ZINC03832325 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.3349 2.8788 0.1875 C 0 0 0 0 0 0 -1.8902 1.4637 0.1791 C 0 0 0 0 0 0 -3.2107 1.2236 0.2812 C 0 0 0 0 0 0 -3.8288 -0.1696 0.2785 C 0 0 0 0 0 0 -2.8113 -1.2070 0.1531 N 0 0 0 0 0 0 -1.4838 -0.9979 0.0491 C 0 0 0 0 0 0 -0.9599 0.3183 0.0553 C 0 0 0 0 0 0 0.4385 0.4965 -0.0559 C 0 0 0 0 0 0 1.3152 -0.6057 -0.1755 C 0 0 0 0 0 0 0.7680 -1.9063 -0.1734 C 0 0 0 0 0 0 -0.6203 -2.1028 -0.0642 C 0 0 0 0 0 0 2.7630 -0.4214 -0.2819 C 0 0 0 0 0 0 3.7673 -1.2854 0.0797 C 0 0 0 0 0 0 5.0715 -0.7716 -0.1823 C 0 0 0 0 0 0 5.0473 0.4774 -0.7445 C 0 0 0 0 0 0 3.4175 1.0506 -0.9650 S 0 0 0 0 0 0 -4.7970 -0.2844 -0.9075 C 0 0 0 0 0 0 -4.5881 -0.3821 1.5959 C 0 0 0 0 0 0 -0.7990 3.0839 -0.7396 H 0 0 0 0 0 0 -2.1308 3.6178 0.2829 H 0 0 0 0 0 0 -0.6511 3.0155 1.0256 H 0 0 0 0 0 0 -3.8996 2.0510 0.3718 H 0 0 0 0 0 0 -3.1361 -2.1622 0.1420 H 0 0 0 0 0 0 0.8510 1.4922 -0.0416 H 0 0 0 0 0 0 1.4134 -2.7664 -0.2661 H 0 0 0 0 0 0 -1.0155 -3.1074 -0.0696 H 0 0 0 0 0 0 3.6164 -2.2581 0.5246 H 0 0 0 0 0 0 5.9676 -1.3298 0.0484 H 0 0 0 0 0 0 5.8809 1.0965 -1.0438 H 0 0 0 0 0 0 -5.2766 -1.2632 -0.9410 H 0 0 0 0 0 0 -4.2770 -0.1408 -1.8558 H 0 0 0 0 0 0 -5.5874 0.4649 -0.8515 H 0 0 0 0 0 0 -5.0618 -1.3636 1.6325 H 0 0 0 0 0 0 -3.9175 -0.3088 2.4532 H 0 0 0 0 0 0 -5.3721 0.3642 1.7295 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 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 4 18 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 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 25 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 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC03832325 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -5.13478 > 0.000137729 > 1 $$$$ ZINC03832319 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.3851 2.8104 0.2366 C 0 0 0 0 0 0 -3.6886 1.3211 0.2078 C 0 0 0 0 0 0 -4.9466 0.8557 0.3190 C 0 0 0 0 0 0 -5.3161 -0.6228 0.2969 C 0 0 0 0 0 0 -4.1371 -1.4673 0.1412 N 0 0 0 0 0 0 -2.8670 -1.0313 0.0280 C 0 0 0 0 0 0 -2.5770 0.3550 0.0533 C 0 0 0 0 0 0 -1.2316 0.7730 -0.0684 C 0 0 0 0 0 0 -0.1800 -0.1599 -0.2172 C 0 0 0 0 0 0 -0.4956 -1.5352 -0.2338 C 0 0 0 0 0 0 -1.8280 -1.9692 -0.1144 C 0 0 0 0 0 0 1.2131 0.2722 -0.3348 C 0 0 0 0 0 0 2.3556 -0.4217 -0.0155 C 0 0 0 0 0 0 3.5309 0.3322 -0.2829 C 0 0 0 0 0 0 3.3070 1.5765 -0.7988 C 0 0 0 0 0 0 1.5972 1.8619 -0.9751 S 0 0 0 0 0 0 5.3866 -0.3782 0.0702 Br 0 0 0 0 0 0 -6.2665 -0.8831 -0.8804 C 0 0 0 0 0 0 -6.0092 -0.9846 1.6182 C 0 0 0 0 0 0 -2.9050 3.1203 -0.6920 H 0 0 0 0 0 0 -4.2951 3.3992 0.3537 H 0 0 0 0 0 0 -2.7243 3.0494 1.0703 H 0 0 0 0 0 0 -5.7664 1.5504 0.4320 H 0 0 0 0 0 0 -4.2936 -2.4640 0.1166 H 0 0 0 0 0 0 -0.9981 1.8248 -0.0396 H 0 0 0 0 0 0 0.2849 -2.2719 -0.3484 H 0 0 0 0 0 0 -2.0452 -3.0266 -0.1343 H 0 0 0 0 0 0 2.3945 -1.4192 0.3961 H 0 0 0 0 0 0 4.0286 2.3279 -1.0817 H 0 0 0 0 0 0 -6.5711 -1.9291 -0.9269 H 0 0 0 0 0 0 -5.7924 -0.6364 -1.8315 H 0 0 0 0 0 0 -7.1732 -0.2821 -0.8018 H 0 0 0 0 0 0 -6.3066 -2.0335 1.6416 H 0 0 0 0 0 0 -5.3495 -0.8112 2.4697 H 0 0 0 0 0 0 -6.9079 -0.3868 1.7742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03832319 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -11.1029 > 8.42161e-05 > 1 $$$$ ZINC03832318 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.5952 2.8793 0.1114 C 0 0 0 0 0 0 -3.3132 1.5399 0.1520 C 0 0 0 0 0 0 -4.6500 1.4604 0.2866 C 0 0 0 0 0 0 -5.4279 0.1506 0.3335 C 0 0 0 0 0 0 -4.5428 -1.0027 0.2163 N 0 0 0 0 0 0 -3.2029 -0.9549 0.0800 C 0 0 0 0 0 0 -2.5275 0.2897 0.0403 C 0 0 0 0 0 0 -1.1208 0.2983 -0.1037 C 0 0 0 0 0 0 -0.3833 -0.9027 -0.2113 C 0 0 0 0 0 0 -1.0797 -2.1290 -0.1634 C 0 0 0 0 0 0 -2.4786 -2.1567 -0.0210 C 0 0 0 0 0 0 1.0730 -0.8939 -0.3517 C 0 0 0 0 0 0 1.9766 -1.8649 0.0201 C 0 0 0 0 0 0 3.3300 -1.5237 -0.2803 C 0 0 0 0 0 0 3.4132 -0.2985 -0.8780 C 0 0 0 0 0 0 1.8766 0.4769 -1.0966 S 0 0 0 0 0 0 5.1424 0.5621 -1.4661 Br 0 0 0 0 0 0 -6.4294 0.1222 -0.8299 C 0 0 0 0 0 0 -6.1771 0.0617 1.6706 C 0 0 0 0 0 0 -2.0606 2.9977 -0.8315 H 0 0 0 0 0 0 -3.2965 3.7090 0.2028 H 0 0 0 0 0 0 -1.8812 2.9551 0.9319 H 0 0 0 0 0 0 -5.2345 2.3654 0.3687 H 0 0 0 0 0 0 -4.9791 -1.9125 0.2369 H 0 0 0 0 0 0 -0.5956 1.2393 -0.1241 H 0 0 0 0 0 0 -0.5446 -3.0627 -0.2459 H 0 0 0 0 0 0 -2.9901 -3.1071 0.0085 H 0 0 0 0 0 0 1.7190 -2.7986 0.4983 H 0 0 0 0 0 0 4.1683 -2.1661 -0.0554 H 0 0 0 0 0 0 -7.0218 -0.7933 -0.8277 H 0 0 0 0 0 0 -5.9179 0.1802 -1.7917 H 0 0 0 0 0 0 -7.1245 0.9610 -0.7786 H 0 0 0 0 0 0 -6.7624 -0.8555 1.7428 H 0 0 0 0 0 0 -5.4837 0.0762 2.5127 H 0 0 0 0 0 0 -6.8646 0.8986 1.7992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03832318 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -5.125 > 7.58983e-05 > 1 $$$$ ZINC03832314 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.8904 2.8807 0.1370 C 0 0 0 0 0 0 -2.5552 1.5138 0.1615 C 0 0 0 0 0 0 -3.8889 1.3806 0.2855 C 0 0 0 0 0 0 -4.6148 0.0408 0.3161 C 0 0 0 0 0 0 -3.6840 -1.0758 0.1964 N 0 0 0 0 0 0 -2.3461 -0.9741 0.0706 C 0 0 0 0 0 0 -1.7201 0.2965 0.0459 C 0 0 0 0 0 0 -0.3138 0.3617 -0.0874 C 0 0 0 0 0 0 0.4714 -0.8084 -0.1991 C 0 0 0 0 0 0 -0.1765 -2.0615 -0.1662 C 0 0 0 0 0 0 -1.5742 -2.1455 -0.0346 C 0 0 0 0 0 0 1.9272 -0.7411 -0.3284 C 0 0 0 0 0 0 2.8659 -1.6787 0.0351 C 0 0 0 0 0 0 4.2048 -1.2765 -0.2521 C 0 0 0 0 0 0 4.2572 -0.0399 -0.8331 C 0 0 0 0 0 0 2.6838 0.6676 -1.0468 S 0 0 0 0 0 0 5.6422 0.8366 -1.3450 Cl 0 0 0 0 0 0 -5.6060 -0.0174 -0.8550 C 0 0 0 0 0 0 -5.3695 -0.0885 1.6468 C 0 0 0 0 0 0 -1.3541 3.0278 -0.8008 H 0 0 0 0 0 0 -2.6245 3.6814 0.2298 H 0 0 0 0 0 0 -1.1858 2.9778 0.9634 H 0 0 0 0 0 0 -4.5092 2.2612 0.3704 H 0 0 0 0 0 0 -4.0842 -2.0021 0.2064 H 0 0 0 0 0 0 0.1741 1.3228 -0.0966 H 0 0 0 0 0 0 0.3958 -2.9726 -0.2521 H 0 0 0 0 0 0 -2.0480 -3.1155 -0.0166 H 0 0 0 0 0 0 2.6444 -2.6290 0.4982 H 0 0 0 0 0 0 5.0637 -1.8917 -0.0285 H 0 0 0 0 0 0 -6.1617 -0.9556 -0.8645 H 0 0 0 0 0 0 -5.0902 0.0686 -1.8125 H 0 0 0 0 0 0 -6.3340 0.7929 -0.8022 H 0 0 0 0 0 0 -5.9186 -1.0287 1.7073 H 0 0 0 0 0 0 -4.6832 -0.0538 2.4941 H 0 0 0 0 0 0 -6.0904 0.7195 1.7768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03832314 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -6.04662 > 5.44928e-05 > 1 $$$$ ZINC03832315 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.5931 2.2214 -1.4378 C 0 0 0 0 0 0 3.2600 1.0848 -0.7228 C 0 0 0 0 0 0 4.6714 1.0176 -0.5123 C 0 0 0 0 0 0 5.0694 -0.1150 0.1465 C 0 0 0 0 0 0 3.7190 -1.1403 0.5306 S 0 0 0 0 0 0 2.6075 -0.0121 -0.2061 C 0 0 0 0 0 0 1.1828 -0.3303 -0.1900 C 0 0 0 0 0 0 0.7279 -1.6013 -0.5966 C 0 0 0 0 0 0 -0.6456 -1.9047 -0.5903 C 0 0 0 0 0 0 -1.5811 -0.9378 -0.1764 C 0 0 0 0 0 0 -1.1456 0.3457 0.2376 C 0 0 0 0 0 0 0.2387 0.6320 0.2257 C 0 0 0 0 0 0 -2.1496 1.3441 0.6693 C 0 0 0 0 0 0 -3.4522 1.0050 0.6601 C 0 0 0 0 0 0 -3.9770 -0.3593 0.2282 C 0 0 0 0 0 0 -2.8931 -1.2463 -0.1789 N 0 0 0 0 0 0 -4.9330 -0.1744 -0.9588 C 0 0 0 0 0 0 -4.7234 -1.0030 1.4054 C 0 0 0 0 0 0 -1.6873 2.7234 1.1103 C 0 0 0 0 0 0 2.2095 2.9587 -0.7329 H 0 0 0 0 0 0 3.2867 2.7337 -2.1046 H 0 0 0 0 0 0 1.7574 1.8749 -2.0465 H 0 0 0 0 0 0 5.3411 1.7949 -0.8519 H 0 0 0 0 0 0 6.0688 -0.4124 0.4286 H 0 0 0 0 0 0 1.4364 -2.3483 -0.9224 H 0 0 0 0 0 0 -0.9732 -2.8834 -0.9071 H 0 0 0 0 0 0 0.5978 1.5969 0.5455 H 0 0 0 0 0 0 -4.1949 1.7246 0.9730 H 0 0 0 0 0 0 -3.1536 -2.1742 -0.4781 H 0 0 0 0 0 0 -5.3468 -1.1264 -1.2930 H 0 0 0 0 0 0 -4.4218 0.2783 -1.8096 H 0 0 0 0 0 0 -5.7714 0.4729 -0.6989 H 0 0 0 0 0 0 -5.1315 -1.9780 1.1372 H 0 0 0 0 0 0 -4.0608 -1.1480 2.2599 H 0 0 0 0 0 0 -5.5551 -0.3811 1.7387 H 0 0 0 0 0 0 -1.1581 3.2256 0.3001 H 0 0 0 0 0 0 -2.5304 3.3518 1.3984 H 0 0 0 0 0 0 -1.0208 2.6455 1.9697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 M END > ZINC03832315 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -6.93546 > 7.80796e-05 > 1 $$$$ ZINC03832324 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.0283 2.7481 1.2410 C 0 0 0 0 0 0 -2.4328 1.3842 0.7052 C 0 0 0 0 0 0 -3.7136 0.9708 0.7228 C 0 0 0 0 0 0 -4.1820 -0.3827 0.2016 C 0 0 0 0 0 0 -3.0718 -1.1663 -0.3277 N 0 0 0 0 0 0 -1.7796 -0.7839 -0.3522 C 0 0 0 0 0 0 -1.3959 0.4849 0.1500 C 0 0 0 0 0 0 -0.0309 0.8515 0.1064 C 0 0 0 0 0 0 0.9425 -0.0224 -0.4242 C 0 0 0 0 0 0 0.5407 -1.2796 -0.9216 C 0 0 0 0 0 0 -0.8133 -1.6587 -0.8842 C 0 0 0 0 0 0 2.3523 0.3859 -0.4644 C 0 0 0 0 0 0 2.7175 1.6726 -0.9802 C 0 0 0 0 0 0 4.0697 1.9168 -0.9567 C 0 0 0 0 0 0 4.9609 0.5724 -0.2945 S 0 0 0 0 0 0 3.4758 -0.2984 -0.0626 C 0 0 0 0 0 0 3.5082 -1.5819 0.5150 C 0 0 0 0 0 0 3.5344 -2.6381 0.9876 N 0 0 0 0 0 0 -5.2053 -0.1595 -0.9210 C 0 0 0 0 0 0 -4.8310 -1.1640 1.3529 C 0 0 0 0 0 0 -1.5665 3.3458 0.4547 H 0 0 0 0 0 0 -2.8912 3.2994 1.6153 H 0 0 0 0 0 0 -1.3201 2.6405 2.0630 H 0 0 0 0 0 0 -4.4795 1.6174 1.1260 H 0 0 0 0 0 0 -3.2933 -2.0839 -0.6848 H 0 0 0 0 0 0 0.2853 1.8090 0.4899 H 0 0 0 0 0 0 1.2677 -1.9612 -1.3386 H 0 0 0 0 0 0 -1.1033 -2.6257 -1.2674 H 0 0 0 0 0 0 1.9793 2.3678 -1.3548 H 0 0 0 0 0 0 4.5967 2.8006 -1.2882 H 0 0 0 0 0 0 -5.5810 -1.1043 -1.3152 H 0 0 0 0 0 0 -4.7638 0.3911 -1.7529 H 0 0 0 0 0 0 -6.0648 0.4125 -0.5697 H 0 0 0 0 0 0 -5.1967 -2.1367 1.0221 H 0 0 0 0 0 0 -4.1192 -1.3385 2.1610 H 0 0 0 0 0 0 -5.6785 -0.6228 1.7750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 3 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03832324 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 5.22277 > 7.59574e-05 > 1 $$$$ ZINC03832323 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.8847 2.8661 -0.0884 C 0 0 0 0 0 0 -2.4994 1.4833 0.0566 C 0 0 0 0 0 0 -3.8285 1.3122 0.1823 C 0 0 0 0 0 0 -4.5051 -0.0454 0.3313 C 0 0 0 0 0 0 -3.5330 -1.1326 0.3201 N 0 0 0 0 0 0 -2.1984 -0.9929 0.1955 C 0 0 0 0 0 0 -1.6189 0.2928 0.0608 C 0 0 0 0 0 0 -0.2146 0.3981 -0.0673 C 0 0 0 0 0 0 0.6144 -0.7468 -0.0599 C 0 0 0 0 0 0 0.0115 -2.0158 0.0697 C 0 0 0 0 0 0 -1.3835 -2.1398 0.1987 C 0 0 0 0 0 0 2.0668 -0.6383 -0.2004 C 0 0 0 0 0 0 2.9525 -1.5635 -0.6985 C 0 0 0 0 0 0 4.3070 -1.1160 -0.6709 C 0 0 0 0 0 0 4.4363 0.1438 -0.1480 C 0 0 0 0 0 0 2.8986 0.8117 0.3226 S 0 0 0 0 0 0 5.6287 0.9511 0.0542 C 0 0 0 0 0 0 6.7514 0.5525 -0.2518 O 0 0 0 0 0 0 -5.4825 -0.2474 -0.8353 C 0 0 0 0 0 0 -5.2670 -0.0805 1.6638 C 0 0 0 0 0 0 -1.3451 2.9470 -1.0324 H 0 0 0 0 0 0 -2.6485 3.6440 -0.0739 H 0 0 0 0 0 0 -1.1923 3.0639 0.7303 H 0 0 0 0 0 0 -4.4816 2.1729 0.1808 H 0 0 0 0 0 0 -3.8986 -2.0685 0.4141 H 0 0 0 0 0 0 0.2370 1.3700 -0.1817 H 0 0 0 0 0 0 0.6193 -2.9078 0.0810 H 0 0 0 0 0 0 -1.8215 -3.1213 0.3012 H 0 0 0 0 0 0 2.6818 -2.5357 -1.0841 H 0 0 0 0 0 0 5.1303 -1.7187 -1.0278 H 0 0 0 0 0 0 5.4547 1.9327 0.4956 H 0 0 0 0 0 0 -6.0033 -1.2027 -0.7620 H 0 0 0 0 0 0 -4.9613 -0.2302 -1.7936 H 0 0 0 0 0 0 -6.2403 0.5365 -0.8614 H 0 0 0 0 0 0 -5.7818 -1.0311 1.8070 H 0 0 0 0 0 0 -4.5903 0.0570 2.5084 H 0 0 0 0 0 0 -6.0181 0.7086 1.7150 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 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 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 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03832323 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -3.88007 > 6.17089e-05 > 1 $$$$ ZINC03832322 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.7481 2.8792 -0.1154 C 0 0 0 0 0 0 -2.3971 1.5136 0.0432 C 0 0 0 0 0 0 -3.7299 1.3771 0.1724 C 0 0 0 0 0 0 -4.4401 0.0385 0.3350 C 0 0 0 0 0 0 -3.4958 -1.0731 0.3309 N 0 0 0 0 0 0 -2.1583 -0.9680 0.2041 C 0 0 0 0 0 0 -1.5468 0.3014 0.0571 C 0 0 0 0 0 0 -0.1404 0.3702 -0.0733 C 0 0 0 0 0 0 0.6596 -0.7950 -0.0561 C 0 0 0 0 0 0 0.0251 -2.0473 0.0860 C 0 0 0 0 0 0 -1.3724 -2.1349 0.2173 C 0 0 0 0 0 0 2.1140 -0.7241 -0.1995 C 0 0 0 0 0 0 2.9742 -1.6786 -0.6964 C 0 0 0 0 0 0 4.3435 -1.2725 -0.6777 C 0 0 0 0 0 0 4.4804 -0.0149 -0.1598 C 0 0 0 0 0 0 2.9797 0.7128 0.3172 S 0 0 0 0 0 0 5.6980 0.6697 -0.0057 C 0 0 0 0 0 0 6.7017 1.2311 0.1200 N 0 0 0 0 0 0 -5.4255 -0.1490 -0.8273 C 0 0 0 0 0 0 -5.1991 0.0343 1.6696 C 0 0 0 0 0 0 -1.2080 2.9382 -1.0607 H 0 0 0 0 0 0 -2.4922 3.6761 -0.1070 H 0 0 0 0 0 0 -1.0498 3.0673 0.7006 H 0 0 0 0 0 0 -4.3611 2.2540 0.1641 H 0 0 0 0 0 0 -3.8849 -1.9983 0.4355 H 0 0 0 0 0 0 0.3345 1.3299 -0.1967 H 0 0 0 0 0 0 0.6095 -2.9545 0.1054 H 0 0 0 0 0 0 -1.8351 -3.1039 0.3295 H 0 0 0 0 0 0 2.6726 -2.6444 -1.0754 H 0 0 0 0 0 0 5.1506 -1.8972 -1.0333 H 0 0 0 0 0 0 -5.9701 -1.0901 -0.7443 H 0 0 0 0 0 0 -4.9067 -0.1533 -1.7870 H 0 0 0 0 0 0 -6.1633 0.6535 -0.8584 H 0 0 0 0 0 0 -5.7374 -0.9016 1.8226 H 0 0 0 0 0 0 -4.5169 0.1622 2.5113 H 0 0 0 0 0 0 -5.9298 0.8425 1.7157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 3 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03832322 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -2.08294 > 7.97587e-05 > 1 $$$$ ZINC03832321 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.3132 2.8931 0.2906 C 0 0 0 0 0 0 -2.7603 1.4411 0.2400 C 0 0 0 0 0 0 -4.0534 1.0957 0.3823 C 0 0 0 0 0 0 -4.5642 -0.3397 0.3413 C 0 0 0 0 0 0 -3.4777 -1.2894 0.1295 N 0 0 0 0 0 0 -2.1750 -0.9749 -0.0158 C 0 0 0 0 0 0 -1.7523 0.3772 0.0293 C 0 0 0 0 0 0 -0.3773 0.6677 -0.1279 C 0 0 0 0 0 0 0.5688 -0.3614 -0.3236 C 0 0 0 0 0 0 0.1281 -1.7010 -0.3676 C 0 0 0 0 0 0 -1.2367 -2.0056 -0.2142 C 0 0 0 0 0 0 1.9873 -0.0291 -0.4871 C 0 0 0 0 0 0 3.0225 -0.8775 0.0220 C 0 0 0 0 0 0 4.2847 -0.4012 -0.2218 C 0 0 0 0 0 0 4.2448 1.1108 -1.0869 S 0 0 0 0 0 0 2.5019 1.0837 -1.1064 C 0 0 0 0 0 0 5.5724 -0.9799 0.1419 C 0 0 0 0 0 0 6.6528 -0.4604 -0.1332 O 0 0 0 0 0 0 -5.5708 -0.4794 -0.8095 C 0 0 0 0 0 0 -5.2483 -0.6651 1.6767 C 0 0 0 0 0 0 -1.8349 3.1783 -0.6466 H 0 0 0 0 0 0 -3.1580 3.5634 0.4509 H 0 0 0 0 0 0 -1.6068 3.0467 1.1069 H 0 0 0 0 0 0 -4.7985 1.8627 0.5367 H 0 0 0 0 0 0 -3.7303 -2.2655 0.0874 H 0 0 0 0 0 0 -0.0323 1.6887 -0.0886 H 0 0 0 0 0 0 0.8303 -2.5043 -0.5323 H 0 0 0 0 0 0 -1.5579 -3.0357 -0.2535 H 0 0 0 0 0 0 2.8105 -1.7944 0.5522 H 0 0 0 0 0 0 1.9626 1.8881 -1.5851 H 0 0 0 0 0 0 5.5044 -1.9230 0.6843 H 0 0 0 0 0 0 -5.9763 -1.4899 -0.8678 H 0 0 0 0 0 0 -5.1044 -0.2567 -1.7702 H 0 0 0 0 0 0 -6.4124 0.2037 -0.6887 H 0 0 0 0 0 0 -5.6447 -1.6809 1.6878 H 0 0 0 0 0 0 -4.5492 -0.5762 2.5095 H 0 0 0 0 0 0 -6.0800 0.0122 1.8745 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 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03832321 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -2.90619 > 6.67823e-05 > 1 $$$$ ZINC03832312 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.3241 2.8831 0.2685 C 0 0 0 0 0 0 -2.7264 1.4177 0.2280 C 0 0 0 0 0 0 -4.0090 1.0342 0.3686 C 0 0 0 0 0 0 -4.4757 -0.4164 0.3375 C 0 0 0 0 0 0 -3.3602 -1.3339 0.1349 N 0 0 0 0 0 0 -2.0671 -0.9813 -0.0068 C 0 0 0 0 0 0 -1.6857 0.3833 0.0297 C 0 0 0 0 0 0 -0.3194 0.7141 -0.1238 C 0 0 0 0 0 0 0.6585 -0.2873 -0.3078 C 0 0 0 0 0 0 0.2585 -1.6400 -0.3429 C 0 0 0 0 0 0 -1.0971 -1.9845 -0.1929 C 0 0 0 0 0 0 2.0671 0.0865 -0.4681 C 0 0 0 0 0 0 3.1252 -0.7381 0.0368 C 0 0 0 0 0 0 4.3556 -0.1999 -0.2190 C 0 0 0 0 0 0 4.2955 1.3092 -1.0680 S 0 0 0 0 0 0 2.5503 1.2212 -1.0822 C 0 0 0 0 0 0 5.5830 -0.7747 0.1532 C 0 0 0 0 0 0 6.5918 -1.2503 0.4605 N 0 0 0 0 0 0 -5.4751 -0.5954 -0.8142 C 0 0 0 0 0 0 -5.1525 -0.7524 1.6739 C 0 0 0 0 0 0 -1.8511 3.1753 -0.6692 H 0 0 0 0 0 0 -3.1898 3.5283 0.4201 H 0 0 0 0 0 0 -1.6264 3.0648 1.0864 H 0 0 0 0 0 0 -4.7778 1.7793 0.5142 H 0 0 0 0 0 0 -3.5827 -2.3177 0.1022 H 0 0 0 0 0 0 -0.0070 1.7456 -0.0901 H 0 0 0 0 0 0 0.9843 -2.4242 -0.4973 H 0 0 0 0 0 0 -1.3867 -3.0242 -0.2249 H 0 0 0 0 0 0 2.9544 -1.6667 0.5622 H 0 0 0 0 0 0 1.9832 2.0102 -1.5546 H 0 0 0 0 0 0 -5.8494 -1.6184 -0.8656 H 0 0 0 0 0 0 -5.0136 -0.3659 -1.7757 H 0 0 0 0 0 0 -6.3375 0.0624 -0.7002 H 0 0 0 0 0 0 -5.5178 -1.7797 1.6920 H 0 0 0 0 0 0 -4.4583 -0.6361 2.5075 H 0 0 0 0 0 0 -6.0049 -0.0994 1.8650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 17 18 3 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03832312 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -3.05893 > 8.19269e-05 > 1 $$$$ ZINC03832316 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.6017 -2.6217 1.1210 C 0 0 0 0 0 0 2.9114 -1.3349 0.4155 C 0 0 0 0 0 0 4.2441 -0.8466 0.2344 C 0 0 0 0 0 0 4.2614 0.3529 -0.4201 C 0 0 0 0 0 0 2.6884 0.9407 -0.8424 S 0 0 0 0 0 0 1.9652 -0.4820 -0.1188 C 0 0 0 0 0 0 0.5121 -0.6121 -0.1606 C 0 0 0 0 0 0 -0.0870 -1.8066 -0.6092 C 0 0 0 0 0 0 -1.4872 -1.9346 -0.6448 C 0 0 0 0 0 0 -2.3051 -0.8666 -0.2306 C 0 0 0 0 0 0 -1.7239 0.3436 0.2236 C 0 0 0 0 0 0 -0.3148 0.4542 0.2524 C 0 0 0 0 0 0 -2.6070 1.4513 0.6530 C 0 0 0 0 0 0 -3.9410 1.2803 0.5992 C 0 0 0 0 0 0 -4.6201 0.0032 0.1186 C 0 0 0 0 0 0 -3.6446 -1.0088 -0.2711 N 0 0 0 0 0 0 -5.5000 0.3318 -1.0959 C 0 0 0 0 0 0 -5.4861 -0.5602 1.2544 C 0 0 0 0 0 0 -1.9889 2.7512 1.1419 C 0 0 0 0 0 0 5.4179 1.0836 -0.7414 C 0 0 0 0 0 0 6.3717 1.6832 -1.0046 N 0 0 0 0 0 0 2.4613 -3.4366 0.4110 H 0 0 0 0 0 0 3.4073 -2.9104 1.7965 H 0 0 0 0 0 0 1.6937 -2.5410 1.7194 H 0 0 0 0 0 0 5.1190 -1.3757 0.5847 H 0 0 0 0 0 0 0.5298 -2.6292 -0.9381 H 0 0 0 0 0 0 -1.9270 -2.8565 -0.9945 H 0 0 0 0 0 0 0.1511 1.3629 0.5996 H 0 0 0 0 0 0 -4.5963 2.0815 0.9093 H 0 0 0 0 0 0 -4.0122 -1.8862 -0.6079 H 0 0 0 0 0 0 -6.0202 -0.5523 -1.4660 H 0 0 0 0 0 0 -4.9038 0.7303 -1.9181 H 0 0 0 0 0 0 -6.2572 1.0772 -0.8502 H 0 0 0 0 0 0 -6.0057 -1.4693 0.9500 H 0 0 0 0 0 0 -4.8800 -0.8049 2.1278 H 0 0 0 0 0 0 -6.2430 0.1576 1.5727 H 0 0 0 0 0 0 -1.3775 3.2012 0.3592 H 0 0 0 0 0 0 -2.7548 3.4744 1.4232 H 0 0 0 0 0 0 -1.3632 2.5715 2.0164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 3 0 0 0 M END > ZINC03832316 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -2.04658 > 0.000155411 > 1 $$$$ ZINC03832313 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.9768 2.0921 -1.7001 C 0 0 0 0 0 0 2.6513 1.0319 -0.8813 C 0 0 0 0 0 0 4.0661 0.9918 -0.6711 C 0 0 0 0 0 0 4.4362 -0.0790 0.0930 C 0 0 0 0 0 0 3.1096 -1.0761 0.5872 S 0 0 0 0 0 0 2.0005 -0.0151 -0.2581 C 0 0 0 0 0 0 0.5760 -0.3291 -0.2108 C 0 0 0 0 0 0 0.1186 -1.6285 -0.5100 C 0 0 0 0 0 0 -1.2559 -1.9259 -0.4836 C 0 0 0 0 0 0 -2.1905 -0.9271 -0.1523 C 0 0 0 0 0 0 -1.7491 0.3791 0.1770 C 0 0 0 0 0 0 -0.3659 0.6650 0.1282 C 0 0 0 0 0 0 -2.7618 1.4671 0.5534 C 0 0 1 0 0 0 -4.1416 0.8645 0.8977 C 0 0 0 0 0 0 -4.5746 -0.2561 -0.0699 C 0 0 0 0 0 0 -3.5015 -1.2308 -0.1560 N 0 0 0 0 0 0 -5.8340 -0.9497 0.4725 C 0 0 0 0 0 0 -4.8756 0.3045 -1.4723 C 0 0 0 0 0 0 -2.2845 2.3871 1.6944 C 0 0 0 0 0 0 5.7544 -0.3893 0.4679 C 0 0 0 0 0 0 6.8408 -0.6425 0.7751 N 0 0 0 0 0 0 1.5910 2.8921 -1.0684 H 0 0 0 0 0 0 2.6652 2.5419 -2.4158 H 0 0 0 0 0 0 1.1406 1.6854 -2.2699 H 0 0 0 0 0 0 4.7442 1.7274 -1.0797 H 0 0 0 0 0 0 0.8234 -2.4023 -0.7749 H 0 0 0 0 0 0 -1.5857 -2.9246 -0.7279 H 0 0 0 0 0 0 -0.0077 1.6551 0.3585 H 0 0 0 0 0 0 -2.8820 2.0827 -0.3381 H 0 0 0 0 0 0 -4.0854 0.4418 1.9025 H 0 0 0 0 0 0 -4.8974 1.6495 0.9457 H 0 0 0 0 0 0 -3.7621 -2.1795 -0.3823 H 0 0 0 0 0 0 -6.6618 -0.2465 0.5701 H 0 0 0 0 0 0 -6.1651 -1.7537 -0.1858 H 0 0 0 0 0 0 -5.6577 -1.3846 1.4573 H 0 0 0 0 0 0 -3.9962 0.7584 -1.9293 H 0 0 0 0 0 0 -5.2154 -0.4810 -2.1481 H 0 0 0 0 0 0 -5.6565 1.0647 -1.4365 H 0 0 0 0 0 0 -2.0445 1.8117 2.5892 H 0 0 0 0 0 0 -1.4032 2.9645 1.4189 H 0 0 0 0 0 0 -3.0583 3.1068 1.9624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 3 0 0 0 M END > ZINC03832313 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_11_14_19_29 > -3.11107 > 6.53205e-05 > 1 $$$$ ZINC03832311 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.0950 2.8658 -0.1314 C 0 0 0 0 0 0 -2.7693 1.5136 0.0358 C 0 0 0 0 0 0 -4.1042 1.4032 0.1677 C 0 0 0 0 0 0 -4.8395 0.0792 0.3390 C 0 0 0 0 0 0 -3.9164 -1.0501 0.3399 N 0 0 0 0 0 0 -2.5773 -0.9711 0.2106 C 0 0 0 0 0 0 -1.9421 0.2856 0.0554 C 0 0 0 0 0 0 -0.5349 0.3271 -0.0774 C 0 0 0 0 0 0 0.2432 -0.8530 -0.0547 C 0 0 0 0 0 0 -0.4149 -2.0921 0.0958 C 0 0 0 0 0 0 -1.8136 -2.1524 0.2296 C 0 0 0 0 0 0 1.6988 -0.8109 -0.2003 C 0 0 0 0 0 0 2.5451 -1.7867 -0.6659 C 0 0 0 0 0 0 3.9162 -1.3920 -0.6549 C 0 0 0 0 0 0 4.1123 -0.1196 -0.1786 C 0 0 0 0 0 0 2.5932 0.6192 0.2694 S 0 0 0 0 0 0 5.3673 0.5561 -0.0461 N 0 3 0 0 0 0 6.3812 -0.0475 -0.3822 O 0 0 0 0 0 0 5.3684 1.7003 0.3943 O 0 5 0 0 0 0 -5.8301 -0.0962 -0.8207 C 0 0 0 0 0 0 -5.5962 0.0969 1.6748 C 0 0 0 0 0 0 -1.5553 2.9094 -1.0778 H 0 0 0 0 0 0 -2.8238 3.6767 -0.1264 H 0 0 0 0 0 0 -1.3919 3.0454 0.6824 H 0 0 0 0 0 0 -4.7188 2.2918 0.1554 H 0 0 0 0 0 0 -4.3229 -1.9671 0.4504 H 0 0 0 0 0 0 -0.0431 1.2774 -0.2065 H 0 0 0 0 0 0 0.1513 -3.0106 0.1198 H 0 0 0 0 0 0 -2.2945 -3.1119 0.3481 H 0 0 0 0 0 0 2.2348 -2.7603 -1.0169 H 0 0 0 0 0 0 4.7099 -2.0428 -0.9924 H 0 0 0 0 0 0 -6.3923 -1.0263 -0.7315 H 0 0 0 0 0 0 -5.3130 -0.1157 -1.7812 H 0 0 0 0 0 0 -6.5526 0.7200 -0.8552 H 0 0 0 0 0 0 -6.1520 -0.8277 1.8339 H 0 0 0 0 0 0 -4.9104 0.2167 2.5147 H 0 0 0 0 0 0 -6.3114 0.9192 1.7174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC03832311 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -0.834779 > 9.17291e-05 > 1 $$$$ ZINC03832317 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.6499 -2.6393 0.8396 C 0 0 0 0 0 0 2.8964 -1.2872 0.2534 C 0 0 0 0 0 0 1.9662 -0.3724 -0.2011 C 0 0 0 0 0 0 2.5765 0.8331 -0.6748 C 0 0 0 0 0 0 3.9373 0.7888 -0.5696 C 0 0 0 0 0 0 4.5353 -0.6912 0.0987 S 0 0 0 0 0 0 4.8131 1.8175 -0.9545 C 0 0 0 0 0 0 5.5321 2.6663 -1.2721 N 0 0 0 0 0 0 0.5091 -0.5197 -0.2391 C 0 0 0 0 0 0 -0.0757 -1.6857 -0.7731 C 0 0 0 0 0 0 -1.4749 -1.8242 -0.8126 C 0 0 0 0 0 0 -2.3022 -0.7972 -0.3189 C 0 0 0 0 0 0 -1.7320 0.3833 0.2207 C 0 0 0 0 0 0 -0.3238 0.5079 0.2531 C 0 0 0 0 0 0 -2.6257 1.4466 0.7332 C 0 0 0 0 0 0 -3.9579 1.2643 0.6728 C 0 0 0 0 0 0 -4.6252 0.0178 0.1036 C 0 0 0 0 0 0 -3.6405 -0.9501 -0.3663 N 0 0 0 0 0 0 -5.5181 0.4239 -1.0775 C 0 0 0 0 0 0 -5.4756 -0.6389 1.2003 C 0 0 0 0 0 0 -2.0204 2.7146 1.3134 C 0 0 0 0 0 0 2.5616 -3.3913 0.0557 H 0 0 0 0 0 0 3.4664 -2.9361 1.4984 H 0 0 0 0 0 0 1.7313 -2.6511 1.4271 H 0 0 0 0 0 0 2.0097 1.6630 -1.0718 H 0 0 0 0 0 0 0.5486 -2.4762 -1.1622 H 0 0 0 0 0 0 -1.9075 -2.7228 -1.2264 H 0 0 0 0 0 0 0.1329 1.3935 0.6663 H 0 0 0 0 0 0 -4.6208 2.0328 1.0436 H 0 0 0 0 0 0 -3.9993 -1.8068 -0.7608 H 0 0 0 0 0 0 -6.0302 -0.4370 -1.5084 H 0 0 0 0 0 0 -4.9331 0.8895 -1.8719 H 0 0 0 0 0 0 -6.2825 1.1394 -0.7723 H 0 0 0 0 0 0 -5.9865 -1.5295 0.8330 H 0 0 0 0 0 0 -4.8600 -0.9399 2.0492 H 0 0 0 0 0 0 -6.2388 0.0437 1.5759 H 0 0 0 0 0 0 -1.4183 3.2282 0.5636 H 0 0 0 0 0 0 -2.7936 3.4057 1.6500 H 0 0 0 0 0 0 -1.3889 2.4788 2.1704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 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 7 8 3 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03832317 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -3.11882 > 7.97772e-05 > 1 $$$$ ZINC03832326 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.5630 2.8475 -0.1062 C 0 0 0 0 0 0 -3.9525 1.3861 0.0474 C 0 0 0 0 0 0 -5.2384 1.0088 0.1721 C 0 0 0 0 0 0 -5.6935 -0.4373 0.3297 C 0 0 0 0 0 0 -4.5623 -1.3580 0.3271 N 0 0 0 0 0 0 -3.2661 -1.0109 0.2042 C 0 0 0 0 0 0 -2.8956 0.3489 0.0614 C 0 0 0 0 0 0 -1.5250 0.6730 -0.0649 C 0 0 0 0 0 0 -0.5262 -0.3272 -0.0478 C 0 0 0 0 0 0 -0.9225 -1.6745 0.0900 C 0 0 0 0 0 0 -2.2810 -2.0152 0.2172 C 0 0 0 0 0 0 0.8914 0.0075 -0.1868 C 0 0 0 0 0 0 1.9142 -0.7816 -0.6675 C 0 0 0 0 0 0 3.1727 -0.1153 -0.6408 C 0 0 0 0 0 0 3.0949 1.1540 -0.1441 C 0 0 0 0 0 0 1.4784 1.5903 0.3137 S 0 0 0 0 0 0 4.1600 2.0575 0.0081 C 0 0 0 0 0 0 5.0351 2.8040 0.1345 N 0 0 0 0 0 0 4.8800 -0.9892 -1.2798 Br 0 0 0 0 0 0 -6.6243 -0.7983 -0.8366 C 0 0 0 0 0 0 -6.4433 -0.5830 1.6615 C 0 0 0 0 0 0 -3.0407 3.0069 -1.0499 H 0 0 0 0 0 0 -4.4401 3.4951 -0.0983 H 0 0 0 0 0 0 -2.9131 3.1580 0.7123 H 0 0 0 0 0 0 -6.0190 1.7559 0.1637 H 0 0 0 0 0 0 -4.7773 -2.3390 0.4277 H 0 0 0 0 0 0 -1.2345 1.7040 -0.1850 H 0 0 0 0 0 0 -0.1846 -2.4621 0.1092 H 0 0 0 0 0 0 -2.5602 -3.0526 0.3260 H 0 0 0 0 0 0 1.8100 -1.7915 -1.0357 H 0 0 0 0 0 0 -6.9886 -1.8231 -0.7573 H 0 0 0 0 0 0 -6.1104 -0.7056 -1.7945 H 0 0 0 0 0 0 -7.4960 -0.1436 -0.8689 H 0 0 0 0 0 0 -6.8027 -1.6017 1.8107 H 0 0 0 0 0 0 -5.7989 -0.3350 2.5061 H 0 0 0 0 0 0 -7.3094 0.0783 1.7062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 3 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03832326 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -4.35453 > 7.90134e-05 > 1 $$$$ ZINC03832320 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.5552 -2.1053 0.5457 C 0 0 0 0 0 0 2.8484 -0.7073 0.0628 C 0 0 0 0 0 0 4.1005 -0.1446 -0.0001 C 0 0 0 0 0 0 4.1181 1.4885 -0.5740 S 0 0 0 0 0 0 2.3840 1.4450 -0.7602 C 0 0 0 0 0 0 1.8530 0.2261 -0.3946 C 0 0 0 0 0 0 0.4346 -0.1321 -0.4407 C 0 0 0 0 0 0 -0.0154 -1.1580 -1.2953 C 0 0 0 0 0 0 -1.3808 -1.4933 -1.3388 C 0 0 0 0 0 0 -2.3054 -0.8030 -0.5310 C 0 0 0 0 0 0 -1.8686 0.2352 0.3304 C 0 0 0 0 0 0 -0.4930 0.5601 0.3640 C 0 0 0 0 0 0 -2.8625 0.9458 1.1659 C 0 0 0 0 0 0 -4.1571 0.5861 1.0873 C 0 0 0 0 0 0 -4.6828 -0.5218 0.1820 C 0 0 0 0 0 0 -3.6092 -1.1400 -0.5879 N 0 0 0 0 0 0 -5.7074 0.0742 -0.7938 C 0 0 0 0 0 0 -5.3508 -1.5996 1.0476 C 0 0 0 0 0 0 -2.3991 2.0614 2.0886 C 0 0 0 0 0 0 1.6523 2.6413 -1.2757 C 0 0 0 0 0 0 5.3127 -0.7672 0.3528 C 0 0 0 0 0 0 6.3074 -1.2817 0.6438 N 0 0 0 0 0 0 2.6032 -2.8213 -0.2747 H 0 0 0 0 0 0 3.2602 -2.4322 1.3104 H 0 0 0 0 0 0 1.5623 -2.1796 0.9897 H 0 0 0 0 0 0 0.6872 -1.6870 -1.9223 H 0 0 0 0 0 0 -1.7128 -2.2816 -1.9979 H 0 0 0 0 0 0 -0.1296 1.3442 1.0099 H 0 0 0 0 0 0 -4.8924 1.0972 1.6919 H 0 0 0 0 0 0 -3.8728 -1.8829 -1.2179 H 0 0 0 0 0 0 -6.1239 -0.6876 -1.4535 H 0 0 0 0 0 0 -5.2527 0.8407 -1.4230 H 0 0 0 0 0 0 -6.5402 0.5381 -0.2640 H 0 0 0 0 0 0 -5.7573 -2.4082 0.4393 H 0 0 0 0 0 0 -4.6389 -2.0406 1.7468 H 0 0 0 0 0 0 -6.1726 -1.1875 1.6344 H 0 0 0 0 0 0 -1.9292 2.8607 1.5150 H 0 0 0 0 0 0 -3.2344 2.4936 2.6402 H 0 0 0 0 0 0 -1.6806 1.6817 2.8156 H 0 0 0 0 0 0 1.1786 3.1858 -0.4589 H 0 0 0 0 0 0 2.3272 3.3258 -1.7901 H 0 0 0 0 0 0 0.8743 2.3487 -1.9814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 3 0 0 0 M END > ZINC03832320 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 1.28512 > 0.000173606 > 1 $$$$ ZINC03814383 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.9095 -2.0914 0.9366 C 0 0 0 0 0 0 4.8681 -0.6420 0.4744 C 0 0 0 0 0 0 5.8314 -0.1527 -0.1120 O 0 0 0 0 0 0 3.5967 0.1716 0.7870 C 0 0 1 0 0 0 3.7274 1.7011 0.5623 C 0 0 0 0 0 0 2.3294 2.2006 0.1493 C 0 0 0 0 0 0 1.4257 0.9848 0.3664 C 0 0 2 0 0 0 2.3124 -0.2204 0.0072 C 0 0 2 0 0 0 1.5906 -1.4881 0.5108 C 0 0 0 0 0 0 0.1726 -1.6112 -0.0909 C 0 0 0 0 0 0 -0.7074 -0.3460 0.1308 C 0 0 1 0 0 0 0.0351 0.9540 -0.3007 C 0 0 1 0 0 0 -0.7988 2.1872 0.0811 C 0 0 0 0 0 0 -2.1862 2.1328 -0.5605 C 0 0 0 0 0 0 -2.9252 0.8543 -0.1958 C 0 0 0 0 0 0 -4.1744 0.9143 0.3134 C 0 0 0 0 0 0 -4.9564 -0.2925 0.6000 C 0 0 0 0 0 0 -6.0291 -0.2651 1.1971 O 0 0 0 0 0 0 -4.4104 -1.6213 0.0964 C 0 0 0 0 0 0 -2.8829 -1.6528 0.2324 C 0 0 0 0 0 0 -2.1582 -0.4592 -0.4573 C 0 0 2 0 0 0 -2.1401 -0.7106 -1.9835 C 0 0 0 0 0 0 2.6018 -0.3402 -1.5191 C 0 0 0 0 0 0 4.2453 -2.2447 1.7865 H 0 0 0 0 0 0 4.6020 -2.7499 0.1251 H 0 0 0 0 0 0 5.9229 -2.3591 1.2346 H 0 0 0 0 0 0 3.3979 0.0223 1.8487 H 0 0 0 0 0 0 4.0622 2.1871 1.4789 H 0 0 0 0 0 0 4.4515 1.9527 -0.2142 H 0 0 0 0 0 0 2.3254 2.5018 -0.8991 H 0 0 0 0 0 0 2.0113 3.0607 0.7395 H 0 0 0 0 0 0 1.2425 0.9492 1.4433 H 0 0 0 0 0 0 2.1656 -2.3819 0.2684 H 0 0 0 0 0 0 1.5125 -1.4638 1.5987 H 0 0 0 0 0 0 0.2549 -1.8339 -1.1531 H 0 0 0 0 0 0 -0.3026 -2.4843 0.3543 H 0 0 0 0 0 0 -0.8275 -0.2620 1.2128 H 0 0 0 0 0 0 0.1625 0.9671 -1.3817 H 0 0 0 0 0 0 -0.2935 3.0990 -0.2385 H 0 0 0 0 0 0 -0.8983 2.2528 1.1656 H 0 0 0 0 0 0 -2.0951 2.1883 -1.6456 H 0 0 0 0 0 0 -2.7643 3.0073 -0.2591 H 0 0 0 0 0 0 -4.6592 1.8630 0.4863 H 0 0 0 0 0 0 -4.8620 -2.4340 0.6654 H 0 0 0 0 0 0 -4.7095 -1.7503 -0.9433 H 0 0 0 0 0 0 -2.5176 -2.6035 -0.1559 H 0 0 0 0 0 0 -2.6476 -1.6617 1.2982 H 0 0 0 0 0 0 -1.7169 -1.6824 -2.2354 H 0 0 0 0 0 0 -3.1482 -0.6907 -2.3982 H 0 0 0 0 0 0 -1.5643 0.0412 -2.5215 H 0 0 0 0 0 0 3.1973 -1.2259 -1.7411 H 0 0 0 0 0 0 1.7002 -0.4216 -2.1224 H 0 0 0 0 0 0 3.1579 0.5150 -1.9034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 M END > ZINC03814383 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_2_8_5_27 > 7_S_8_12_6_32 > 8_S_4_7_9_23 > 11_S_21_12_10_37 > 12_S_11_7_13_38 > 21_R_15_11_20_22 > 36.2132 > 0.000124278 > 1 $$$$ ZINC03814380 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.4041 4.0998 0.2525 C 0 0 0 0 0 0 3.0008 2.7327 -0.0059 C 0 0 0 0 0 0 2.4285 1.5733 0.3689 C 0 0 0 0 0 0 2.9877 0.1672 0.1458 C 0 0 1 0 0 0 3.0096 -0.6355 1.4668 C 0 0 0 0 0 0 2.4607 -2.0286 1.1451 C 0 0 0 0 0 0 1.4792 -1.8212 -0.0158 C 0 0 2 0 0 0 2.1601 -0.7132 -0.8782 C 0 0 1 0 0 0 1.1595 0.0608 -1.7880 C 0 0 0 0 0 0 -0.2532 0.2767 -1.2262 C 0 0 0 0 0 0 -0.8637 -1.0595 -0.7479 C 0 0 1 0 0 0 -0.0084 -1.6084 0.4168 C 0 0 2 0 0 0 -0.2541 -0.7935 1.7114 C 0 0 0 0 0 0 -1.7349 -0.7606 2.1021 C 0 0 0 0 0 0 -2.6341 -0.3147 0.9625 C 0 0 0 0 0 0 -3.6389 0.5630 1.1648 C 0 0 0 0 0 0 -4.6340 0.8342 0.1205 C 0 0 0 0 0 0 -5.4180 1.7780 0.1714 O 0 0 0 0 0 0 -4.7037 -0.1482 -1.0459 C 0 0 0 0 0 0 -3.2883 -0.5017 -1.5190 C 0 0 0 0 0 0 -2.3759 -1.0181 -0.3739 C 0 0 1 0 0 0 3.1187 -1.4421 -1.8672 C 0 0 0 0 0 0 4.3436 0.2828 -0.2553 O 0 0 0 0 0 0 3.0892 4.7035 0.8480 H 0 0 0 0 0 0 2.2261 4.6148 -0.6918 H 0 0 0 0 0 0 1.4560 4.0290 0.7867 H 0 0 0 0 0 0 3.9433 2.7269 -0.5348 H 0 0 0 0 0 0 1.4859 1.6300 0.8850 H 0 0 0 0 0 0 2.3747 -0.1613 2.2143 H 0 0 0 0 0 0 3.9994 -0.7005 1.9209 H 0 0 0 0 0 0 2.0238 -2.5321 2.0069 H 0 0 0 0 0 0 3.2854 -2.6584 0.8096 H 0 0 0 0 0 0 1.4557 -2.7447 -0.5968 H 0 0 0 0 0 0 1.0217 -0.4934 -2.7173 H 0 0 0 0 0 0 1.5917 1.0104 -2.1055 H 0 0 0 0 0 0 -0.8336 0.7145 -2.0341 H 0 0 0 0 0 0 -0.2577 1.0223 -0.4343 H 0 0 0 0 0 0 -0.7766 -1.7626 -1.5783 H 0 0 0 0 0 0 -0.3853 -2.6087 0.6380 H 0 0 0 0 0 0 0.2934 -1.2217 2.5494 H 0 0 0 0 0 0 0.0987 0.2265 1.6103 H 0 0 0 0 0 0 -2.0497 -1.7612 2.4014 H 0 0 0 0 0 0 -1.8767 -0.1197 2.9734 H 0 0 0 0 0 0 -3.7944 1.0248 2.1279 H 0 0 0 0 0 0 -5.2828 0.2927 -1.8575 H 0 0 0 0 0 0 -5.2328 -1.0423 -0.7169 H 0 0 0 0 0 0 -2.8892 0.4030 -1.9707 H 0 0 0 0 0 0 -3.3337 -1.2402 -2.3198 H 0 0 0 0 0 0 -2.6773 -2.0509 -0.1899 H 0 0 0 0 0 0 2.5877 -2.1405 -2.5142 H 0 0 0 0 0 0 3.6292 -0.7318 -2.5190 H 0 0 0 0 0 0 3.8889 -2.0148 -1.3504 H 0 0 0 0 0 0 4.8089 0.7576 0.4149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 M END > ZINC03814380 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_23_8_3_5 > 7_S_8_12_6_33 > 8_R_4_7_9_22 > 11_S_21_12_10_38 > 12_S_7_11_13_39 > 21_S_15_11_20_49 > 40.0786 > 0.000101545 > 1 $$$$ ZINC03814370 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.3268 -3.7307 -1.7978 C 0 0 0 0 0 0 0.0511 -2.5265 -0.8477 C 0 0 1 0 0 0 -0.2727 -1.3339 -1.7970 C 0 0 0 0 0 0 -1.2300 -0.2636 -1.2524 C 0 0 0 0 0 0 -2.5279 -0.9094 -0.7182 C 0 0 1 0 0 0 -2.1731 -1.8281 0.4732 C 0 0 1 0 0 0 -1.1517 -2.9369 0.0573 C 0 0 2 0 0 0 -0.4872 -3.6688 1.2306 C 0 0 0 0 0 0 0.8170 -2.9110 1.4957 C 0 0 0 0 0 0 1.2684 -2.3132 0.1430 C 0 0 2 0 0 0 1.7000 -0.8565 0.3012 C 0 0 0 0 0 0 2.8516 -0.3177 -0.1322 C 0 0 0 0 0 0 3.2389 1.7731 0.2217 I 0 0 0 0 0 0 2.3969 -3.0725 -0.2644 O 0 0 0 0 0 0 -1.8289 -0.9903 1.7302 C 0 0 0 0 0 0 -2.9593 -0.0300 2.1123 C 0 0 0 0 0 0 -3.4129 0.8369 0.9509 C 0 0 0 0 0 0 -3.6528 2.1550 1.1124 C 0 0 0 0 0 0 -4.2898 2.9481 0.0542 C 0 0 0 0 0 0 -4.3246 4.1756 0.0661 O 0 0 0 0 0 0 -4.9752 2.1810 -1.0737 C 0 0 0 0 0 0 -4.0927 1.0105 -1.5239 C 0 0 0 0 0 0 -3.6766 0.0786 -0.3541 C 0 0 1 0 0 0 1.1519 -3.5171 -2.4787 H 0 0 0 0 0 0 0.5863 -4.6381 -1.2525 H 0 0 0 0 0 0 -0.5381 -3.9718 -2.4160 H 0 0 0 0 0 0 -0.7496 -1.7176 -2.6999 H 0 0 0 0 0 0 0.6475 -0.8731 -2.1578 H 0 0 0 0 0 0 -1.4315 0.4086 -2.0825 H 0 0 0 0 0 0 -0.7517 0.3535 -0.4951 H 0 0 0 0 0 0 -2.9172 -1.5439 -1.5166 H 0 0 0 0 0 0 -3.0855 -2.3669 0.7355 H 0 0 0 0 0 0 -1.7588 -3.6645 -0.4844 H 0 0 0 0 0 0 -1.1235 -3.7575 2.1107 H 0 0 0 0 0 0 -0.2441 -4.6876 0.9267 H 0 0 0 0 0 0 0.6312 -2.1190 2.2206 H 0 0 0 0 0 0 1.5603 -3.5619 1.9580 H 0 0 0 0 0 0 1.0173 -0.2025 0.8143 H 0 0 0 0 0 0 3.6191 -0.8623 -0.6631 H 0 0 0 0 0 0 2.9295 -3.2542 0.4940 H 0 0 0 0 0 0 -1.6465 -1.6346 2.5887 H 0 0 0 0 0 0 -0.9222 -0.4141 1.5868 H 0 0 0 0 0 0 -3.8207 -0.6061 2.4528 H 0 0 0 0 0 0 -2.6521 0.5914 2.9547 H 0 0 0 0 0 0 -3.4668 2.6472 2.0549 H 0 0 0 0 0 0 -5.1718 2.8580 -1.9054 H 0 0 0 0 0 0 -5.9383 1.8194 -0.7139 H 0 0 0 0 0 0 -3.2267 1.4574 -2.0059 H 0 0 0 0 0 0 -4.6004 0.4332 -2.2970 H 0 0 0 0 0 0 -4.5517 -0.5340 -0.1297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 23 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 M END > ZINC03814370 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_10_7_3_1 > 5_S_23_6_4_31 > 6_S_7_5_15_32 > 7_S_2_6_8_33 > 10_S_14_2_11_9 > 23_S_17_5_22_50 > 38.7401 > 9.9594e-05 > 1 $$$$ ZINC03834060 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.8381 -2.9941 0.3356 C 0 0 0 0 0 0 -4.2141 -1.6916 0.8558 C 0 0 0 0 0 0 -3.2894 -1.0059 -0.1737 C 0 0 2 0 0 0 -1.9593 -1.7798 -0.3480 C 0 0 0 0 0 0 -0.9219 -0.8344 0.2453 C 0 0 1 0 0 0 0.5861 -1.1546 0.1397 C 0 0 1 0 0 0 1.1397 -1.3892 -1.2795 C 0 0 0 0 0 0 2.6088 -1.8052 -1.2279 C 0 0 0 0 0 0 3.4576 -0.7882 -0.4835 C 0 0 0 0 0 0 4.6398 -0.3716 -0.9848 C 0 0 0 0 0 0 5.5602 0.4535 -0.1922 C 0 0 0 0 0 0 6.5423 1.0114 -0.6743 O 0 0 0 0 0 0 5.2842 0.5675 1.3047 C 0 0 0 0 0 0 3.7809 0.7489 1.5449 C 0 0 0 0 0 0 2.9270 -0.3719 0.8962 C 0 0 1 0 0 0 1.3919 -0.0824 0.9243 C 0 0 1 0 0 0 0.9539 1.3581 0.5303 C 0 0 0 0 0 0 -0.5736 1.5879 0.6664 C 0 0 0 0 0 0 -1.3891 0.5743 -0.1612 C 0 0 2 0 0 0 -2.8888 0.4471 0.2330 C 0 0 1 0 0 0 -3.8106 1.5639 -0.3169 C 0 0 0 0 0 0 -5.2160 1.5994 0.2967 C 0 0 0 0 0 0 -5.8867 2.7567 -0.1552 O 0 0 0 0 0 0 -1.2606 0.9135 -1.6735 C 0 0 0 0 0 0 -4.0793 -3.7356 0.0858 H 0 0 0 0 0 0 -5.4934 -3.4364 1.0863 H 0 0 0 0 0 0 -5.4353 -2.8145 -0.5589 H 0 0 0 0 0 0 -3.6590 -1.8922 1.7733 H 0 0 0 0 0 0 -5.0227 -1.0245 1.1462 H 0 0 0 0 0 0 -3.7959 -0.9737 -1.1399 H 0 0 0 0 0 0 -1.7639 -1.9652 -1.4041 H 0 0 0 0 0 0 -1.9482 -2.7463 0.1562 H 0 0 0 0 0 0 -1.0978 -0.9048 1.3222 H 0 0 0 0 0 0 0.7251 -2.1000 0.6672 H 0 0 0 0 0 0 0.5623 -2.1607 -1.7886 H 0 0 0 0 0 0 1.0798 -0.5005 -1.8958 H 0 0 0 0 0 0 2.7017 -2.7660 -0.7201 H 0 0 0 0 0 0 2.9889 -1.9516 -2.2399 H 0 0 0 0 0 0 4.9831 -0.7007 -1.9539 H 0 0 0 0 0 0 5.6470 -0.3343 1.7975 H 0 0 0 0 0 0 5.8438 1.4096 1.7123 H 0 0 0 0 0 0 3.5263 1.7212 1.1261 H 0 0 0 0 0 0 3.5732 0.8101 2.6134 H 0 0 0 0 0 0 3.0756 -1.2654 1.5053 H 0 0 0 0 0 0 1.1009 -0.1839 1.9714 H 0 0 0 0 0 0 1.2951 1.5886 -0.4783 H 0 0 0 0 0 0 1.4287 2.0904 1.1807 H 0 0 0 0 0 0 -0.8262 2.6071 0.3714 H 0 0 0 0 0 0 -0.8436 1.5085 1.7202 H 0 0 0 0 0 0 -2.9356 0.5108 1.3219 H 0 0 0 0 0 0 -3.3330 2.5263 -0.1283 H 0 0 0 0 0 0 -3.9102 1.4790 -1.3993 H 0 0 0 0 0 0 -5.7915 0.7241 -0.0047 H 0 0 0 0 0 0 -5.1654 1.6125 1.3864 H 0 0 0 0 0 0 -6.7574 2.7741 0.2141 H 0 0 0 0 0 0 -1.7121 0.1582 -2.3153 H 0 0 0 0 0 0 -1.7408 1.8622 -1.9091 H 0 0 0 0 0 0 -0.2378 1.0585 -2.0000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 M END > ZINC03834060 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_20_4_2_30 > 5_S_19_6_4_33 > 6_S_5_16_7_34 > 15_S_9_16_14_44 > 16_S_15_6_17_45 > 19_R_5_20_18_24 > 20_S_19_3_21_50 > 47.7898 > 7.75926e-05 > 1 $$$$ ZINC03831934 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.5170 -1.9593 -1.9656 C 0 0 0 0 0 0 3.4965 -0.8523 -2.1605 C 0 0 0 0 0 0 2.4446 -0.5195 -1.3814 C 0 0 0 0 0 0 2.0674 -1.1739 -0.1309 C 0 0 0 0 0 0 2.9983 -1.5963 0.7527 C 0 0 0 0 0 0 2.7018 -2.1535 1.9680 O 0 0 0 0 0 0 3.8404 -2.5087 2.7348 C 0 0 0 0 0 0 0.6170 -1.2907 0.1098 C 0 0 0 0 0 0 0.0698 -2.3866 0.8036 C 0 0 0 0 0 0 -1.3164 -2.5079 0.9407 C 0 0 0 0 0 0 -2.1649 -1.5133 0.4295 C 0 0 0 0 0 0 -1.6496 -0.3361 -0.1911 C 0 0 0 0 0 0 -0.2302 -0.2772 -0.4062 C 0 0 0 0 0 0 0.4841 0.8580 -1.1531 C 0 0 2 0 0 0 1.6338 0.4561 -1.9026 O 0 0 0 0 0 0 0.8338 2.0753 -0.2965 C 0 0 0 0 0 0 0.9313 2.0012 1.1129 C 0 0 0 0 0 0 1.2534 3.1473 1.8656 C 0 0 0 0 0 0 1.4857 4.3752 1.2175 C 0 0 0 0 0 0 1.3998 4.4554 -0.1853 C 0 0 0 0 0 0 1.0776 3.3089 -0.9373 C 0 0 0 0 0 0 -2.6693 0.7061 -0.5757 C 0 0 0 0 0 0 -3.9718 0.3591 -0.6117 C 0 0 0 0 0 0 -4.4971 -1.0115 -0.2307 C 0 0 0 0 0 0 -3.4913 -1.7246 0.5360 N 0 0 0 0 0 0 -4.8295 -1.8015 -1.5050 C 0 0 0 0 0 0 -5.7547 -0.8587 0.6371 C 0 0 0 0 0 0 -2.3258 2.1812 -0.7436 C 0 0 0 0 0 0 4.1485 -2.7601 -1.3259 H 0 0 0 0 0 0 4.7520 -2.4075 -2.9310 H 0 0 0 0 0 0 5.4393 -1.5580 -1.5456 H 0 0 0 0 0 0 3.6471 -0.2675 -3.0567 H 0 0 0 0 0 0 4.0595 -1.4662 0.5932 H 0 0 0 0 0 0 4.4586 -3.2394 2.2109 H 0 0 0 0 0 0 4.4487 -1.6335 2.9682 H 0 0 0 0 0 0 3.5209 -2.9545 3.6767 H 0 0 0 0 0 0 0.7022 -3.1746 1.1830 H 0 0 0 0 0 0 -1.7229 -3.3812 1.4284 H 0 0 0 0 0 0 -0.1774 1.1653 -1.9553 H 0 0 0 0 0 0 0.7619 1.0681 1.6300 H 0 0 0 0 0 0 1.3233 3.0819 2.9417 H 0 0 0 0 0 0 1.7336 5.2536 1.7958 H 0 0 0 0 0 0 1.5833 5.3952 -0.6854 H 0 0 0 0 0 0 1.0184 3.3729 -2.0142 H 0 0 0 0 0 0 -4.7221 1.1033 -0.8371 H 0 0 0 0 0 0 -3.7857 -2.5849 0.9737 H 0 0 0 0 0 0 -5.2108 -2.7961 -1.2717 H 0 0 0 0 0 0 -5.5859 -1.2918 -2.1028 H 0 0 0 0 0 0 -3.9470 -1.9278 -2.1339 H 0 0 0 0 0 0 -5.5409 -0.2968 1.5475 H 0 0 0 0 0 0 -6.5455 -0.3295 0.1041 H 0 0 0 0 0 0 -6.1559 -1.8277 0.9355 H 0 0 0 0 0 0 -3.2315 2.7844 -0.8097 H 0 0 0 0 0 0 -1.7794 2.5462 0.1253 H 0 0 0 0 0 0 -1.7737 2.4002 -1.6520 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 2 0 0 0 2 32 1 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC03831934 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 14_R_15_13_16_39 > 33.3309 > 8.61523e-05 > 1 $$$$ ZINC03831947 3D Structure written by MMmdl. 72 76 0 0 1 0 999 V2000 -2.0864 -1.4468 2.0452 C 0 0 0 0 0 0 -2.1827 -0.9252 0.5858 C 0 0 1 0 0 0 -1.2508 0.3026 0.4280 C 0 0 0 0 0 0 0.2431 -0.0067 0.6497 C 0 0 1 0 0 0 0.7005 -1.3086 -0.0216 C 0 0 0 0 0 0 1.9195 -1.8683 0.2091 C 0 0 0 0 0 0 2.9274 -1.2959 1.2047 C 0 0 0 0 0 0 3.6793 -2.4125 1.9476 C 0 0 0 0 0 0 4.2120 -3.4700 0.9812 C 0 0 0 0 0 0 5.2438 -4.0749 1.2599 O 0 0 0 0 0 0 3.4417 -3.7377 -0.2451 C 0 0 0 0 0 0 2.3583 -3.0083 -0.5939 C 0 0 0 0 0 0 1.6229 -3.3127 -1.8809 C 0 0 0 0 0 0 0.1229 -3.2564 -1.6180 C 0 0 0 0 0 0 -0.3132 -1.8980 -1.0186 C 0 0 1 0 0 0 -1.7546 -2.0172 -0.4410 C 0 0 2 0 0 0 -2.8150 -2.0144 -1.5623 C 0 0 0 0 0 0 -3.6872 -0.7837 -1.3282 C 0 0 0 0 0 0 -3.6613 -0.5853 0.1886 C 0 0 2 0 0 0 -4.1838 0.7969 0.6517 C 0 0 0 0 0 0 -5.6567 1.0853 0.3023 C 0 0 0 0 0 0 -6.0989 2.4826 0.7493 C 0 0 0 0 0 0 -7.4469 2.6692 0.3780 O 0 0 0 0 0 0 -4.5351 -1.5592 0.7300 O 0 0 0 0 0 0 1.0818 1.2076 0.2629 C 0 0 0 0 0 0 1.4833 1.4186 -1.0725 C 0 0 0 0 0 0 2.2565 2.5441 -1.4155 C 0 0 0 0 0 0 2.6448 3.4881 -0.4352 C 0 0 0 0 0 0 2.2303 3.2701 0.9004 C 0 0 0 0 0 0 1.4562 2.1457 1.2455 C 0 0 0 0 0 0 3.3931 4.5733 -0.7666 N 0 0 0 0 0 0 4.0816 5.3942 0.2267 C 0 0 0 0 0 0 3.5856 5.0119 -2.1469 C 0 0 0 0 0 0 -1.0759 -1.7532 2.3095 H 0 0 0 0 0 0 -2.4040 -0.6870 2.7587 H 0 0 0 0 0 0 -2.7100 -2.3255 2.2112 H 0 0 0 0 0 0 -1.3757 0.7210 -0.5712 H 0 0 0 0 0 0 -1.5376 1.0936 1.1209 H 0 0 0 0 0 0 0.3707 -0.1536 1.7213 H 0 0 0 0 0 0 3.6316 -0.6686 0.6560 H 0 0 0 0 0 0 2.4607 -0.6540 1.9477 H 0 0 0 0 0 0 4.5073 -1.9988 2.5232 H 0 0 0 0 0 0 3.0131 -2.9080 2.6536 H 0 0 0 0 0 0 3.7798 -4.5554 -0.8633 H 0 0 0 0 0 0 1.9078 -2.5788 -2.6360 H 0 0 0 0 0 0 1.8998 -4.2951 -2.2662 H 0 0 0 0 0 0 -0.1283 -4.0654 -0.9301 H 0 0 0 0 0 0 -0.4263 -3.4602 -2.5377 H 0 0 0 0 0 0 -0.3304 -1.1721 -1.8327 H 0 0 0 0 0 0 -1.8374 -2.9788 0.0683 H 0 0 0 0 0 0 -2.3927 -2.0169 -2.5671 H 0 0 0 0 0 0 -3.4283 -2.9127 -1.4754 H 0 0 0 0 0 0 -4.6902 -0.9084 -1.7376 H 0 0 0 0 0 0 -3.2420 0.0775 -1.8277 H 0 0 0 0 0 0 -4.0509 0.8858 1.7307 H 0 0 0 0 0 0 -3.5787 1.5860 0.2053 H 0 0 0 0 0 0 -5.8069 0.9933 -0.7737 H 0 0 0 0 0 0 -6.3072 0.3475 0.7729 H 0 0 0 0 0 0 -6.0001 2.5919 1.8306 H 0 0 0 0 0 0 -5.4838 3.2531 0.2816 H 0 0 0 0 0 0 -7.7321 3.5247 0.6649 H 0 0 0 0 0 0 -5.4087 -1.3844 0.4160 H 0 0 0 0 0 0 1.2055 0.7165 -1.8442 H 0 0 0 0 0 0 2.5538 2.6602 -2.4460 H 0 0 0 0 0 0 2.4899 3.9670 1.6820 H 0 0 0 0 0 0 1.1521 2.0093 2.2727 H 0 0 0 0 0 0 4.5659 4.7686 0.9779 H 0 0 0 0 0 0 4.8602 6.0129 -0.2211 H 0 0 0 0 0 0 3.3754 6.0548 0.7312 H 0 0 0 0 0 0 2.6462 4.9745 -2.7001 H 0 0 0 0 0 0 3.9472 6.0393 -2.2038 H 0 0 0 0 0 0 4.3095 4.3718 -2.6527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 16 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 39 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 22 60 1 0 0 0 23 61 1 0 0 0 24 62 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 63 1 0 0 0 27 28 1 0 0 0 27 64 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 65 1 0 0 0 30 66 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 67 1 0 0 0 32 68 1 0 0 0 32 69 1 0 0 0 33 70 1 0 0 0 33 71 1 0 0 0 33 72 1 0 0 0 M END > ZINC03831947 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_19_16_3_1 > 4_R_5_25_3_39 > 15_S_5_16_14_49 > 16_S_2_15_17_50 > 19_S_24_2_20_18 > 35.463 > 6.06265e-05 > 1 $$$$