ZINC03881282 3D Structure written by MMmdl. 23 24 0 0 1 0 999 V2000 -5.0812 0.1000 -0.0009 C 0 0 0 0 0 0 -4.7607 -1.2712 0.0006 C 0 0 0 0 0 0 -3.4123 -1.6768 0.0018 C 0 0 0 0 0 0 -2.3954 -0.7043 0.0015 C 0 0 0 0 0 0 -2.6924 0.6887 -0.0001 C 0 0 0 0 0 0 -4.0538 1.0643 -0.0012 C 0 0 0 0 0 0 -1.5991 1.5447 -0.0003 N 0 0 0 0 0 0 -0.4617 0.8369 0.0011 C 0 0 0 0 0 0 -0.6518 -0.9283 0.0027 S 0 0 0 0 0 0 1.1126 1.6389 0.0012 S 0 0 0 0 0 0 2.2384 0.2029 0.0006 C 0 0 0 0 0 0 3.7184 0.6219 -0.0000 C 0 0 0 0 0 0 4.6605 -0.5844 -0.0005 C 0 0 0 0 0 0 4.1579 -1.7303 -0.0007 O 0 0 0 0 0 0 5.8834 -0.3317 -0.0007 O 0 5 0 0 0 0 -6.1154 0.4141 -0.0018 H 0 0 0 0 0 0 -5.5490 -2.0119 0.0009 H 0 0 0 0 0 0 -3.1467 -2.7241 0.0030 H 0 0 0 0 0 0 -4.2923 2.1163 -0.0024 H 0 0 0 0 0 0 2.0407 -0.4119 0.8797 H 0 0 0 0 0 0 2.0398 -0.4118 -0.8783 H 0 0 0 0 0 0 3.9427 1.2271 -0.8773 H 0 0 0 0 0 0 3.9435 1.2270 0.8771 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M CHG 1 15 -1 M END > ZINC03881282 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -12.1166 > 0.000227851 > 1 $$$$ ZINC01809738 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -6.4354 0.1213 -0.0011 C 0 0 0 0 0 0 -6.1494 -1.2573 0.0001 C 0 0 0 0 0 0 -4.8126 -1.6986 0.0013 C 0 0 0 0 0 0 -3.7704 -0.7526 0.0013 C 0 0 0 0 0 0 -4.0337 0.6484 0.0001 C 0 0 0 0 0 0 -5.3838 1.0590 -0.0011 C 0 0 0 0 0 0 -2.9159 1.4738 0.0002 N 0 0 0 0 0 0 -1.7998 0.7384 0.0015 C 0 0 0 0 0 0 -2.0315 -1.0209 0.0027 S 0 0 0 0 0 0 -0.2054 1.5006 0.0020 S 0 0 0 0 0 0 0.8900 0.0546 0.0009 C 0 0 0 0 0 0 2.3619 0.4830 0.0004 C 0 0 0 0 0 0 3.3276 -0.7081 -0.0004 C 0 0 0 0 0 0 5.0475 -0.1204 -0.0009 S 0 0 0 0 0 0 5.3435 0.5295 -1.2814 O 0 0 0 0 0 0 5.3446 0.5284 1.2799 O 0 0 0 0 0 0 5.8295 -1.5883 -0.0018 O 0 0 0 0 0 0 -7.4618 0.4613 -0.0020 H 0 0 0 0 0 0 -6.9591 -1.9754 0.0001 H 0 0 0 0 0 0 -4.5836 -2.7543 0.0022 H 0 0 0 0 0 0 -5.6002 2.1164 -0.0020 H 0 0 0 0 0 0 0.6795 -0.5516 0.8828 H 0 0 0 0 0 0 0.6787 -0.5508 -0.8814 H 0 0 0 0 0 0 2.5622 1.1086 -0.8713 H 0 0 0 0 0 0 2.5630 1.1079 0.8724 H 0 0 0 0 0 0 3.2075 -1.3281 0.8850 H 0 0 0 0 0 0 3.2067 -1.3275 -0.8862 H 0 0 0 0 0 0 6.7532 -1.3973 -0.0023 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 28 1 0 0 0 M END > ZINC01809738 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -67.3793 > 0.000153288 > 1 $$$$ ZINC03881290 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 0.8429 -0.3870 1.4299 C 0 0 0 0 0 0 2.1570 0.1170 1.4716 C 0 0 0 0 0 0 3.0931 -0.2771 0.4978 C 0 0 0 0 0 0 2.7159 -1.1773 -0.5161 C 0 0 0 0 0 0 1.4011 -1.6802 -0.5587 C 0 0 0 0 0 0 0.4544 -1.2796 0.4085 C 0 0 0 0 0 0 -0.7999 -1.7548 0.3854 N 0 0 0 0 0 0 -1.9478 -1.5925 -0.8832 S 0 0 0 0 0 0 -3.1225 -2.3963 -0.5139 O 0 0 0 0 0 0 -1.2234 -1.8683 -2.1369 O 0 0 0 0 0 0 -2.3945 0.1231 -0.8851 C 0 0 0 0 0 0 -2.4528 0.8125 -2.1350 C 0 0 0 0 0 0 -2.8166 2.1283 -1.9942 C 0 0 0 0 0 0 -3.0897 2.5325 -0.3155 S 0 0 0 0 0 0 -2.7018 0.9043 0.2006 C 0 0 0 0 0 0 -2.7365 0.6137 1.6478 C 0 0 0 0 0 0 -2.3760 -0.5191 2.0368 O 0 0 0 0 0 0 4.9798 0.4417 0.5559 Br 0 0 0 0 0 0 -3.0670 1.5103 2.4501 O 0 5 0 0 0 0 0.1311 -0.0765 2.1841 H 0 0 0 0 0 0 2.4421 0.8064 2.2518 H 0 0 0 0 0 0 3.4352 -1.4828 -1.2601 H 0 0 0 0 0 0 1.1216 -2.3765 -1.3359 H 0 0 0 0 0 0 -1.3522 -1.4017 1.1966 H 0 0 0 0 0 0 -2.2309 0.3158 -3.0681 H 0 0 0 0 0 0 -2.9437 2.8820 -2.7555 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 M CHG 1 19 -1 M END > ZINC03881290 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -53.5434 > 0.000143563 > 1 $$$$ ZINC03881287 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.5285 0.5793 -1.1882 C 0 0 0 0 0 0 2.4441 -0.4835 -1.3258 C 0 0 0 0 0 0 3.0821 -1.0153 -0.1870 C 0 0 0 0 0 0 2.7983 -0.4928 1.0915 C 0 0 0 0 0 0 1.8751 0.5637 1.2331 C 0 0 0 0 0 0 1.2474 1.0978 0.0902 C 0 0 0 0 0 0 0.0558 2.4250 0.2651 S 0 0 0 0 0 0 0.3026 3.4462 -0.7637 O 0 0 0 0 0 0 -0.0699 2.7933 1.6855 O 0 0 0 0 0 0 -1.4137 1.6616 -0.1626 N 0 0 0 0 0 0 -1.9031 0.4881 0.4213 C 0 0 0 0 0 0 -2.2609 0.4236 1.8015 C 0 0 0 0 0 0 -2.7041 -0.8191 2.1743 C 0 0 0 0 0 0 -2.6858 -1.9357 0.8298 S 0 0 0 0 0 0 -2.0692 -0.7012 -0.2434 C 0 0 0 0 0 0 -1.7885 -1.0598 -1.6520 C 0 0 0 0 0 0 -1.3278 -0.1504 -2.3829 O 0 0 0 0 0 0 4.2160 -2.3048 -0.3528 Cl 0 0 0 0 0 0 -1.9883 -2.2239 -2.0599 O 0 5 0 0 0 0 1.0103 0.9740 -2.0516 H 0 0 0 0 0 0 2.6378 -0.8983 -2.3040 H 0 0 0 0 0 0 3.2820 -0.9094 1.9619 H 0 0 0 0 0 0 1.6383 0.9631 2.2078 H 0 0 0 0 0 0 -1.3812 1.4503 -1.1637 H 0 0 0 0 0 0 -2.1802 1.2806 2.4546 H 0 0 0 0 0 0 -3.0400 -1.1507 3.1433 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 M CHG 1 19 -1 M END > ZINC03881287 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -9.22082 > 0.000118423 > 1 $$$$ ZINC03855713 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.5421 -0.1570 1.4345 C 0 0 0 0 0 0 2.8029 0.4684 1.4814 C 0 0 0 0 0 0 3.7752 0.1670 0.5095 C 0 0 0 0 0 0 3.4866 -0.7624 -0.5077 C 0 0 0 0 0 0 2.2250 -1.3866 -0.5552 C 0 0 0 0 0 0 1.2421 -1.0795 0.4100 C 0 0 0 0 0 0 0.0381 -1.6706 0.3821 N 0 0 0 0 0 0 -1.1168 -1.6126 -0.8890 S 0 0 0 0 0 0 -2.2117 -2.5247 -0.5256 O 0 0 0 0 0 0 -0.3669 -1.8147 -2.1418 O 0 0 0 0 0 0 -1.7229 0.0533 -0.8863 C 0 0 0 0 0 0 -1.8395 0.7401 -2.1336 C 0 0 0 0 0 0 -2.3271 2.0149 -1.9892 C 0 0 0 0 0 0 -2.6461 2.3833 -0.3103 S 0 0 0 0 0 0 -2.1083 0.7967 0.2009 C 0 0 0 0 0 0 -2.1227 0.4971 1.6467 C 0 0 0 0 0 0 -1.6536 -0.5960 2.0333 O 0 0 0 0 0 0 5.3215 0.9305 0.5656 Cl 0 0 0 0 0 0 -2.5464 1.3524 2.4504 O 0 5 0 0 0 0 0.8021 0.0832 2.1871 H 0 0 0 0 0 0 3.0176 1.1794 2.2649 H 0 0 0 0 0 0 4.2321 -0.9984 -1.2513 H 0 0 0 0 0 0 2.0143 -2.1039 -1.3348 H 0 0 0 0 0 0 -0.5467 -1.3738 1.1930 H 0 0 0 0 0 0 -1.5667 0.2712 -3.0675 H 0 0 0 0 0 0 -2.5209 2.7568 -2.7479 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 M CHG 1 19 -1 M END > ZINC03855713 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -52.9123 > 8.88113e-05 > 1 $$$$ ZINC03881297 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -1.5991 -2.0027 0.0061 C 0 0 0 0 0 0 -2.9081 -1.6653 0.3973 C 0 0 0 0 0 0 -3.4421 -0.4042 0.0718 C 0 0 0 0 0 0 -2.6619 0.5242 -0.6529 C 0 0 0 0 0 0 -1.3508 0.1832 -1.0414 C 0 0 0 0 0 0 -0.8087 -1.0766 -0.7063 C 0 0 0 0 0 0 0.4374 -1.3937 -1.0924 N 0 0 0 0 0 0 1.7575 -1.8418 -0.0861 S 0 0 0 0 0 0 2.8562 -2.2593 -0.9697 O 0 0 0 0 0 0 1.2151 -2.7744 0.9181 O 0 0 0 0 0 0 2.2214 -0.3532 0.7568 C 0 0 0 0 0 0 2.4602 -0.4103 2.1642 C 0 0 0 0 0 0 2.8212 0.8065 2.6866 C 0 0 0 0 0 0 2.8706 2.0375 1.4463 S 0 0 0 0 0 0 2.3893 0.8941 0.2100 C 0 0 0 0 0 0 2.2211 1.3991 -1.1671 C 0 0 0 0 0 0 1.7481 0.6270 -2.0301 O 0 0 0 0 0 0 -3.2997 2.0749 -1.0745 Cl 0 0 0 0 0 0 -5.0549 -0.0254 0.5660 Cl 0 0 0 0 0 0 2.5004 2.5865 -1.4277 O 0 5 0 0 0 0 -1.2044 -2.9778 0.2530 H 0 0 0 0 0 0 -3.5049 -2.3775 0.9461 H 0 0 0 0 0 0 -0.7605 0.9008 -1.5962 H 0 0 0 0 0 0 0.8707 -0.6284 -1.6560 H 0 0 0 0 0 0 2.3614 -1.3308 2.7204 H 0 0 0 0 0 0 3.0634 1.0622 3.7063 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 M CHG 1 20 -1 M END > ZINC03881297 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -46.9444 > 0.000117923 > 1 $$$$ ZINC03881286 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.9002 3.1217 0.9958 C 0 0 0 0 0 0 3.3243 1.8134 0.4962 C 0 0 0 0 0 0 3.0815 0.7584 1.4021 C 0 0 0 0 0 0 2.5238 -0.4515 0.9430 C 0 0 0 0 0 0 2.2078 -0.6002 -0.4206 C 0 0 0 0 0 0 2.4510 0.4462 -1.3311 C 0 0 0 0 0 0 3.0092 1.6555 -0.8708 C 0 0 0 0 0 0 1.4656 -2.1307 -0.9860 S 0 0 0 0 0 0 2.1646 -3.2614 -0.3573 O 0 0 0 0 0 0 1.2482 -2.0832 -2.4399 O 0 0 0 0 0 0 -0.0942 -2.1240 -0.2586 N 0 0 0 0 0 0 -0.9518 -1.0307 -0.1978 C 0 0 0 0 0 0 -1.8129 -0.7163 0.8174 C 0 0 0 0 0 0 -2.5394 0.4916 0.5991 C 0 0 0 0 0 0 -2.2380 1.0767 -0.6148 C 0 0 0 0 0 0 -1.0514 0.1402 -1.4866 S 0 0 0 0 0 0 -2.7836 2.3347 -1.2108 C 0 0 0 0 0 0 -3.5019 1.0131 1.6180 C 0 0 0 0 0 0 -3.6530 0.3648 2.6778 O 0 0 0 0 0 0 -4.1289 2.0751 1.4091 O 0 5 0 0 0 0 4.4674 3.6245 0.2121 H 0 0 0 0 0 0 3.0959 3.7843 1.3172 H 0 0 0 0 0 0 4.5672 2.9556 1.8421 H 0 0 0 0 0 0 3.3067 0.8760 2.4523 H 0 0 0 0 0 0 2.3199 -1.2626 1.6264 H 0 0 0 0 0 0 2.1903 0.3187 -2.3717 H 0 0 0 0 0 0 3.1793 2.4625 -1.5686 H 0 0 0 0 0 0 -0.2113 -2.8342 0.4434 H 0 0 0 0 0 0 -1.9539 -1.2791 1.7286 H 0 0 0 0 0 0 -2.3545 2.5345 -2.1918 H 0 0 0 0 0 0 -3.8665 2.2672 -1.3183 H 0 0 0 0 0 0 -2.5718 3.1864 -0.5640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 1 20 -1 M END > ZINC03881286 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -21.3752 > 8.64011e-05 > 1 $$$$ ZINC03881291 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.7646 -0.4910 1.2750 C 0 0 0 0 0 0 -1.4565 0.0381 1.3309 C 0 0 0 0 0 0 -1.0667 1.0654 0.4464 C 0 0 0 0 0 0 -2.0041 1.5644 -0.4834 C 0 0 0 0 0 0 -3.3094 1.0342 -0.5365 C 0 0 0 0 0 0 -3.7049 0.0014 0.3414 C 0 0 0 0 0 0 -5.1043 -0.5575 0.2827 C 0 0 0 0 0 0 -5.4292 -1.4687 1.0778 O 0 0 0 0 0 0 0.1757 1.5762 0.5163 N 0 0 0 0 0 0 1.3524 1.6153 -0.7342 S 0 0 0 0 0 0 2.4514 2.4809 -0.2772 O 0 0 0 0 0 0 0.6430 1.9285 -1.9877 O 0 0 0 0 0 0 1.9389 -0.0522 -0.8439 C 0 0 0 0 0 0 1.9128 -0.7229 -2.1047 C 0 0 0 0 0 0 2.4342 -1.9912 -2.0346 C 0 0 0 0 0 0 2.9641 -2.3700 -0.4108 S 0 0 0 0 0 0 2.4520 -0.8043 0.1801 C 0 0 0 0 0 0 2.6031 -0.5181 1.6185 C 0 0 0 0 0 0 1.9266 0.4131 2.1093 O 0 0 0 0 0 0 -5.9059 -0.0918 -0.5604 O 0 5 0 0 0 0 3.3733 -1.2205 2.3080 O 0 5 0 0 0 0 -3.0607 -1.2803 1.9504 H 0 0 0 0 0 0 -0.7522 -0.3520 2.0533 H 0 0 0 0 0 0 -1.7306 2.3600 -1.1591 H 0 0 0 0 0 0 -4.0239 1.4172 -1.2500 H 0 0 0 0 0 0 0.7212 1.1915 1.3124 H 0 0 0 0 0 0 1.5183 -0.2493 -2.9915 H 0 0 0 0 0 0 2.5347 -2.7243 -2.8185 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 M CHG 2 20 -1 21 -1 M END > ZINC03881291 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -11.9988 > 0.000154805 > 1 $$$$ ZINC03881292 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.2474 2.5038 0.2166 C 0 0 0 0 0 0 -4.2530 1.5350 0.0461 C 0 0 0 0 0 0 -3.9164 0.1796 -0.1621 C 0 0 0 0 0 0 -2.5502 -0.1911 -0.2128 C 0 0 0 0 0 0 -1.5316 0.7720 -0.0246 C 0 0 0 0 0 0 -1.8942 2.1214 0.1877 C 0 0 0 0 0 0 -0.2349 0.4030 -0.0282 N 0 0 0 0 0 0 1.1350 1.2577 0.5636 S 0 0 0 0 0 0 0.7568 1.7708 1.8932 O 0 0 0 0 0 0 1.5658 2.1934 -0.4878 O 0 0 0 0 0 0 2.4092 0.0485 0.8155 C 0 0 0 0 0 0 3.0906 0.0257 2.0721 C 0 0 0 0 0 0 4.0844 -0.9202 2.1185 C 0 0 0 0 0 0 4.1956 -1.7928 0.6079 S 0 0 0 0 0 0 2.8692 -0.8804 -0.0805 C 0 0 0 0 0 0 2.4325 -1.2217 -1.4438 C 0 0 0 0 0 0 1.2927 -0.8572 -1.8025 O 0 0 0 0 0 0 -5.0082 -0.8476 -0.3089 C 0 0 0 0 0 0 -6.2013 -0.4624 -0.2845 O 0 0 0 0 0 0 3.1959 -1.8798 -2.1839 O 0 5 0 0 0 0 -4.7032 -2.0542 -0.4330 O 0 5 0 0 0 0 -3.5148 3.5362 0.3761 H 0 0 0 0 0 0 -5.2954 1.8172 0.0790 H 0 0 0 0 0 0 -2.2994 -1.2303 -0.3743 H 0 0 0 0 0 0 -1.1359 2.8770 0.3247 H 0 0 0 0 0 0 0.0843 -0.2480 -0.7675 H 0 0 0 0 0 0 2.8262 0.7011 2.8720 H 0 0 0 0 0 0 4.7530 -1.1603 2.9290 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 M CHG 2 20 -1 21 -1 M END > ZINC03881292 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -9.98507 > 0.000123812 > 1 $$$$ ZINC03881295 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.8994 2.1121 1.0357 C 0 0 0 0 0 0 -1.6483 2.2844 0.4169 C 0 0 0 0 0 0 -1.1257 1.2815 -0.4265 C 0 0 0 0 0 0 -1.8840 0.1161 -0.6696 C 0 0 0 0 0 0 -3.1455 -0.0671 -0.0584 C 0 0 0 0 0 0 -3.6422 0.9396 0.8025 C 0 0 0 0 0 0 -3.9406 -1.2833 -0.3165 N 0 3 0 0 0 0 -4.9291 -1.4828 0.3859 O 0 0 0 0 0 0 -3.6027 -2.0261 -1.2305 O 0 5 0 0 0 0 0.0683 1.4338 -1.0226 N 0 0 0 0 0 0 1.5831 1.7500 -0.2703 S 0 0 0 0 0 0 2.5668 1.9585 -1.3433 O 0 0 0 0 0 0 1.3431 2.8045 0.7310 O 0 0 0 0 0 0 1.9814 0.2598 0.6020 C 0 0 0 0 0 0 2.4339 0.3558 1.9537 C 0 0 0 0 0 0 2.7169 -0.8702 2.5020 C 0 0 0 0 0 0 2.4273 -2.1578 1.3552 S 0 0 0 0 0 0 1.9099 -1.0242 0.1246 C 0 0 0 0 0 0 1.4755 -1.5690 -1.1768 C 0 0 0 0 0 0 0.9688 -0.7858 -2.0104 O 0 0 0 0 0 0 1.5756 -2.7928 -1.3966 O 0 5 0 0 0 0 -3.2875 2.8821 1.6856 H 0 0 0 0 0 0 -1.0922 3.1938 0.5925 H 0 0 0 0 0 0 -1.4931 -0.6524 -1.3249 H 0 0 0 0 0 0 -4.6037 0.8159 1.2790 H 0 0 0 0 0 0 0.3095 0.6007 -1.6029 H 0 0 0 0 0 0 2.5341 1.3083 2.4530 H 0 0 0 0 0 0 3.0765 -1.1041 3.4918 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 7 1 9 -1 21 -1 M END > ZINC03881295 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -45.1969 > 5.52688e-05 > 1 $$$$ ZINC03881296 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.7645 -2.3847 -1.8188 C 0 0 0 0 0 0 2.9357 -2.6786 -1.1018 C 0 0 0 0 0 0 3.4087 -1.7670 -0.1399 C 0 0 0 0 0 0 2.7245 -0.5570 0.1278 C 0 0 0 0 0 0 1.5146 -0.2821 -0.5771 C 0 0 0 0 0 0 1.0643 -1.1940 -1.5584 C 0 0 0 0 0 0 0.7590 0.8077 -0.3529 N 0 0 0 0 0 0 -0.2055 1.0996 1.0360 S 0 0 0 0 0 0 -0.6265 2.5076 0.9921 O 0 0 0 0 0 0 0.5690 0.5820 2.1774 O 0 0 0 0 0 0 -1.6323 0.0603 0.8595 C 0 0 0 0 0 0 -2.0784 -0.6764 1.9998 C 0 0 0 0 0 0 -3.1951 -1.4299 1.7379 C 0 0 0 0 0 0 -3.7108 -1.2391 0.0790 S 0 0 0 0 0 0 -2.3961 -0.1337 -0.2640 C 0 0 0 0 0 0 -2.2820 0.3918 -1.6376 C 0 0 0 0 0 0 -1.2793 1.0806 -1.9258 O 0 0 0 0 0 0 3.3256 0.3711 1.1108 N 0 3 0 0 0 0 3.8823 -0.1257 2.0889 O 0 0 0 0 0 0 3.3371 1.5735 0.8667 O 0 5 0 0 0 0 -3.1408 0.0871 -2.4897 O 0 5 0 0 0 0 1.3919 -3.0692 -2.5672 H 0 0 0 0 0 0 3.4747 -3.5944 -1.2960 H 0 0 0 0 0 0 4.3204 -1.9869 0.3955 H 0 0 0 0 0 0 0.1605 -0.9922 -2.1178 H 0 0 0 0 0 0 0.0707 0.9814 -1.1185 H 0 0 0 0 0 0 -1.5680 -0.6160 2.9499 H 0 0 0 0 0 0 -3.7484 -2.0754 2.4020 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 3 18 1 20 -1 21 -1 M END > ZINC03881296 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -26.3567 > 0.000107336 > 1 $$$$ ZINC03881298 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.7176 1.8541 -2.9840 C 0 0 0 0 0 0 3.4977 0.7369 -2.1411 O 0 0 0 0 0 0 2.6201 0.8381 -1.1311 C 0 0 0 0 0 0 1.9613 1.8516 -0.8918 O 0 0 0 0 0 0 2.5064 -0.3904 -0.3441 C 0 0 0 0 0 0 2.0180 -0.5817 0.9244 C 0 0 0 0 0 0 2.0238 -1.9447 1.3494 C 0 0 0 0 0 0 2.5312 -2.7889 0.3931 C 0 0 0 0 0 0 3.0087 -1.9157 -1.0428 S 0 0 0 0 0 0 1.4142 0.6669 2.0266 S 0 0 0 0 0 0 0.8889 0.0182 3.2373 O 0 0 0 0 0 0 2.4079 1.7466 2.0952 O 0 0 0 0 0 0 0.0586 1.3226 1.1937 N 0 0 0 0 0 0 -0.9591 0.6522 0.6274 C 0 0 0 0 0 0 -1.6009 -0.4133 1.2947 C 0 0 0 0 0 0 -2.6572 -1.1052 0.6719 C 0 0 0 0 0 0 -3.0839 -0.7387 -0.6188 C 0 0 0 0 0 0 -2.4513 0.3321 -1.2879 C 0 0 0 0 0 0 -1.3965 1.0248 -0.6612 C 0 0 0 0 0 0 -2.9444 0.8100 -2.8735 Cl 0 0 0 0 0 0 -4.3783 -1.6125 -1.3567 Cl 0 0 0 0 0 0 2.7962 2.1477 -3.4886 H 0 0 0 0 0 0 4.0878 2.7056 -2.4114 H 0 0 0 0 0 0 4.4585 1.6061 -3.7438 H 0 0 0 0 0 0 1.6675 -2.2433 2.3257 H 0 0 0 0 0 0 2.6599 -3.8618 0.4424 H 0 0 0 0 0 0 0.3959 2.1023 0.6455 H 0 0 0 0 0 0 -1.2990 -0.7070 2.2900 H 0 0 0 0 0 0 -3.1449 -1.9197 1.1867 H 0 0 0 0 0 0 -0.9206 1.8385 -1.1891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 30 1 0 0 0 M END > ZINC03881298 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -30.9512 > 7.10923e-05 > 1 $$$$ ZINC03881299 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.1817 1.3968 -2.2144 C 0 0 0 0 0 0 2.7188 0.1247 -1.9281 C 0 0 0 0 0 0 2.4596 -0.5094 -0.6886 C 0 0 0 0 0 0 1.6587 0.1572 0.2650 C 0 0 0 0 0 0 1.1177 1.4219 -0.0286 C 0 0 0 0 0 0 1.3762 2.0488 -1.2613 C 0 0 0 0 0 0 0.0275 2.1977 1.1585 S 0 0 0 0 0 0 0.3997 1.7734 2.5182 O 0 0 0 0 0 0 -0.1473 3.6207 0.8283 O 0 0 0 0 0 0 -1.4660 1.4390 0.8142 N 0 0 0 0 0 0 -1.6778 0.0598 0.9167 C 0 0 0 0 0 0 -1.8020 -0.5909 2.1801 C 0 0 0 0 0 0 -1.9673 -1.9469 2.0605 C 0 0 0 0 0 0 -1.9653 -2.4483 0.3861 S 0 0 0 0 0 0 -1.7390 -0.8007 -0.1509 C 0 0 0 0 0 0 -1.6067 -0.5359 -1.6006 C 0 0 0 0 0 0 -1.4624 0.6628 -1.9393 O 0 0 0 0 0 0 3.0183 -1.8431 -0.3932 N 0 3 0 0 0 0 3.7530 -2.3638 -1.2283 O 0 0 0 0 0 0 2.7650 -2.3530 0.6945 O 0 5 0 0 0 0 -1.6013 -1.4799 -2.4187 O 0 5 0 0 0 0 2.3553 1.8563 -3.1761 H 0 0 0 0 0 0 3.3133 -0.3784 -2.6767 H 0 0 0 0 0 0 1.4209 -0.3074 1.2107 H 0 0 0 0 0 0 0.9169 3.0011 -1.4831 H 0 0 0 0 0 0 -1.6355 1.6244 -0.1783 H 0 0 0 0 0 0 -1.7566 -0.0449 3.1112 H 0 0 0 0 0 0 -2.0818 -2.6815 2.8410 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 3 18 1 20 -1 21 -1 M END > ZINC03881299 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -15.2277 > 0.00010917 > 1 $$$$ ZINC03881283 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.8902 0.3372 1.1960 C 0 0 0 0 0 0 -2.2007 -0.1766 1.1443 C 0 0 0 0 0 0 -3.0746 0.2489 0.1262 C 0 0 0 0 0 0 -2.6484 1.1762 -0.8433 C 0 0 0 0 0 0 -1.3345 1.6833 -0.7915 C 0 0 0 0 0 0 -0.4488 1.2628 0.2252 C 0 0 0 0 0 0 0.7967 1.7542 0.2965 N 0 0 0 0 0 0 2.0390 1.5984 -0.8793 S 0 0 0 0 0 0 3.1647 2.4352 -0.4372 O 0 0 0 0 0 0 1.4026 1.8380 -2.1870 O 0 0 0 0 0 0 2.5217 -0.1063 -0.8178 C 0 0 0 0 0 0 2.6918 -0.8124 -2.0480 C 0 0 0 0 0 0 3.0717 -2.1174 -1.8579 C 0 0 0 0 0 0 3.2223 -2.4907 -0.1567 S 0 0 0 0 0 0 2.7601 -0.8645 0.3012 C 0 0 0 0 0 0 2.6744 -0.5534 1.7422 C 0 0 0 0 0 0 2.2560 0.5745 2.0844 O 0 0 0 0 0 0 -4.7543 -0.3719 0.0837 S 0 0 0 0 0 0 -5.3472 -0.1351 -1.2396 O 0 0 0 0 0 0 -4.7913 -1.7011 0.7071 O 0 0 0 0 0 0 -5.5530 0.6659 1.1654 N 0 0 0 0 0 0 2.9605 -1.4304 2.5822 O 0 5 0 0 0 0 -0.2228 0.0111 1.9836 H 0 0 0 0 0 0 -2.5335 -0.8921 1.8813 H 0 0 0 0 0 0 -3.3310 1.4975 -1.6157 H 0 0 0 0 0 0 -1.0091 2.4012 -1.5306 H 0 0 0 0 0 0 1.2916 1.4159 1.1507 H 0 0 0 0 0 0 2.5320 -0.3348 -3.0035 H 0 0 0 0 0 0 3.2730 -2.8792 -2.5948 H 0 0 0 0 0 0 -6.5521 0.4995 1.0814 H 0 0 0 0 0 0 -5.2290 0.4595 2.1074 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M CHG 1 22 -1 M END > ZINC03881283 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -73.6789 > 6.38876e-05 > 1 $$$$ ZINC03881293 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.4547 2.0059 0.2117 C 0 0 0 0 0 0 -2.7775 1.7560 -0.1970 C 0 0 0 0 0 0 -3.3761 0.4803 -0.0542 C 0 0 0 0 0 0 -2.5868 -0.5645 0.5191 C 0 0 0 0 0 0 -1.2575 -0.3015 0.9262 C 0 0 0 0 0 0 -0.6799 0.9743 0.7723 C 0 0 0 0 0 0 0.5810 1.2052 1.1835 N 0 0 0 0 0 0 1.8981 1.7697 0.2347 S 0 0 0 0 0 0 1.3610 2.7833 -0.6905 O 0 0 0 0 0 0 2.9865 2.1222 1.1601 O 0 0 0 0 0 0 2.3880 0.3646 -0.7253 C 0 0 0 0 0 0 2.4767 0.4821 -2.1460 C 0 0 0 0 0 0 2.9047 -0.6786 -2.7419 C 0 0 0 0 0 0 3.2050 -1.9279 -1.5544 S 0 0 0 0 0 0 2.7223 -0.8737 -0.2437 C 0 0 0 0 0 0 2.7121 -1.4218 1.1247 C 0 0 0 0 0 0 2.0278 -0.8316 1.9904 O 0 0 0 0 0 0 -3.1406 -2.1910 0.7560 Cl 0 0 0 0 0 0 -4.8123 0.3221 -0.5181 C 0 0 0 0 0 0 -5.3514 1.2881 -1.1100 O 0 0 0 0 0 0 3.3572 -2.4618 1.3758 O 0 5 0 0 0 0 -5.4550 -0.7285 -0.3070 O 0 5 0 0 0 0 -1.0442 2.9976 0.0948 H 0 0 0 0 0 0 -3.3542 2.5623 -0.6257 H 0 0 0 0 0 0 -0.6726 -1.1019 1.3588 H 0 0 0 0 0 0 1.0038 0.3903 1.6730 H 0 0 0 0 0 0 2.2268 1.4003 -2.6567 H 0 0 0 0 0 0 3.0567 -0.8841 -3.7893 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 M CHG 2 21 -1 22 -1 M END > ZINC03881293 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4.94146 > 0.000103028 > 1 $$$$ ZINC03881294 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.5377 -0.9135 1.2022 C 0 0 0 0 0 0 -1.2952 -0.2465 1.2433 C 0 0 0 0 0 0 -1.0619 0.8771 0.4231 C 0 0 0 0 0 0 -2.0986 1.3351 -0.4256 C 0 0 0 0 0 0 -3.3405 0.6719 -0.4565 C 0 0 0 0 0 0 -3.5718 -0.4618 0.3519 C 0 0 0 0 0 0 -4.8985 -1.1731 0.3069 C 0 0 0 0 0 0 -5.0754 -2.1716 1.0414 O 0 0 0 0 0 0 -1.9033 2.4251 -1.2219 O 0 0 0 0 0 0 0.1224 1.5178 0.4952 N 0 0 0 0 0 0 1.3306 1.6036 -0.7168 S 0 0 0 0 0 0 2.3924 2.4900 -0.2172 O 0 0 0 0 0 0 0.6312 1.9380 -1.9692 O 0 0 0 0 0 0 1.9567 -0.0459 -0.8483 C 0 0 0 0 0 0 1.9429 -0.7098 -2.1124 C 0 0 0 0 0 0 2.4943 -1.9660 -2.0479 C 0 0 0 0 0 0 3.0364 -2.3397 -0.4261 S 0 0 0 0 0 0 2.4880 -0.7895 0.1709 C 0 0 0 0 0 0 2.6280 -0.4986 1.6088 C 0 0 0 0 0 0 1.9249 0.4168 2.0927 O 0 0 0 0 0 0 -5.7884 -0.7485 -0.4654 O 0 5 0 0 0 0 3.4123 -1.1804 2.3020 O 0 5 0 0 0 0 -2.7111 -1.7780 1.8268 H 0 0 0 0 0 0 -0.5219 -0.6063 1.9082 H 0 0 0 0 0 0 -4.1292 1.0236 -1.1051 H 0 0 0 0 0 0 -0.9650 2.5162 -1.3571 H 0 0 0 0 0 0 0.6801 1.1730 1.3001 H 0 0 0 0 0 0 1.5352 -0.2424 -2.9966 H 0 0 0 0 0 0 2.6099 -2.6941 -2.8347 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 M CHG 2 21 -1 22 -1 M END > ZINC03881294 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -44.1921 > 0.00015226 > 1 $$$$ ZINC03881289 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 5.6408 -0.4133 -0.3338 C 0 0 0 0 0 0 4.9564 -1.6446 -0.3323 C 0 0 0 0 0 0 3.5476 -1.6684 -0.3267 C 0 0 0 0 0 0 2.8183 -0.4611 -0.3235 C 0 0 0 0 0 0 3.5071 0.7696 -0.3212 C 0 0 0 0 0 0 4.9155 0.7943 -0.3267 C 0 0 0 0 0 0 1.3000 -0.4811 -0.3273 C 0 0 0 0 0 0 0.7224 0.2077 0.8201 N 0 0 1 0 0 0 -0.3251 1.5191 0.5249 S 0 0 0 0 0 0 0.3617 2.4111 -0.4260 O 0 0 0 0 0 0 -0.7823 2.0499 1.8178 O 0 0 0 0 0 0 -1.7372 0.8582 -0.3256 C 0 0 0 0 0 0 -2.3334 1.6634 -1.3444 C 0 0 0 0 0 0 -3.3916 1.0432 -1.9591 C 0 0 0 0 0 0 -3.6607 -0.5495 -1.2942 S 0 0 0 0 0 0 -2.3282 -0.3723 -0.1699 C 0 0 0 0 0 0 -2.0486 -1.5071 0.7329 C 0 0 0 0 0 0 -2.6661 -2.5807 0.5810 O 0 0 0 0 0 0 -1.1607 -1.3748 1.6026 O 0 5 0 0 0 0 6.7204 -0.3948 -0.3334 H 0 0 0 0 0 0 5.5091 -2.5723 -0.3297 H 0 0 0 0 0 0 3.0254 -2.6145 -0.3169 H 0 0 0 0 0 0 2.9470 1.6943 -0.3066 H 0 0 0 0 0 0 5.4348 1.7410 -0.3196 H 0 0 0 0 0 0 0.9330 -1.5087 -0.3233 H 0 0 0 0 0 0 0.9420 -0.0337 -1.2551 H 0 0 0 0 0 0 0.1074 -0.4714 1.3305 H 0 0 0 0 0 0 -1.9600 2.6502 -1.5760 H 0 0 0 0 0 0 -4.0253 1.4092 -2.7517 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 1 19 -1 M END > ZINC03881289 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -55.0902 > 0.000170493 > 1 $$$$ ZINC03881285 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.8311 2.4297 0.2090 C 0 0 0 0 0 0 -2.1727 1.1026 0.0223 C 0 0 0 0 0 0 -1.1537 0.4418 0.6650 C 0 0 0 0 0 0 -1.0150 -0.8017 -0.0191 C 0 0 0 0 0 0 -1.9435 -0.8074 -1.0253 C 0 0 0 0 0 0 -2.6581 0.3511 -1.0085 O 0 0 0 0 0 0 -2.3186 -1.7834 -2.0886 C 0 0 0 0 0 0 0.1117 -2.1167 0.3135 S 0 0 0 0 0 0 0.2881 -2.9145 -0.9125 O 0 0 0 0 0 0 -0.2641 -2.7792 1.5716 O 0 0 0 0 0 0 1.6117 -1.3364 0.5974 N 0 0 0 0 0 0 2.2549 -0.5456 -0.3423 C 0 0 0 0 0 0 2.6275 0.7648 -0.1936 C 0 0 0 0 0 0 3.2663 1.2992 -1.3502 C 0 0 0 0 0 0 3.3801 0.3835 -2.3640 C 0 0 0 0 0 0 2.6984 -1.1569 -1.9160 S 0 0 0 0 0 0 -0.4002 0.9984 1.8130 C 0 0 0 0 0 0 0.5469 0.3399 2.2962 O 0 0 0 0 0 0 -0.6805 2.1335 2.2524 O 0 5 0 0 0 0 -2.1024 3.2328 0.0998 H 0 0 0 0 0 0 -3.6294 2.5861 -0.5151 H 0 0 0 0 0 0 -3.2537 2.5048 1.2110 H 0 0 0 0 0 0 -2.4887 -2.7710 -1.6601 H 0 0 0 0 0 0 -3.2278 -1.4750 -2.6040 H 0 0 0 0 0 0 -1.5203 -1.8696 -2.8257 H 0 0 0 0 0 0 1.3810 -0.7232 1.4055 H 0 0 0 0 0 0 2.4473 1.3524 0.6978 H 0 0 0 0 0 0 3.6077 2.3229 -1.3897 H 0 0 0 0 0 0 3.8130 0.5138 -3.3429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 1 19 -1 M END > ZINC03881285 > 4 > CORINA 3.44 0027 09.01.2008 > 0.98 > -62.7237 > 7.96847e-05 > 1 $$$$ ZINC03865054 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.5399 -1.9133 0.8573 C 0 0 0 0 0 0 -5.1797 -1.0507 -0.0447 C 0 0 0 0 0 0 -4.4227 -0.0946 -0.7434 C 0 0 0 0 0 0 -3.0234 0.0177 -0.5709 C 0 0 0 0 0 0 -2.3654 -0.8471 0.3696 C 0 0 0 0 0 0 -3.1531 -1.8018 1.0629 C 0 0 0 0 0 0 -0.9030 -0.7695 0.7672 C 0 0 0 0 0 0 -0.5769 -1.0876 1.9157 O 0 0 0 0 0 0 -0.0064 -0.4654 -0.1786 N 0 0 0 0 0 0 1.3999 -0.3178 -0.0878 C 0 0 0 0 0 0 2.2015 -1.0119 0.8496 C 0 0 0 0 0 0 3.5981 -0.8270 0.8595 C 0 0 0 0 0 0 4.2029 0.0416 -0.0687 C 0 0 0 0 0 0 3.4113 0.7241 -1.0113 C 0 0 0 0 0 0 2.0152 0.5402 -1.0225 C 0 0 0 0 0 0 5.9142 0.2632 -0.0539 Cl 0 0 0 0 0 0 -2.3372 1.0624 -1.4126 C 0 0 0 0 0 0 -2.8779 2.1807 -1.5330 O 0 0 0 0 0 0 -1.2835 0.7612 -2.0168 O 0 5 0 0 0 0 -5.1110 -2.6482 1.4040 H 0 0 0 0 0 0 -6.2454 -1.1150 -0.2034 H 0 0 0 0 0 0 -4.9114 0.5729 -1.4399 H 0 0 0 0 0 0 -2.6832 -2.4556 1.7836 H 0 0 0 0 0 0 -0.4543 -0.0628 -1.0261 H 0 0 0 0 0 0 1.7595 -1.6917 1.5623 H 0 0 0 0 0 0 4.2047 -1.3547 1.5793 H 0 0 0 0 0 0 3.8699 1.3891 -1.7271 H 0 0 0 0 0 0 1.4064 1.0656 -1.7480 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 1 19 -1 M END > ZINC03865054 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -17.7284 > 0.000143744 > 1 $$$$ ZINC03881288 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.5852 -2.9900 0.7320 C 0 0 0 0 0 0 2.0034 -2.4143 1.8744 C 0 0 0 0 0 0 1.5932 -1.0683 1.8439 C 0 0 0 0 0 0 1.7507 -0.2880 0.6751 C 0 0 0 0 0 0 2.3112 -0.8733 -0.4953 C 0 0 0 0 0 0 2.7375 -2.2217 -0.4379 C 0 0 0 0 0 0 2.4624 -0.1450 -1.8024 C 0 0 0 0 0 0 3.3847 -0.4994 -2.5667 O 0 0 0 0 0 0 1.2641 1.4491 0.8089 S 0 0 0 0 0 0 0.6152 1.6647 2.1148 O 0 0 0 0 0 0 2.3701 2.3269 0.3995 O 0 0 0 0 0 0 0.0153 1.6421 -0.3543 N 0 0 0 0 0 0 -1.1831 1.0412 -0.3543 C 0 0 0 0 0 0 -1.5442 0.2124 -1.4368 C 0 0 0 0 0 0 -2.7994 -0.4258 -1.4543 C 0 0 0 0 0 0 -3.7028 -0.2316 -0.3923 C 0 0 0 0 0 0 -3.3515 0.6031 0.6856 C 0 0 0 0 0 0 -2.0957 1.2404 0.7030 C 0 0 0 0 0 0 -5.2412 -1.0127 -0.4119 Cl 0 0 0 0 0 0 1.6114 0.7035 -2.1460 O 0 5 0 0 0 0 2.9134 -4.0189 0.7448 H 0 0 0 0 0 0 1.8828 -2.9971 2.7753 H 0 0 0 0 0 0 1.1678 -0.6220 2.7298 H 0 0 0 0 0 0 3.1767 -2.6654 -1.3210 H 0 0 0 0 0 0 0.5426 1.4289 -1.2284 H 0 0 0 0 0 0 -0.8536 0.0576 -2.2555 H 0 0 0 0 0 0 -3.0642 -1.0635 -2.2839 H 0 0 0 0 0 0 -4.0438 0.7569 1.4989 H 0 0 0 0 0 0 -1.8334 1.8853 1.5291 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M CHG 1 20 -1 M END > ZINC03881288 > 5 > CORINA 3.44 0027 09.01.2008 > 0.99 > -44.9217 > 0.000123633 > 1 $$$$ ZINC03881284 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.3719 -3.3467 0.9949 C 0 0 0 0 0 0 1.6971 -3.7729 0.8007 C 0 0 0 0 0 0 2.6772 -2.8465 0.3985 C 0 0 0 0 0 0 2.3494 -1.4920 0.1673 C 0 0 0 0 0 0 1.0020 -1.0680 0.3471 C 0 0 0 0 0 0 0.0315 -1.9999 0.7759 C 0 0 0 0 0 0 0.6363 0.2126 0.1768 N 0 0 0 0 0 0 -0.3168 0.8286 -1.1047 S 0 0 0 0 0 0 0.0664 0.0661 -2.3063 O 0 0 0 0 0 0 -0.1828 2.2934 -1.0830 O 0 0 0 0 0 0 -2.0005 0.4001 -0.7377 C 0 0 0 0 0 0 -2.8127 -0.1071 -1.7987 C 0 0 0 0 0 0 -4.0964 -0.3808 -1.3984 C 0 0 0 0 0 0 -4.3210 -0.0135 0.2950 S 0 0 0 0 0 0 -2.6563 0.5046 0.4634 C 0 0 0 0 0 0 -2.2052 0.9330 1.8004 C 0 0 0 0 0 0 -0.9833 1.1246 1.9771 O 0 0 0 0 0 0 3.3582 -0.6500 -0.1672 N 0 0 0 0 0 0 4.5046 -0.4489 0.7156 C 0 0 0 0 0 0 4.6372 1.0285 1.1206 C 0 0 0 0 0 0 4.7038 1.9367 -0.1160 C 0 0 0 0 0 0 3.4815 1.6822 -1.0096 C 0 0 0 0 0 0 3.3555 0.1901 -1.3637 C 0 0 0 0 0 0 -3.0353 1.0415 2.7260 O 0 5 0 0 0 0 -0.3853 -4.0430 1.3236 H 0 0 0 0 0 0 1.9658 -4.8040 0.9733 H 0 0 0 0 0 0 3.6952 -3.1784 0.2652 H 0 0 0 0 0 0 -0.9846 -1.6808 0.9563 H 0 0 0 0 0 0 0.1331 0.5775 1.0132 H 0 0 0 0 0 0 -2.4228 -0.2408 -2.7971 H 0 0 0 0 0 0 -4.9204 -0.7646 -1.9792 H 0 0 0 0 0 0 4.4040 -1.0616 1.6128 H 0 0 0 0 0 0 5.4079 -0.7830 0.2045 H 0 0 0 0 0 0 5.5207 1.1699 1.7429 H 0 0 0 0 0 0 3.7775 1.3102 1.7317 H 0 0 0 0 0 0 5.6178 1.7357 -0.6748 H 0 0 0 0 0 0 4.7360 2.9837 0.1854 H 0 0 0 0 0 0 3.5429 2.2779 -1.9201 H 0 0 0 0 0 0 2.5799 2.0121 -0.4917 H 0 0 0 0 0 0 4.1927 -0.1088 -1.9945 H 0 0 0 0 0 0 2.4601 0.0121 -1.9551 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 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 18 23 1 0 0 0 18 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 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 CHG 1 24 -1 M END > ZINC03881284 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -43.143 > 5.19623e-05 > 1 $$$$