ZINC04617932 3D Structure written by MMmdl. 15 16 0 0 1 0 999 V2000 2.0736 0.9436 0.0002 C 0 0 0 0 0 0 2.5249 -0.3580 0.0003 C 0 0 0 0 0 0 1.4162 -1.1982 0.0002 N 0 0 0 0 0 0 0.2813 -0.4281 0.0002 C 0 0 0 0 0 0 0.6520 0.8729 0.0001 C 0 0 0 0 0 0 -0.2999 1.9063 0.0001 N 0 0 0 0 0 0 -1.5544 1.5339 0.0000 C 0 0 0 0 0 0 -1.9735 0.1812 0.0000 N 0 0 0 0 0 0 -1.1154 -0.8582 0.0001 C 0 0 0 0 0 0 -1.4542 -2.0392 0.0001 O 0 0 0 0 0 0 2.6901 1.8313 0.0002 H 0 0 0 0 0 0 3.5287 -0.7591 0.0003 H 0 0 0 0 0 0 1.4107 -2.2093 0.0003 H 0 0 0 0 0 0 -2.3792 2.2479 -0.0000 H 0 0 0 0 0 0 -2.9543 -0.0397 -0.0000 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 M END > ZINC04617932 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -13.6537 > 0.000256433 > 1 $$$$ ZINC00391097 3D Structure written by MMmdl. 14 15 0 0 1 0 999 V2000 -2.4330 0.3293 -0.0003 C 0 0 0 0 0 0 -1.4163 1.2106 -0.0003 N 0 0 0 0 0 0 -0.2705 0.4471 -0.0001 C 0 0 0 0 0 0 1.1241 0.8645 0.0001 C 0 0 0 0 0 0 1.4717 2.0423 -0.0001 O 0 0 0 0 0 0 1.9691 -0.1864 0.0003 N 0 0 0 0 0 0 1.5343 -1.5368 0.0005 C 0 0 0 0 0 0 0.2763 -1.8982 0.0004 N 0 0 0 0 0 0 -0.6614 -0.8547 0.0001 C 0 0 0 0 0 0 -2.0503 -0.9538 -0.0001 N 0 0 0 0 0 0 -3.4715 0.6282 -0.0005 H 0 0 0 0 0 0 -1.4590 2.2187 -0.0005 H 0 0 0 0 0 0 2.9540 0.0221 0.0004 H 0 0 0 0 0 0 2.3516 -2.2592 0.0007 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 9 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 M END > ZINC00391097 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -25.2209 > 0.000237163 > 1 $$$$ ZINC00005543 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -3.7009 0.1821 -0.3431 C 0 0 0 0 0 0 -4.4671 -0.1606 0.7408 C 0 0 0 0 0 0 -3.5257 -0.2125 2.2041 S 0 0 0 0 0 0 -2.0916 0.2383 1.3268 C 0 0 0 0 0 0 -2.3306 0.4126 -0.0128 C 0 0 0 0 0 0 -1.2707 0.8070 -1.0016 C 0 0 0 0 0 0 -0.0446 -0.0691 -0.9149 C 0 0 0 0 0 0 0.1818 -1.2596 -1.5738 C 0 0 0 0 0 0 1.4334 -1.7414 -1.2090 N 0 0 0 0 0 0 1.9953 -0.8633 -0.3227 C 0 0 0 0 0 0 1.1243 0.1523 -0.1273 C 0 0 0 0 0 0 1.4244 1.2090 0.7499 N 0 0 0 0 0 0 2.5801 1.1513 1.3514 C 0 0 0 0 0 0 3.5136 0.1057 1.1677 N 0 0 0 0 0 0 3.2928 -0.9411 0.3441 C 0 0 0 0 0 0 4.0855 -1.8644 0.1653 O 0 0 0 0 0 0 3.0034 2.1158 2.2349 N 0 0 0 0 0 0 -4.0721 0.2745 -1.3536 H 0 0 0 0 0 0 -5.5227 -0.3877 0.7719 H 0 0 0 0 0 0 -1.1420 0.3415 1.8353 H 0 0 0 0 0 0 -1.6555 0.7650 -2.0205 H 0 0 0 0 0 0 -0.9667 1.8404 -0.8326 H 0 0 0 0 0 0 -0.4416 -1.8085 -2.2651 H 0 0 0 0 0 0 1.8781 -2.5948 -1.5181 H 0 0 0 0 0 0 4.3910 0.1045 1.6536 H 0 0 0 0 0 0 2.4159 2.9113 2.4376 H 0 0 0 0 0 0 3.8801 2.1323 2.7287 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 22 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC00005543 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -34.4477 > 0.000174557 > 1 $$$$ ZINC00833811 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 0.1596 -3.2122 0.0851 C 0 0 0 0 0 0 0.8927 -4.0861 -0.6743 C 0 0 0 0 0 0 2.5661 -3.6161 -0.7577 S 0 0 0 0 0 0 2.2564 -2.2293 0.2493 C 0 0 0 0 0 0 0.9388 -2.1446 0.6241 C 0 0 0 0 0 0 0.3746 -1.0556 1.4875 C 0 0 0 0 0 0 -0.4065 -0.0525 0.6800 C 0 0 0 0 0 0 -1.8145 -0.0227 0.4422 C 0 0 0 0 0 0 -2.1211 1.0378 -0.3463 C 0 0 0 0 0 0 -3.4816 1.3401 -0.7788 C 0 0 0 0 0 0 -3.7584 2.3026 -1.4921 O 0 0 0 0 0 0 -4.3837 0.4521 -0.3099 N 0 0 0 0 0 0 -4.0324 -0.6437 0.5109 C 0 0 0 0 0 0 -2.8132 -0.9038 0.8941 N 0 0 0 0 0 0 -5.1053 -1.4216 0.8761 N 0 0 0 0 0 0 -0.9655 1.7143 -0.6372 N 0 0 0 0 0 0 0.0657 1.0414 -0.0084 C 0 0 0 0 0 0 2.1046 1.6776 -0.1409 I 0 0 0 0 0 0 -0.9028 -3.2892 0.2713 H 0 0 0 0 0 0 0.5533 -4.9694 -1.1950 H 0 0 0 0 0 0 3.0636 -1.5539 0.4944 H 0 0 0 0 0 0 1.1646 -0.5345 2.0281 H 0 0 0 0 0 0 -0.2863 -1.4774 2.2452 H 0 0 0 0 0 0 -5.3370 0.6116 -0.5787 H 0 0 0 0 0 0 -6.0663 -1.2774 0.6140 H 0 0 0 0 0 0 -4.9699 -2.2309 1.4640 H 0 0 0 0 0 0 -0.9019 2.5406 -1.2136 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 M END > ZINC00833811 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -40.0773 > 0.000119533 > 1 $$$$ ZINC00016940 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 2.2098 -1.9677 0.2121 C 0 0 0 0 0 0 3.2529 -2.2931 -0.6152 C 0 0 0 0 0 0 4.2910 -0.9273 -0.9074 S 0 0 0 0 0 0 3.2965 0.0812 0.1059 C 0 0 0 0 0 0 2.2332 -0.6051 0.6367 C 0 0 0 0 0 0 1.2071 0.0063 1.5432 C 0 0 0 0 0 0 0.0368 0.5517 0.7689 C 0 0 0 0 0 0 -1.2008 -0.0949 0.4659 C 0 0 0 0 0 0 -1.9856 0.7377 -0.2661 C 0 0 0 0 0 0 -3.3127 0.3638 -0.7424 C 0 0 0 0 0 0 -4.0229 1.1192 -1.4031 O 0 0 0 0 0 0 -3.6615 -0.8879 -0.3767 N 0 0 0 0 0 0 -2.8223 -1.7308 0.3869 C 0 0 0 0 0 0 -1.6382 -1.3864 0.8115 N 0 0 0 0 0 0 -3.3737 -2.9626 0.6482 N 0 0 0 0 0 0 -1.3162 1.9189 -0.4575 N 0 0 0 0 0 0 -0.0975 1.7846 0.1760 C 0 0 0 0 0 0 1.0445 3.0680 0.1637 Cl 0 0 0 0 0 0 1.4296 -2.6477 0.5243 H 0 0 0 0 0 0 3.4710 -3.2449 -1.0768 H 0 0 0 0 0 0 3.5481 1.1240 0.2400 H 0 0 0 0 0 0 1.6424 0.8100 2.1373 H 0 0 0 0 0 0 0.8361 -0.7324 2.2540 H 0 0 0 0 0 0 -4.5661 -1.1978 -0.6805 H 0 0 0 0 0 0 -4.2760 -3.2910 0.3464 H 0 0 0 0 0 0 -2.8607 -3.6459 1.1857 H 0 0 0 0 0 0 -1.6600 2.7158 -0.9724 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 M END > ZINC00016940 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -40.851 > 6.28809e-05 > 1 $$$$ ZINC00016939 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 1.4499 -2.7732 0.2324 C 0 0 0 0 0 0 2.3879 -3.3477 -0.5851 C 0 0 0 0 0 0 3.7043 -2.2587 -0.9166 S 0 0 0 0 0 0 2.9681 -1.0245 0.0669 C 0 0 0 0 0 0 1.7812 -1.4391 0.6171 C 0 0 0 0 0 0 0.9238 -0.5876 1.5048 C 0 0 0 0 0 0 -0.1160 0.1623 0.7162 C 0 0 0 0 0 0 -1.4651 -0.2219 0.4471 C 0 0 0 0 0 0 -2.0660 0.7283 -0.3129 C 0 0 0 0 0 0 -3.4482 0.6257 -0.7675 C 0 0 0 0 0 0 -3.9910 1.4888 -1.4542 O 0 0 0 0 0 0 -4.0482 -0.5094 -0.3506 N 0 0 0 0 0 0 -3.3954 -1.4811 0.4418 C 0 0 0 0 0 0 -2.1597 -1.3781 0.8462 N 0 0 0 0 0 0 -4.1903 -2.5580 0.7547 N 0 0 0 0 0 0 -1.1640 1.7319 -0.5533 N 0 0 0 0 0 0 0.0116 1.3733 0.0771 C 0 0 0 0 0 0 1.6756 2.5168 0.0354 Br 0 0 0 0 0 0 0.5391 -3.2515 0.5643 H 0 0 0 0 0 0 2.3841 -4.3369 -1.0188 H 0 0 0 0 0 0 3.4491 -0.0615 0.1708 H 0 0 0 0 0 0 1.5295 0.1286 2.0603 H 0 0 0 0 0 0 0.4164 -1.2014 2.2494 H 0 0 0 0 0 0 -5.0018 -0.6327 -0.6373 H 0 0 0 0 0 0 -5.1457 -2.6996 0.4712 H 0 0 0 0 0 0 -3.8260 -3.3132 1.3167 H 0 0 0 0 0 0 -1.3412 2.5627 -1.0982 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 M END > ZINC00016939 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -42.4377 > 0.000103658 > 1 $$$$ ZINC00014555 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 3.1827 -1.4952 0.8013 C 0 0 0 0 0 0 4.1063 -1.6921 -0.1922 C 0 0 0 0 0 0 3.9454 -0.5137 -1.4618 S 0 0 0 0 0 0 2.6202 0.2440 -0.6251 C 0 0 0 0 0 0 2.3214 -0.3813 0.5609 C 0 0 0 0 0 0 1.2326 0.0479 1.5084 C 0 0 0 0 0 0 0.0426 0.6843 0.8268 C 0 0 0 0 0 0 -1.1789 0.0490 0.4463 C 0 0 0 0 0 0 -1.9992 0.9566 -0.1379 C 0 0 0 0 0 0 -3.3232 0.6201 -0.6474 C 0 0 0 0 0 0 -4.0666 1.4452 -1.1758 O 0 0 0 0 0 0 -3.6304 -0.6828 -0.4732 N 0 0 0 0 0 0 -2.7540 -1.6057 0.1417 C 0 0 0 0 0 0 -1.5741 -1.2929 0.5997 N 0 0 0 0 0 0 -3.2639 -2.8800 0.2174 N 0 0 0 0 0 0 -1.3697 2.1724 -0.1516 N 0 0 0 0 0 0 -0.1322 1.9946 0.4365 C 0 0 0 0 0 0 0.7978 3.0091 0.5933 N 0 0 0 0 0 0 3.0934 -2.1075 1.6871 H 0 0 0 0 0 0 4.8670 -2.4560 -0.2599 H 0 0 0 0 0 0 2.1242 1.1026 -1.0583 H 0 0 0 0 0 0 1.6268 0.7524 2.2401 H 0 0 0 0 0 0 0.8697 -0.8076 2.0783 H 0 0 0 0 0 0 -4.5310 -0.9706 -0.8082 H 0 0 0 0 0 0 -4.1565 -3.1902 -0.1284 H 0 0 0 0 0 0 -2.7143 -3.6210 0.6271 H 0 0 0 0 0 0 -1.7712 3.0153 -0.5343 H 0 0 0 0 0 0 0.6595 3.9715 0.3218 H 0 0 0 0 0 0 1.6979 2.8343 1.0194 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00014555 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -45.3253 > 0.000131421 > 1 $$$$ ZINC00005845 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 2.6499 -1.6570 0.3148 C 0 0 0 0 0 0 3.6955 -1.7933 -0.5609 C 0 0 0 0 0 0 4.3399 -0.2486 -1.0378 S 0 0 0 0 0 0 3.1797 0.5759 -0.0347 C 0 0 0 0 0 0 2.3515 -0.2961 0.6266 C 0 0 0 0 0 0 1.2577 0.1355 1.5583 C 0 0 0 0 0 0 0.0652 0.6741 0.8139 C 0 0 0 0 0 0 -1.1481 -0.0019 0.4793 C 0 0 0 0 0 0 -1.9633 0.8396 -0.2059 C 0 0 0 0 0 0 -3.2775 0.4455 -0.7007 C 0 0 0 0 0 0 -4.0153 1.2099 -1.3193 O 0 0 0 0 0 0 -3.5810 -0.8357 -0.4026 N 0 0 0 0 0 0 -2.7107 -1.6880 0.3145 C 0 0 0 0 0 0 -1.5389 -1.3245 0.7569 N 0 0 0 0 0 0 -3.2174 -2.9509 0.5094 N 0 0 0 0 0 0 -1.3358 2.0518 -0.3321 N 0 0 0 0 0 0 -0.1099 1.9341 0.2917 C 0 0 0 0 0 0 0.7862 2.9464 0.3635 F 0 0 0 0 0 0 2.0876 -2.4771 0.7384 H 0 0 0 0 0 0 4.1222 -2.7017 -0.9602 H 0 0 0 0 0 0 3.1654 1.6568 0.0006 H 0 0 0 0 0 0 1.6177 0.9050 2.2413 H 0 0 0 0 0 0 0.9293 -0.6972 2.1807 H 0 0 0 0 0 0 -4.4748 -1.1608 -0.7221 H 0 0 0 0 0 0 -4.1065 -3.2959 0.1878 H 0 0 0 0 0 0 -2.6772 -3.6441 1.0060 H 0 0 0 0 0 0 -1.7096 2.8625 -0.8018 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 M END > ZINC00005845 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -42.5009 > 7.79052e-05 > 1 $$$$ ZINC04617930 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.8140 2.3003 -0.2137 C 0 0 0 0 0 0 -1.0925 1.3270 0.4490 C 0 0 0 0 0 0 -1.9452 0.1842 0.4841 C 0 0 0 0 0 0 -3.1128 0.4776 -0.1291 C 0 0 0 0 0 0 -3.0509 1.7726 -0.5661 N 0 0 0 0 0 0 -4.2157 -0.4746 -0.2541 C 0 0 0 0 0 0 -5.2691 -0.2002 -0.8186 O 0 0 0 0 0 0 -3.9317 -1.6636 0.3124 N 0 0 0 0 0 0 -2.6990 -1.9477 0.9478 C 0 0 0 0 0 0 -1.7150 -1.0849 1.0415 N 0 0 0 0 0 0 0.2967 1.4392 1.0168 C 0 0 0 0 0 0 2.6934 1.3973 0.3015 C 0 0 0 0 0 0 3.5582 0.1296 0.1976 C 0 0 1 0 0 0 2.7143 -0.7961 -0.6820 C 0 0 2 0 0 0 1.2860 -0.4620 -0.2602 C 0 0 0 0 0 0 3.0094 -2.1466 -0.4229 O 0 0 0 0 0 0 4.9909 0.3739 -0.3194 C 0 0 0 0 0 0 5.6685 -0.8649 -0.3760 O 0 0 0 0 0 0 1.2926 0.9921 0.0171 N 0 3 1 0 0 0 -1.5800 3.3281 -0.4599 H 0 0 0 0 0 0 -3.8169 2.2382 -1.0414 H 0 0 0 0 0 0 -4.6510 -2.3681 0.2717 H 0 0 0 0 0 0 -2.6386 -2.9592 1.3534 H 0 0 0 0 0 0 0.3727 0.8589 1.9386 H 0 0 0 0 0 0 0.4696 2.4837 1.2814 H 0 0 0 0 0 0 2.8067 1.8604 1.2836 H 0 0 0 0 0 0 2.9932 2.1371 -0.4425 H 0 0 0 0 0 0 3.6187 -0.3062 1.1981 H 0 0 0 0 0 0 2.8693 -0.5746 -1.7401 H 0 0 0 0 0 0 1.0409 -1.0103 0.6521 H 0 0 0 0 0 0 0.5484 -0.7367 -1.0161 H 0 0 0 0 0 0 3.9578 -2.2537 -0.4805 H 0 0 0 0 0 0 5.5309 1.0468 0.3493 H 0 0 0 0 0 0 4.9878 0.8299 -1.3110 H 0 0 0 0 0 0 6.5870 -0.7221 -0.5765 H 0 0 0 0 0 0 1.0229 1.4370 -0.8486 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 11 19 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 29 1 0 0 0 15 19 1 0 0 0 15 30 1 0 0 0 15 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 35 1 0 0 0 19 36 1 0 0 0 M CHG 1 19 1 M END > ZINC04617930 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_14_17_12_28 > 14_R_16_15_13_29 > 19_R_15_11_12_36 > 24.3174 > 0.00010654 > 1 $$$$ ZINC00005887 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 5.2188 0.5820 -0.8764 C 0 0 0 0 0 0 4.5360 -0.4577 -1.5373 C 0 0 0 0 0 0 3.2917 -0.9043 -1.0510 C 0 0 0 0 0 0 2.7263 -0.3133 0.0984 C 0 0 0 0 0 0 3.4115 0.7299 0.7561 C 0 0 0 0 0 0 4.6558 1.1763 0.2697 C 0 0 0 0 0 0 1.3810 -0.7913 0.6199 C 0 0 0 0 0 0 0.2026 -0.0531 0.0303 C 0 0 0 0 0 0 0.2090 0.9707 -0.8959 C 0 0 0 0 0 0 -1.1022 1.3515 -1.1536 N 0 0 0 0 0 0 -1.9355 0.5745 -0.3959 C 0 0 0 0 0 0 -1.1740 -0.2789 0.3254 C 0 0 0 0 0 0 -1.7560 -1.2085 1.2044 N 0 0 0 0 0 0 -3.0580 -1.1963 1.2794 C 0 0 0 0 0 0 -3.8829 -0.3181 0.5398 N 0 0 0 0 0 0 -3.3942 0.5992 -0.3219 C 0 0 0 0 0 0 -4.0873 1.3754 -0.9779 O 0 0 0 0 0 0 -3.7605 -2.0495 2.0973 N 0 0 0 0 0 0 6.1728 0.9248 -1.2497 H 0 0 0 0 0 0 4.9652 -0.9122 -2.4183 H 0 0 0 0 0 0 2.7671 -1.6975 -1.5641 H 0 0 0 0 0 0 2.9790 1.1924 1.6317 H 0 0 0 0 0 0 5.1770 1.9760 0.7755 H 0 0 0 0 0 0 1.2622 -1.8549 0.4117 H 0 0 0 0 0 0 1.3479 -0.6855 1.7046 H 0 0 0 0 0 0 1.0369 1.4588 -1.3919 H 0 0 0 0 0 0 -1.4191 2.0736 -1.7856 H 0 0 0 0 0 0 -4.8812 -0.3463 0.6313 H 0 0 0 0 0 0 -4.7604 -2.0914 2.2012 H 0 0 0 0 0 0 -3.2703 -2.7198 2.6710 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00005887 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -29.3209 > 0.000282187 > 1 $$$$ ZINC00005610 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -4.1739 0.5577 -1.4320 C 0 0 0 0 0 0 -2.9456 0.7624 -0.7810 C 0 0 0 0 0 0 -2.6995 0.0775 0.4223 C 0 0 0 0 0 0 -3.6941 -0.7838 0.9201 C 0 0 0 0 0 0 -4.8727 -0.9837 0.2992 N 0 0 0 0 0 0 -5.1019 -0.3238 -0.8521 C 0 0 0 0 0 0 -1.3872 0.2646 1.1637 C 0 0 0 0 0 0 -0.2067 -0.3201 0.4277 C 0 0 0 0 0 0 -0.1912 -1.4249 -0.3990 C 0 0 0 0 0 0 1.1029 -1.6158 -0.8679 N 0 0 0 0 0 0 1.9033 -0.6395 -0.3398 C 0 0 0 0 0 0 1.1386 0.1532 0.4447 C 0 0 0 0 0 0 1.6910 1.2509 1.1273 N 0 0 0 0 0 0 2.9685 1.4536 0.9592 C 0 0 0 0 0 0 3.7952 0.6447 0.1464 N 0 0 0 0 0 0 3.3346 -0.4239 -0.5380 C 0 0 0 0 0 0 4.0297 -1.1446 -1.2524 O 0 0 0 0 0 0 3.6402 2.4885 1.5658 N 0 0 0 0 0 0 -4.4010 1.0632 -2.3584 H 0 0 0 0 0 0 -2.2042 1.4287 -1.1979 H 0 0 0 0 0 0 -3.5427 -1.3298 1.8398 H 0 0 0 0 0 0 -6.0550 -0.5047 -1.3268 H 0 0 0 0 0 0 -1.2141 1.3300 1.3201 H 0 0 0 0 0 0 -1.4402 -0.1914 2.1527 H 0 0 0 0 0 0 -0.9926 -2.0874 -0.6953 H 0 0 0 0 0 0 1.4302 -2.3406 -1.4918 H 0 0 0 0 0 0 4.7740 0.8405 0.0476 H 0 0 0 0 0 0 4.6208 2.6975 1.4797 H 0 0 0 0 0 0 3.1472 3.1287 2.1706 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00005610 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -66.9731 > 0.000108458 > 1 $$$$ ZINC00017532 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.8779 0.4143 -2.1352 C 0 0 0 0 0 0 -3.5120 1.6406 -1.5477 C 0 0 0 0 0 0 -2.6671 1.6586 -0.4207 C 0 0 0 0 0 0 -2.1829 0.4507 0.1271 C 0 0 0 0 0 0 -2.5526 -0.7759 -0.4687 C 0 0 0 0 0 0 -3.3965 -0.7941 -1.5962 C 0 0 0 0 0 0 -1.2815 0.4763 1.3581 C 0 0 1 0 0 0 -2.0882 0.0818 2.6148 C 0 0 0 0 0 0 -1.4163 0.4260 3.8150 O 0 0 0 0 0 0 -0.0282 -0.3569 1.1445 C 0 0 0 0 0 0 0.3287 -1.5488 1.7459 C 0 0 0 0 0 0 1.5566 -1.9597 1.2423 N 0 0 0 0 0 0 1.9812 -1.0342 0.3297 C 0 0 0 0 0 0 1.0493 -0.0573 0.2566 C 0 0 0 0 0 0 1.2186 1.0425 -0.6029 N 0 0 0 0 0 0 2.3079 1.0580 -1.3182 C 0 0 0 0 0 0 3.3005 0.0531 -1.2652 N 0 0 0 0 0 0 3.2090 -1.0279 -0.4618 C 0 0 0 0 0 0 4.0561 -1.9177 -0.3941 O 0 0 0 0 0 0 2.5973 2.0693 -2.2036 N 0 0 0 0 0 0 -4.5231 0.4007 -3.0014 H 0 0 0 0 0 0 -3.8765 2.5688 -1.9629 H 0 0 0 0 0 0 -2.3870 2.6040 0.0209 H 0 0 0 0 0 0 -2.1781 -1.7057 -0.0652 H 0 0 0 0 0 0 -3.6697 -1.7357 -2.0494 H 0 0 0 0 0 0 -0.9360 1.5030 1.4881 H 0 0 0 0 0 0 -3.0331 0.6270 2.6151 H 0 0 0 0 0 0 -2.3421 -0.9785 2.6029 H 0 0 0 0 0 0 -1.9597 0.1859 4.5493 H 0 0 0 0 0 0 -0.1797 -2.1368 2.4958 H 0 0 0 0 0 0 2.0800 -2.7868 1.4929 H 0 0 0 0 0 0 4.1244 0.1103 -1.8338 H 0 0 0 0 0 0 3.4123 2.1395 -2.7889 H 0 0 0 0 0 0 1.9477 2.8321 -2.3252 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00017532 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_8_10_4_26 > -14.4794 > 0.000108293 > 1 $$$$ ZINC00008391 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.0858 1.5049 0.1400 C 0 0 0 0 0 0 -4.2546 1.6331 1.2689 C 0 0 0 0 0 0 -3.0317 0.9371 1.3265 C 0 0 0 0 0 0 -2.6314 0.1057 0.2582 C 0 0 0 0 0 0 -3.4679 -0.0130 -0.8754 C 0 0 0 0 0 0 -4.6909 0.6832 -0.9327 C 0 0 0 0 0 0 -1.3016 -0.6394 0.3423 C 0 0 1 0 0 0 -1.3893 -2.0621 -0.2340 C 0 0 0 0 0 0 -0.2662 -2.9419 0.1278 C 0 0 0 0 0 0 0.6075 -3.6490 0.4101 N 0 0 0 0 0 0 -0.1764 0.1497 -0.2905 C 0 0 0 0 0 0 -0.2326 1.0180 -1.3630 C 0 0 0 0 0 0 1.0452 1.5040 -1.6154 N 0 0 0 0 0 0 1.9063 0.9497 -0.7084 C 0 0 0 0 0 0 1.1924 0.1407 0.1050 C 0 0 0 0 0 0 1.8093 -0.5761 1.1413 N 0 0 0 0 0 0 3.1012 -0.4406 1.2522 C 0 0 0 0 0 0 3.8782 0.4012 0.4232 N 0 0 0 0 0 0 3.3504 1.1355 -0.5798 C 0 0 0 0 0 0 3.9987 1.8777 -1.3160 O 0 0 0 0 0 0 3.8361 -1.1133 2.1986 N 0 0 0 0 0 0 -6.0231 2.0404 0.0953 H 0 0 0 0 0 0 -4.5528 2.2684 2.0904 H 0 0 0 0 0 0 -2.3960 1.0488 2.1935 H 0 0 0 0 0 0 -3.1761 -0.6290 -1.7127 H 0 0 0 0 0 0 -5.3258 0.5898 -1.8020 H 0 0 0 0 0 0 -1.0551 -0.7375 1.4008 H 0 0 0 0 0 0 -2.2836 -2.5552 0.1455 H 0 0 0 0 0 0 -1.4631 -2.0431 -1.3202 H 0 0 0 0 0 0 -1.0716 1.3348 -1.9665 H 0 0 0 0 0 0 1.3261 2.1556 -2.3354 H 0 0 0 0 0 0 4.8688 0.4839 0.5565 H 0 0 0 0 0 0 4.8375 -1.1096 2.2933 H 0 0 0 0 0 0 3.3824 -1.7961 2.7885 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 3 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00008391 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_11_4_8_27 > -32.9501 > 9.43398e-05 > 1 $$$$ ZINC00007497 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.1195 1.9103 0.2180 C 0 0 0 0 0 0 4.8051 1.2337 1.2441 C 0 0 0 0 0 0 4.2914 0.0244 1.7500 C 0 0 0 0 0 0 3.0961 -0.5124 1.2340 C 0 0 0 0 0 0 2.4018 0.1597 0.2019 C 0 0 0 0 0 0 2.9242 1.3752 -0.3004 C 0 0 0 0 0 0 1.1041 -0.4266 -0.3610 C 0 0 2 0 0 0 1.1450 -0.5865 -1.8968 C 0 0 0 0 0 0 2.1490 -1.5026 -2.3012 O 0 0 0 0 0 0 -0.1252 0.3552 0.0759 C 0 0 0 0 0 0 -0.1825 1.5658 0.7409 C 0 0 0 0 0 0 -1.5123 1.9061 0.9526 N 0 0 0 0 0 0 -2.2992 0.9167 0.4326 C 0 0 0 0 0 0 -1.4907 -0.0276 -0.0995 C 0 0 0 0 0 0 -2.0252 -1.1811 -0.6999 N 0 0 0 0 0 0 -3.3250 -1.2881 -0.7011 C 0 0 0 0 0 0 -4.1956 -0.3179 -0.1551 N 0 0 0 0 0 0 -3.7570 0.8170 0.4294 C 0 0 0 0 0 0 -4.4897 1.6798 0.9106 O 0 0 0 0 0 0 -3.9783 -2.3688 -1.2442 N 0 0 0 0 0 0 2.6230 -1.6729 1.7484 F 0 0 0 0 0 0 4.5102 2.8389 -0.1729 H 0 0 0 0 0 0 5.7230 1.6396 1.6431 H 0 0 0 0 0 0 4.8114 -0.4997 2.5377 H 0 0 0 0 0 0 2.4031 1.9052 -1.0833 H 0 0 0 0 0 0 0.9686 -1.4246 0.0572 H 0 0 0 0 0 0 0.1909 -0.9765 -2.2517 H 0 0 0 0 0 0 1.2885 0.3729 -2.3932 H 0 0 0 0 0 0 2.0999 -1.6118 -3.2379 H 0 0 0 0 0 0 0.6095 2.2124 1.0921 H 0 0 0 0 0 0 -1.8707 2.7259 1.4231 H 0 0 0 0 0 0 -5.1905 -0.4420 -0.1825 H 0 0 0 0 0 0 -4.9725 -2.5245 -1.2536 H 0 0 0 0 0 0 -3.4512 -3.1330 -1.6408 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00007497 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_8_5_10_26 > -19.91 > 0.000150236 > 1 $$$$ ZINC00005684 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.5968 -0.1943 2.2518 C 0 0 0 0 0 0 -2.3006 -0.5969 1.8747 C 0 0 0 0 0 0 -1.9598 -0.7206 0.5101 C 0 0 0 0 0 0 -2.9314 -0.4274 -0.4738 C 0 0 0 0 0 0 -4.2264 -0.0235 -0.0968 C 0 0 0 0 0 0 -4.5606 0.0908 1.2655 C 0 0 0 0 0 0 -5.4017 0.3339 -1.3069 Cl 0 0 0 0 0 0 -0.5491 -1.1542 0.1220 C 0 0 1 0 0 0 -0.5367 -2.1233 -1.0714 C 0 0 0 0 0 0 0.7401 -2.8280 -1.2703 C 0 0 0 0 0 0 1.7369 -3.3954 -1.4344 N 0 0 0 0 0 0 0.3541 0.0347 -0.1192 C 0 0 0 0 0 0 0.0327 1.2660 -0.6560 C 0 0 0 0 0 0 1.1826 2.0451 -0.7125 N 0 0 0 0 0 0 2.2263 1.3140 -0.2147 C 0 0 0 0 0 0 1.7498 0.1057 0.1577 C 0 0 0 0 0 0 2.5948 -0.8732 0.7020 N 0 0 0 0 0 0 3.8575 -0.5619 0.7976 C 0 0 0 0 0 0 4.3889 0.6940 0.4238 N 0 0 0 0 0 0 3.6330 1.6896 -0.0874 C 0 0 0 0 0 0 4.0646 2.7925 -0.4193 O 0 0 0 0 0 0 4.8006 -1.4384 1.2780 N 0 0 0 0 0 0 -3.8505 -0.1003 3.2978 H 0 0 0 0 0 0 -1.5638 -0.8039 2.6386 H 0 0 0 0 0 0 -2.6922 -0.4977 -1.5240 H 0 0 0 0 0 0 -5.5546 0.4018 1.5517 H 0 0 0 0 0 0 -0.1325 -1.6928 0.9749 H 0 0 0 0 0 0 -1.2840 -2.9016 -0.9201 H 0 0 0 0 0 0 -0.7830 -1.6098 -1.9997 H 0 0 0 0 0 0 -0.9131 1.6583 -1.0026 H 0 0 0 0 0 0 1.2709 2.9911 -1.0584 H 0 0 0 0 0 0 5.3665 0.8921 0.5290 H 0 0 0 0 0 0 5.7948 -1.2884 1.3113 H 0 0 0 0 0 0 4.5333 -2.3863 1.5015 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 3 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00005684 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 8_R_12_3_9_27 > -35.1221 > 0.000151495 > 1 $$$$ ZINC03788825 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.5112 -0.6904 -2.0449 C 0 0 0 0 0 0 0.0465 -0.4862 -0.7622 C 0 0 0 0 0 0 1.1065 0.1995 -0.0919 C 0 0 0 0 0 0 2.1404 0.3770 -0.9470 C 0 0 0 0 0 0 1.7899 -0.1613 -2.1547 N 0 0 0 0 0 0 3.3988 1.0065 -0.5561 C 0 0 0 0 0 0 4.3368 1.1897 -1.3335 O 0 0 0 0 0 0 3.4155 1.3654 0.7453 N 0 0 0 0 0 0 2.3183 1.1613 1.6122 C 0 0 0 0 0 0 1.1901 0.6284 1.2454 N 0 0 0 0 0 0 2.5459 1.5895 2.8989 N 0 0 0 0 0 0 -1.2907 -0.9332 -0.1839 C 0 0 2 0 0 0 -1.8211 -2.2483 -0.8221 C 0 0 0 0 0 0 -0.9260 -3.4643 -0.5808 C 0 0 0 0 0 0 -0.7659 -3.8334 0.6037 O 0 0 0 0 0 0 -2.3908 0.1749 -0.2166 C 0 0 0 0 0 0 -1.8623 1.6304 -0.1789 C 0 0 0 0 0 0 -2.9990 2.6648 -0.2346 C 0 0 0 0 0 0 -4.0113 2.4426 0.8974 C 0 0 0 0 0 0 -4.5588 1.0091 0.8630 C 0 0 0 0 0 0 -3.4197 -0.0220 0.9214 C 0 0 0 0 0 0 -0.4928 -4.0562 -1.5949 O 0 5 0 0 0 0 0.0510 -1.2151 -2.8705 H 0 0 0 0 0 0 2.3994 -0.2211 -2.9555 H 0 0 0 0 0 0 4.2594 1.7931 1.0729 H 0 0 0 0 0 0 1.8366 1.4195 3.5967 H 0 0 0 0 0 0 3.4252 1.8916 3.2791 H 0 0 0 0 0 0 -1.0671 -1.1501 0.8623 H 0 0 0 0 0 0 -2.7928 -2.5107 -0.4107 H 0 0 0 0 0 0 -1.9696 -2.1226 -1.8936 H 0 0 0 0 0 0 -2.9095 0.0738 -1.1707 H 0 0 0 0 0 0 -1.1872 1.8111 -1.0158 H 0 0 0 0 0 0 -1.2760 1.7798 0.7281 H 0 0 0 0 0 0 -3.5039 2.5958 -1.1989 H 0 0 0 0 0 0 -2.5845 3.6712 -0.1730 H 0 0 0 0 0 0 -3.5303 2.6269 1.8589 H 0 0 0 0 0 0 -4.8295 3.1583 0.8148 H 0 0 0 0 0 0 -5.2432 0.8502 1.6966 H 0 0 0 0 0 0 -5.1389 0.8569 -0.0480 H 0 0 0 0 0 0 -2.9106 0.0480 1.8836 H 0 0 0 0 0 0 -3.8445 -1.0246 0.8810 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 22 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 M CHG 1 22 -1 M END > ZINC03788825 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 12_R_2_16_13_28 > -32.4561 > 0.000101673 > 1 $$$$ ZINC03788820 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.7141 2.2436 1.2651 C 0 0 0 0 0 0 -3.3657 1.2424 2.1928 C 0 0 0 0 0 0 -2.5657 0.1551 1.7893 C 0 0 0 0 0 0 -2.1080 0.0627 0.4580 C 0 0 0 0 0 0 -2.4638 1.0669 -0.4680 C 0 0 0 0 0 0 -3.2626 2.1554 -0.0662 C 0 0 0 0 0 0 -1.2501 -1.1239 0.0219 C 0 0 1 0 0 0 -2.1055 -2.1225 -0.7977 C 0 0 0 0 0 0 -1.4495 -3.4918 -0.9693 C 0 0 0 0 0 0 -1.2136 -4.1517 0.0666 O 0 0 0 0 0 0 0.0304 -0.6595 -0.6659 C 0 0 0 0 0 0 0.4685 -0.9750 -1.9364 C 0 0 0 0 0 0 1.6862 -0.3510 -2.1686 N 0 0 0 0 0 0 2.0263 0.3610 -1.0513 C 0 0 0 0 0 0 1.0496 0.1885 -0.1299 C 0 0 0 0 0 0 1.1377 0.7921 1.1382 N 0 0 0 0 0 0 2.1991 1.5077 1.3680 C 0 0 0 0 0 0 3.2357 1.7080 0.4289 N 0 0 0 0 0 0 3.2200 1.1667 -0.8078 C 0 0 0 0 0 0 4.1093 1.3334 -1.6436 O 0 0 0 0 0 0 2.4107 2.1470 2.5669 N 0 0 0 0 0 0 -1.2465 -3.8791 -2.1421 O 0 5 0 0 0 0 -4.3282 3.0762 1.5732 H 0 0 0 0 0 0 -3.7119 1.3026 3.2134 H 0 0 0 0 0 0 -2.3003 -0.6158 2.4983 H 0 0 0 0 0 0 -2.1136 0.9935 -1.4876 H 0 0 0 0 0 0 -3.5268 2.9183 -0.7827 H 0 0 0 0 0 0 -0.9160 -1.6390 0.9240 H 0 0 0 0 0 0 -3.0442 -2.3057 -0.2768 H 0 0 0 0 0 0 -2.3661 -1.7076 -1.7704 H 0 0 0 0 0 0 0.0201 -1.6210 -2.6814 H 0 0 0 0 0 0 2.2543 -0.4332 -2.9978 H 0 0 0 0 0 0 4.0344 2.2686 0.6532 H 0 0 0 0 0 0 3.2153 2.6888 2.8276 H 0 0 0 0 0 0 1.7237 2.0507 3.3001 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 1 22 -1 M END > ZINC03788820 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_11_4_8_28 > -34.7389 > 0.000165085 > 1 $$$$ ZINC00017533 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.6971 -2.9070 1.0940 C 0 0 0 0 0 0 2.8415 -1.7753 1.1362 O 0 0 0 0 0 0 2.7839 -0.9498 0.0319 C 0 0 0 0 0 0 3.6275 -1.1046 -1.0979 C 0 0 0 0 0 0 3.5417 -0.2169 -2.1864 C 0 0 0 0 0 0 2.6160 0.8396 -2.1602 C 0 0 0 0 0 0 1.7748 1.0036 -1.0456 C 0 0 0 0 0 0 1.8437 0.1111 0.0502 C 0 0 0 0 0 0 0.9276 0.3012 1.2644 C 0 0 1 0 0 0 1.6780 1.0809 2.3671 C 0 0 0 0 0 0 1.0206 1.0216 3.6230 O 0 0 0 0 0 0 -0.4195 0.9103 0.8951 C 0 0 0 0 0 0 -0.9293 2.1469 1.2425 C 0 0 0 0 0 0 -2.1919 2.2910 0.6813 N 0 0 0 0 0 0 -2.4873 1.1526 -0.0160 C 0 0 0 0 0 0 -1.4405 0.3046 0.1007 C 0 0 0 0 0 0 -1.4615 -0.9597 -0.5137 N 0 0 0 0 0 0 -2.5336 -1.2593 -1.1908 C 0 0 0 0 0 0 -3.6443 -0.3964 -1.3310 N 0 0 0 0 0 0 -3.6960 0.8307 -0.7706 C 0 0 0 0 0 0 -4.6472 1.6039 -0.8770 O 0 0 0 0 0 0 -2.6854 -2.4607 -1.8417 N 0 0 0 0 0 0 3.4459 -3.5667 0.2623 H 0 0 0 0 0 0 4.7445 -2.6119 1.0210 H 0 0 0 0 0 0 3.5800 -3.4789 2.0144 H 0 0 0 0 0 0 4.3570 -1.8970 -1.1540 H 0 0 0 0 0 0 4.1891 -0.3460 -3.0412 H 0 0 0 0 0 0 2.5468 1.5233 -2.9937 H 0 0 0 0 0 0 1.0645 1.8175 -1.0406 H 0 0 0 0 0 0 0.6911 -0.6913 1.6499 H 0 0 0 0 0 0 2.6652 0.6387 2.5072 H 0 0 0 0 0 0 1.8414 2.1167 2.0681 H 0 0 0 0 0 0 1.5744 1.4217 4.2747 H 0 0 0 0 0 0 -0.5064 2.9322 1.8519 H 0 0 0 0 0 0 -2.8174 3.0797 0.7677 H 0 0 0 0 0 0 -4.4489 -0.6723 -1.8617 H 0 0 0 0 0 0 -3.4840 -2.7581 -2.3760 H 0 0 0 0 0 0 -1.9468 -3.1476 -1.8042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 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 33 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00017533 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_10_8_12_30 > -14.4831 > 0.000113876 > 1 $$$$ ZINC00008393 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.7562 -2.1439 0.2901 C 0 0 0 0 0 0 3.7698 -2.2095 1.2922 C 0 0 0 0 0 0 2.6915 -1.3035 1.2801 C 0 0 0 0 0 0 2.5910 -0.3227 0.2694 C 0 0 0 0 0 0 3.5820 -0.2685 -0.7379 C 0 0 0 0 0 0 4.6608 -1.1740 -0.7257 C 0 0 0 0 0 0 1.4075 0.6441 0.2788 C 0 0 1 0 0 0 1.7998 2.0811 -0.1505 C 0 0 0 0 0 0 0.8394 3.2084 0.2536 C 0 0 0 0 0 0 1.2269 4.3706 0.2484 O 0 0 0 0 0 0 -0.4120 2.9312 0.5999 N 0 0 0 0 0 0 0.2608 0.0841 -0.5436 C 0 0 0 0 0 0 0.3126 -0.3932 -1.8376 C 0 0 0 0 0 0 -0.9533 -0.8274 -2.2100 N 0 0 0 0 0 0 -1.8065 -0.6246 -1.1607 C 0 0 0 0 0 0 -1.1022 -0.0713 -0.1479 C 0 0 0 0 0 0 -1.7223 0.2643 1.0679 N 0 0 0 0 0 0 -2.9939 -0.0155 1.1671 C 0 0 0 0 0 0 -3.7551 -0.5998 0.1297 N 0 0 0 0 0 0 -3.2323 -0.9311 -1.0702 C 0 0 0 0 0 0 -3.8711 -1.4347 -1.9921 O 0 0 0 0 0 0 -3.7227 0.2460 2.3027 N 0 0 0 0 0 0 5.5832 -2.8389 0.2987 H 0 0 0 0 0 0 3.8379 -2.9566 2.0695 H 0 0 0 0 0 0 1.9343 -1.3671 2.0484 H 0 0 0 0 0 0 3.5215 0.4637 -1.5290 H 0 0 0 0 0 0 5.4149 -1.1251 -1.4977 H 0 0 0 0 0 0 1.0622 0.6945 1.3129 H 0 0 0 0 0 0 2.7519 2.3321 0.3189 H 0 0 0 0 0 0 1.9663 2.1345 -1.2261 H 0 0 0 0 0 0 -0.7500 1.9686 0.5963 H 0 0 0 0 0 0 -1.0174 3.6956 0.8441 H 0 0 0 0 0 0 1.1465 -0.4732 -2.5207 H 0 0 0 0 0 0 -1.2271 -1.2381 -3.0925 H 0 0 0 0 0 0 -4.7326 -0.7926 0.2492 H 0 0 0 0 0 0 -4.6963 0.0338 2.4477 H 0 0 0 0 0 0 -3.2795 0.6410 3.1194 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 12 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 31 1 0 0 0 11 32 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 14 34 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00008393 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_12_4_8_28 > -51.853 > 5.22068e-05 > 1 $$$$ ZINC03797941 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.4407 0.3793 -1.7097 C 0 0 0 0 0 0 2.4977 -0.5934 -1.3241 C 0 0 0 0 0 0 1.4865 -0.2795 -0.3862 C 0 0 0 0 0 0 1.4329 1.0259 0.1493 C 0 0 0 0 0 0 2.3696 2.0013 -0.2400 C 0 0 0 0 0 0 3.3758 1.6780 -1.1696 C 0 0 0 0 0 0 2.2832 3.5963 0.4155 Cl 0 0 0 0 0 0 0.4280 -1.2975 0.0541 C 0 0 2 0 0 0 0.7609 -2.7925 -0.1881 C 0 0 0 0 0 0 1.9974 -3.2748 0.5691 C 0 0 0 0 0 0 2.0212 -3.1119 1.8084 O 0 0 0 0 0 0 -0.9158 -0.9323 -0.5524 C 0 0 0 0 0 0 -1.3877 -1.2734 -1.8033 C 0 0 0 0 0 0 -2.6579 -0.7353 -1.9699 N 0 0 0 0 0 0 -2.9904 -0.0510 -0.8324 C 0 0 0 0 0 0 -1.9578 -0.1525 0.0357 C 0 0 0 0 0 0 -2.0105 0.4625 1.2987 N 0 0 0 0 0 0 -3.0981 1.1185 1.5811 C 0 0 0 0 0 0 -4.1954 1.2434 0.6990 N 0 0 0 0 0 0 -4.2157 0.6854 -0.5305 C 0 0 0 0 0 0 -5.1571 0.7814 -1.3187 O 0 0 0 0 0 0 -3.2790 1.7606 2.7831 N 0 0 0 0 0 0 2.8821 -3.8430 -0.1088 O 0 5 0 0 0 0 4.2173 0.1184 -2.4125 H 0 0 0 0 0 0 2.5739 -1.5899 -1.7357 H 0 0 0 0 0 0 0.6594 1.2747 0.8607 H 0 0 0 0 0 0 4.0990 2.4232 -1.4624 H 0 0 0 0 0 0 0.3204 -1.1767 1.1338 H 0 0 0 0 0 0 -0.0699 -3.4057 0.1579 H 0 0 0 0 0 0 0.8783 -3.0063 -1.2490 H 0 0 0 0 0 0 -0.9182 -1.8558 -2.5830 H 0 0 0 0 0 0 -3.2542 -0.8187 -2.7795 H 0 0 0 0 0 0 -5.0111 1.7619 0.9622 H 0 0 0 0 0 0 -4.0912 2.2722 3.0797 H 0 0 0 0 0 0 -2.5498 1.7130 3.4805 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 23 -1 M END > ZINC03797941 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_12_3_9_28 > -40.0019 > 0.000178694 > 1 $$$$ ZINC03788814 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.2960 -0.8943 0.3325 C 0 0 0 0 0 0 2.3277 -0.6927 1.2658 C 0 0 0 0 0 0 3.1307 0.4574 1.1865 C 0 0 0 0 0 0 2.9066 1.4050 0.1711 C 0 0 0 0 0 0 1.8694 1.2081 -0.7705 C 0 0 0 0 0 0 1.0463 0.0558 -0.6860 C 0 0 0 0 0 0 -0.0960 -0.1705 -1.6796 C 0 0 1 0 0 0 0.4127 -0.8898 -2.9379 C 0 0 0 0 0 0 -0.5769 -0.9563 -4.0227 C 0 0 0 0 0 0 -1.3516 -1.0130 -4.8799 N 0 0 0 0 0 0 -1.2841 -0.8605 -1.0367 C 0 0 0 0 0 0 -1.7809 -2.1283 -1.2720 C 0 0 0 0 0 0 -2.8814 -2.3375 -0.4496 N 0 0 0 0 0 0 -3.0812 -1.2135 0.3036 C 0 0 0 0 0 0 -2.1341 -0.3102 -0.0322 C 0 0 0 0 0 0 -2.0837 0.9530 0.5807 N 0 0 0 0 0 0 -2.9996 1.1991 1.4765 C 0 0 0 0 0 0 -4.0043 0.2772 1.8500 N 0 0 0 0 0 0 -4.1110 -0.9545 1.3073 C 0 0 0 0 0 0 -4.9706 -1.7787 1.6139 O 0 0 0 0 0 0 -3.0734 2.3945 2.1512 N 0 0 0 0 0 0 1.6340 2.3706 -2.0326 Cl 0 0 0 0 0 0 3.9244 2.7999 0.0968 Cl 0 0 0 0 0 0 2.6081 -1.8571 2.5060 Cl 0 0 0 0 0 0 0.6850 -1.7818 0.4171 H 0 0 0 0 0 0 3.9235 0.6120 1.9030 H 0 0 0 0 0 0 -0.4872 0.8009 -1.9828 H 0 0 0 0 0 0 1.2758 -0.3635 -3.3445 H 0 0 0 0 0 0 0.7363 -1.9034 -2.7042 H 0 0 0 0 0 0 -1.4616 -2.9041 -1.9538 H 0 0 0 0 0 0 -3.4668 -3.1610 -0.3989 H 0 0 0 0 0 0 -4.6878 0.5112 2.5460 H 0 0 0 0 0 0 -3.7607 2.6512 2.8402 H 0 0 0 0 0 0 -2.4129 3.1322 1.9545 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 3 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03788814 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 7_S_6_11_8_27 > -37.0911 > 0.000123859 > 1 $$$$ ZINC01489212 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.1499 0.4570 1.1181 C 0 0 0 0 0 0 4.0922 -0.9371 0.4540 C 0 0 0 0 0 0 4.1877 -2.0637 1.5068 C 0 0 0 0 0 0 2.7547 -1.0643 -0.3123 C 0 0 0 0 0 0 2.7103 -1.1968 -1.5365 O 0 0 0 0 0 0 1.6788 -0.9911 0.4961 O 0 0 0 0 0 0 0.3663 -0.9317 -0.0511 C 0 0 0 0 0 0 -0.2731 0.4439 0.2288 C 0 0 1 0 0 0 0.5951 1.6025 -0.2667 C 0 0 0 0 0 0 0.9773 1.6787 -1.6260 C 0 0 0 0 0 0 1.7992 2.7278 -2.0802 C 0 0 0 0 0 0 2.2441 3.7126 -1.1786 C 0 0 0 0 0 0 1.8678 3.6434 0.1763 C 0 0 0 0 0 0 1.0493 2.5929 0.6334 C 0 0 0 0 0 0 0.7162 2.5414 1.9452 F 0 0 0 0 0 0 -1.7008 0.5081 -0.2855 C 0 0 0 0 0 0 -2.2575 1.4165 -1.1660 C 0 0 0 0 0 0 -3.5985 1.1059 -1.3509 N 0 0 0 0 0 0 -3.8980 0.0121 -0.5875 C 0 0 0 0 0 0 -2.7756 -0.3650 0.0655 C 0 0 0 0 0 0 -2.7832 -1.4653 0.9407 N 0 0 0 0 0 0 -3.9205 -2.0884 1.0815 C 0 0 0 0 0 0 -5.1091 -1.7197 0.4117 N 0 0 0 0 0 0 -5.1784 -0.6766 -0.4422 C 0 0 0 0 0 0 -6.1976 -0.3315 -1.0378 O 0 0 0 0 0 0 -4.0708 -3.1785 1.9056 N 0 0 0 0 0 0 5.1523 -1.0730 -0.5028 O 0 0 0 0 0 0 6.4987 -0.9615 -0.0572 C 0 0 0 0 0 0 3.2855 0.6339 1.7595 H 0 0 0 0 0 0 5.0308 0.5779 1.7465 H 0 0 0 0 0 0 4.1624 1.2461 0.3650 H 0 0 0 0 0 0 4.2279 -3.0421 1.0267 H 0 0 0 0 0 0 5.0706 -1.9629 2.1360 H 0 0 0 0 0 0 3.3286 -2.0621 2.1785 H 0 0 0 0 0 0 -0.2235 -1.7207 0.4132 H 0 0 0 0 0 0 0.3556 -1.1372 -1.1221 H 0 0 0 0 0 0 -0.3606 0.5274 1.3120 H 0 0 0 0 0 0 0.6489 0.9204 -2.3227 H 0 0 0 0 0 0 2.0925 2.7706 -3.1196 H 0 0 0 0 0 0 2.8767 4.5172 -1.5244 H 0 0 0 0 0 0 2.2096 4.3936 0.8735 H 0 0 0 0 0 0 -1.8167 2.2617 -1.6763 H 0 0 0 0 0 0 -4.2678 1.5897 -1.9341 H 0 0 0 0 0 0 -5.9613 -2.2302 0.5512 H 0 0 0 0 0 0 -4.9184 -3.6986 2.0607 H 0 0 0 0 0 0 -3.2872 -3.5264 2.4382 H 0 0 0 0 0 0 6.7587 -1.7247 0.6752 H 0 0 0 0 0 0 7.1611 -1.1001 -0.9116 H 0 0 0 0 0 0 6.7169 0.0214 0.3587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 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 16 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01489212 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 8_R_7_9_16_37 > -27.9026 > 6.62232e-05 > 1 $$$$ ZINC03832269 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.7445 2.0409 0.5463 C 0 0 0 0 0 0 0.4584 1.7516 0.1617 C 0 0 0 0 0 0 0.3819 0.4396 -0.3024 N 0 0 0 0 0 0 1.6454 -0.1197 -0.2630 C 0 0 0 0 0 0 2.5144 0.8613 0.2778 C 0 0 0 0 0 0 3.8549 0.4548 0.4077 C 0 0 0 0 0 0 4.2181 -0.7763 0.0315 N 0 0 0 0 0 0 3.2928 -1.5991 -0.4630 C 0 0 0 0 0 0 1.9950 -1.3728 -0.6486 N 0 0 0 0 0 0 4.8127 1.2450 0.8952 N 0 0 0 0 0 0 -0.8409 -0.2585 -0.8064 C 0 0 1 0 0 0 -1.2418 -1.3921 0.1523 C 0 0 1 0 0 0 -2.5032 -0.8526 0.8167 C 0 0 1 0 0 0 -3.0606 0.1044 -0.2458 C 0 0 2 0 0 0 -1.8859 0.6738 -0.8090 O 0 0 0 0 0 0 -3.9393 1.2300 0.3281 C 0 0 0 0 0 0 -4.7350 1.8003 -0.6919 O 0 0 0 0 0 0 -3.3900 -1.9272 1.1319 O 0 0 0 0 0 0 -1.6051 -2.5709 -0.5309 O 0 0 0 0 0 0 2.1233 2.9660 0.9545 H 0 0 0 0 0 0 -0.4244 2.3769 0.1795 H 0 0 0 0 0 0 3.6430 -2.5799 -0.7494 H 0 0 0 0 0 0 5.7702 0.9376 0.8273 H 0 0 0 0 0 0 4.6459 2.2294 1.0233 H 0 0 0 0 0 0 -0.5704 -0.6020 -1.8071 H 0 0 0 0 0 0 -0.4591 -1.6214 0.8772 H 0 0 0 0 0 0 -2.2316 -0.2964 1.7158 H 0 0 0 0 0 0 -3.5869 -0.4639 -1.0159 H 0 0 0 0 0 0 -3.3262 1.9944 0.8073 H 0 0 0 0 0 0 -4.6122 0.8319 1.0882 H 0 0 0 0 0 0 -5.1552 2.5810 -0.3638 H 0 0 0 0 0 0 -4.2217 -1.5707 1.4086 H 0 0 0 0 0 0 -2.3843 -2.8551 -0.0558 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03832269 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 11_R_15_3_12_25 > 12_R_19_11_13_26 > 13_R_18_12_14_27 > 14_R_15_13_16_28 > -38.4086 > 8.59301e-05 > 1 $$$$ ZINC04617931 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.5538 1.1222 1.0582 C 0 0 0 0 0 0 4.2526 0.1245 0.3437 N 0 0 0 0 0 0 3.6385 -0.8455 -0.3634 C 0 0 0 0 0 0 4.2399 -1.7138 -0.9912 O 0 0 0 0 0 0 2.1717 -0.7732 -0.3221 C 0 0 0 0 0 0 1.5610 0.2068 0.3835 C 0 0 0 0 0 0 2.2509 1.1980 1.1012 N 0 0 0 0 0 0 0.1674 -0.0357 0.2094 C 0 0 0 0 0 0 -0.0269 -1.1016 -0.5883 N 0 0 0 0 0 0 1.2165 -1.5585 -0.9038 N 0 0 0 0 0 0 -1.0104 0.7446 0.7505 C 0 0 1 0 0 0 -1.5988 1.6551 -0.3323 C 0 0 1 0 0 0 -2.7284 0.8310 -0.9280 C 0 0 1 0 0 0 -3.1707 -0.0693 0.2374 C 0 0 2 0 0 0 -2.0775 -0.1210 1.1475 O 0 0 0 0 0 0 -3.5033 -1.5089 -0.1810 C 0 0 0 0 0 0 -4.1193 -2.1611 0.9079 O 0 0 0 0 0 0 -3.7682 1.6968 -1.3870 O 0 0 0 0 0 0 -2.1603 2.8413 0.2001 O 0 0 0 0 0 0 4.2033 1.8307 1.5750 H 0 0 0 0 0 0 5.2583 0.1177 0.3481 H 0 0 0 0 0 0 1.3961 -2.3686 -1.4833 H 0 0 0 0 0 0 -0.6855 1.3294 1.6120 H 0 0 0 0 0 0 -0.8585 1.9428 -1.0807 H 0 0 0 0 0 0 -2.3382 0.2240 -1.7476 H 0 0 0 0 0 0 -4.0132 0.3913 0.7567 H 0 0 0 0 0 0 -4.1954 -1.5153 -1.0233 H 0 0 0 0 0 0 -2.6078 -2.0504 -0.4885 H 0 0 0 0 0 0 -3.5385 -2.0587 1.6509 H 0 0 0 0 0 0 -4.4884 1.1650 -1.6958 H 0 0 0 0 0 0 -2.9837 2.9089 -0.2812 H 0 0 0 0 0 0 1 7 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 22 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC04617931 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 11_S_15_12_8_23 > 12_S_19_13_11_24 > 13_R_18_12_14_25 > 14_R_15_13_16_26 > 36.1756 > 8.57309e-05 > 1 $$$$ ZINC04617929 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.5791 1.8902 -0.0522 C 0 0 0 0 0 0 -3.2353 1.3435 -0.1988 N 0 0 1 0 0 0 -2.4182 1.5960 1.0048 C 0 0 0 0 0 0 -1.0235 1.1812 0.8045 N 0 0 2 0 0 0 -1.0909 -0.2498 0.5440 C 0 0 1 0 0 0 -1.7199 -0.3768 -0.8130 C 0 0 2 0 0 0 -3.2056 -0.0194 -0.7512 C 0 0 1 0 0 0 -3.9670 -0.9475 0.0677 N 0 0 0 0 0 0 -1.2706 -1.6708 -1.2792 N 0 0 1 0 0 0 -0.0454 -1.8744 -0.7001 N 0 0 0 0 0 0 0.1390 -1.0519 0.2801 C 0 0 0 0 0 0 1.4017 -0.9437 1.1128 C 0 0 1 0 0 0 2.6258 -1.6595 0.5182 C 0 0 1 0 0 0 3.3316 -0.5981 -0.3367 C 0 0 1 0 0 0 2.6867 0.7434 0.0735 C 0 0 2 0 0 0 1.8312 0.4154 1.1693 O 0 0 0 0 0 0 1.8961 1.4014 -1.0790 C 0 0 0 0 0 0 1.2682 2.5803 -0.6259 O 0 0 0 0 0 0 4.7406 -0.6069 -0.0916 O 0 0 0 0 0 0 3.5250 -2.0244 1.5466 O 0 0 0 0 0 0 -5.1231 1.4010 0.7566 H 0 0 0 0 0 0 -4.5335 2.9571 0.1699 H 0 0 0 0 0 0 -5.1470 1.7704 -0.9754 H 0 0 0 0 0 0 -2.4311 2.6626 1.2363 H 0 0 0 0 0 0 -2.8513 1.0788 1.8642 H 0 0 0 0 0 0 -0.5036 1.3121 1.6650 H 0 0 0 0 0 0 -1.6656 -0.7563 1.3219 H 0 0 0 0 0 0 -1.2600 0.3456 -1.4940 H 0 0 0 0 0 0 -3.6274 -0.0029 -1.7580 H 0 0 0 0 0 0 -4.9069 -0.5936 0.1597 H 0 0 0 0 0 0 -4.0574 -1.8262 -0.4196 H 0 0 0 0 0 0 -1.9348 -2.4249 -1.1473 H 0 0 0 0 0 0 1.1824 -1.2999 2.1199 H 0 0 0 0 0 0 2.3841 -2.5605 -0.0477 H 0 0 0 0 0 0 3.1511 -0.7986 -1.3945 H 0 0 0 0 0 0 3.4370 1.4482 0.4352 H 0 0 0 0 0 0 2.5806 1.6694 -1.8843 H 0 0 0 0 0 0 1.1525 0.7367 -1.5161 H 0 0 0 0 0 0 0.5067 2.3092 -0.1174 H 0 0 0 0 0 0 5.1316 0.1205 -0.5548 H 0 0 0 0 0 0 4.3337 -1.5982 1.2569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 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 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 M END > ZINC04617929 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_7_3_1 > 5_S_4_11_6_27 > 6_R_9_7_5_28 > 7_S_2_8_6_29 > 12_S_16_13_11_33 > 13_S_20_14_12_34 > 14_R_19_13_15_35 > 15_R_16_14_17_36 > 54.0869 > 7.47764e-05 > 1 $$$$