ZINC03834069 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.3573 2.8250 0.4782 C 0 0 0 0 0 0 -0.5717 1.6230 0.4974 C 0 0 0 0 0 0 -1.7603 1.6626 -0.2563 C 0 0 0 0 0 0 -2.6508 0.5638 -0.3055 C 0 0 0 0 0 0 -2.3542 -0.5949 0.4681 C 0 0 0 0 0 0 -1.1478 -0.6311 1.2066 C 0 0 0 0 0 0 -0.2553 0.4583 1.2312 C 0 0 0 0 0 0 1.0244 0.3468 2.0546 C 0 0 0 0 0 0 2.3006 0.2793 1.2305 C 0 0 0 0 0 0 2.3799 -0.5468 0.0883 C 0 0 0 0 0 0 3.5711 -0.6052 -0.6634 C 0 0 0 0 0 0 4.6989 0.1558 -0.2854 C 0 0 0 0 0 0 4.6145 0.9785 0.8588 C 0 0 0 0 0 0 3.4258 1.0403 1.6131 C 0 0 0 0 0 0 5.9717 0.0917 -1.0878 C 0 0 0 0 0 0 6.9476 0.7859 -0.7224 O 0 0 0 0 0 0 -3.2776 -1.8238 0.5046 C 0 0 0 0 0 0 -4.6668 -1.5113 -0.0877 C 0 0 0 0 0 0 -4.5897 -0.6978 -1.3780 C 0 0 0 0 0 0 -3.9100 0.6727 -1.1818 C 0 0 0 0 0 0 -4.8960 1.6541 -0.5162 C 0 0 0 0 0 0 -3.5630 1.2028 -2.5912 C 0 0 0 0 0 0 -2.6148 -2.9667 -0.2912 C 0 0 0 0 0 0 -3.5084 -2.3033 1.9552 C 0 0 0 0 0 0 6.0135 -0.6537 -2.0927 O 0 5 0 0 0 0 1.2816 2.5777 -0.0460 H 0 0 0 0 0 0 -0.0965 3.6733 -0.0335 H 0 0 0 0 0 0 0.6082 3.1425 1.4896 H 0 0 0 0 0 0 -1.9813 2.5586 -0.8139 H 0 0 0 0 0 0 -0.8843 -1.5183 1.7602 H 0 0 0 0 0 0 1.0706 1.1892 2.7445 H 0 0 0 0 0 0 0.9876 -0.5453 2.6799 H 0 0 0 0 0 0 1.5283 -1.1335 -0.2226 H 0 0 0 0 0 0 3.6353 -1.2332 -1.5406 H 0 0 0 0 0 0 5.4786 1.5601 1.1472 H 0 0 0 0 0 0 3.3895 1.6766 2.4840 H 0 0 0 0 0 0 -5.2539 -0.9455 0.6357 H 0 0 0 0 0 0 -5.2239 -2.4329 -0.2587 H 0 0 0 0 0 0 -5.5860 -0.5723 -1.8029 H 0 0 0 0 0 0 -4.0320 -1.2794 -2.1123 H 0 0 0 0 0 0 -4.4671 2.6531 -0.4345 H 0 0 0 0 0 0 -5.8210 1.7431 -1.0859 H 0 0 0 0 0 0 -5.1561 1.3384 0.4939 H 0 0 0 0 0 0 -2.7969 0.5863 -3.0637 H 0 0 0 0 0 0 -4.4371 1.1958 -3.2426 H 0 0 0 0 0 0 -3.1931 2.2270 -2.5791 H 0 0 0 0 0 0 -1.6634 -3.2616 0.1523 H 0 0 0 0 0 0 -3.2463 -3.8545 -0.3248 H 0 0 0 0 0 0 -2.4026 -2.6708 -1.3186 H 0 0 0 0 0 0 -3.8959 -1.4964 2.5782 H 0 0 0 0 0 0 -4.2291 -3.1206 1.9900 H 0 0 0 0 0 0 -2.5987 -2.6721 2.4272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 M CHG 1 25 -1 M END > ZINC03834069 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6.2937 > 0.000115836 > 1 $$$$ ZINC01539579 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.2394 -2.6098 0.7985 C 0 0 0 0 0 0 0.6565 -1.4922 0.2892 C 0 0 0 0 0 0 1.9020 -1.2809 0.9110 C 0 0 0 0 0 0 2.7906 -0.2682 0.4790 C 0 0 0 0 0 0 2.3889 0.5865 -0.5868 C 0 0 0 0 0 0 1.1444 0.3499 -1.2173 C 0 0 0 0 0 0 0.2699 -0.6705 -0.7944 C 0 0 0 0 0 0 -1.0212 -0.8363 -1.4941 C 0 0 0 0 0 0 -1.0097 -1.0861 -2.8171 C 0 0 0 0 0 0 -2.2985 -0.7207 -0.7550 C 0 0 0 0 0 0 -2.4104 0.1770 0.3308 C 0 0 0 0 0 0 -3.6206 0.2982 1.0433 C 0 0 0 0 0 0 -4.7468 -0.4718 0.6830 C 0 0 0 0 0 0 -4.6406 -1.3630 -0.4056 C 0 0 0 0 0 0 -3.4313 -1.4852 -1.1190 C 0 0 0 0 0 0 -6.0384 -0.3467 1.4468 C 0 0 0 0 0 0 -7.0135 -1.0490 1.0960 O 0 0 0 0 0 0 3.2620 1.7472 -1.0914 C 0 0 0 0 0 0 4.4116 2.0640 -0.1132 C 0 0 0 0 0 0 5.0999 0.8086 0.4188 C 0 0 0 0 0 0 4.1405 -0.1135 1.1986 C 0 0 0 0 0 0 3.8900 0.4636 2.6067 C 0 0 0 0 0 0 4.8522 -1.4771 1.3448 C 0 0 0 0 0 0 3.8387 1.3721 -2.4715 C 0 0 0 0 0 0 2.4327 3.0426 -1.2395 C 0 0 0 0 0 0 -6.0937 0.4536 2.4076 O 0 5 0 0 0 0 -0.6778 -3.1670 -0.0296 H 0 0 0 0 0 0 0.3149 -3.3160 1.4159 H 0 0 0 0 0 0 -1.0503 -2.1992 1.4013 H 0 0 0 0 0 0 2.1695 -1.9123 1.7433 H 0 0 0 0 0 0 0.8307 0.9682 -2.0434 H 0 0 0 0 0 0 -1.9226 -1.2008 -3.3817 H 0 0 0 0 0 0 -0.0787 -1.1762 -3.3562 H 0 0 0 0 0 0 -1.5647 0.7783 0.6288 H 0 0 0 0 0 0 -3.7002 0.9828 1.8758 H 0 0 0 0 0 0 -5.5024 -1.9540 -0.6816 H 0 0 0 0 0 0 -3.3830 -2.1866 -1.9370 H 0 0 0 0 0 0 5.1424 2.7222 -0.5841 H 0 0 0 0 0 0 4.0226 2.6237 0.7376 H 0 0 0 0 0 0 5.5193 0.2666 -0.4289 H 0 0 0 0 0 0 5.9528 1.0837 1.0399 H 0 0 0 0 0 0 3.2756 -0.2069 3.2081 H 0 0 0 0 0 0 4.8220 0.6239 3.1487 H 0 0 0 0 0 0 3.3631 1.4167 2.5626 H 0 0 0 0 0 0 4.9715 -1.9632 0.3757 H 0 0 0 0 0 0 5.8459 -1.3589 1.7775 H 0 0 0 0 0 0 4.3124 -2.1674 1.9915 H 0 0 0 0 0 0 3.0463 1.2169 -3.2042 H 0 0 0 0 0 0 4.4917 2.1534 -2.8603 H 0 0 0 0 0 0 4.4147 0.4479 -2.4285 H 0 0 0 0 0 0 1.9310 3.2963 -0.3046 H 0 0 0 0 0 0 3.0650 3.8879 -1.5118 H 0 0 0 0 0 0 1.6656 2.9686 -2.0092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 M CHG 1 26 -1 M END > ZINC01539579 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 6.38975 > 6.25395e-05 > 1 $$$$ ZINC04632537 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.5926 1.1167 -2.2054 C 0 0 0 0 0 0 0.4669 0.4929 -1.3067 C 0 0 0 0 0 0 1.6812 1.1849 -1.1292 C 0 0 0 0 0 0 2.7265 0.6719 -0.3265 C 0 0 0 0 0 0 2.5614 -0.6068 0.2758 C 0 0 0 0 0 0 1.3285 -1.2814 0.1128 C 0 0 0 0 0 0 0.2705 -0.7516 -0.6547 C 0 0 0 0 0 0 -0.9934 -1.5342 -0.7435 C 0 0 0 0 0 0 -0.9639 -2.7535 -1.0836 N 0 0 0 0 0 0 -2.2851 -0.8830 -0.4097 C 0 0 0 0 0 0 -2.3625 0.0743 0.6277 C 0 0 0 0 0 0 -3.5864 0.7015 0.9357 C 0 0 0 0 0 0 -4.7581 0.3812 0.2176 C 0 0 0 0 0 0 -4.6861 -0.5832 -0.8100 C 0 0 0 0 0 0 -3.4632 -1.2116 -1.1198 C 0 0 0 0 0 0 -6.0628 1.0589 0.5403 C 0 0 0 0 0 0 -7.0788 0.7482 -0.1208 O 0 0 0 0 0 0 3.6592 -1.2724 1.1215 C 0 0 0 0 0 0 5.0190 -0.5652 0.9500 C 0 0 0 0 0 0 4.9008 0.9576 0.9725 C 0 0 0 0 0 0 4.0083 1.5048 -0.1602 C 0 0 0 0 0 0 4.7872 1.4919 -1.4913 C 0 0 0 0 0 0 3.6752 2.9694 0.2019 C 0 0 0 0 0 0 3.2353 -1.2368 2.6039 C 0 0 0 0 0 0 3.8649 -2.7454 0.7032 C 0 0 0 0 0 0 -6.0849 1.9121 1.4555 O 0 5 0 0 0 0 -1.3737 1.5878 -1.6077 H 0 0 0 0 0 0 -0.1633 1.8809 -2.8530 H 0 0 0 0 0 0 -1.0551 0.3684 -2.8496 H 0 0 0 0 0 0 1.8062 2.1324 -1.6291 H 0 0 0 0 0 0 1.1675 -2.2339 0.5943 H 0 0 0 0 0 0 -1.8922 -3.1505 -1.0757 H 0 0 0 0 0 0 -1.4809 0.3407 1.1920 H 0 0 0 0 0 0 -3.6423 1.4380 1.7251 H 0 0 0 0 0 0 -5.5843 -0.8284 -1.3594 H 0 0 0 0 0 0 -3.4364 -1.9356 -1.9203 H 0 0 0 0 0 0 5.7208 -0.8984 1.7150 H 0 0 0 0 0 0 5.4650 -0.8570 -0.0009 H 0 0 0 0 0 0 4.4871 1.2511 1.9374 H 0 0 0 0 0 0 5.8914 1.4115 0.9307 H 0 0 0 0 0 0 4.2075 1.9453 -2.2957 H 0 0 0 0 0 0 5.7237 2.0443 -1.4148 H 0 0 0 0 0 0 5.0250 0.4765 -1.8076 H 0 0 0 0 0 0 3.0488 3.0203 1.0935 H 0 0 0 0 0 0 4.5807 3.5419 0.4046 H 0 0 0 0 0 0 3.1489 3.4929 -0.5950 H 0 0 0 0 0 0 2.3141 -1.7968 2.7680 H 0 0 0 0 0 0 3.9974 -1.6703 3.2514 H 0 0 0 0 0 0 3.0495 -0.2185 2.9450 H 0 0 0 0 0 0 4.0812 -2.8242 -0.3630 H 0 0 0 0 0 0 4.6985 -3.1964 1.2419 H 0 0 0 0 0 0 2.9931 -3.3670 0.9038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 M CHG 1 26 -1 M END > ZINC04632537 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 15.4346 > 0.000106685 > 1 $$$$ ZINC03834076 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.5658 -3.2201 0.3321 C 0 0 0 0 0 0 -3.8711 -1.8825 -0.3782 C 0 0 0 0 0 0 -5.0918 -1.2666 0.3351 C 0 0 0 0 0 0 -5.2970 0.2073 -0.0095 C 0 0 0 0 0 0 -4.0980 1.0890 0.3957 C 0 0 0 0 0 0 -2.7572 0.4291 0.0333 C 0 0 0 0 0 0 -2.6544 -0.9435 -0.3341 C 0 0 0 0 0 0 -1.3865 -1.4564 -0.6938 C 0 0 0 0 0 0 -0.2334 -0.6551 -0.6502 C 0 0 0 0 0 0 -0.3067 0.6923 -0.2391 C 0 0 0 0 0 0 -1.5782 1.2123 0.0926 C 0 0 0 0 0 0 0.9160 1.5488 -0.1745 C 0 0 0 0 0 0 0.7891 2.8201 -0.2637 N 0 0 0 0 0 0 2.0560 3.4770 -0.1416 O 0 0 0 0 0 0 2.2239 0.8526 -0.0101 C 0 0 0 0 0 0 3.2044 0.9012 -1.0263 C 0 0 0 0 0 0 4.4144 0.1907 -0.8887 C 0 0 0 0 0 0 4.6658 -0.5824 0.2655 C 0 0 0 0 0 0 3.6909 -0.6226 1.2855 C 0 0 0 0 0 0 2.4810 0.0879 1.1498 C 0 0 0 0 0 0 5.9503 -1.3555 0.4045 C 0 0 0 0 0 0 6.1336 -2.0329 1.4410 O 0 0 0 0 0 0 -4.1304 1.3471 1.9158 C 0 0 0 0 0 0 -4.2688 2.4387 -0.3370 C 0 0 0 0 0 0 -4.2195 -2.1770 -1.8513 C 0 0 0 0 0 0 6.7877 -1.3012 -0.5241 O 0 5 0 0 0 0 -4.4512 -3.8548 0.3769 H 0 0 0 0 0 0 -2.7939 -3.7997 -0.1726 H 0 0 0 0 0 0 -3.2297 -3.0534 1.3564 H 0 0 0 0 0 0 -4.9635 -1.3481 1.4146 H 0 0 0 0 0 0 -5.9939 -1.8347 0.1057 H 0 0 0 0 0 0 -6.2140 0.5758 0.4512 H 0 0 0 0 0 0 -5.4606 0.2846 -1.0845 H 0 0 0 0 0 0 -1.2760 -2.4811 -1.0126 H 0 0 0 0 0 0 0.7149 -1.0925 -0.9311 H 0 0 0 0 0 0 -1.6386 2.2415 0.4103 H 0 0 0 0 0 0 1.8199 4.3900 -0.2004 H 0 0 0 0 0 0 3.0265 1.4846 -1.9170 H 0 0 0 0 0 0 5.1629 0.2258 -1.6676 H 0 0 0 0 0 0 3.8849 -1.2124 2.1703 H 0 0 0 0 0 0 1.7449 0.0342 1.9377 H 0 0 0 0 0 0 -3.3381 2.0315 2.2205 H 0 0 0 0 0 0 -5.0770 1.7872 2.2295 H 0 0 0 0 0 0 -3.9876 0.4274 2.4829 H 0 0 0 0 0 0 -4.1645 2.3157 -1.4157 H 0 0 0 0 0 0 -5.2533 2.8677 -0.1493 H 0 0 0 0 0 0 -3.5405 3.1854 -0.0231 H 0 0 0 0 0 0 -4.4185 -1.2617 -2.4085 H 0 0 0 0 0 0 -3.3991 -2.6839 -2.3601 H 0 0 0 0 0 0 -5.0984 -2.8161 -1.9369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 23 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 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 M CHG 1 26 -1 M END > ZINC03834076 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 32.491 > 0.00011228 > 1 $$$$ ZINC03834070 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.4700 -1.2619 2.2699 C 0 0 0 0 0 0 0.5240 -0.5689 1.3466 C 0 0 0 0 0 0 1.7460 -1.2141 1.0737 C 0 0 0 0 0 0 2.7328 -0.6317 0.2437 C 0 0 0 0 0 0 2.5033 0.6695 -0.2871 C 0 0 0 0 0 0 1.2633 1.3005 -0.0300 C 0 0 0 0 0 0 0.2654 0.6966 0.7610 C 0 0 0 0 0 0 -1.0097 1.4486 0.9534 C 0 0 0 0 0 0 -1.0000 2.5866 1.4288 O 0 0 0 0 0 0 -2.2755 0.7819 0.5316 C 0 0 0 0 0 0 -2.2831 -0.2492 -0.4383 C 0 0 0 0 0 0 -3.4916 -0.8743 -0.8058 C 0 0 0 0 0 0 -4.7133 -0.4777 -0.2211 C 0 0 0 0 0 0 -4.7084 0.5645 0.7308 C 0 0 0 0 0 0 -3.5019 1.1923 1.1019 C 0 0 0 0 0 0 -6.0006 -1.1562 -0.6071 C 0 0 0 0 0 0 -7.0640 -0.7793 -0.0653 O 0 0 0 0 0 0 3.5380 1.4047 -1.1547 C 0 0 0 0 0 0 4.9229 0.7296 -1.0863 C 0 0 0 0 0 0 4.8435 -0.7930 -1.1771 C 0 0 0 0 0 0 4.0258 -1.4186 -0.0287 C 0 0 0 0 0 0 4.8728 -1.4472 1.2598 C 0 0 0 0 0 0 3.7126 -2.8732 -0.4453 C 0 0 0 0 0 0 3.0386 1.4256 -2.6138 C 0 0 0 0 0 0 3.7267 2.8621 -0.6779 C 0 0 0 0 0 0 -5.9626 -2.0779 -1.4531 O 0 5 0 0 0 0 -1.2510 -1.7581 1.6926 H 0 0 0 0 0 0 0.0217 -2.0196 2.8800 H 0 0 0 0 0 0 -0.9428 -0.5551 2.9523 H 0 0 0 0 0 0 1.9241 -2.1800 1.5199 H 0 0 0 0 0 0 1.0519 2.2699 -0.4559 H 0 0 0 0 0 0 -1.3664 -0.5778 -0.9059 H 0 0 0 0 0 0 -3.4979 -1.6680 -1.5398 H 0 0 0 0 0 0 -5.6459 0.8719 1.1728 H 0 0 0 0 0 0 -3.5242 1.9862 1.8343 H 0 0 0 0 0 0 5.5753 1.1184 -1.8688 H 0 0 0 0 0 0 5.4098 0.9888 -0.1461 H 0 0 0 0 0 0 4.3881 -1.0523 -2.1330 H 0 0 0 0 0 0 5.8464 -1.2199 -1.2078 H 0 0 0 0 0 0 4.3483 -1.9552 2.0695 H 0 0 0 0 0 0 5.8180 -1.9685 1.1082 H 0 0 0 0 0 0 5.1005 -0.4418 1.6132 H 0 0 0 0 0 0 3.0417 -2.8992 -1.3050 H 0 0 0 0 0 0 4.6208 -3.4089 -0.7224 H 0 0 0 0 0 0 3.2429 -3.4495 0.3506 H 0 0 0 0 0 0 2.0962 1.9663 -2.7049 H 0 0 0 0 0 0 3.7549 1.9094 -3.2780 H 0 0 0 0 0 0 2.8616 0.4192 -2.9930 H 0 0 0 0 0 0 3.9964 2.8980 0.3783 H 0 0 0 0 0 0 4.5195 3.3604 -1.2363 H 0 0 0 0 0 0 2.8303 3.4677 -0.8051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 M CHG 1 26 -1 M END > ZINC03834070 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 28.2729 > 0.000125716 > 1 $$$$ ZINC04632539 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.5065 3.3314 -0.1150 C 0 0 0 0 0 0 3.8288 2.0145 0.6200 C 0 0 0 0 0 0 5.0723 1.3543 -0.0097 C 0 0 0 0 0 0 4.7659 0.6561 -1.3333 C 0 0 0 0 0 0 3.7298 -0.4769 -1.1868 C 0 0 0 0 0 0 2.5564 -0.0623 -0.2845 C 0 0 0 0 0 0 2.5996 1.0938 0.5484 C 0 0 0 0 0 0 1.4585 1.4208 1.3193 C 0 0 0 0 0 0 0.3121 0.6082 1.3091 C 0 0 0 0 0 0 0.2731 -0.5584 0.5227 C 0 0 0 0 0 0 1.3982 -0.8768 -0.2649 C 0 0 0 0 0 0 -0.9499 -1.4121 0.5007 C 0 0 0 0 0 0 -0.9451 -2.6564 0.7963 N 0 0 0 0 0 0 0.3104 -3.1486 1.1885 O 0 0 0 0 0 0 0.1564 -4.5218 1.4950 C 0 0 0 0 0 0 -2.2344 -0.7611 0.1135 C 0 0 0 0 0 0 -2.2531 0.3506 -0.7633 C 0 0 0 0 0 0 -3.4684 0.9673 -1.1226 C 0 0 0 0 0 0 -4.6949 0.4856 -0.6197 C 0 0 0 0 0 0 -4.6847 -0.6291 0.2449 C 0 0 0 0 0 0 -3.4699 -1.2469 0.6052 C 0 0 0 0 0 0 -5.9917 1.1491 -0.9997 C 0 0 0 0 0 0 -7.0589 0.6931 -0.5314 O 0 0 0 0 0 0 4.4023 -1.7260 -0.5819 C 0 0 0 0 0 0 3.2402 -0.8221 -2.6110 C 0 0 0 0 0 0 4.1916 2.3448 2.0850 C 0 0 0 0 0 0 -5.9572 2.1358 -1.7689 O 0 5 0 0 0 0 3.2164 3.1537 -1.1505 H 0 0 0 0 0 0 2.6771 3.8583 0.3577 H 0 0 0 0 0 0 4.3603 4.0090 -0.1210 H 0 0 0 0 0 0 5.4801 0.6134 0.6781 H 0 0 0 0 0 0 5.8648 2.0901 -0.1490 H 0 0 0 0 0 0 5.6857 0.2757 -1.7787 H 0 0 0 0 0 0 4.3924 1.4040 -2.0329 H 0 0 0 0 0 0 1.4420 2.3100 1.9297 H 0 0 0 0 0 0 -0.5458 0.8838 1.9064 H 0 0 0 0 0 0 1.3541 -1.7788 -0.8557 H 0 0 0 0 0 0 -0.1900 -5.0850 0.6269 H 0 0 0 0 0 0 1.1155 -4.9367 1.8038 H 0 0 0 0 0 0 -0.5516 -4.6677 2.3126 H 0 0 0 0 0 0 -1.3350 0.7453 -1.1725 H 0 0 0 0 0 0 -3.4758 1.8183 -1.7892 H 0 0 0 0 0 0 -5.6244 -1.0014 0.6279 H 0 0 0 0 0 0 -3.4964 -2.0967 1.2711 H 0 0 0 0 0 0 3.7087 -2.5663 -0.5342 H 0 0 0 0 0 0 5.2612 -2.0466 -1.1714 H 0 0 0 0 0 0 4.7460 -1.5441 0.4361 H 0 0 0 0 0 0 2.6779 0.0059 -3.0448 H 0 0 0 0 0 0 4.0778 -1.0336 -3.2761 H 0 0 0 0 0 0 2.5961 -1.7003 -2.6352 H 0 0 0 0 0 0 5.1118 2.9268 2.1417 H 0 0 0 0 0 0 3.4230 2.9298 2.5883 H 0 0 0 0 0 0 4.3426 1.4345 2.6667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 24 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 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 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 27 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 M CHG 1 27 -1 M END > ZINC04632539 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 27.8343 > 7.29834e-05 > 1 $$$$ ZINC03834066 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.6383 3.7153 0.0059 C 0 0 0 0 0 0 1.5357 2.9289 0.9832 C 0 0 0 0 0 0 2.9506 3.5419 1.0037 C 0 0 0 0 0 0 3.7834 3.1511 -0.2159 C 0 0 0 0 0 0 3.9971 1.6282 -0.3329 C 0 0 0 0 0 0 2.7007 0.8507 -0.0541 C 0 0 0 0 0 0 1.5620 1.4537 0.5511 C 0 0 0 0 0 0 0.3940 0.6760 0.7311 C 0 0 0 0 0 0 0.3293 -0.6854 0.3655 C 0 0 0 0 0 0 1.4754 -1.2839 -0.2042 C 0 0 0 0 0 0 2.6390 -0.5196 -0.3993 C 0 0 0 0 0 0 1.5084 -3.2153 -0.8137 Br 0 0 0 0 0 0 -0.9409 -1.4191 0.5836 C 0 0 0 0 0 0 -0.9275 -2.4929 1.2775 N 0 0 0 0 0 0 -2.2310 -3.0789 1.3500 O 0 0 0 0 0 0 -2.1545 -0.7903 -0.0108 C 0 0 0 0 0 0 -3.2565 -0.4232 0.7945 C 0 0 0 0 0 0 -4.3618 0.2496 0.2351 C 0 0 0 0 0 0 -4.3857 0.5716 -1.1389 C 0 0 0 0 0 0 -3.2924 0.1930 -1.9472 C 0 0 0 0 0 0 -2.1869 -0.4804 -1.3893 C 0 0 0 0 0 0 -5.5535 1.3144 -1.7313 C 0 0 0 0 0 0 -5.5337 1.5872 -2.9527 O 0 0 0 0 0 0 5.0752 1.1718 0.6705 C 0 0 0 0 0 0 4.5112 1.3584 -1.7647 C 0 0 0 0 0 0 0.9605 3.0812 2.4091 C 0 0 0 0 0 0 -6.4990 1.6438 -0.9802 O 0 5 0 0 0 0 -0.3902 3.3517 0.0256 H 0 0 0 0 0 0 0.6076 4.7770 0.2511 H 0 0 0 0 0 0 0.9828 3.6232 -1.0239 H 0 0 0 0 0 0 2.8926 4.6279 1.0853 H 0 0 0 0 0 0 3.4799 3.2115 1.8974 H 0 0 0 0 0 0 3.2717 3.5181 -1.1060 H 0 0 0 0 0 0 4.7418 3.6710 -0.1971 H 0 0 0 0 0 0 -0.4925 1.1299 1.1490 H 0 0 0 0 0 0 3.4912 -1.0147 -0.8360 H 0 0 0 0 0 0 -2.0489 -3.9333 1.7112 H 0 0 0 0 0 0 -3.2513 -0.6518 1.8497 H 0 0 0 0 0 0 -5.2012 0.5347 0.8535 H 0 0 0 0 0 0 -3.3124 0.4367 -3.0001 H 0 0 0 0 0 0 -1.3571 -0.7463 -2.0268 H 0 0 0 0 0 0 5.3013 0.1112 0.5577 H 0 0 0 0 0 0 6.0082 1.7188 0.5337 H 0 0 0 0 0 0 4.7534 1.3188 1.7014 H 0 0 0 0 0 0 3.7446 1.5857 -2.5069 H 0 0 0 0 0 0 5.3800 1.9761 -1.9940 H 0 0 0 0 0 0 4.8178 0.3246 -1.9177 H 0 0 0 0 0 0 1.5103 2.4688 3.1247 H 0 0 0 0 0 0 1.0198 4.1157 2.7487 H 0 0 0 0 0 0 -0.0893 2.7970 2.4738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 24 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 35 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M CHG 1 27 -1 M END > ZINC03834066 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 32.1002 > 5.96251e-05 > 1 $$$$ ZINC03834061 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.5555 -0.5718 -2.3919 C 0 0 0 0 0 0 -0.5155 -0.2017 -1.3749 C 0 0 0 0 0 0 -1.7322 -0.9115 -1.4048 C 0 0 0 0 0 0 -2.7868 -0.6320 -0.5052 C 0 0 0 0 0 0 -2.6277 0.4337 0.4240 C 0 0 0 0 0 0 -1.3932 1.1234 0.4629 C 0 0 0 0 0 0 -0.3262 0.8225 -0.4109 C 0 0 0 0 0 0 0.9384 1.6010 -0.2702 C 0 0 0 0 0 0 0.8566 2.8792 -0.2770 N 0 0 0 0 0 0 2.1305 3.4888 -0.0438 O 0 0 0 0 0 0 2.1994 0.8175 -0.1102 C 0 0 0 0 0 0 3.3218 1.0459 -0.9399 C 0 0 0 0 0 0 4.4803 0.2518 -0.8190 C 0 0 0 0 0 0 4.5405 -0.7894 0.1318 C 0 0 0 0 0 0 3.4257 -1.0142 0.9675 C 0 0 0 0 0 0 2.2671 -0.2202 0.8474 C 0 0 0 0 0 0 5.7703 -1.6501 0.2483 C 0 0 0 0 0 0 5.7844 -2.5640 1.1034 O 0 0 0 0 0 0 -3.7334 0.8453 1.4096 C 0 0 0 0 0 0 -5.0916 0.2160 1.0383 C 0 0 0 0 0 0 -4.9742 -1.2554 0.6455 C 0 0 0 0 0 0 -4.0700 -1.4757 -0.5844 C 0 0 0 0 0 0 -4.8352 -1.0991 -1.8694 C 0 0 0 0 0 0 -3.7403 -2.9845 -0.6313 C 0 0 0 0 0 0 -3.3236 0.4036 2.8293 C 0 0 0 0 0 0 -3.9349 2.3771 1.4091 C 0 0 0 0 0 0 6.7337 -1.4280 -0.5194 O 0 5 0 0 0 0 1.3388 -1.1679 -1.9214 H 0 0 0 0 0 0 0.1412 -1.1575 -3.2123 H 0 0 0 0 0 0 1.0118 0.3181 -2.8260 H 0 0 0 0 0 0 -1.8504 -1.6898 -2.1420 H 0 0 0 0 0 0 -1.2390 1.9044 1.1915 H 0 0 0 0 0 0 1.9169 4.4092 -0.0357 H 0 0 0 0 0 0 3.2919 1.8311 -1.6800 H 0 0 0 0 0 0 5.3346 0.4270 -1.4574 H 0 0 0 0 0 0 3.4716 -1.8112 1.6961 H 0 0 0 0 0 0 1.4226 -0.4228 1.4889 H 0 0 0 0 0 0 -5.8011 0.3297 1.8585 H 0 0 0 0 0 0 -5.5280 0.7575 0.1989 H 0 0 0 0 0 0 -4.5706 -1.8025 1.4978 H 0 0 0 0 0 0 -5.9643 -1.6777 0.4716 H 0 0 0 0 0 0 -4.2468 -1.3175 -2.7609 H 0 0 0 0 0 0 -5.7718 -1.6499 -1.9557 H 0 0 0 0 0 0 -5.0709 -0.0355 -1.8994 H 0 0 0 0 0 0 -3.1220 -3.2775 0.2183 H 0 0 0 0 0 0 -4.6476 -3.5883 -0.5998 H 0 0 0 0 0 0 -3.2067 -3.2732 -1.5358 H 0 0 0 0 0 0 -2.4041 0.8945 3.1495 H 0 0 0 0 0 0 -4.0921 0.6445 3.5639 H 0 0 0 0 0 0 -3.1408 -0.6697 2.8797 H 0 0 0 0 0 0 -4.1414 2.7457 0.4035 H 0 0 0 0 0 0 -4.7739 2.6649 2.0431 H 0 0 0 0 0 0 -3.0655 2.9177 1.7811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 M CHG 1 27 -1 M END > ZINC03834061 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 36.676 > 7.24665e-05 > 1 $$$$ ZINC03834064 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.4596 0.6059 2.4652 C 0 0 0 0 0 0 -0.5960 0.2713 1.4199 C 0 0 0 0 0 0 -1.8389 0.9302 1.4960 C 0 0 0 0 0 0 -2.8802 0.6773 0.5733 C 0 0 0 0 0 0 -2.6786 -0.3103 -0.4309 C 0 0 0 0 0 0 -1.4187 -0.9478 -0.5147 C 0 0 0 0 0 0 -0.3664 -0.6715 0.3845 C 0 0 0 0 0 0 0.9270 -1.3888 0.1963 C 0 0 0 0 0 0 0.8967 -2.6654 0.1261 N 0 0 0 0 0 0 2.1433 -3.2547 -0.1286 O 0 0 0 0 0 0 1.9612 -4.6568 -0.1783 C 0 0 0 0 0 0 2.1587 -0.5524 0.0875 C 0 0 0 0 0 0 3.3104 -0.8260 0.8617 C 0 0 0 0 0 0 4.4383 0.0174 0.7980 C 0 0 0 0 0 0 4.4389 1.1534 -0.0392 C 0 0 0 0 0 0 3.2966 1.4224 -0.8228 C 0 0 0 0 0 0 2.1688 0.5794 -0.7602 C 0 0 0 0 0 0 5.6342 2.0673 -0.0905 C 0 0 0 0 0 0 5.5946 3.0651 -0.8452 O 0 0 0 0 0 0 -3.7658 -0.6901 -1.4494 C 0 0 0 0 0 0 -5.1479 -0.1422 -1.0392 C 0 0 0 0 0 0 -5.0877 1.2998 -0.5389 C 0 0 0 0 0 0 -4.1950 1.4634 0.7081 C 0 0 0 0 0 0 -4.9476 0.9646 1.9583 C 0 0 0 0 0 0 -3.9236 2.9762 0.8671 C 0 0 0 0 0 0 -3.3706 -0.1298 -2.8309 C 0 0 0 0 0 0 -3.9084 -2.2244 -1.5625 C 0 0 0 0 0 0 6.6230 1.8042 0.6303 O 0 5 0 0 0 0 1.2200 1.2646 2.0428 H 0 0 0 0 0 0 0.0225 1.1134 3.3250 H 0 0 0 0 0 0 0.9501 -0.2951 2.8344 H 0 0 0 0 0 0 -1.9881 1.6474 2.2877 H 0 0 0 0 0 0 -1.2336 -1.6663 -1.2986 H 0 0 0 0 0 0 2.9184 -5.1395 -0.3752 H 0 0 0 0 0 0 1.5801 -5.0407 0.7692 H 0 0 0 0 0 0 1.2726 -4.9387 -0.9762 H 0 0 0 0 0 0 3.3278 -1.6842 1.5166 H 0 0 0 0 0 0 5.3144 -0.1926 1.3951 H 0 0 0 0 0 0 3.2971 2.2914 -1.4655 H 0 0 0 0 0 0 1.3026 0.8182 -1.3590 H 0 0 0 0 0 0 -5.8509 -0.2222 -1.8688 H 0 0 0 0 0 0 -5.5647 -0.7602 -0.2439 H 0 0 0 0 0 0 -4.7040 1.9231 -1.3468 H 0 0 0 0 0 0 -6.0937 1.6700 -0.3391 H 0 0 0 0 0 0 -4.3699 1.1391 2.8663 H 0 0 0 0 0 0 -5.9049 1.4715 2.0804 H 0 0 0 0 0 0 -5.1426 -0.1065 1.9092 H 0 0 0 0 0 0 -3.3154 3.3543 0.0441 H 0 0 0 0 0 0 -4.8533 3.5456 0.8756 H 0 0 0 0 0 0 -3.4033 3.2179 1.7928 H 0 0 0 0 0 0 -2.4325 -0.5604 -3.1822 H 0 0 0 0 0 0 -4.1280 -0.3450 -3.5847 H 0 0 0 0 0 0 -3.2291 0.9505 -2.8015 H 0 0 0 0 0 0 -4.1025 -2.6738 -0.5878 H 0 0 0 0 0 0 -4.7347 -2.4964 -2.2197 H 0 0 0 0 0 0 -3.0184 -2.7027 -1.9695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 23 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 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 M CHG 1 28 -1 M END > ZINC03834064 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 33.1163 > 9.8066e-05 > 1 $$$$ ZINC03834068 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 1.5612 5.1795 0.2366 C 0 0 0 0 0 0 0.1721 4.5637 0.0692 C 0 0 0 0 0 0 0.2945 3.1633 0.2242 O 0 0 0 0 0 0 -0.9784 2.5961 0.0516 N 0 0 0 0 0 0 -0.9882 1.3206 0.1360 C 0 0 0 0 0 0 -2.2774 0.5838 -0.0063 C 0 0 0 0 0 0 -3.5107 1.2177 0.2799 C 0 0 0 0 0 0 -4.7285 0.5178 0.1611 C 0 0 0 0 0 0 -4.7444 -0.8310 -0.2514 C 0 0 0 0 0 0 -3.5206 -1.4651 -0.5506 C 0 0 0 0 0 0 -2.3023 -0.7665 -0.4325 C 0 0 0 0 0 0 -6.0443 -1.5812 -0.3692 C 0 0 0 0 0 0 -7.1087 -0.9842 -0.0917 O 0 0 0 0 0 0 0.2490 0.5150 0.3705 C 0 0 0 0 0 0 1.2384 0.4852 -0.6334 C 0 0 0 0 0 0 2.4276 -0.2692 -0.5027 C 0 0 0 0 0 0 2.6071 -1.0682 0.6617 C 0 0 0 0 0 0 1.6257 -1.0182 1.6794 C 0 0 0 0 0 0 0.4590 -0.2392 1.5514 C 0 0 0 0 0 0 -0.5486 -0.2373 2.6921 C 0 0 0 0 0 0 3.8398 -1.9643 0.8659 C 0 0 0 0 0 0 4.6392 -2.1405 -0.4414 C 0 0 0 0 0 0 4.8091 -0.8329 -1.2126 C 0 0 0 0 0 0 3.4633 -0.2106 -1.6367 C 0 0 0 0 0 0 2.9031 -0.9617 -2.8617 C 0 0 0 0 0 0 3.7539 1.2513 -2.0444 C 0 0 0 0 0 0 4.7400 -1.3341 1.9479 C 0 0 0 0 0 0 3.4264 -3.3786 1.3306 C 0 0 0 0 0 0 -6.0152 -2.7771 -0.7371 O 0 5 0 0 0 0 2.2514 4.7835 -0.5084 H 0 0 0 0 0 0 1.5256 6.2628 0.1248 H 0 0 0 0 0 0 1.9675 4.9532 1.2224 H 0 0 0 0 0 0 -0.2283 4.8043 -0.9176 H 0 0 0 0 0 0 -0.5132 4.9703 0.8154 H 0 0 0 0 0 0 -3.5339 2.2477 0.6032 H 0 0 0 0 0 0 -5.6661 1.0057 0.3873 H 0 0 0 0 0 0 -3.5320 -2.4975 -0.8708 H 0 0 0 0 0 0 -1.3864 -1.2869 -0.6704 H 0 0 0 0 0 0 1.0622 1.0703 -1.5229 H 0 0 0 0 0 0 1.7638 -1.5870 2.5852 H 0 0 0 0 0 0 -1.4401 -0.8018 2.4159 H 0 0 0 0 0 0 -0.1331 -0.6892 3.5926 H 0 0 0 0 0 0 -0.8489 0.7804 2.9436 H 0 0 0 0 0 0 4.1268 -2.8518 -1.0895 H 0 0 0 0 0 0 5.6138 -2.5843 -0.2357 H 0 0 0 0 0 0 5.4470 -0.9904 -2.0828 H 0 0 0 0 0 0 5.3513 -0.1323 -0.5774 H 0 0 0 0 0 0 1.9892 -0.4954 -3.2311 H 0 0 0 0 0 0 3.6157 -0.9753 -3.6864 H 0 0 0 0 0 0 2.6538 -1.9949 -2.6208 H 0 0 0 0 0 0 4.0676 1.8435 -1.1838 H 0 0 0 0 0 0 4.5493 1.3036 -2.7880 H 0 0 0 0 0 0 2.8879 1.7483 -2.4800 H 0 0 0 0 0 0 4.2240 -1.2687 2.9060 H 0 0 0 0 0 0 5.6470 -1.9175 2.1066 H 0 0 0 0 0 0 5.0389 -0.3206 1.6810 H 0 0 0 0 0 0 2.7176 -3.8287 0.6341 H 0 0 0 0 0 0 4.2896 -4.0417 1.3936 H 0 0 0 0 0 0 2.9604 -3.3810 2.3149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 M CHG 1 29 -1 M END > ZINC03834068 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 26.1547 > 9.77329e-05 > 1 $$$$ ZINC03834073 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -0.2895 0.8471 2.6818 C 0 0 0 0 0 0 -1.2285 0.4324 1.5600 C 0 0 0 0 0 0 -2.5726 0.8461 1.6576 C 0 0 0 0 0 0 -3.5401 0.5030 0.6871 C 0 0 0 0 0 0 -3.1505 -0.3291 -0.3972 C 0 0 0 0 0 0 -1.7950 -0.7174 -0.5018 C 0 0 0 0 0 0 -0.8140 -0.3509 0.4480 C 0 0 0 0 0 0 0.5827 -0.8230 0.1983 C 0 0 0 0 0 0 0.8067 -2.0082 -0.2498 N 0 0 0 0 0 0 2.1192 -2.1768 -0.7687 O 0 0 0 0 0 0 2.8517 -3.1231 0.0007 C 0 0 0 0 0 0 4.2411 -3.2444 -0.6536 C 0 0 0 0 0 0 1.7381 0.0786 0.4025 C 0 0 0 0 0 0 2.5738 -0.1585 1.5151 C 0 0 0 0 0 0 3.9160 0.2418 1.4748 C 0 0 0 0 0 0 4.4132 0.8837 0.3247 C 0 0 0 0 0 0 3.5229 1.3436 -0.6682 C 0 0 0 0 0 0 2.1746 0.9341 -0.6323 C 0 0 0 0 0 0 5.8719 0.7791 0.0241 C 0 0 0 0 0 0 6.3765 1.5357 -0.8213 O 0 0 0 0 0 0 -4.1398 -0.7997 -1.4769 C 0 0 0 0 0 0 -5.6031 -0.5528 -1.0570 C 0 0 0 0 0 0 -5.8131 0.8203 -0.4224 C 0 0 0 0 0 0 -4.9785 1.0204 0.8589 C 0 0 0 0 0 0 -5.6401 0.2732 2.0346 C 0 0 0 0 0 0 -4.9917 2.5343 1.1676 C 0 0 0 0 0 0 -3.8400 -0.0472 -2.7893 C 0 0 0 0 0 0 -4.0001 -2.3166 -1.7357 C 0 0 0 0 0 0 4.8147 -1.9208 -0.9594 N 0 3 0 0 0 0 6.3862 -0.3115 0.3774 O 0 5 0 0 0 0 0.4480 1.5667 2.3258 H 0 0 0 0 0 0 -0.8310 1.3211 3.5008 H 0 0 0 0 0 0 0.2199 -0.0204 3.0990 H 0 0 0 0 0 0 -2.8676 1.4400 2.5087 H 0 0 0 0 0 0 -1.4869 -1.3093 -1.3502 H 0 0 0 0 0 0 2.9451 -2.8005 1.0382 H 0 0 0 0 0 0 2.3453 -4.0904 0.0068 H 0 0 0 0 0 0 4.9282 -3.8170 -0.0296 H 0 0 0 0 0 0 4.1361 -3.7843 -1.5952 H 0 0 0 0 0 0 2.2479 -0.8030 2.3183 H 0 0 0 0 0 0 4.6044 -0.0862 2.2421 H 0 0 0 0 0 0 3.9151 1.8591 -1.5352 H 0 0 0 0 0 0 1.5360 1.1344 -1.4809 H 0 0 0 0 0 0 -6.2711 -0.6771 -1.9100 H 0 0 0 0 0 0 -5.9104 -1.3104 -0.3358 H 0 0 0 0 0 0 -5.5436 1.5789 -1.1575 H 0 0 0 0 0 0 -6.8722 0.9798 -0.2165 H 0 0 0 0 0 0 -5.1159 0.4599 2.9721 H 0 0 0 0 0 0 -6.6756 0.5836 2.1759 H 0 0 0 0 0 0 -5.6365 -0.8055 1.8795 H 0 0 0 0 0 0 -4.4577 3.0970 0.4007 H 0 0 0 0 0 0 -6.0111 2.9197 1.2045 H 0 0 0 0 0 0 -4.5354 2.7756 2.1266 H 0 0 0 0 0 0 -2.8364 -0.2650 -3.1552 H 0 0 0 0 0 0 -4.5389 -0.3234 -3.5792 H 0 0 0 0 0 0 -3.9012 1.0329 -2.6571 H 0 0 0 0 0 0 -4.1211 -2.8857 -0.8131 H 0 0 0 0 0 0 -4.7578 -2.6673 -2.4372 H 0 0 0 0 0 0 -3.0354 -2.5876 -2.1624 H 0 0 0 0 0 0 4.0635 -1.2810 -1.1799 H 0 0 0 0 0 0 5.3435 -1.4700 -0.1915 H 0 0 0 0 0 0 5.4729 -1.9381 -1.7200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 29 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 M CHG 2 29 1 30 -1 M END > ZINC03834073 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -45.6477 > 7.56145e-05 > 1 $$$$ ZINC03834065 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.0776 0.9690 2.4769 C 0 0 0 0 0 0 -0.9162 0.4843 1.4296 C 0 0 0 0 0 0 -2.2421 0.9542 1.5042 C 0 0 0 0 0 0 -3.2332 0.5549 0.5780 C 0 0 0 0 0 0 -2.8873 -0.3892 -0.4288 C 0 0 0 0 0 0 -1.5477 -0.8361 -0.5107 C 0 0 0 0 0 0 -0.5495 -0.4124 0.3929 C 0 0 0 0 0 0 0.8347 -0.9335 0.2088 C 0 0 0 0 0 0 0.9891 -2.2015 0.1494 N 0 0 0 0 0 0 2.3076 -2.6158 -0.0958 O 0 0 0 0 0 0 2.3037 -4.0328 -0.1461 C 0 0 0 0 0 0 3.6585 -4.5540 -0.3972 C 0 0 0 0 0 0 4.7191 -4.9772 -0.5941 N 0 0 0 0 0 0 1.9289 0.0735 0.0936 C 0 0 0 0 0 0 3.1085 -0.0202 0.8686 C 0 0 0 0 0 0 4.0915 0.9884 0.8065 C 0 0 0 0 0 0 3.9159 2.1116 -0.0298 C 0 0 0 0 0 0 2.7495 2.1982 -0.8186 C 0 0 0 0 0 0 1.7664 1.1907 -0.7577 C 0 0 0 0 0 0 4.9492 3.2056 -0.0718 C 0 0 0 0 0 0 4.7563 4.1829 -0.8297 O 0 0 0 0 0 0 -3.9049 -0.9185 -1.4525 C 0 0 0 0 0 0 -5.3531 -0.5797 -1.0445 C 0 0 0 0 0 0 -5.5051 0.8535 -0.5390 C 0 0 0 0 0 0 -4.6488 1.1408 0.7112 C 0 0 0 0 0 0 -5.3240 0.5333 1.9575 C 0 0 0 0 0 0 -4.6010 2.6764 0.8757 C 0 0 0 0 0 0 -3.5920 -0.3000 -2.8303 C 0 0 0 0 0 0 -3.8225 -2.4567 -1.5729 C 0 0 0 0 0 0 5.9579 3.1072 0.6621 O 0 5 0 0 0 0 0.7353 1.7308 2.0554 H 0 0 0 0 0 0 -0.4304 1.4091 3.3349 H 0 0 0 0 0 0 0.6928 0.1494 2.8489 H 0 0 0 0 0 0 -2.4963 1.6403 2.2968 H 0 0 0 0 0 0 -1.2589 -1.5160 -1.2976 H 0 0 0 0 0 0 1.9518 -4.4509 0.7973 H 0 0 0 0 0 0 1.6527 -4.3881 -0.9453 H 0 0 0 0 0 0 3.2580 -0.8615 1.5282 H 0 0 0 0 0 0 4.9878 0.9190 1.4067 H 0 0 0 0 0 0 2.6161 3.0573 -1.4610 H 0 0 0 0 0 0 0.8745 1.2945 -1.3574 H 0 0 0 0 0 0 -6.0350 -0.7578 -1.8766 H 0 0 0 0 0 0 -5.6777 -1.2550 -0.2528 H 0 0 0 0 0 0 -5.2148 1.5295 -1.3435 H 0 0 0 0 0 0 -6.5548 1.0723 -0.3407 H 0 0 0 0 0 0 -4.7802 0.7867 2.8678 H 0 0 0 0 0 0 -6.3451 0.8955 2.0783 H 0 0 0 0 0 0 -5.3616 -0.5546 1.9044 H 0 0 0 0 0 0 -4.0521 3.1422 0.0561 H 0 0 0 0 0 0 -5.6038 3.1043 0.8829 H 0 0 0 0 0 0 -4.1244 2.9883 1.8040 H 0 0 0 0 0 0 -2.6005 -0.5876 -3.1811 H 0 0 0 0 0 0 -4.3083 -0.6193 -3.5873 H 0 0 0 0 0 0 -3.6095 0.7892 -2.7957 H 0 0 0 0 0 0 -3.9522 -2.9343 -0.6009 H 0 0 0 0 0 0 -4.5991 -2.8423 -2.2340 H 0 0 0 0 0 0 -2.8717 -2.7986 -1.9798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 3 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M CHG 1 30 -1 M END > ZINC03834065 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 44.2804 > 4.98353e-05 > 1 $$$$ ZINC03834062 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 4.1002 -5.7894 -0.3303 C 0 0 0 0 0 0 3.8933 -4.2706 -0.2897 C 0 0 0 0 0 0 2.4351 -3.8745 -0.0380 C 0 0 0 0 0 0 2.3647 -2.4622 -0.0200 O 0 0 0 0 0 0 1.0331 -2.0928 0.2167 N 0 0 0 0 0 0 0.8463 -0.8290 0.2703 C 0 0 0 0 0 0 1.9204 0.2021 0.1604 C 0 0 0 0 0 0 3.0948 0.1346 0.9459 C 0 0 0 0 0 0 4.0658 1.1545 0.8790 C 0 0 0 0 0 0 3.8830 2.2649 0.0276 C 0 0 0 0 0 0 2.7186 2.3296 -0.7667 C 0 0 0 0 0 0 1.7476 1.3100 -0.7012 C 0 0 0 0 0 0 4.9087 3.3657 -0.0273 C 0 0 0 0 0 0 4.7086 4.3343 -0.7946 O 0 0 0 0 0 0 -0.5517 -0.3389 0.4371 C 0 0 0 0 0 0 -1.5321 -0.8003 -0.4673 C 0 0 0 0 0 0 -2.8827 -0.3847 -0.4031 C 0 0 0 0 0 0 -3.2595 0.5664 0.5858 C 0 0 0 0 0 0 -2.2861 1.0032 1.5139 C 0 0 0 0 0 0 -0.9489 0.5636 1.4576 C 0 0 0 0 0 0 0.0236 1.0847 2.5074 C 0 0 0 0 0 0 -4.6898 1.1197 0.6985 C 0 0 0 0 0 0 -5.5283 0.7922 -0.5539 C 0 0 0 0 0 0 -5.3379 -0.6450 -1.0349 C 0 0 0 0 0 0 -3.8787 -0.9555 -1.4256 C 0 0 0 0 0 0 -3.5692 -0.3530 -2.8112 C 0 0 0 0 0 0 -3.7580 -2.4931 -1.5190 C 0 0 0 0 0 0 -5.3606 0.5154 1.9488 C 0 0 0 0 0 0 -4.6804 2.6584 0.8392 C 0 0 0 0 0 0 5.9216 3.2801 0.7029 O 0 5 0 0 0 0 3.8089 -6.2510 0.6135 H 0 0 0 0 0 0 3.5103 -6.2453 -1.1257 H 0 0 0 0 0 0 5.1476 -6.0320 -0.5108 H 0 0 0 0 0 0 4.2264 -3.8301 -1.2302 H 0 0 0 0 0 0 4.5217 -3.8360 0.4887 H 0 0 0 0 0 0 2.0915 -4.2816 0.9150 H 0 0 0 0 0 0 1.7926 -4.2740 -0.8249 H 0 0 0 0 0 0 3.2507 -0.7013 1.6112 H 0 0 0 0 0 0 4.9595 1.1011 1.4844 H 0 0 0 0 0 0 2.5789 3.1791 -1.4203 H 0 0 0 0 0 0 0.8591 1.3931 -1.3090 H 0 0 0 0 0 0 -1.2195 -1.4864 -1.2398 H 0 0 0 0 0 0 -2.5633 1.6941 2.2944 H 0 0 0 0 0 0 0.6661 1.8574 2.0825 H 0 0 0 0 0 0 -0.5024 1.5211 3.3562 H 0 0 0 0 0 0 0.6554 0.2842 2.8931 H 0 0 0 0 0 0 -5.2470 1.4618 -1.3668 H 0 0 0 0 0 0 -6.5846 0.9889 -0.3679 H 0 0 0 0 0 0 -6.0083 -0.8529 -1.8695 H 0 0 0 0 0 0 -5.6527 -1.3151 -0.2350 H 0 0 0 0 0 0 -2.5679 -0.6226 -3.1485 H 0 0 0 0 0 0 -4.2709 -0.7026 -3.5685 H 0 0 0 0 0 0 -3.6130 0.7359 -2.7954 H 0 0 0 0 0 0 -3.8838 -2.9571 -0.5399 H 0 0 0 0 0 0 -4.5191 -2.9091 -2.1796 H 0 0 0 0 0 0 -2.7955 -2.8184 -1.9117 H 0 0 0 0 0 0 -4.8306 0.7962 2.8593 H 0 0 0 0 0 0 -6.3911 0.8541 2.0557 H 0 0 0 0 0 0 -5.3707 -0.5738 1.9126 H 0 0 0 0 0 0 -4.1362 3.1243 0.0166 H 0 0 0 0 0 0 -5.6932 3.0620 0.8320 H 0 0 0 0 0 0 -4.2187 2.9958 1.7661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 M CHG 1 30 -1 M END > ZINC03834062 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 31.266 > 6.5813e-05 > 1 $$$$ ZINC03834074 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.1390 1.1233 2.4749 C 0 0 0 0 0 0 -1.0968 0.5721 1.4271 C 0 0 0 0 0 0 -2.4565 0.9327 1.5053 C 0 0 0 0 0 0 -3.4127 0.4571 0.5777 C 0 0 0 0 0 0 -2.9916 -0.4524 -0.4328 C 0 0 0 0 0 0 -1.6198 -0.7868 -0.5185 C 0 0 0 0 0 0 -0.6593 -0.2852 0.3851 C 0 0 0 0 0 0 0.7649 -0.6853 0.1961 C 0 0 0 0 0 0 1.0059 -1.9385 0.2016 N 0 0 0 0 0 0 2.3438 -2.3058 -0.0282 O 0 0 0 0 0 0 2.3957 -3.7363 0.0108 C 0 0 0 0 0 0 3.8038 -4.3106 -0.2097 C 0 0 0 0 0 0 4.5641 -4.3776 0.7835 O 0 0 0 0 0 0 1.7492 0.4283 0.0227 C 0 0 0 0 0 0 2.9932 0.4564 0.6959 C 0 0 0 0 0 0 3.8186 1.6023 0.6379 C 0 0 0 0 0 0 3.4232 2.7417 -0.0986 C 0 0 0 0 0 0 2.2108 2.6934 -0.8170 C 0 0 0 0 0 0 1.3873 1.5519 -0.7589 C 0 0 0 0 0 0 4.2611 3.9953 -0.1063 C 0 0 0 0 0 0 3.8691 4.9767 -0.7803 O 0 0 0 0 0 0 -3.9625 -1.0652 -1.4545 C 0 0 0 0 0 0 -5.4333 -0.8473 -1.0449 C 0 0 0 0 0 0 -5.7022 0.5680 -0.5364 C 0 0 0 0 0 0 -4.8717 0.9219 0.7144 C 0 0 0 0 0 0 -5.4918 0.2557 1.9593 C 0 0 0 0 0 0 -4.9513 2.4556 0.8842 C 0 0 0 0 0 0 -3.7028 -0.4246 -2.8332 C 0 0 0 0 0 0 -3.7514 -2.5913 -1.5731 C 0 0 0 0 0 0 4.0620 -4.7796 -1.3429 O 0 5 0 0 0 0 5.3058 4.0346 0.5820 O 0 5 0 0 0 0 0.4535 1.9393 2.0588 H 0 0 0 0 0 0 -0.6742 1.5076 3.3426 H 0 0 0 0 0 0 0.5444 0.3503 2.8287 H 0 0 0 0 0 0 -2.7628 1.5906 2.3028 H 0 0 0 0 0 0 -1.2709 -1.4420 -1.3028 H 0 0 0 0 0 0 2.0434 -4.0971 0.9774 H 0 0 0 0 0 0 1.7387 -4.1551 -0.7521 H 0 0 0 0 0 0 3.3052 -0.3944 1.2854 H 0 0 0 0 0 0 4.7562 1.6250 1.1747 H 0 0 0 0 0 0 1.9092 3.5564 -1.3926 H 0 0 0 0 0 0 0.4487 1.5623 -1.2918 H 0 0 0 0 0 0 -6.0982 -1.0808 -1.8769 H 0 0 0 0 0 0 -5.6986 -1.5487 -0.2539 H 0 0 0 0 0 0 -5.4665 1.2663 -1.3397 H 0 0 0 0 0 0 -6.7660 0.6999 -0.3380 H 0 0 0 0 0 0 -4.9688 0.5508 2.8693 H 0 0 0 0 0 0 -6.5396 0.5289 2.0828 H 0 0 0 0 0 0 -5.4350 -0.8312 1.9024 H 0 0 0 0 0 0 -4.4432 2.9668 0.0653 H 0 0 0 0 0 0 -5.9858 2.7993 0.8945 H 0 0 0 0 0 0 -4.4987 2.8017 1.8124 H 0 0 0 0 0 0 -2.6900 -0.6304 -3.1818 H 0 0 0 0 0 0 -4.3887 -0.8045 -3.5902 H 0 0 0 0 0 0 -3.8091 0.6595 -2.8000 H 0 0 0 0 0 0 -3.8363 -3.0766 -0.6000 H 0 0 0 0 0 0 -4.4917 -3.0438 -2.2329 H 0 0 0 0 0 0 -2.7743 -2.8519 -1.9789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 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 29 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 M CHG 2 30 -1 31 -1 M END > ZINC03834074 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 91.7887 > 7.86692e-05 > 1 $$$$ ZINC04632538 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 0.5434 0.7025 2.6903 C 0 0 0 0 0 0 -0.4713 0.6297 1.5583 C 0 0 0 0 0 0 -1.6626 1.3739 1.6677 C 0 0 0 0 0 0 -2.6548 1.3503 0.6594 C 0 0 0 0 0 0 -2.4584 0.5132 -0.4749 C 0 0 0 0 0 0 -1.2442 -0.2022 -0.5901 C 0 0 0 0 0 0 -0.2458 -0.1611 0.4045 C 0 0 0 0 0 0 1.0120 -0.9398 0.1886 C 0 0 0 0 0 0 1.0325 -2.2152 0.1259 N 0 0 0 0 0 0 -0.2314 -2.8094 0.3182 O 0 0 0 0 0 0 -0.1800 -4.2097 0.0552 C 0 0 0 0 0 0 0.7828 -4.9144 1.0308 C 0 0 0 0 0 0 -1.6168 -4.6842 0.3070 C 0 0 0 0 0 0 0.2039 -4.4723 -1.4144 C 0 0 0 0 0 0 2.2834 -0.1767 0.0309 C 0 0 0 0 0 0 2.2780 1.1611 -0.4331 C 0 0 0 0 0 0 3.4800 1.8846 -0.5668 C 0 0 0 0 0 0 4.7172 1.2881 -0.2460 C 0 0 0 0 0 0 4.7313 -0.0488 0.2040 C 0 0 0 0 0 0 3.5299 -0.7735 0.3386 C 0 0 0 0 0 0 5.9996 2.0650 -0.3809 C 0 0 0 0 0 0 7.0767 1.5013 -0.0838 O 0 0 0 0 0 0 -3.5036 0.3696 -1.5923 C 0 0 0 0 0 0 -4.8663 0.9609 -1.1776 C 0 0 0 0 0 0 -4.7352 2.3041 -0.4619 C 0 0 0 0 0 0 -3.9165 2.2097 0.8420 C 0 0 0 0 0 0 -4.7824 1.5925 1.9590 C 0 0 0 0 0 0 -3.5489 3.6553 1.2447 C 0 0 0 0 0 0 -2.9849 1.0874 -2.8549 C 0 0 0 0 0 0 -3.7448 -1.1182 -1.9338 C 0 0 0 0 0 0 5.9438 3.2492 -0.7822 O 0 5 0 0 0 0 1.4099 1.2930 2.3901 H 0 0 0 0 0 0 0.1163 1.1650 3.5799 H 0 0 0 0 0 0 0.8857 -0.2943 2.9706 H 0 0 0 0 0 0 -1.8122 1.9721 2.5525 H 0 0 0 0 0 0 -1.0564 -0.8157 -1.4578 H 0 0 0 0 0 0 0.5352 -4.6724 2.0644 H 0 0 0 0 0 0 0.7355 -5.9974 0.9194 H 0 0 0 0 0 0 1.8187 -4.6175 0.8648 H 0 0 0 0 0 0 -2.3181 -4.1688 -0.3499 H 0 0 0 0 0 0 -1.7212 -5.7554 0.1357 H 0 0 0 0 0 0 -1.9213 -4.4772 1.3332 H 0 0 0 0 0 0 1.2289 -4.1675 -1.6275 H 0 0 0 0 0 0 0.1245 -5.5309 -1.6604 H 0 0 0 0 0 0 -0.4485 -3.9207 -2.0914 H 0 0 0 0 0 0 1.3507 1.6523 -0.6885 H 0 0 0 0 0 0 3.4685 2.9076 -0.9159 H 0 0 0 0 0 0 5.6793 -0.5081 0.4466 H 0 0 0 0 0 0 3.5751 -1.7935 0.6903 H 0 0 0 0 0 0 -5.5186 1.0599 -2.0457 H 0 0 0 0 0 0 -5.3763 0.2682 -0.5081 H 0 0 0 0 0 0 -4.2549 3.0058 -1.1442 H 0 0 0 0 0 0 -5.7227 2.7214 -0.2630 H 0 0 0 0 0 0 -4.2546 1.5845 2.9130 H 0 0 0 0 0 0 -5.7081 2.1493 2.1046 H 0 0 0 0 0 0 -5.0474 0.5589 1.7368 H 0 0 0 0 0 0 -2.8644 4.1016 0.5220 H 0 0 0 0 0 0 -4.4345 4.2894 1.2921 H 0 0 0 0 0 0 -3.0722 3.7136 2.2222 H 0 0 0 0 0 0 -2.0587 0.6392 -3.2158 H 0 0 0 0 0 0 -3.7066 1.0401 -3.6704 H 0 0 0 0 0 0 -2.7711 2.1384 -2.6609 H 0 0 0 0 0 0 -4.0271 -1.6838 -1.0448 H 0 0 0 0 0 0 -4.5458 -1.2313 -2.6645 H 0 0 0 0 0 0 -2.8659 -1.6021 -2.3584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 29 62 1 0 0 0 30 63 1 0 0 0 30 64 1 0 0 0 30 65 1 0 0 0 M CHG 1 31 -1 M END > ZINC04632538 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 14.458 > 5.10673e-05 > 1 $$$$ ZINC04147417 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 -5.9077 -0.6796 -1.1345 C 0 0 0 0 0 0 -5.3943 0.0575 0.0970 C 0 0 0 0 0 0 -6.2294 0.5560 1.0351 C 0 0 0 0 0 0 -7.7789 0.5011 1.0798 C 0 0 0 0 0 0 -8.3734 1.4792 0.5784 O 0 0 0 0 0 0 -3.9631 0.2465 0.2968 C 0 0 0 0 0 0 -3.0033 -0.1973 -0.5356 C 0 0 0 0 0 0 -1.5907 0.0233 -0.2778 C 0 0 0 0 0 0 -0.5564 -0.3814 -1.0472 C 0 0 0 0 0 0 -0.6963 -1.1339 -2.3648 C 0 0 0 0 0 0 0.8284 -0.0592 -0.6466 C 0 0 0 0 0 0 1.7496 -1.1098 -0.4718 C 0 0 0 0 0 0 3.0902 -0.8794 -0.0865 C 0 0 0 0 0 0 3.5063 0.4564 0.1741 C 0 0 0 0 0 0 2.5837 1.5104 -0.0282 C 0 0 0 0 0 0 1.2488 1.2732 -0.4336 C 0 0 0 0 0 0 0.3322 2.2827 -0.6487 O 0 0 0 0 0 0 0.6713 3.6068 -0.2687 C 0 0 0 0 0 0 4.9301 0.8008 0.6434 C 0 0 0 0 0 0 5.6974 -0.4536 1.1088 C 0 0 0 0 0 0 5.5061 -1.6464 0.1743 C 0 0 0 0 0 0 4.0322 -2.0855 0.0614 C 0 0 0 0 0 0 3.6261 -2.8830 1.3173 C 0 0 0 0 0 0 3.9367 -3.0186 -1.1665 C 0 0 0 0 0 0 5.6881 1.4743 -0.5187 C 0 0 0 0 0 0 4.9008 1.7743 1.8432 C 0 0 0 0 0 0 -8.2727 -0.4887 1.6612 O 0 5 0 0 0 0 -5.5796 -0.1717 -2.0409 H 0 0 0 0 0 0 -5.5283 -1.7009 -1.1463 H 0 0 0 0 0 0 -6.9957 -0.7350 -1.1680 H 0 0 0 0 0 0 -5.8004 1.0668 1.8811 H 0 0 0 0 0 0 -3.6509 0.7840 1.1807 H 0 0 0 0 0 0 -3.3095 -0.7331 -1.4178 H 0 0 0 0 0 0 -1.3429 0.5665 0.6234 H 0 0 0 0 0 0 -0.2316 -0.5553 -3.1633 H 0 0 0 0 0 0 -0.1958 -2.0999 -2.3124 H 0 0 0 0 0 0 -1.7265 -1.3197 -2.6573 H 0 0 0 0 0 0 1.3998 -2.1181 -0.6248 H 0 0 0 0 0 0 2.9210 2.5208 0.1245 H 0 0 0 0 0 0 1.4839 3.9999 -0.8806 H 0 0 0 0 0 0 -0.1940 4.2530 -0.4161 H 0 0 0 0 0 0 0.9483 3.6622 0.7849 H 0 0 0 0 0 0 6.7592 -0.2319 1.2206 H 0 0 0 0 0 0 5.3555 -0.7437 2.1025 H 0 0 0 0 0 0 5.8820 -1.3700 -0.8109 H 0 0 0 0 0 0 6.1282 -2.4809 0.4994 H 0 0 0 0 0 0 2.6112 -3.2724 1.2310 H 0 0 0 0 0 0 4.2861 -3.7343 1.4847 H 0 0 0 0 0 0 3.6500 -2.2633 2.2135 H 0 0 0 0 0 0 4.1317 -2.4735 -2.0908 H 0 0 0 0 0 0 4.6640 -3.8285 -1.1037 H 0 0 0 0 0 0 2.9588 -3.4881 -1.2654 H 0 0 0 0 0 0 5.2111 2.4077 -0.8186 H 0 0 0 0 0 0 6.7167 1.7095 -0.2450 H 0 0 0 0 0 0 5.7176 0.8368 -1.4021 H 0 0 0 0 0 0 4.2978 1.3735 2.6591 H 0 0 0 0 0 0 5.9039 1.9488 2.2335 H 0 0 0 0 0 0 4.4945 2.7518 1.5875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 M CHG 1 27 -1 M END > ZINC04147417 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 7.33341 > 6.00139e-05 > 1 $$$$ ZINC04147418 3D Structure written by MMmdl. 61 62 0 0 1 0 999 V2000 0.5731 -4.2587 0.0310 C 0 0 0 0 0 0 -0.6903 -3.4006 0.1124 C 0 0 0 0 0 0 -0.4199 -2.1645 -0.5286 O 0 0 0 0 0 0 -1.3157 -1.1271 -0.3720 C 0 0 0 0 0 0 -2.6520 -1.3201 0.0491 C 0 0 0 0 0 0 -3.5577 -0.2420 0.1893 C 0 0 0 0 0 0 -3.1219 1.0691 -0.1530 C 0 0 0 0 0 0 -1.7797 1.2552 -0.5570 C 0 0 0 0 0 0 -0.8750 0.1818 -0.6711 C 0 0 0 0 0 0 0.5158 0.4538 -1.0912 C 0 0 0 0 0 0 1.5445 0.0468 -0.3153 C 0 0 0 0 0 0 2.9611 0.2161 -0.5891 C 0 0 0 0 0 0 3.9118 -0.2359 0.2492 C 0 0 0 0 0 0 5.3470 -0.0998 0.0357 C 0 0 0 0 0 0 6.1714 -0.6032 0.9806 C 0 0 0 0 0 0 7.7221 -0.6004 1.0141 C 0 0 0 0 0 0 8.2538 0.3897 1.5603 O 0 0 0 0 0 0 5.8758 0.5894 -1.2168 C 0 0 0 0 0 0 0.6683 1.1576 -2.4342 C 0 0 0 0 0 0 -4.0448 2.2963 -0.0747 C 0 0 0 0 0 0 -5.5248 1.8879 0.0693 C 0 0 0 0 0 0 -5.7308 0.7560 1.0737 C 0 0 0 0 0 0 -4.9849 -0.5357 0.6813 C 0 0 0 0 0 0 -5.7570 -1.2647 -0.4372 C 0 0 0 0 0 0 -4.9665 -1.4374 1.9361 C 0 0 0 0 0 0 -3.6213 3.1612 1.1299 C 0 0 0 0 0 0 -3.9403 3.1528 -1.3565 C 0 0 0 0 0 0 8.2788 -1.6144 0.5412 O 0 5 0 0 0 0 0.8566 -4.4376 -1.0063 H 0 0 0 0 0 0 1.4114 -3.7624 0.5216 H 0 0 0 0 0 0 0.4254 -5.2249 0.5127 H 0 0 0 0 0 0 -1.5167 -3.9113 -0.3832 H 0 0 0 0 0 0 -0.9597 -3.2425 1.1581 H 0 0 0 0 0 0 -3.0012 -2.3165 0.2580 H 0 0 0 0 0 0 -1.4159 2.2471 -0.7712 H 0 0 0 0 0 0 1.2888 -0.4577 0.6059 H 0 0 0 0 0 0 3.2774 0.7182 -1.4874 H 0 0 0 0 0 0 3.5886 -0.7390 1.1491 H 0 0 0 0 0 0 5.7315 -1.0783 1.8416 H 0 0 0 0 0 0 5.5256 1.6205 -1.2545 H 0 0 0 0 0 0 6.9647 0.6129 -1.2555 H 0 0 0 0 0 0 5.5293 0.0673 -2.1081 H 0 0 0 0 0 0 0.2000 2.1406 -2.4112 H 0 0 0 0 0 0 1.7016 1.3000 -2.7399 H 0 0 0 0 0 0 0.1792 0.5679 -3.2096 H 0 0 0 0 0 0 -5.9092 1.5593 -0.8964 H 0 0 0 0 0 0 -6.1326 2.7500 0.3461 H 0 0 0 0 0 0 -6.7955 0.5578 1.2018 H 0 0 0 0 0 0 -5.3804 1.0991 2.0473 H 0 0 0 0 0 0 -5.2954 -2.2214 -0.6826 H 0 0 0 0 0 0 -6.7883 -1.4672 -0.1478 H 0 0 0 0 0 0 -5.7794 -0.6801 -1.3568 H 0 0 0 0 0 0 -4.3550 -0.9986 2.7258 H 0 0 0 0 0 0 -5.9708 -1.5737 2.3381 H 0 0 0 0 0 0 -4.5753 -2.4341 1.7371 H 0 0 0 0 0 0 -2.6009 3.5287 1.0173 H 0 0 0 0 0 0 -4.2673 4.0312 1.2481 H 0 0 0 0 0 0 -3.6511 2.5966 2.0616 H 0 0 0 0 0 0 -4.1472 2.5563 -2.2459 H 0 0 0 0 0 0 -4.6551 3.9759 -1.3401 H 0 0 0 0 0 0 -2.9559 3.6005 -1.4866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 27 61 1 0 0 0 M CHG 1 28 -1 M END > ZINC04147418 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 5.08964 > 6.34938e-05 > 1 $$$$ ZINC03834067 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 0.2506 1.3618 -2.4802 C 0 0 0 0 0 0 1.1592 0.6906 -1.4589 C 0 0 0 0 0 0 2.5244 1.0382 -1.4539 C 0 0 0 0 0 0 3.4426 0.4606 -0.5467 C 0 0 0 0 0 0 2.9775 -0.5383 0.3535 C 0 0 0 0 0 0 1.6005 -0.8619 0.3580 C 0 0 0 0 0 0 0.6764 -0.2612 -0.5237 C 0 0 0 0 0 0 -0.7555 -0.6638 -0.4238 C 0 0 0 0 0 0 -1.0296 -1.9114 -0.4789 N 0 0 0 0 0 0 -2.3889 -2.2038 -0.3002 O 0 0 0 0 0 0 -2.5517 -3.6066 -0.3713 C 0 0 0 0 0 0 -4.0208 -3.9203 -0.1899 C 0 0 0 0 0 0 -4.6280 -3.9438 1.1938 C 0 0 0 0 0 0 -4.4706 -5.2293 0.4196 C 0 0 0 0 0 0 -1.7588 0.4281 -0.2492 C 0 0 0 0 0 0 -1.5307 1.4479 0.7035 C 0 0 0 0 0 0 -2.4304 2.5248 0.8353 C 0 0 0 0 0 0 -3.5775 2.6067 0.0177 C 0 0 0 0 0 0 -3.8161 1.5843 -0.9253 C 0 0 0 0 0 0 -2.9162 0.5074 -1.0584 C 0 0 0 0 0 0 -4.5260 3.7690 0.1447 C 0 0 0 0 0 0 -5.5248 3.8144 -0.6082 O 0 0 0 0 0 0 3.9068 -1.2583 1.3441 C 0 0 0 0 0 0 5.3930 -1.0206 1.0077 C 0 0 0 0 0 0 5.6931 0.4337 0.6500 C 0 0 0 0 0 0 4.9099 0.9193 -0.5868 C 0 0 0 0 0 0 5.5679 0.3721 -1.8697 C 0 0 0 0 0 0 5.0094 2.4611 -0.6008 C 0 0 0 0 0 0 3.6055 -0.7493 2.7685 C 0 0 0 0 0 0 3.6788 -2.7861 1.3086 C 0 0 0 0 0 0 -4.2780 4.6558 0.9926 O 0 5 0 0 0 0 -0.3476 2.1409 -2.0052 H 0 0 0 0 0 0 0.8257 1.8273 -3.2803 H 0 0 0 0 0 0 -0.4251 0.6414 -2.9421 H 0 0 0 0 0 0 2.8672 1.7687 -2.1696 H 0 0 0 0 0 0 1.2229 -1.5843 1.0655 H 0 0 0 0 0 0 -2.2213 -3.9869 -1.3394 H 0 0 0 0 0 0 -1.9669 -4.1004 0.4071 H 0 0 0 0 0 0 -4.6533 -3.5051 -0.9725 H 0 0 0 0 0 0 -3.9593 -3.7666 2.0341 H 0 0 0 0 0 0 -5.6288 -3.5303 1.3019 H 0 0 0 0 0 0 -5.3715 -5.6865 0.0158 H 0 0 0 0 0 0 -3.7035 -5.9249 0.7539 H 0 0 0 0 0 0 -0.6532 1.4188 1.3320 H 0 0 0 0 0 0 -2.2481 3.3066 1.5590 H 0 0 0 0 0 0 -4.6969 1.6431 -1.5488 H 0 0 0 0 0 0 -3.1137 -0.2590 -1.7928 H 0 0 0 0 0 0 6.0269 -1.3417 1.8348 H 0 0 0 0 0 0 5.6806 -1.6445 0.1615 H 0 0 0 0 0 0 5.4385 1.0537 1.5098 H 0 0 0 0 0 0 6.7646 0.5701 0.5006 H 0 0 0 0 0 0 5.0809 0.7620 -2.7638 H 0 0 0 0 0 0 6.6216 0.6451 -1.9290 H 0 0 0 0 0 0 5.5025 -0.7144 -1.9229 H 0 0 0 0 0 0 4.4784 2.8963 0.2470 H 0 0 0 0 0 0 6.0469 2.7906 -0.5413 H 0 0 0 0 0 0 4.5946 2.9038 -1.5053 H 0 0 0 0 0 0 2.5802 -0.9741 3.0636 H 0 0 0 0 0 0 4.2629 -1.2073 3.5075 H 0 0 0 0 0 0 3.7243 0.3316 2.8430 H 0 0 0 0 0 0 3.7964 -3.1773 0.2972 H 0 0 0 0 0 0 4.3933 -3.3065 1.9469 H 0 0 0 0 0 0 2.6870 -3.0736 1.6551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 14 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 42 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 M CHG 1 31 -1 M END > ZINC03834067 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 41.7223 > 4.4767e-05 > 1 $$$$