15 > ZINC04516978-914 $$$$ ZINC04540691 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.0035 -0.0943 -0.2753 C 0 0 0 0 0 0 2.5932 1.3317 -0.0379 C 0 0 0 0 0 0 3.4732 2.3539 0.2394 C 0 0 0 0 0 0 2.6474 3.8793 0.4570 S 0 0 0 0 0 0 1.1007 3.1390 0.1733 C 0 0 0 0 0 0 1.2392 1.8001 -0.0718 C 0 0 0 0 0 0 -0.0188 1.0521 -0.3336 C 0 0 0 0 0 0 -0.0685 -0.1520 -0.5771 O 0 0 0 0 0 0 -1.1273 1.8095 -0.2862 N 0 0 0 0 0 0 -1.9902 1.3342 -0.4809 H 0 0 0 0 0 0 -1.1604 3.1926 -0.0113 C 0 0 0 0 0 0 -0.0653 3.8744 0.2095 N 0 0 0 0 0 0 -2.4829 3.8959 0.0038 C 0 0 0 0 0 0 -3.6746 3.1770 0.2551 C 0 0 0 0 0 0 -4.9170 3.8408 0.2677 C 0 0 0 0 0 0 -4.9876 5.2306 0.0329 C 0 0 0 0 0 0 -3.7995 5.9506 -0.2110 C 0 0 0 0 0 0 -2.5560 5.2893 -0.2233 C 0 0 0 0 0 0 -6.3280 5.9530 0.0467 C 0 0 0 0 0 0 -7.2569 5.4368 -1.0623 C 0 0 0 0 0 0 -6.9942 5.8757 1.4284 C 0 0 0 0 0 0 4.9599 2.2832 0.3619 C 0 0 0 0 0 0 2.7008 -0.4279 -1.2681 H 0 0 0 0 0 0 4.0807 -0.2372 -0.1992 H 0 0 0 0 0 0 2.5355 -0.7613 0.4491 H 0 0 0 0 0 0 -3.6538 2.1161 0.4544 H 0 0 0 0 0 0 -5.8185 3.2785 0.4636 H 0 0 0 0 0 0 -3.8326 7.0159 -0.3890 H 0 0 0 0 0 0 -1.6573 5.8600 -0.4120 H 0 0 0 0 0 0 -6.1389 7.0078 -0.1592 H 0 0 0 0 0 0 -8.1914 5.9980 -1.0846 H 0 0 0 0 0 0 -6.7885 5.5404 -2.0417 H 0 0 0 0 0 0 -7.5071 4.3849 -0.9240 H 0 0 0 0 0 0 -6.3412 6.2877 2.1986 H 0 0 0 0 0 0 -7.9243 6.4441 1.4484 H 0 0 0 0 0 0 -7.2291 4.8486 1.7080 H 0 0 0 0 0 0 5.3843 3.2618 0.5877 H 0 0 0 0 0 0 5.2508 1.6015 1.1612 H 0 0 0 0 0 0 5.4089 1.9316 -0.5671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 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 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 20 1 0 0 0 19 21 1 0 0 0 19 30 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 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC04540691 > -5.4857 > 8.99848e-05 > 1 > ZINC04540691-915 $$$$ ZINC04540691 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.0546 -0.0235 -0.4241 C 0 0 0 0 0 0 2.6194 1.3700 -0.0659 C 0 0 0 0 0 0 3.4806 2.3574 0.3704 C 0 0 0 0 0 0 2.6458 3.8608 0.7009 S 0 0 0 0 0 0 1.1388 3.1400 0.2444 C 0 0 0 0 0 0 1.2642 1.8394 -0.1331 C 0 0 0 0 0 0 0.0018 1.1243 -0.5449 C 0 0 0 0 0 0 0.0488 -0.0545 -0.8931 O 0 0 0 0 0 0 -1.2056 1.8449 -0.5114 N 0 0 0 0 0 0 -0.1269 4.7233 0.5821 H 0 0 0 0 0 0 -1.2351 3.0998 -0.1455 C 0 0 0 0 0 0 -0.0847 3.7733 0.2460 N 0 0 0 0 0 0 -2.5368 3.8257 -0.1084 C 0 0 0 0 0 0 -3.7131 3.1589 0.2955 C 0 0 0 0 0 0 -4.9396 3.8499 0.3408 C 0 0 0 0 0 0 -5.0046 5.2136 -0.0199 C 0 0 0 0 0 0 -3.8282 5.8774 -0.4290 C 0 0 0 0 0 0 -2.6002 5.1880 -0.4738 C 0 0 0 0 0 0 -6.3286 5.9642 0.0239 C 0 0 0 0 0 0 -7.3446 5.3695 -0.9626 C 0 0 0 0 0 0 -6.8923 6.0279 1.4512 C 0 0 0 0 0 0 4.9580 2.2648 0.5723 C 0 0 0 0 0 0 2.8087 -0.2561 -1.4605 H 0 0 0 0 0 0 4.1277 -0.1696 -0.3068 H 0 0 0 0 0 0 2.5575 -0.7625 0.2048 H 0 0 0 0 0 0 -3.6752 2.1147 0.5721 H 0 0 0 0 0 0 -5.8310 3.3253 0.6518 H 0 0 0 0 0 0 -3.8620 6.9181 -0.7166 H 0 0 0 0 0 0 -1.7136 5.7075 -0.8055 H 0 0 0 0 0 0 -6.1388 6.9912 -0.2919 H 0 0 0 0 0 0 -8.2699 5.9458 -0.9698 H 0 0 0 0 0 0 -6.9476 5.3719 -1.9783 H 0 0 0 0 0 0 -7.5986 4.3400 -0.7096 H 0 0 0 0 0 0 -6.1780 6.4930 2.1313 H 0 0 0 0 0 0 -7.8099 6.6156 1.4857 H 0 0 0 0 0 0 -7.1213 5.0354 1.8398 H 0 0 0 0 0 0 5.3693 3.2100 0.9272 H 0 0 0 0 0 0 5.2014 1.4987 1.3087 H 0 0 0 0 0 0 5.4618 2.0124 -0.3609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 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 20 1 0 0 0 19 21 1 0 0 0 19 30 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 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC04540691 > -5.42971 > 8.20322e-05 > 1 > ZINC04540691-916 $$$$ ZINC04540691 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.0238 -0.1166 -0.0212 C 0 0 0 0 0 0 2.5894 1.3235 0.0003 C 0 0 0 0 0 0 3.4604 2.3944 0.0133 C 0 0 0 0 0 0 2.6800 3.9531 0.0373 S 0 0 0 0 0 0 1.0983 3.2034 0.0306 C 0 0 0 0 0 0 1.2066 1.7835 0.0102 C 0 0 0 0 0 0 -0.0446 1.1268 0.0040 C 0 0 0 0 0 0 -0.1118 -0.2320 -0.0151 O 0 0 0 0 0 0 -1.1863 1.8323 0.0168 N 0 0 0 0 0 0 0.7594 -0.5914 -0.0223 H 0 0 0 0 0 0 -1.1552 3.1678 0.0356 C 0 0 0 0 0 0 -0.0542 3.9247 0.0436 N 0 0 0 0 0 0 -2.4631 3.8749 0.0488 C 0 0 0 0 0 0 -3.6816 3.1521 0.0416 C 0 0 0 0 0 0 -4.9216 3.8206 0.0541 C 0 0 0 0 0 0 -4.9726 5.2299 0.0742 C 0 0 0 0 0 0 -3.7670 5.9604 0.0815 C 0 0 0 0 0 0 -2.5277 5.2903 0.0690 C 0 0 0 0 0 0 -6.3090 5.9592 0.0878 C 0 0 0 0 0 0 -7.1186 5.6731 -1.1857 C 0 0 0 0 0 0 -7.1123 5.6371 1.3566 C 0 0 0 0 0 0 4.9539 2.3368 0.0088 C 0 0 0 0 0 0 2.6553 -0.6285 -0.9108 H 0 0 0 0 0 0 4.1087 -0.2232 -0.0253 H 0 0 0 0 0 0 2.6596 -0.6535 0.8554 H 0 0 0 0 0 0 -3.6736 2.0719 0.0263 H 0 0 0 0 0 0 -5.8339 3.2426 0.0482 H 0 0 0 0 0 0 -3.7827 7.0404 0.0969 H 0 0 0 0 0 0 -1.6209 5.8772 0.0751 H 0 0 0 0 0 0 -6.1021 7.0305 0.1024 H 0 0 0 0 0 0 -8.0478 6.2430 -1.1974 H 0 0 0 0 0 0 -6.5524 5.9485 -2.0761 H 0 0 0 0 0 0 -7.3771 4.6176 -1.2715 H 0 0 0 0 0 0 -6.5418 5.8873 2.2517 H 0 0 0 0 0 0 -8.0415 6.2064 1.3890 H 0 0 0 0 0 0 -7.3705 4.5796 1.4138 H 0 0 0 0 0 0 5.3901 3.3362 0.0219 H 0 0 0 0 0 0 5.3247 1.8026 0.8837 H 0 0 0 0 0 0 5.3204 1.8276 -0.8827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 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 20 1 0 0 0 19 21 1 0 0 0 19 30 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 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC04540691 > -35.2056 > 6.65212e-05 > 1 > ZINC04540691-917 $$$$ ZINC04586896 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 6.0873 12.0880 0.8993 C 0 0 0 0 0 0 5.6331 10.6495 0.7304 C 0 0 0 0 0 0 4.8153 10.3077 -0.3670 C 0 0 0 0 0 0 4.3817 8.9818 -0.5486 C 0 0 0 0 0 0 4.7667 7.9802 0.3693 C 0 0 0 0 0 0 5.5811 8.3216 1.4723 C 0 0 0 0 0 0 6.0178 9.6502 1.6562 C 0 0 0 0 0 0 6.8969 9.9860 2.8475 C 0 0 0 0 0 0 4.3233 6.6295 0.1910 N 0 0 0 0 0 0 3.1255 6.3025 0.7665 C 0 0 0 0 0 0 2.4821 7.1389 1.4110 O 0 0 0 0 0 0 2.6238 4.9296 0.5847 C 0 0 0 0 0 0 1.4082 4.5873 1.0845 C 0 0 0 0 0 0 0.6253 3.3909 0.9997 C 0 0 0 0 0 0 0.0991 2.6718 2.0453 C 0 0 0 0 0 0 -0.6747 1.5586 1.5950 C 0 0 0 0 0 0 -0.7400 1.4612 0.2301 C 0 0 0 0 0 0 0.1440 2.7408 -0.5485 S 0 0 0 0 0 0 0.3146 3.0081 3.4897 C 0 0 0 0 0 0 3.5038 3.9872 -0.1156 C 0 0 0 0 0 0 3.2938 2.7861 -0.2683 O 0 0 0 0 0 0 4.6340 4.4891 -0.6174 N 0 0 0 0 0 0 5.1042 5.7518 -0.5281 C 0 0 0 0 0 0 6.5603 6.0679 -1.2860 S 0 0 0 0 0 0 5.7328 12.4913 1.8479 H 0 0 0 0 0 0 7.1755 12.1491 0.8795 H 0 0 0 0 0 0 5.7028 12.7238 0.1015 H 0 0 0 0 0 0 4.5147 11.0622 -1.0792 H 0 0 0 0 0 0 3.7559 8.7387 -1.3945 H 0 0 0 0 0 0 5.8738 7.5580 2.1779 H 0 0 0 0 0 0 6.4123 10.7281 3.4822 H 0 0 0 0 0 0 7.0971 9.1047 3.4571 H 0 0 0 0 0 0 7.8547 10.3854 2.5138 H 0 0 0 0 0 0 0.8586 5.3680 1.5916 H 0 0 0 0 0 0 -1.1550 0.8755 2.2809 H 0 0 0 0 0 0 -1.2526 0.7215 -0.3671 H 0 0 0 0 0 0 -0.1194 3.9771 3.7366 H 0 0 0 0 0 0 -0.1403 2.2671 4.1471 H 0 0 0 0 0 0 1.3774 3.0496 3.7289 H 0 0 0 0 0 0 5.2162 3.8357 -1.1178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC04586896 > -2.27286 > 7.76016e-05 > 1 > ZINC04586896-918 $$$$ ZINC04627722 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -5.8553 2.6046 5.8789 C 0 0 0 0 0 0 -4.9752 2.2248 4.6930 C 0 0 0 0 0 0 -5.5168 2.0479 3.3908 C 0 0 0 0 0 0 -6.8829 2.3034 3.1130 C 0 0 0 0 0 0 -7.4576 2.1511 1.9065 N 0 0 0 0 0 0 -6.6784 1.7330 0.8999 C 0 0 0 0 0 0 -5.3100 1.4583 1.0475 C 0 0 0 0 0 0 -4.6918 1.6160 2.3152 C 0 0 0 0 0 0 -3.3074 1.3672 2.5453 C 0 0 0 0 0 0 -2.7766 1.6006 3.8388 C 0 0 0 0 0 0 -3.5869 2.0468 4.9250 C 0 0 0 0 0 0 -2.6979 2.2155 6.0618 C 0 0 0 0 0 0 -2.8245 2.6594 7.4020 C 0 0 0 0 0 0 -1.7306 2.6978 8.2895 C 0 0 0 0 0 0 -0.4588 2.2833 7.8284 C 0 0 0 0 0 0 -0.2974 1.8508 6.5008 C 0 0 0 0 0 0 -1.4012 1.8230 5.6294 C 0 0 0 0 0 0 -1.4692 1.4545 4.2967 N 0 0 0 0 0 0 -0.6965 1.1378 3.7285 H 0 0 0 0 0 0 -1.9828 3.1468 9.5678 O 0 0 0 0 0 0 -0.9005 3.1997 10.4853 C 0 0 0 0 0 0 -2.3549 0.8710 1.4443 C 0 0 0 0 0 0 -1.6721 -0.7503 1.8963 S 0 0 0 0 0 0 -0.7124 -1.0962 0.3965 C 0 0 0 0 0 0 0.3450 -0.0146 0.1185 C 0 0 0 0 0 0 -0.2526 1.3412 -0.2935 C 0 0 0 0 0 0 -1.1241 2.1531 1.0743 S 0 0 0 0 0 0 -5.8683 3.6859 6.0176 H 0 0 0 0 0 0 -6.8783 2.2451 5.7910 H 0 0 0 0 0 0 -5.4839 2.1408 6.7901 H 0 0 0 0 0 0 -7.5648 2.6649 3.8654 H 0 0 0 0 0 0 -7.1583 1.6189 -0.0609 H 0 0 0 0 0 0 -4.7946 1.1430 0.1582 H 0 0 0 0 0 0 -3.7802 2.9939 7.7699 H 0 0 0 0 0 0 0.4089 2.2937 8.4693 H 0 0 0 0 0 0 0.6771 1.5443 6.1514 H 0 0 0 0 0 0 -0.4743 2.2103 10.6563 H 0 0 0 0 0 0 -0.1181 3.8768 10.1400 H 0 0 0 0 0 0 -1.2599 3.5736 11.4439 H 0 0 0 0 0 0 -2.8752 0.6951 0.5109 H 0 0 0 0 0 0 -1.3910 -1.1987 -0.4510 H 0 0 0 0 0 0 -0.2255 -2.0631 0.5272 H 0 0 0 0 0 0 0.9937 0.1089 0.9868 H 0 0 0 0 0 0 0.9902 -0.3647 -0.6881 H 0 0 0 0 0 0 0.5427 2.0091 -0.6258 H 0 0 0 0 0 0 -0.9345 1.2218 -1.1361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC04627722 > 9.88024 > 7.27491e-05 > 1 > ZINC04627722-919 $$$$