ZINC03814488 3D Structure written by MMmdl. 15 15 0 0 1 0 999 V2000 1.9747 1.4372 0.0379 C 0 0 0 0 0 0 2.6803 0.2195 0.0132 C 0 0 0 0 0 0 1.9758 -0.9975 -0.0531 C 0 0 0 0 0 0 0.5673 -1.0030 -0.0949 C 0 0 0 0 0 0 -0.1568 0.2206 -0.0706 C 0 0 0 0 0 0 0.5661 1.4334 -0.0039 C 0 0 0 0 0 0 -1.6668 0.2570 -0.1138 C 0 0 0 0 0 0 -2.2533 1.3620 -0.0899 O 0 0 0 0 0 0 -0.0811 -2.2025 -0.1589 O 0 0 0 0 0 0 -2.2827 -0.8356 -0.1729 O 0 5 0 0 0 0 2.5064 2.3753 0.0887 H 0 0 0 0 0 0 3.7589 0.2165 0.0450 H 0 0 0 0 0 0 2.5108 -1.9347 -0.0723 H 0 0 0 0 0 0 0.0192 2.3655 0.0148 H 0 0 0 0 0 0 -1.0222 -1.9540 -0.1775 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 11 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 4 1 0 0 0 3 13 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 14 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 9 15 1 0 0 0 M CHG 1 10 -1 M END > ZINC03814488 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 11.9469 > 0.000107055 > 1 $$$$ ZINC03812982 3D Structure written by MMmdl. 20 20 0 0 1 0 999 V2000 -3.4888 -0.5713 0.1435 C 0 0 0 0 0 0 -2.0930 -1.0148 -0.2628 C 0 0 0 0 0 0 -1.9017 -1.6394 -1.3098 O 0 0 0 0 0 0 -1.1697 -0.6716 0.6520 O 0 0 0 0 0 0 0.1632 -0.6678 0.3181 C 0 0 0 0 0 0 0.8463 -1.9065 0.2882 C 0 0 0 0 0 0 2.2223 -1.9677 0.0042 C 0 0 0 0 0 0 2.9357 -0.7817 -0.2377 C 0 0 0 0 0 0 2.2689 0.4572 -0.1911 C 0 0 0 0 0 0 0.8836 0.5425 0.0888 C 0 0 0 0 0 0 0.2404 1.9146 0.1270 C 0 0 0 0 0 0 0.9797 2.9188 0.0052 O 0 0 0 0 0 0 -0.9975 2.0333 0.2701 O 0 5 0 0 0 0 -3.4781 0.5013 0.3426 H 0 0 0 0 0 0 -4.2002 -0.7712 -0.6564 H 0 0 0 0 0 0 -3.8045 -1.0928 1.0455 H 0 0 0 0 0 0 0.2990 -2.8170 0.4787 H 0 0 0 0 0 0 2.7270 -2.9211 -0.0257 H 0 0 0 0 0 0 3.9925 -0.8136 -0.4560 H 0 0 0 0 0 0 2.8217 1.3682 -0.3723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M CHG 1 13 -1 M END > ZINC03812982 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 16.016 > 0.000104469 > 1 $$$$ ZINC01845036 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -1.0893 2.6127 0.0011 C 0 0 0 0 0 0 -2.1176 1.6521 -0.0000 C 0 0 0 0 0 0 -1.8002 0.2771 -0.0011 C 0 0 0 0 0 0 -0.4486 -0.1218 -0.0009 C 0 0 0 0 0 0 0.5985 0.8300 0.0003 C 0 0 0 0 0 0 0.2581 2.2035 0.0013 C 0 0 0 0 0 0 1.8990 0.4369 0.0005 N 0 0 0 0 0 0 3.0552 1.3298 0.0016 C 0 0 0 0 0 0 4.2555 0.3966 0.0013 C 0 0 0 0 0 0 3.5591 -0.9229 0.0000 C 0 0 0 0 0 0 2.2806 -0.8387 -0.0004 N 0 0 0 0 0 0 4.3324 -2.0559 -0.0005 N 0 0 0 0 0 0 -2.8899 -0.7843 -0.0023 C 0 0 0 0 0 0 -4.1089 -0.2421 -0.0045 F 0 0 0 0 0 0 -2.7668 -1.5510 -1.0853 F 0 0 0 0 0 0 -2.7702 -1.5499 1.0820 F 0 0 0 0 0 0 -1.3330 3.6650 0.0019 H 0 0 0 0 0 0 -3.1496 1.9715 -0.0001 H 0 0 0 0 0 0 -0.2281 -1.1788 -0.0016 H 0 0 0 0 0 0 1.0248 2.9630 0.0022 H 0 0 0 0 0 0 3.0490 1.9653 -0.8849 H 0 0 0 0 0 0 3.0484 1.9640 0.8891 H 0 0 0 0 0 0 4.8684 0.5175 -0.8922 H 0 0 0 0 0 0 4.8677 0.5161 0.8954 H 0 0 0 0 0 0 5.3388 -2.0619 -0.0002 H 0 0 0 0 0 0 3.9153 -2.9736 -0.0014 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 M END > ZINC01845036 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -20.1103 > 0.000116056 > 1 $$$$ ZINC03786190 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.7250 0.4573 1.7496 C 0 0 0 0 0 0 -3.0886 0.6743 0.3635 C 0 0 1 0 0 0 -1.6381 0.1869 0.3132 C 0 0 0 0 0 0 -1.3200 -1.1701 0.5453 C 0 0 0 0 0 0 0.0192 -1.6054 0.5263 C 0 0 0 0 0 0 1.0576 -0.6854 0.2763 C 0 0 0 0 0 0 2.4016 -1.1113 0.2558 C 0 0 0 0 0 0 3.4466 -0.2000 0.0010 C 0 0 0 0 0 0 3.1258 1.1605 -0.2361 C 0 0 0 0 0 0 1.7849 1.5919 -0.2165 C 0 0 0 0 0 0 0.7474 0.6747 0.0398 C 0 0 0 0 0 0 -0.5955 1.1047 0.0600 C 0 0 0 0 0 0 4.7296 -0.7046 0.0006 O 0 0 0 0 0 0 5.7959 0.1836 -0.2969 C 0 0 0 0 0 0 -3.9137 -0.0048 -0.7478 C 0 0 0 0 0 0 -3.9704 0.5838 -1.8499 O 0 0 0 0 0 0 -4.5026 -1.0750 -0.4695 O 0 5 0 0 0 0 -3.7382 -0.5987 2.0198 H 0 0 0 0 0 0 -3.1787 0.9986 2.5199 H 0 0 0 0 0 0 -4.7577 0.8061 1.7540 H 0 0 0 0 0 0 -3.1067 1.7428 0.1493 H 0 0 0 0 0 0 -2.1182 -1.8787 0.7215 H 0 0 0 0 0 0 0.2369 -2.6485 0.6975 H 0 0 0 0 0 0 2.6381 -2.1493 0.4340 H 0 0 0 0 0 0 3.8881 1.8959 -0.4375 H 0 0 0 0 0 0 1.5517 2.6296 -0.4022 H 0 0 0 0 0 0 -0.8366 2.1404 -0.1265 H 0 0 0 0 0 0 5.8653 0.9833 0.4415 H 0 0 0 0 0 0 6.7370 -0.3656 -0.2776 H 0 0 0 0 0 0 5.6873 0.6170 -1.2921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 2 21 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 1 17 -1 M END > ZINC03786190 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_15_3_1_21 > 16.7747 > 8.50509e-05 > 1 $$$$ ZINC03814501 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.8311 0.6997 -1.7008 C 0 0 0 0 0 0 -3.3282 0.7720 -0.2459 C 0 0 2 0 0 0 -1.8119 0.5930 -0.1445 C 0 0 0 0 0 0 -1.0204 1.6057 0.4337 C 0 0 0 0 0 0 0.3773 1.4570 0.5142 C 0 0 0 0 0 0 1.0186 0.2989 0.0195 C 0 0 0 0 0 0 0.2181 -0.7161 -0.5599 C 0 0 0 0 0 0 -1.1801 -0.5692 -0.6385 C 0 0 0 0 0 0 0.7920 -1.8378 -1.0625 F 0 0 0 0 0 0 2.4870 0.1717 0.1185 C 0 0 0 0 0 0 3.0871 -1.0230 0.5767 C 0 0 0 0 0 0 4.4871 -1.1388 0.6800 C 0 0 0 0 0 0 5.3111 -0.0545 0.3261 C 0 0 0 0 0 0 4.7299 1.1429 -0.1305 C 0 0 0 0 0 0 3.3289 1.2522 -0.2313 C 0 0 0 0 0 0 -4.0310 -0.2657 0.6501 C 0 0 0 0 0 0 -4.2236 0.0574 1.8426 O 0 0 0 0 0 0 -4.3826 -1.3478 0.1271 O 0 5 0 0 0 0 -3.6068 -0.2659 -2.1541 H 0 0 0 0 0 0 -4.9129 0.8288 -1.7359 H 0 0 0 0 0 0 -3.3756 1.4768 -2.3120 H 0 0 0 0 0 0 -3.5934 1.7515 0.1519 H 0 0 0 0 0 0 -1.4909 2.4935 0.8307 H 0 0 0 0 0 0 0.9599 2.2388 0.9766 H 0 0 0 0 0 0 -1.7783 -1.3601 -1.0683 H 0 0 0 0 0 0 2.4632 -1.8609 0.8546 H 0 0 0 0 0 0 4.9242 -2.0618 1.0314 H 0 0 0 0 0 0 6.3848 -0.1420 0.4039 H 0 0 0 0 0 0 5.3563 1.9784 -0.4057 H 0 0 0 0 0 0 2.8942 2.1741 -0.5893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 2 22 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 1 18 -1 M END > ZINC03814501 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_16_3_1_22 > 22.9806 > 0.000108479 > 1 $$$$ ZINC03812986 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 0.4975 -1.7654 0.4904 C 0 0 0 0 0 0 1.8673 -2.0854 0.5351 C 0 0 0 0 0 0 2.8357 -1.0985 0.2761 C 0 0 0 0 0 0 2.4343 0.2267 -0.0360 C 0 0 0 0 0 0 1.0542 0.5226 -0.0841 C 0 0 0 0 0 0 0.0682 -0.4558 0.1792 C 0 0 0 0 0 0 -1.3659 -0.0976 0.1495 C 0 0 0 0 0 0 -1.7897 1.1349 0.7004 C 0 0 0 0 0 0 -3.1469 1.5103 0.6909 C 0 0 0 0 0 0 -4.1064 0.6528 0.1267 C 0 0 0 0 0 0 -3.7051 -0.5750 -0.4265 C 0 0 0 0 0 0 -2.3476 -0.9494 -0.4173 C 0 0 0 0 0 0 -2.0029 -2.1387 -0.9684 F 0 0 0 0 0 0 -5.4132 1.0077 0.1176 F 0 0 0 0 0 0 3.4354 1.3230 -0.3106 C 0 0 0 0 0 0 3.0225 2.4781 -0.5579 O 0 0 0 0 0 0 4.1558 -1.4399 0.3346 O 0 0 0 0 0 0 4.6558 1.0320 -0.2726 O 0 5 0 0 0 0 -0.2251 -2.5379 0.7038 H 0 0 0 0 0 0 2.1823 -3.0899 0.7730 H 0 0 0 0 0 0 0.7634 1.5332 -0.3326 H 0 0 0 0 0 0 -1.0622 1.8023 1.1409 H 0 0 0 0 0 0 -3.4508 2.4556 1.1155 H 0 0 0 0 0 0 -4.4389 -1.2341 -0.8634 H 0 0 0 0 0 0 4.6196 -0.6108 0.1233 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 17 25 1 0 0 0 M CHG 1 18 -1 M END > ZINC03812986 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 9.87216 > 8.79019e-05 > 1 $$$$ ZINC03814489 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.3002 -0.7253 0.0846 C 0 0 0 0 0 0 -5.4072 -1.6436 -0.4978 C 0 0 0 0 0 0 -4.0292 -1.3549 -0.5422 C 0 0 0 0 0 0 -3.5211 -0.1486 -0.0090 C 0 0 0 0 0 0 -4.4312 0.7634 0.5722 C 0 0 0 0 0 0 -5.8103 0.4799 0.6205 C 0 0 0 0 0 0 -2.0770 0.1507 -0.0577 C 0 0 0 0 0 0 -1.1190 -0.8508 0.2136 C 0 0 0 0 0 0 0.2609 -0.5700 0.1676 C 0 0 0 0 0 0 0.7193 0.7289 -0.1543 C 0 0 0 0 0 0 -0.2365 1.7329 -0.4256 C 0 0 0 0 0 0 -1.6149 1.4462 -0.3774 C 0 0 0 0 0 0 2.1741 1.0667 -0.2142 C 0 0 0 0 0 0 2.5789 2.2003 -0.4834 O 0 0 0 0 0 0 3.1603 -0.0623 0.0741 C 0 0 0 0 0 0 4.6434 0.3412 -0.0158 C 0 0 0 0 0 0 5.5472 -0.8489 0.2827 C 0 0 0 0 0 0 5.0065 -1.9464 0.5460 O 0 0 0 0 0 0 6.7759 -0.6362 0.2410 O 0 5 0 0 0 0 -7.3573 -0.9452 0.1206 H 0 0 0 0 0 0 -5.7765 -2.5701 -0.9125 H 0 0 0 0 0 0 -3.3555 -2.0650 -0.9997 H 0 0 0 0 0 0 -4.0670 1.6877 0.9963 H 0 0 0 0 0 0 -6.4900 1.1876 1.0719 H 0 0 0 0 0 0 -1.4395 -1.8495 0.4712 H 0 0 0 0 0 0 0.9563 -1.3687 0.3855 H 0 0 0 0 0 0 0.0899 2.7328 -0.6761 H 0 0 0 0 0 0 -2.3214 2.2320 -0.5996 H 0 0 0 0 0 0 2.9615 -0.4534 1.0717 H 0 0 0 0 0 0 2.9736 -0.8758 -0.6267 H 0 0 0 0 0 0 4.8847 0.7143 -1.0106 H 0 0 0 0 0 0 4.8738 1.1341 0.6950 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 1 19 -1 M END > ZINC03814489 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -11.3977 > 0.000169977 > 1 $$$$ ZINC03814495 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.2710 -0.5910 -1.5479 C 0 0 0 0 0 0 3.6869 -0.3419 -0.1444 C 0 0 2 0 0 0 2.1784 -0.5978 -0.0978 C 0 0 0 0 0 0 1.6647 -1.6443 0.6977 C 0 0 0 0 0 0 0.2794 -1.8992 0.7344 C 0 0 0 0 0 0 -0.6156 -1.1047 -0.0156 C 0 0 0 0 0 0 -0.0979 -0.0711 -0.8301 C 0 0 0 0 0 0 1.2867 0.1813 -0.8671 C 0 0 0 0 0 0 -2.0748 -1.3956 0.0412 C 0 0 0 0 0 0 -2.5018 -2.5515 0.0860 O 0 0 0 0 0 0 -3.0275 -0.2785 0.0346 C 0 0 0 0 0 0 -4.3109 -0.2601 -0.4502 C 0 0 0 0 0 0 -4.9644 0.9940 -0.2560 C 0 0 0 0 0 0 -4.1763 1.9091 0.3932 C 0 0 0 0 0 0 -2.6139 1.2441 0.7918 S 0 0 0 0 0 0 3.9966 1.0861 0.3493 C 0 0 0 0 0 0 4.2115 1.2284 1.5732 O 0 0 0 0 0 0 4.0459 2.0031 -0.5030 O 0 5 0 0 0 0 3.8126 0.0631 -2.2898 H 0 0 0 0 0 0 5.3425 -0.3914 -1.5564 H 0 0 0 0 0 0 4.1133 -1.6219 -1.8598 H 0 0 0 0 0 0 4.1793 -1.0209 0.5516 H 0 0 0 0 0 0 2.3375 -2.2478 1.2888 H 0 0 0 0 0 0 -0.0968 -2.7025 1.3512 H 0 0 0 0 0 0 -0.7566 0.5430 -1.4262 H 0 0 0 0 0 0 1.6760 0.9884 -1.4736 H 0 0 0 0 0 0 -4.7891 -1.0996 -0.9342 H 0 0 0 0 0 0 -5.9754 1.1748 -0.5915 H 0 0 0 0 0 0 -4.4085 2.9275 0.6706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 2 22 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 1 18 -1 M END > ZINC03814495 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_16_3_1_22 > 31.7086 > 0.000139164 > 1 $$$$ ZINC03814494 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -4.4441 0.6590 -1.3822 C 0 0 0 0 0 0 -3.5449 -0.4316 -0.7685 C 0 0 1 0 0 0 -2.1065 0.0500 -0.5643 C 0 0 0 0 0 0 -1.0447 -0.6063 -1.2219 C 0 0 0 0 0 0 0.2818 -0.1639 -1.0524 C 0 0 0 0 0 0 0.5680 0.9385 -0.2140 C 0 0 0 0 0 0 -0.4974 1.6079 0.4266 C 0 0 0 0 0 0 -1.8231 1.1631 0.2575 C 0 0 0 0 0 0 1.9606 1.4267 -0.0188 C 0 0 0 0 0 0 2.2277 2.6301 0.0031 O 0 0 0 0 0 0 3.0439 0.4478 0.1378 C 0 0 0 0 0 0 4.3704 0.5922 -0.1816 C 0 0 0 0 0 0 5.1525 -0.5570 0.1426 C 0 0 0 0 0 0 4.4143 -1.5560 0.7231 C 0 0 0 0 0 0 2.7394 -1.1004 0.8951 S 0 0 0 0 0 0 -4.1164 -0.9523 0.5653 C 0 0 0 0 0 0 -3.9301 -2.1613 0.8266 O 0 0 0 0 0 0 -4.7563 -0.1491 1.2827 O 0 5 0 0 0 0 -5.4603 0.2867 -1.5113 H 0 0 0 0 0 0 -4.5005 1.5373 -0.7392 H 0 0 0 0 0 0 -4.0696 0.9730 -2.3548 H 0 0 0 0 0 0 -3.5359 -1.2815 -1.4507 H 0 0 0 0 0 0 -1.2505 -1.4605 -1.8501 H 0 0 0 0 0 0 1.0783 -0.6828 -1.5647 H 0 0 0 0 0 0 -0.3014 2.4579 1.0641 H 0 0 0 0 0 0 -2.6331 1.6614 0.7732 H 0 0 0 0 0 0 4.7928 1.4784 -0.6332 H 0 0 0 0 0 0 6.2139 -0.6054 -0.0543 H 0 0 0 0 0 0 4.7419 -2.5254 1.0706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 2 22 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 1 18 -1 M END > ZINC03814494 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_16_3_1_22 > 32.0452 > 0.000108219 > 1 $$$$ ZINC03812962 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -5.9686 1.5362 0.4417 C 0 0 0 0 0 0 -4.6513 0.8143 0.2512 C 0 0 0 0 0 0 -4.6325 -0.5226 -0.1946 C 0 0 0 0 0 0 -3.4054 -1.1931 -0.3669 C 0 0 0 0 0 0 -2.1826 -0.5350 -0.1041 C 0 0 0 0 0 0 -2.2113 0.8016 0.3595 C 0 0 0 0 0 0 -3.4374 1.4730 0.5321 C 0 0 0 0 0 0 -0.8982 -1.2760 -0.2841 C 0 0 0 0 0 0 -0.8436 -2.4973 -0.1165 O 0 0 0 0 0 0 0.2850 -0.4969 -0.6949 C 0 0 0 0 0 0 0.3614 0.6131 -1.4923 C 0 0 0 0 0 0 1.7254 0.9905 -1.5882 C 0 0 0 0 0 0 2.4663 0.1038 -0.8579 C 0 0 0 0 0 0 1.5866 -0.8296 -0.3048 N 0 0 0 0 0 0 1.9688 -1.9407 0.5615 C 0 0 0 0 0 0 3.9608 0.0730 -0.6561 C 0 0 0 0 0 0 4.4178 0.7150 0.6591 C 0 0 0 0 0 0 4.5783 -0.0452 1.6407 O 0 0 0 0 0 0 4.6450 1.9453 0.6506 O 0 5 0 0 0 0 -6.3237 1.4042 1.4639 H 0 0 0 0 0 0 -5.8564 2.6039 0.2511 H 0 0 0 0 0 0 -6.7268 1.1503 -0.2401 H 0 0 0 0 0 0 -5.5565 -1.0420 -0.4032 H 0 0 0 0 0 0 -3.4000 -2.2202 -0.7043 H 0 0 0 0 0 0 -1.2897 1.3175 0.5945 H 0 0 0 0 0 0 -3.4366 2.4938 0.8865 H 0 0 0 0 0 0 -0.4793 1.1085 -1.9545 H 0 0 0 0 0 0 2.1355 1.8324 -2.1271 H 0 0 0 0 0 0 1.8135 -2.8849 0.0408 H 0 0 0 0 0 0 3.0128 -1.8825 0.8601 H 0 0 0 0 0 0 1.3694 -1.9246 1.4713 H 0 0 0 0 0 0 4.3423 -0.9453 -0.7089 H 0 0 0 0 0 0 4.4480 0.6119 -1.4678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 1 19 -1 M END > ZINC03812962 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 36.8541 > 0.000172937 > 1 $$$$ ZINC03812985 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.5029 0.5251 -0.8783 C 0 0 0 0 0 0 -3.3713 0.5823 0.1325 C 0 0 0 0 0 0 -3.6092 1.1950 1.3811 C 0 0 0 0 0 0 -2.5931 1.2508 2.3511 C 0 0 0 0 0 0 -1.3321 0.6941 2.0768 C 0 0 0 0 0 0 -1.0732 0.0889 0.8312 C 0 0 0 0 0 0 -2.0943 0.0287 -0.1516 C 0 0 0 0 0 0 -1.8036 -0.6373 -1.4931 C 0 0 0 0 0 0 0.1398 -0.4498 0.6112 N 0 0 0 0 0 0 1.3209 0.0818 0.2301 C 0 0 0 0 0 0 1.7266 1.3109 0.8004 C 0 0 0 0 0 0 2.9470 1.9103 0.4419 C 0 0 0 0 0 0 3.7828 1.2835 -0.4964 C 0 0 0 0 0 0 3.3911 0.0600 -1.0706 C 0 0 0 0 0 0 2.1678 -0.5642 -0.7269 C 0 0 0 0 0 0 1.8301 -1.8817 -1.4029 C 0 0 0 0 0 0 2.6262 -2.3502 -2.2494 O 0 0 0 0 0 0 0.7607 -2.4698 -1.1138 O 0 5 0 0 0 0 -4.2615 1.1322 -1.7510 H 0 0 0 0 0 0 -4.6717 -0.5024 -1.2018 H 0 0 0 0 0 0 -5.4359 0.8981 -0.4563 H 0 0 0 0 0 0 -4.5765 1.6192 1.6053 H 0 0 0 0 0 0 -2.7797 1.7108 3.3092 H 0 0 0 0 0 0 -0.5578 0.7188 2.8287 H 0 0 0 0 0 0 -1.7804 -1.7205 -1.3716 H 0 0 0 0 0 0 -2.5260 -0.3962 -2.2684 H 0 0 0 0 0 0 -0.8284 -0.3278 -1.8701 H 0 0 0 0 0 0 0.0776 -1.3241 0.0583 H 0 0 0 0 0 0 1.0965 1.8069 1.5207 H 0 0 0 0 0 0 3.2377 2.8488 0.8874 H 0 0 0 0 0 0 4.7221 1.7334 -0.7800 H 0 0 0 0 0 0 4.0367 -0.4194 -1.7925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 1 18 -1 M END > ZINC03812985 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 21.0847 > 6.40915e-05 > 1 $$$$ ZINC03812990 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.2155 0.8792 1.2881 C 0 0 0 0 0 0 3.0691 1.0018 0.3007 C 0 0 0 0 0 0 3.0977 2.0204 -0.6725 C 0 0 0 0 0 0 2.0436 2.1405 -1.5947 C 0 0 0 0 0 0 0.9546 1.2504 -1.5557 C 0 0 0 0 0 0 0.9121 0.2217 -0.5820 C 0 0 0 0 0 0 1.9784 0.0999 0.3473 C 0 0 0 0 0 0 1.9726 -1.1544 1.5469 Cl 0 0 0 0 0 0 -0.1221 -0.6410 -0.5492 N 0 0 0 0 0 0 -1.3287 -0.5950 0.0490 C 0 0 0 0 0 0 -1.4204 -0.0578 1.3535 C 0 0 0 0 0 0 -2.6569 0.0168 2.0190 C 0 0 0 0 0 0 -3.8204 -0.4485 1.3839 C 0 0 0 0 0 0 -3.7392 -0.9892 0.0869 C 0 0 0 0 0 0 -2.5069 -1.0766 -0.6036 C 0 0 0 0 0 0 -2.5098 -1.6798 -1.9976 C 0 0 0 0 0 0 -3.5946 -2.0767 -2.4835 O 0 0 0 0 0 0 -0.3176 1.4760 -2.7041 Cl 0 0 0 0 0 0 -1.4303 -1.7703 -2.6313 O 0 5 0 0 0 0 3.8468 0.9789 2.3094 H 0 0 0 0 0 0 4.6945 -0.0956 1.1896 H 0 0 0 0 0 0 4.9719 1.6464 1.1240 H 0 0 0 0 0 0 3.9252 2.7127 -0.7196 H 0 0 0 0 0 0 2.0609 2.9202 -2.3411 H 0 0 0 0 0 0 -0.3366 -1.0319 -1.4873 H 0 0 0 0 0 0 -0.5343 0.2986 1.8547 H 0 0 0 0 0 0 -2.7091 0.4284 3.0148 H 0 0 0 0 0 0 -4.7753 -0.3973 1.8847 H 0 0 0 0 0 0 -4.6350 -1.3495 -0.3984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 M CHG 1 19 -1 M END > ZINC03812990 > 6 > CORINA 3.44 0027 09.01.2008 > 0.98 > 42.5225 > 0.000167474 > 1 $$$$ ZINC03783571 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.9001 0.0432 -0.7126 C 0 0 0 0 0 0 2.9968 0.9362 -1.3177 C 0 0 0 0 0 0 1.6394 0.9214 -0.9455 C 0 0 0 0 0 0 1.1754 0.0170 0.0344 C 0 0 0 0 0 0 2.0864 -0.8737 0.6554 C 0 0 0 0 0 0 3.4449 -0.8551 0.2709 C 0 0 0 0 0 0 1.6470 -1.8213 1.7733 C 0 0 0 0 0 0 0.7803 -2.9499 1.2158 C 0 0 0 0 0 0 -0.4263 -2.6817 1.0110 O 0 0 0 0 0 0 -0.1271 -0.0202 0.3612 N 0 0 0 0 0 0 -1.1758 0.8013 0.1689 C 0 0 0 0 0 0 -2.2490 0.3975 -0.6642 C 0 0 0 0 0 0 -3.3569 1.2468 -0.8525 C 0 0 0 0 0 0 -3.4093 2.5020 -0.2197 C 0 0 0 0 0 0 -2.3451 2.9096 0.6052 C 0 0 0 0 0 0 -1.2321 2.0689 0.8040 C 0 0 0 0 0 0 0.0339 2.6309 1.8432 Cl 0 0 0 0 0 0 -2.2306 -1.1138 -1.5032 Cl 0 0 0 0 0 0 1.3240 -4.0622 1.0438 O 0 5 0 0 0 0 4.9405 0.0429 -1.0004 H 0 0 0 0 0 0 3.3394 1.6253 -2.0738 H 0 0 0 0 0 0 0.9510 1.5983 -1.4267 H 0 0 0 0 0 0 4.1387 -1.5406 0.7344 H 0 0 0 0 0 0 2.5095 -2.2509 2.2809 H 0 0 0 0 0 0 1.0788 -1.2699 2.5218 H 0 0 0 0 0 0 -0.3956 -1.0027 0.5770 H 0 0 0 0 0 0 -4.1659 0.9247 -1.4906 H 0 0 0 0 0 0 -4.2621 3.1480 -0.3663 H 0 0 0 0 0 0 -2.3779 3.8698 1.0972 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 M CHG 1 19 -1 M END > ZINC03783571 > 6 > CORINA 3.44 0027 09.01.2008 > 0.98 > -1.43982 > 0.000102497 > 1 $$$$ ZINC03814491 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.9987 2.2845 1.0186 C 0 0 0 0 0 0 -2.9727 1.3779 0.5574 C 0 0 0 0 0 0 -2.6038 0.0735 0.1622 C 0 0 0 0 0 0 -1.2498 -0.3181 0.2400 C 0 0 0 0 0 0 -0.2695 0.5875 0.6945 C 0 0 0 0 0 0 -0.6501 1.8877 1.0880 C 0 0 0 0 0 0 1.0090 0.1838 0.7690 N 0 0 0 0 0 0 2.1704 0.6133 0.2440 C 0 0 0 0 0 0 3.1278 -0.3165 -0.2464 C 0 0 0 0 0 0 4.3238 0.2062 -0.7792 C 0 0 0 0 0 0 4.5239 1.6000 -0.8141 C 0 0 0 0 0 0 3.5073 2.4242 -0.3108 C 0 0 0 0 0 0 2.3567 1.9555 0.2050 N 0 0 0 0 0 0 2.9251 -1.8150 -0.2336 C 0 0 0 0 0 0 3.8362 -2.5519 -0.6689 O 0 0 0 0 0 0 -3.6718 -0.8958 -0.3227 C 0 0 0 0 0 0 -4.5615 -0.2547 -1.0832 F 0 0 0 0 0 0 -3.1534 -1.8926 -1.0394 F 0 0 0 0 0 0 -4.3109 -1.4089 0.7285 F 0 0 0 0 0 0 1.8438 -2.2728 0.2089 O 0 5 0 0 0 0 -2.2803 3.2820 1.3202 H 0 0 0 0 0 0 -4.0090 1.6768 0.5056 H 0 0 0 0 0 0 -0.9585 -1.3183 -0.0529 H 0 0 0 0 0 0 0.0999 2.5802 1.4431 H 0 0 0 0 0 0 1.1076 -0.8486 0.6958 H 0 0 0 0 0 0 5.0853 -0.4566 -1.1642 H 0 0 0 0 0 0 5.4317 2.0172 -1.2193 H 0 0 0 0 0 0 3.6211 3.4980 -0.3223 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 M CHG 1 20 -1 M END > ZINC03814491 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -25.7392 > 0.000246944 > 1 $$$$ ZINC03814499 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.9949 0.1608 1.6403 C 0 0 0 0 0 0 4.3746 -0.6177 0.4630 C 0 0 1 0 0 0 2.8531 -0.4691 0.3923 C 0 0 0 0 0 0 2.0359 -1.6160 0.3612 C 0 0 0 0 0 0 0.6350 -1.4954 0.2999 C 0 0 0 0 0 0 0.0128 -0.2223 0.2791 C 0 0 0 0 0 0 0.8424 0.9269 0.3092 C 0 0 0 0 0 0 2.2441 0.8029 0.3629 C 0 0 0 0 0 0 -1.4157 -0.1308 0.1857 N 0 0 0 0 0 0 -2.2305 -1.2673 -0.3047 C 0 0 0 0 0 0 -3.6366 -0.7368 -0.2838 C 0 0 0 0 0 0 -4.8414 -1.3544 -0.6604 C 0 0 0 0 0 0 -6.0305 -0.6005 -0.5251 C 0 0 0 0 0 0 -5.9939 0.7268 -0.0260 C 0 0 0 0 0 0 -4.7658 1.3224 0.3456 C 0 0 0 0 0 0 -3.5991 0.5525 0.1999 C 0 0 0 0 0 0 -2.1994 0.9342 0.5119 C 0 0 0 0 0 0 -1.8876 2.0209 1.0010 O 0 0 0 0 0 0 4.9948 -0.2045 -0.8860 C 0 0 0 0 0 0 5.4314 0.9639 -0.9991 O 0 0 0 0 0 0 5.0516 -1.0846 -1.7734 O 0 5 0 0 0 0 4.5885 -0.1787 2.5913 H 0 0 0 0 0 0 6.0755 0.0196 1.6611 H 0 0 0 0 0 0 4.8125 1.2317 1.5542 H 0 0 0 0 0 0 4.6149 -1.6719 0.5999 H 0 0 0 0 0 0 2.4919 -2.5951 0.3644 H 0 0 0 0 0 0 0.0609 -2.4072 0.2674 H 0 0 0 0 0 0 0.4331 1.9244 0.2644 H 0 0 0 0 0 0 2.8640 1.6887 0.3554 H 0 0 0 0 0 0 -1.9346 -1.5537 -1.3146 H 0 0 0 0 0 0 -2.1554 -2.1290 0.3586 H 0 0 0 0 0 0 -4.8591 -2.3660 -1.0397 H 0 0 0 0 0 0 -6.9766 -1.0402 -0.8053 H 0 0 0 0 0 0 -6.9108 1.2897 0.0710 H 0 0 0 0 0 0 -4.7154 2.3325 0.7272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 1 21 -1 M END > ZINC03814499 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_19_3_1_25 > 46.3928 > 8.69982e-05 > 1 $$$$ ZINC03783275 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.3890 1.7230 -2.1046 C 0 0 0 0 0 0 4.7962 0.4220 -1.3932 C 0 0 0 0 0 0 4.1929 0.2711 0.0232 C 0 0 1 0 0 0 2.6620 0.2056 0.0068 C 0 0 0 0 0 0 1.9023 1.2390 0.5911 C 0 0 0 0 0 0 0.4947 1.1987 0.5638 C 0 0 0 0 0 0 -0.1907 0.1204 -0.0517 C 0 0 0 0 0 0 0.5830 -0.9139 -0.6348 C 0 0 0 0 0 0 1.9887 -0.8676 -0.6116 C 0 0 0 0 0 0 -1.6233 0.0299 -0.0695 N 0 0 0 0 0 0 -2.3099 -1.2550 -0.3429 C 0 0 0 0 0 0 -3.7693 -0.9162 -0.2252 C 0 0 0 0 0 0 -4.9016 -1.7373 -0.3610 C 0 0 0 0 0 0 -6.1694 -1.1315 -0.1986 C 0 0 0 0 0 0 -6.2789 0.2531 0.0892 C 0 0 0 0 0 0 -5.1209 1.0549 0.2200 C 0 0 0 0 0 0 -3.8737 0.4282 0.0553 C 0 0 0 0 0 0 -2.5212 1.0326 0.1407 C 0 0 0 0 0 0 -2.3297 2.2327 0.3434 O 0 0 0 0 0 0 4.7618 -0.9675 0.7501 C 0 0 0 0 0 0 5.0255 -1.9816 0.0626 O 0 0 0 0 0 0 4.9479 -0.8680 1.9831 O 0 5 0 0 0 0 3.3100 1.7671 -2.2544 H 0 0 0 0 0 0 4.6831 2.5951 -1.5208 H 0 0 0 0 0 0 4.8648 1.7949 -3.0821 H 0 0 0 0 0 0 5.8833 0.3799 -1.3163 H 0 0 0 0 0 0 4.5108 -0.4337 -2.0061 H 0 0 0 0 0 0 4.4983 1.1332 0.6162 H 0 0 0 0 0 0 2.4043 2.0640 1.0743 H 0 0 0 0 0 0 -0.0335 2.0062 1.0462 H 0 0 0 0 0 0 0.1283 -1.7676 -1.1108 H 0 0 0 0 0 0 2.5656 -1.6699 -1.0521 H 0 0 0 0 0 0 -2.0973 -1.6144 -1.3499 H 0 0 0 0 0 0 -2.0243 -2.0146 0.3859 H 0 0 0 0 0 0 -4.8076 -2.7911 -0.5807 H 0 0 0 0 0 0 -7.0634 -1.7301 -0.2947 H 0 0 0 0 0 0 -7.2546 0.7008 0.2105 H 0 0 0 0 0 0 -5.1821 2.1115 0.4395 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 20 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 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 18 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 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 1 22 -1 M END > ZINC03783275 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_20_4_2_28 > 53.9786 > 4.9291e-05 > 1 $$$$ ZINC03814498 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.1436 2.0379 0.1231 C 0 0 0 0 0 0 -3.5404 1.2176 -0.8768 C 0 0 0 0 0 0 -2.6411 0.3211 -0.3589 C 0 0 0 0 0 0 -2.5654 0.4241 1.3856 S 0 0 0 0 0 0 -3.7126 1.7373 1.3899 C 0 0 0 0 0 0 -1.8517 -0.6914 -1.0581 C 0 0 0 0 0 0 -2.3808 -1.3732 -1.9379 O 0 0 0 0 0 0 -0.4523 -0.8629 -0.6723 C 0 0 0 0 0 0 0.4935 0.0814 -0.1470 C 0 0 0 0 0 0 0.4439 1.4650 0.1665 C 0 0 0 0 0 0 1.5539 2.1444 0.6975 C 0 0 0 0 0 0 2.7556 1.4556 0.9237 C 0 0 0 0 0 0 2.8431 0.0880 0.6100 C 0 0 0 0 0 0 1.7295 -0.6002 0.0728 C 0 0 0 0 0 0 1.5497 -1.9267 -0.3385 N 0 0 0 0 0 0 0.2210 -2.0536 -0.8142 C 0 0 0 0 0 0 -0.2260 -3.2482 -1.3228 O 0 0 0 0 0 0 2.5365 -3.0007 -0.3034 C 0 0 0 0 0 0 3.6610 -2.7721 0.1237 O 0 0 0 0 0 0 2.2142 -4.2107 -0.7273 N 0 0 0 0 0 0 1.4351 3.8225 1.0714 Cl 0 0 0 0 0 0 -4.8664 2.8047 -0.1190 H 0 0 0 0 0 0 -3.7769 1.3117 -1.9274 H 0 0 0 0 0 0 -4.0059 2.1951 2.3252 H 0 0 0 0 0 0 -0.4655 2.0243 0.0054 H 0 0 0 0 0 0 3.6094 1.9778 1.3324 H 0 0 0 0 0 0 3.7754 -0.4322 0.7790 H 0 0 0 0 0 0 -1.0753 -3.0906 -1.7282 H 0 0 0 0 0 0 1.2638 -4.3209 -1.0704 H 0 0 0 0 0 0 2.8961 -4.9476 -0.7011 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC03814498 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 14.9559 > 0.000141254 > 1 $$$$ ZINC00001995 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.5857 4.0851 0.5887 C 0 0 0 0 0 0 -1.6438 2.9086 0.4330 C 0 0 0 0 0 0 -0.2516 3.1063 0.4792 C 0 0 0 0 0 0 0.6158 2.0063 0.3584 C 0 0 0 0 0 0 0.0999 0.7033 0.1699 C 0 0 0 0 0 0 -1.2950 0.4951 0.1134 C 0 0 0 0 0 0 -2.1616 1.6093 0.2604 C 0 0 0 0 0 0 -1.7676 -0.8531 -0.0602 N 0 0 0 0 0 0 -0.9188 -1.9000 0.2019 C 0 0 0 0 0 0 -1.3477 -3.0258 0.4495 O 0 0 0 0 0 0 0.4610 -1.6752 0.1564 N 0 0 0 0 0 0 0.9615 -0.5009 0.0851 C 0 0 0 0 0 0 2.4343 -0.3886 -0.0525 C 0 0 0 0 0 0 2.9980 0.3596 -1.1101 C 0 0 0 0 0 0 4.3976 0.4583 -1.2393 C 0 0 0 0 0 0 5.2383 -0.1964 -0.3180 C 0 0 0 0 0 0 4.6806 -0.9549 0.7298 C 0 0 0 0 0 0 3.2813 -1.0543 0.8607 C 0 0 0 0 0 0 -3.1982 -1.0875 -0.3971 C 0 0 0 0 0 0 -3.4268 -2.1567 -1.4886 C 0 0 0 0 0 0 -4.0432 -1.3495 0.8628 C 0 0 0 0 0 0 -2.9205 4.1648 1.6232 H 0 0 0 0 0 0 -2.0969 5.0201 0.3132 H 0 0 0 0 0 0 -3.4628 3.9654 -0.0481 H 0 0 0 0 0 0 0.1568 4.0964 0.6250 H 0 0 0 0 0 0 1.6804 2.1738 0.4285 H 0 0 0 0 0 0 -3.2337 1.4933 0.2700 H 0 0 0 0 0 0 2.3584 0.8558 -1.8264 H 0 0 0 0 0 0 4.8266 1.0316 -2.0485 H 0 0 0 0 0 0 6.3118 -0.1237 -0.4194 H 0 0 0 0 0 0 5.3252 -1.4653 1.4309 H 0 0 0 0 0 0 2.8559 -1.6444 1.6607 H 0 0 0 0 0 0 -3.5896 -0.1923 -0.8753 H 0 0 0 0 0 0 -3.2625 -3.1727 -1.1308 H 0 0 0 0 0 0 -4.4536 -2.1187 -1.8534 H 0 0 0 0 0 0 -2.7730 -1.9918 -2.3457 H 0 0 0 0 0 0 -3.9231 -0.5504 1.5947 H 0 0 0 0 0 0 -5.1034 -1.4124 0.6166 H 0 0 0 0 0 0 -3.7647 -2.2852 1.3482 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 12 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 19 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 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 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 > ZINC00001995 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 31.4195 > 9.1149e-05 > 1 $$$$ ZINC03814496 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.0001 3.6853 0.9126 C 0 0 0 0 0 0 -3.1367 2.3601 0.1805 C 0 0 0 0 0 0 -3.5654 2.3110 -0.9731 O 0 0 0 0 0 0 -2.7457 1.3197 0.9397 O 0 0 0 0 0 0 -2.6975 0.0535 0.4056 C 0 0 0 0 0 0 -3.9024 -0.6809 0.3160 C 0 0 0 0 0 0 -3.9089 -1.9963 -0.1815 C 0 0 0 0 0 0 -2.7022 -2.5972 -0.5778 C 0 0 0 0 0 0 -1.4952 -1.8808 -0.4787 C 0 0 0 0 0 0 -1.4699 -0.5512 0.0113 C 0 0 0 0 0 0 -0.1579 0.1689 0.1062 C 0 0 0 0 0 0 0.0424 1.1401 0.8453 O 0 0 0 0 0 0 0.7563 -0.3176 -0.7659 O 0 0 0 0 0 0 2.0661 0.0977 -0.7144 C 0 0 0 0 0 0 2.3807 1.3764 -1.2336 C 0 0 0 0 0 0 3.7067 1.8443 -1.2530 C 0 0 0 0 0 0 4.7398 1.0264 -0.7658 C 0 0 0 0 0 0 4.4403 -0.2556 -0.2676 C 0 0 0 0 0 0 3.1125 -0.7461 -0.2363 C 0 0 0 0 0 0 2.8739 -2.1412 0.3038 C 0 0 0 0 0 0 3.8676 -2.8262 0.6389 O 0 0 0 0 0 0 1.7100 -2.5878 0.4103 O 0 5 0 0 0 0 -3.6771 3.7153 1.7653 H 0 0 0 0 0 0 -1.9779 3.8052 1.2717 H 0 0 0 0 0 0 -3.2356 4.5134 0.2449 H 0 0 0 0 0 0 -4.8298 -0.2265 0.6304 H 0 0 0 0 0 0 -4.8348 -2.5475 -0.2481 H 0 0 0 0 0 0 -2.6895 -3.6136 -0.9441 H 0 0 0 0 0 0 -0.5730 -2.3772 -0.7556 H 0 0 0 0 0 0 1.5890 2.0040 -1.6137 H 0 0 0 0 0 0 3.9288 2.8260 -1.6425 H 0 0 0 0 0 0 5.7625 1.3723 -0.7755 H 0 0 0 0 0 0 5.2385 -0.8854 0.0992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 1 22 -1 M END > ZINC03814496 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 33.2282 > 5.4738e-05 > 1 $$$$ ZINC03814490 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.4389 2.0878 -0.2179 C 0 0 0 0 0 0 0.3925 0.8368 -0.1224 C 0 0 0 0 0 0 1.6641 0.7118 -0.6268 C 0 0 0 0 0 0 2.1635 -0.5507 -0.1861 C 0 0 0 0 0 0 3.3980 -1.2230 -0.3420 C 0 0 0 0 0 0 3.6201 -2.5027 0.2127 C 0 0 0 0 0 0 2.5929 -3.1295 0.9468 C 0 0 0 0 0 0 1.3545 -2.4825 1.1162 C 0 0 0 0 0 0 1.1399 -1.2001 0.5599 C 0 0 0 0 0 0 0.0298 -0.3534 0.5458 N 0 0 0 0 0 0 -1.2694 -0.5996 1.1363 C 0 0 0 0 0 0 -1.3441 -1.3991 2.0711 O 0 0 0 0 0 0 -2.5244 0.0422 0.6115 C 0 0 0 0 0 0 -2.8139 0.0304 -0.7720 C 0 0 0 0 0 0 -4.0113 0.5971 -1.2530 C 0 0 0 0 0 0 -4.9355 1.1611 -0.3529 C 0 0 0 0 0 0 -4.6644 1.1547 1.0287 C 0 0 0 0 0 0 -3.4665 0.5892 1.5102 C 0 0 0 0 0 0 -6.4039 1.8490 -0.9411 Cl 0 0 0 0 0 0 4.9231 -3.1859 0.0376 C 0 0 0 0 0 0 5.8164 -2.8122 -0.7207 O 0 0 0 0 0 0 2.4204 1.7227 -1.4484 C 0 0 0 0 0 0 3.2403 2.5986 -0.5046 C 0 0 0 0 0 0 2.7013 3.6509 -0.0970 O 0 0 0 0 0 0 4.3900 2.2021 -0.2182 O 0 5 0 0 0 0 -1.0818 2.0770 -1.0963 H 0 0 0 0 0 0 -1.0413 2.2549 0.6734 H 0 0 0 0 0 0 0.1988 2.9677 -0.3064 H 0 0 0 0 0 0 4.1895 -0.7109 -0.8752 H 0 0 0 0 0 0 2.7485 -4.1058 1.3837 H 0 0 0 0 0 0 0.5710 -2.9637 1.6813 H 0 0 0 0 0 0 -2.1083 -0.4044 -1.4667 H 0 0 0 0 0 0 -4.2220 0.5982 -2.3124 H 0 0 0 0 0 0 -5.3774 1.5809 1.7191 H 0 0 0 0 0 0 -3.2641 0.5762 2.5723 H 0 0 0 0 0 0 5.0351 -4.0875 0.6403 H 0 0 0 0 0 0 1.7542 2.3509 -2.0377 H 0 0 0 0 0 0 3.0969 1.2342 -2.1487 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 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 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 20 1 0 0 0 7 8 2 0 0 0 7 30 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 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 20 21 2 0 0 0 20 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 2 0 0 0 23 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC03814490 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 28.9868 > 7.51861e-05 > 1 $$$$ ZINC03801048 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.4543 2.1857 -0.0836 C 0 0 0 0 0 0 0.3450 0.9110 -0.1218 C 0 0 0 0 0 0 1.5987 0.7996 -0.6720 C 0 0 0 0 0 0 2.0776 -0.5068 -0.3505 C 0 0 0 0 0 0 3.2914 -1.1913 -0.5891 C 0 0 0 0 0 0 3.5012 -2.5188 -0.1657 C 0 0 0 0 0 0 2.4623 -3.1877 0.5242 C 0 0 0 0 0 0 1.2465 -2.5294 0.7827 C 0 0 0 0 0 0 1.0541 -1.1965 0.3557 C 0 0 0 0 0 0 -0.0327 -0.3250 0.4475 N 0 0 0 0 0 0 -1.3233 -0.5918 1.0479 C 0 0 0 0 0 0 -1.3966 -1.4706 1.9087 O 0 0 0 0 0 0 -2.5731 0.1255 0.6165 C 0 0 0 0 0 0 -2.8964 0.2458 -0.7542 C 0 0 0 0 0 0 -4.0895 0.8831 -1.1503 C 0 0 0 0 0 0 -4.9758 1.3862 -0.1788 C 0 0 0 0 0 0 -4.6714 1.2482 1.1890 C 0 0 0 0 0 0 -3.4778 0.6120 1.5856 C 0 0 0 0 0 0 -6.4389 2.1607 -0.6634 Cl 0 0 0 0 0 0 4.7214 -3.0857 -0.4606 O 0 0 0 0 0 0 5.0235 -4.3531 0.1005 C 0 0 0 0 0 0 2.3555 1.8561 -1.4340 C 0 0 0 0 0 0 3.2576 2.6107 -0.4613 C 0 0 0 0 0 0 2.7466 3.5684 0.1599 O 0 0 0 0 0 0 4.4426 2.2245 -0.3733 O 0 5 0 0 0 0 -1.1168 2.2707 -0.9431 H 0 0 0 0 0 0 -1.0315 2.2864 0.8339 H 0 0 0 0 0 0 0.2057 3.0533 -0.1078 H 0 0 0 0 0 0 4.0838 -0.6515 -1.0891 H 0 0 0 0 0 0 2.5754 -4.2039 0.8675 H 0 0 0 0 0 0 0.4632 -3.0451 1.3159 H 0 0 0 0 0 0 -2.2200 -0.1418 -1.5038 H 0 0 0 0 0 0 -4.3258 0.9851 -2.1993 H 0 0 0 0 0 0 -5.3555 1.6276 1.9336 H 0 0 0 0 0 0 -3.2499 0.4980 2.6364 H 0 0 0 0 0 0 6.0465 -4.6251 -0.1588 H 0 0 0 0 0 0 4.9526 -4.3342 1.1889 H 0 0 0 0 0 0 4.3656 -5.1286 -0.2933 H 0 0 0 0 0 0 1.6884 2.5624 -1.9256 H 0 0 0 0 0 0 2.9729 1.4106 -2.2132 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 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 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 20 1 0 0 0 7 8 2 0 0 0 7 30 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 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 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 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC03801048 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 19.6437 > 8.03937e-05 > 1 $$$$ ZINC00901016 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.2978 -1.4647 0.9443 C 0 0 0 0 0 0 0.8977 -0.5874 0.6114 C 0 0 0 0 0 0 2.1809 -1.0005 0.6938 C 0 0 0 0 0 0 3.0635 0.1143 0.3630 C 0 0 0 0 0 0 4.4670 0.1741 0.2926 C 0 0 0 0 0 0 5.0644 1.4091 -0.0400 C 0 0 0 0 0 0 4.2634 2.5466 -0.3010 C 0 0 0 0 0 0 2.8536 2.4677 -0.2400 C 0 0 0 0 0 0 2.2733 1.2304 0.0986 C 0 0 0 0 0 0 0.8733 0.8216 0.2077 C 0 0 0 0 0 0 -0.1764 1.6325 -0.0537 C 0 0 0 0 0 0 -1.5958 1.2775 -0.1605 C 0 0 0 0 0 0 -2.0158 0.2596 -1.0449 C 0 0 0 0 0 0 -3.3785 -0.0781 -1.1484 C 0 0 0 0 0 0 -4.3240 0.6151 -0.3700 C 0 0 0 0 0 0 -3.9229 1.6515 0.4941 C 0 0 0 0 0 0 -2.5572 1.9850 0.5922 C 0 0 0 0 0 0 -6.0821 0.1459 -0.4678 S 0 0 2 0 0 0 -6.8664 1.2899 0.1789 O 0 0 0 0 0 0 -5.9756 -1.2029 0.7996 C 0 0 0 0 0 0 6.4130 1.5173 -0.1062 F 0 0 0 0 0 0 2.7197 -2.3811 1.0358 C 0 0 0 0 0 0 3.1300 -3.1701 -0.2000 C 0 0 0 0 0 0 2.2182 -3.7219 -0.8534 O 0 0 0 0 0 0 4.3516 -3.2098 -0.4608 O 0 5 0 0 0 0 -0.6040 -2.0259 0.0614 H 0 0 0 0 0 0 -0.0541 -2.1817 1.7260 H 0 0 0 0 0 0 -1.1370 -0.8795 1.3136 H 0 0 0 0 0 0 5.0644 -0.7090 0.4739 H 0 0 0 0 0 0 4.7412 3.4793 -0.5581 H 0 0 0 0 0 0 2.2446 3.3318 -0.4545 H 0 0 0 0 0 0 0.0416 2.6484 -0.3437 H 0 0 0 0 0 0 -1.2833 -0.2766 -1.6336 H 0 0 0 0 0 0 -3.6879 -0.8709 -1.8133 H 0 0 0 0 0 0 -4.6607 2.1809 1.0800 H 0 0 0 0 0 0 -2.2461 2.7751 1.2598 H 0 0 0 0 0 0 -6.6206 -2.0332 0.5150 H 0 0 0 0 0 0 -4.9559 -1.5759 0.8972 H 0 0 0 0 0 0 -6.3006 -0.8265 1.7691 H 0 0 0 0 0 0 3.5579 -2.2953 1.7259 H 0 0 0 0 0 0 1.9654 -2.9758 1.5446 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 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 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 21 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 32 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 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 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 2 0 0 0 23 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC00901016 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 18_R_19_15_20 > 11.4952 > 3.86868e-05 > 1 $$$$ ZINC04617752 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.1453 -1.7897 0.2230 C 0 0 0 0 0 0 1.2349 -0.7318 0.2377 C 0 0 0 0 0 0 2.5339 -0.9994 0.4901 C 0 0 0 0 0 0 3.3219 0.2092 0.2665 C 0 0 0 0 0 0 4.7091 0.4226 0.3591 C 0 0 0 0 0 0 5.2044 1.7141 0.0771 C 0 0 0 0 0 0 4.3211 2.7558 -0.2944 C 0 0 0 0 0 0 2.9306 2.5239 -0.3937 C 0 0 0 0 0 0 2.4522 1.2305 -0.1086 C 0 0 0 0 0 0 1.0951 0.6842 -0.1096 C 0 0 0 0 0 0 -0.0126 1.4082 -0.3848 C 0 0 0 0 0 0 -1.4247 1.0258 -0.2592 C 0 0 0 0 0 0 -2.3052 1.2664 -1.3356 C 0 0 0 0 0 0 -3.6736 0.9477 -1.2218 C 0 0 0 0 0 0 -4.1598 0.3841 -0.0267 C 0 0 0 0 0 0 -3.2938 0.1482 1.0577 C 0 0 0 0 0 0 -1.9272 0.4715 0.9393 C 0 0 0 0 0 0 -5.9132 0.0700 0.1555 S 0 0 0 0 0 0 -6.5082 -0.0721 -1.1808 O 0 0 0 0 0 0 -6.1032 -0.9762 1.1696 O 0 0 0 0 0 0 -6.5567 1.6192 0.8619 C 0 0 0 0 0 0 6.5315 1.9698 0.1669 F 0 0 0 0 0 0 3.1735 -2.3299 0.8535 C 0 0 0 0 0 0 3.8481 -3.0108 -0.3298 C 0 0 0 0 0 0 5.0827 -2.8502 -0.4404 O 0 0 0 0 0 0 3.1214 -3.6839 -1.0915 O 0 5 0 0 0 0 -0.2926 -1.9106 1.2124 H 0 0 0 0 0 0 -0.6352 -1.5461 -0.4952 H 0 0 0 0 0 0 0.5578 -2.7509 -0.0876 H 0 0 0 0 0 0 5.3742 -0.3894 0.6193 H 0 0 0 0 0 0 4.7221 3.7345 -0.5078 H 0 0 0 0 0 0 2.2609 3.3184 -0.6826 H 0 0 0 0 0 0 0.1328 2.4490 -0.6282 H 0 0 0 0 0 0 -1.9290 1.6923 -2.2549 H 0 0 0 0 0 0 -4.3512 1.1294 -2.0434 H 0 0 0 0 0 0 -3.6811 -0.2780 1.9718 H 0 0 0 0 0 0 -1.2596 0.2938 1.7708 H 0 0 0 0 0 0 -6.3517 2.4317 0.1689 H 0 0 0 0 0 0 -7.6289 1.5062 1.0036 H 0 0 0 0 0 0 -6.0680 1.7971 1.8170 H 0 0 0 0 0 0 3.8924 -2.1870 1.6591 H 0 0 0 0 0 0 2.4190 -3.0154 1.2350 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 23 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 22 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 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 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 2 0 0 0 24 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC04617752 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > -7.23395 > 4.85345e-05 > 1 $$$$