ZINC04631167 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.2306 3.7380 1.4385 C 0 0 0 0 0 0 1.4239 3.0034 2.3272 C 0 0 0 0 0 0 1.0870 1.6713 2.0246 C 0 0 0 0 0 0 1.5608 1.0824 0.8358 C 0 0 0 0 0 0 2.3789 1.8075 -0.0772 C 0 0 0 0 0 0 2.7017 3.1448 0.2499 C 0 0 0 0 0 0 2.6868 0.9433 -1.1724 C 0 0 0 0 0 0 2.0658 -0.2550 -0.9281 C 0 0 0 0 0 0 1.3873 -0.1875 0.2998 N 0 0 0 0 0 0 0.6307 -1.2446 0.9677 C 0 0 0 0 0 0 -0.8748 -1.0529 0.8335 C 0 0 0 0 0 0 -1.7111 -1.2303 1.9546 C 0 0 0 0 0 0 -3.1044 -1.0693 1.8341 C 0 0 0 0 0 0 -3.6726 -0.7400 0.5874 C 0 0 0 0 0 0 -2.8452 -0.5636 -0.5476 C 0 0 0 0 0 0 -1.4487 -0.7127 -0.4098 C 0 0 0 0 0 0 -3.4276 -0.2387 -1.8838 C 0 3 0 0 0 0 -4.5789 -0.9164 -2.2074 N 0 0 0 0 0 0 2.0366 -1.4584 -1.7863 C 0 0 0 0 0 0 1.0408 -2.1638 -1.9117 O 0 0 0 0 0 0 3.1749 -1.7464 -2.3977 N 0 0 0 0 0 0 -2.8308 0.5995 -2.6500 N 0 0 0 0 0 0 2.4934 4.7612 1.6720 H 0 0 0 0 0 0 1.0687 3.4624 3.2400 H 0 0 0 0 0 0 0.4687 1.1062 2.7046 H 0 0 0 0 0 0 3.3226 3.7205 -0.4205 H 0 0 0 0 0 0 3.2796 1.2072 -2.0352 H 0 0 0 0 0 0 0.9110 -1.2411 2.0221 H 0 0 0 0 0 0 0.9179 -2.2278 0.5972 H 0 0 0 0 0 0 -1.2865 -1.4902 2.9152 H 0 0 0 0 0 0 -3.7338 -1.1998 2.7045 H 0 0 0 0 0 0 -4.7437 -0.6112 0.5224 H 0 0 0 0 0 0 -0.8104 -0.5718 -1.2708 H 0 0 0 0 0 0 -4.9395 -1.6391 -1.6018 H 0 0 0 0 0 0 -5.0637 -0.8666 -3.0880 H 0 0 0 0 0 0 3.9815 -1.1640 -2.2389 H 0 0 0 0 0 0 3.2220 -2.5695 -2.9758 H 0 0 0 0 0 0 -3.2998 0.7320 -3.5303 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M CHG 1 17 1 M END > ZINC04631167 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -40.6797 > 0.000190355 > 1 $$$$ ZINC04631097 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.3259 -2.4545 0.2951 C 0 0 0 0 0 0 -2.0403 -2.4046 0.8643 C 0 0 0 0 0 0 -1.3040 -1.2023 0.8637 C 0 0 0 0 0 0 -1.8740 -0.0439 0.2914 C 0 0 0 0 0 0 -3.1557 -0.0869 -0.3027 C 0 0 0 0 0 0 -3.8832 -1.3011 -0.2897 C 0 0 0 0 0 0 -3.7207 1.1357 -0.9486 C 0 3 0 0 0 0 -4.3901 0.9273 -2.1309 N 0 0 0 0 0 0 0.0933 -1.1748 1.4746 C 0 0 0 0 0 0 1.0588 -0.4628 0.6374 N 0 0 0 0 0 0 1.3879 0.8788 0.8001 C 0 0 0 0 0 0 0.9322 1.8547 1.7099 C 0 0 0 0 0 0 1.4259 3.1696 1.6271 C 0 0 0 0 0 0 2.3653 3.5017 0.6340 C 0 0 0 0 0 0 2.8233 2.5248 -0.2694 C 0 0 0 0 0 0 2.3486 1.1922 -0.2052 C 0 0 0 0 0 0 2.6039 0.0024 -0.9551 C 0 0 0 0 0 0 1.8115 -0.9856 -0.4269 C 0 0 0 0 0 0 1.6840 -2.3914 -0.8724 C 0 0 0 0 0 0 0.6347 -3.0194 -0.8177 O 0 0 0 0 0 0 2.8020 -2.9556 -1.3028 N 0 0 0 0 0 0 3.7349 2.8809 -1.2202 O 0 0 0 0 0 0 -3.5255 2.2825 -0.4076 N 0 0 0 0 0 0 -3.8766 -3.3858 0.3052 H 0 0 0 0 0 0 -1.6121 -3.3017 1.2918 H 0 0 0 0 0 0 -1.3171 0.8826 0.2904 H 0 0 0 0 0 0 -4.8749 -1.3641 -0.7146 H 0 0 0 0 0 0 -4.4221 0.0099 -2.5514 H 0 0 0 0 0 0 -4.7832 1.6416 -2.7213 H 0 0 0 0 0 0 0.0433 -0.6989 2.4540 H 0 0 0 0 0 0 0.4557 -2.1865 1.6621 H 0 0 0 0 0 0 0.2144 1.6035 2.4760 H 0 0 0 0 0 0 1.0921 3.9256 2.3248 H 0 0 0 0 0 0 2.7486 4.5112 0.5692 H 0 0 0 0 0 0 3.2801 -0.0869 -1.7911 H 0 0 0 0 0 0 3.6644 -2.4371 -1.2876 H 0 0 0 0 0 0 2.7693 -3.9207 -1.5901 H 0 0 0 0 0 0 4.0792 2.1518 -1.7120 H 0 0 0 0 0 0 -3.9311 3.0399 -0.9323 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 23 2 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M CHG 1 7 1 M END > ZINC04631097 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -37.177 > 7.01104e-05 > 1 $$$$ ZINC04631071 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.0754 3.0453 -0.5086 C 0 0 0 0 0 0 3.0608 2.3722 0.3948 C 0 0 0 0 0 0 2.6978 2.9794 1.6160 C 0 0 0 0 0 0 1.7610 2.3662 2.4680 C 0 0 0 0 0 0 1.1806 1.1393 2.1003 C 0 0 0 0 0 0 1.5432 0.5329 0.8822 C 0 0 0 0 0 0 2.4901 1.1355 0.0043 C 0 0 0 0 0 0 2.6345 0.2819 -1.1333 C 0 0 0 0 0 0 1.7961 -0.7872 -0.9474 C 0 0 0 0 0 0 1.1354 -0.6532 0.2843 N 0 0 0 0 0 0 0.1878 -1.5792 0.9010 C 0 0 0 0 0 0 -1.2529 -1.0985 0.7814 C 0 0 0 0 0 0 -2.1157 -1.1718 1.8941 C 0 0 0 0 0 0 -3.4521 -0.7425 1.7863 C 0 0 0 0 0 0 -3.9382 -0.2463 0.5603 C 0 0 0 0 0 0 -3.0843 -0.1716 -0.5662 C 0 0 0 0 0 0 -1.7427 -0.5909 -0.4406 C 0 0 0 0 0 0 -3.5845 0.3279 -1.8817 C 0 3 0 0 0 0 -4.8415 -0.1002 -2.2370 N 0 0 0 0 0 0 1.5446 -1.9188 -1.8646 C 0 0 0 0 0 0 0.4336 -2.4146 -2.0228 O 0 0 0 0 0 0 2.6117 -2.3874 -2.4924 N 0 0 0 0 0 0 -2.8337 1.0758 -2.6045 N 0 0 0 0 0 0 4.9555 2.4122 -0.6251 H 0 0 0 0 0 0 3.6465 3.2235 -1.4950 H 0 0 0 0 0 0 4.4004 4.0040 -0.1034 H 0 0 0 0 0 0 3.1414 3.9212 1.9101 H 0 0 0 0 0 0 1.4930 2.8380 3.4037 H 0 0 0 0 0 0 0.4620 0.6679 2.7526 H 0 0 0 0 0 0 3.2722 0.4714 -1.9833 H 0 0 0 0 0 0 0.4570 -1.6816 1.9534 H 0 0 0 0 0 0 0.2854 -2.5793 0.4807 H 0 0 0 0 0 0 -1.7551 -1.5575 2.8384 H 0 0 0 0 0 0 -4.1010 -0.7961 2.6505 H 0 0 0 0 0 0 -4.9647 0.0874 0.5054 H 0 0 0 0 0 0 -1.0831 -0.5293 -1.2949 H 0 0 0 0 0 0 -5.3373 -0.7716 -1.6693 H 0 0 0 0 0 0 -5.3016 0.0869 -3.1124 H 0 0 0 0 0 0 3.5129 -1.9775 -2.3059 H 0 0 0 0 0 0 2.5059 -3.1748 -3.1109 H 0 0 0 0 0 0 -3.2626 1.3410 -3.4752 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 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 23 2 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M CHG 1 18 1 M END > ZINC04631071 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -40.6459 > 0.000102458 > 1 $$$$ ZINC04631020 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.4036 -4.5609 -1.2397 C 0 0 0 0 0 0 0.1757 -3.8603 0.1026 C 0 0 0 0 0 0 -0.5151 -2.6433 -0.1188 O 0 0 0 0 0 0 -0.8708 -1.8879 0.9333 C 0 0 0 0 0 0 -0.6248 -2.1759 2.1044 O 0 0 0 0 0 0 -1.6748 -0.7139 0.5745 C 0 0 0 0 0 0 -2.7073 -0.1916 1.3082 C 0 0 0 0 0 0 -3.2005 0.9398 0.5917 C 0 0 0 0 0 0 -4.2406 1.8709 0.8151 C 0 0 0 0 0 0 -4.4892 2.9184 -0.0937 C 0 0 0 0 0 0 -3.6978 3.0570 -1.2482 C 0 0 0 0 0 0 -2.6540 2.1460 -1.4939 C 0 0 0 0 0 0 -2.4110 1.0945 -0.5855 C 0 0 0 0 0 0 -1.4577 0.0793 -0.5668 N 0 0 0 0 0 0 -0.3998 -0.0701 -1.5649 C 0 0 0 0 0 0 0.9693 0.2255 -0.9656 C 0 0 0 0 0 0 1.1834 1.4172 -0.2423 C 0 0 0 0 0 0 2.4337 1.6737 0.3520 C 0 0 0 0 0 0 3.4935 0.7441 0.2206 C 0 0 0 0 0 0 3.2751 -0.4441 -0.5166 C 0 0 0 0 0 0 2.0221 -0.7003 -1.1075 C 0 0 0 0 0 0 4.8232 1.0093 0.8548 C 0 3 0 0 0 0 5.2423 2.3187 0.8447 N 0 0 0 0 0 0 5.5058 0.0269 1.3183 N 0 0 0 0 0 0 -0.5448 -4.7815 -1.7307 H 0 0 0 0 0 0 0.9959 -3.9440 -1.9148 H 0 0 0 0 0 0 0.9309 -5.5046 -1.0989 H 0 0 0 0 0 0 1.1296 -3.6605 0.5927 H 0 0 0 0 0 0 -0.4063 -4.5026 0.7656 H 0 0 0 0 0 0 -3.0906 -0.5720 2.2439 H 0 0 0 0 0 0 -4.8564 1.7737 1.6971 H 0 0 0 0 0 0 -5.2945 3.6159 0.0946 H 0 0 0 0 0 0 -3.8970 3.8602 -1.9448 H 0 0 0 0 0 0 -2.0580 2.2607 -2.3848 H 0 0 0 0 0 0 -0.4480 -1.0656 -2.0057 H 0 0 0 0 0 0 -0.5694 0.6188 -2.3911 H 0 0 0 0 0 0 0.3734 2.1257 -0.1227 H 0 0 0 0 0 0 2.5508 2.5811 0.9271 H 0 0 0 0 0 0 4.0656 -1.1748 -0.6251 H 0 0 0 0 0 0 1.8641 -1.6185 -1.6570 H 0 0 0 0 0 0 4.6952 3.0395 0.3971 H 0 0 0 0 0 0 6.1167 2.6626 1.2069 H 0 0 0 0 0 0 6.3902 0.3108 1.7073 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 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 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 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M CHG 1 22 1 M END > ZINC04631020 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -1.53952 > 7.26538e-05 > 1 $$$$ ZINC04631021 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.8918 -3.8673 0.7262 C 0 0 0 0 0 0 2.4142 -3.0942 -0.5059 C 0 0 0 0 0 0 2.1153 -1.7615 -0.1301 O 0 0 0 0 0 0 1.6603 -0.9015 -1.0539 C 0 0 0 0 0 0 1.4670 -1.1827 -2.2370 O 0 0 0 0 0 0 1.4601 0.4554 -0.5373 C 0 0 0 0 0 0 1.7691 1.6252 -1.1792 C 0 0 0 0 0 0 1.3949 2.6910 -0.3059 C 0 0 0 0 0 0 1.4698 4.1006 -0.3839 C 0 0 0 0 0 0 0.9940 4.9145 0.6630 C 0 0 0 0 0 0 0.4307 4.3326 1.8130 C 0 0 0 0 0 0 0.3415 2.9322 1.9160 C 0 0 0 0 0 0 0.8237 2.1195 0.8695 C 0 0 0 0 0 0 0.8466 0.7384 0.6954 N 0 0 0 0 0 0 0.2826 -0.2236 1.6428 C 0 0 0 0 0 0 -0.8715 -1.0047 1.0250 C 0 0 0 0 0 0 -0.9628 -2.3983 1.2138 C 0 0 0 0 0 0 -1.9973 -3.1303 0.6018 C 0 0 0 0 0 0 -2.9407 -2.4741 -0.2137 C 0 0 0 0 0 0 -2.8626 -1.0744 -0.4110 C 0 0 0 0 0 0 -1.8363 -0.3463 0.2313 C 0 0 0 0 0 0 -3.8337 -0.3677 -1.3009 C 0 3 0 0 0 0 -4.1534 -1.0199 -2.4677 N 0 0 0 0 0 0 -4.2734 0.7881 -0.9605 N 0 0 0 0 0 0 3.7881 -3.4132 1.1500 H 0 0 0 0 0 0 2.1267 -3.8878 1.5021 H 0 0 0 0 0 0 3.1333 -4.8984 0.4673 H 0 0 0 0 0 0 1.5274 -3.5693 -0.9277 H 0 0 0 0 0 0 3.1874 -3.0973 -1.2758 H 0 0 0 0 0 0 2.2299 1.7272 -2.1511 H 0 0 0 0 0 0 1.9051 4.5606 -1.2589 H 0 0 0 0 0 0 1.0685 5.9913 0.5864 H 0 0 0 0 0 0 0.0734 4.9627 2.6167 H 0 0 0 0 0 0 -0.0868 2.4991 2.8060 H 0 0 0 0 0 0 -0.0858 0.2942 2.5274 H 0 0 0 0 0 0 1.0738 -0.8869 1.9941 H 0 0 0 0 0 0 -0.2327 -2.9129 1.8243 H 0 0 0 0 0 0 -2.0595 -4.1993 0.7578 H 0 0 0 0 0 0 -3.7274 -3.0581 -0.6702 H 0 0 0 0 0 0 -1.7667 0.7248 0.0902 H 0 0 0 0 0 0 -3.6846 -1.8755 -2.7280 H 0 0 0 0 0 0 -4.7340 -0.6558 -3.2053 H 0 0 0 0 0 0 -4.9064 1.1842 -1.6360 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 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 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 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M CHG 1 22 1 M END > ZINC04631021 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -3.68002 > 7.53684e-05 > 1 $$$$ ZINC04631063 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.9513 2.5751 0.9305 C 0 0 0 0 0 0 -2.3940 1.3561 0.2482 C 0 0 0 0 0 0 -3.1011 0.1248 0.0665 C 0 0 0 0 0 0 -4.3995 -0.3243 0.4057 C 0 0 0 0 0 0 -4.8308 -1.6274 0.0881 C 0 0 0 0 0 0 -3.9684 -2.5141 -0.5805 C 0 0 0 0 0 0 -2.6717 -2.0950 -0.9286 C 0 0 0 0 0 0 -2.2438 -0.7896 -0.6063 C 0 0 0 0 0 0 -1.0400 -0.1283 -0.8205 N 0 0 0 0 0 0 -1.1410 1.1817 -0.3082 C 0 0 0 0 0 0 -0.0285 2.1524 -0.3992 C 0 0 0 0 0 0 1.1542 1.8406 -0.5625 O 0 0 0 0 0 0 -0.4443 3.4233 -0.3032 O 0 0 0 0 0 0 0.4911 4.4818 -0.4039 C 0 0 0 0 0 0 0.0984 -0.7458 -1.4995 C 0 0 0 0 0 0 1.1085 -1.3261 -0.5168 C 0 0 0 0 0 0 0.7138 -2.2827 0.4422 C 0 0 0 0 0 0 1.6496 -2.8027 1.3552 C 0 0 0 0 0 0 2.9867 -2.3614 1.3233 C 0 0 0 0 0 0 3.3971 -1.4003 0.3683 C 0 0 0 0 0 0 2.4538 -0.9053 -0.5597 C 0 0 0 0 0 0 4.8026 -0.8956 0.3444 C 0 3 0 0 0 0 5.3736 -0.6711 1.5746 N 0 0 0 0 0 0 5.3745 -0.6701 -0.7817 N 0 0 0 0 0 0 -3.1515 3.3719 0.2136 H 0 0 0 0 0 0 -3.8890 2.3586 1.4421 H 0 0 0 0 0 0 -2.2623 2.9646 1.6802 H 0 0 0 0 0 0 -5.0755 0.3466 0.9141 H 0 0 0 0 0 0 -5.8299 -1.9456 0.3546 H 0 0 0 0 0 0 -4.3052 -3.5121 -0.8271 H 0 0 0 0 0 0 -2.0180 -2.7812 -1.4433 H 0 0 0 0 0 0 1.2404 4.4156 0.3858 H 0 0 0 0 0 0 0.9978 4.4622 -1.3696 H 0 0 0 0 0 0 -0.0213 5.4391 -0.3080 H 0 0 0 0 0 0 0.5597 -0.0222 -2.1719 H 0 0 0 0 0 0 -0.2578 -1.5451 -2.1493 H 0 0 0 0 0 0 -0.3126 -2.6207 0.4866 H 0 0 0 0 0 0 1.3321 -3.5391 2.0817 H 0 0 0 0 0 0 3.6872 -2.7802 2.0318 H 0 0 0 0 0 0 2.7545 -0.1709 -1.2954 H 0 0 0 0 0 0 4.8341 -0.7762 2.4214 H 0 0 0 0 0 0 6.2888 -0.2859 1.7398 H 0 0 0 0 0 0 6.3125 -0.3184 -0.6829 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M CHG 1 22 1 M END > ZINC04631063 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -0.28586 > 7.86141e-05 > 1 $$$$ ZINC04631056 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.6324 -3.9368 -1.2078 C 0 0 0 0 0 0 2.0478 -2.5528 -0.1098 S 0 0 0 0 0 0 1.1687 -1.2364 -0.9829 C 0 0 0 0 0 0 0.5130 -1.4240 -2.0089 O 0 0 0 0 0 0 1.3277 0.0862 -0.3811 C 0 0 0 0 0 0 1.9372 1.1796 -0.9365 C 0 0 0 0 0 0 1.8297 2.2398 0.0170 C 0 0 0 0 0 0 1.1191 1.7449 1.1523 C 0 0 0 0 0 0 0.7978 0.4182 0.8765 N 0 0 0 0 0 0 0.0217 -0.4509 1.7646 C 0 0 0 0 0 0 -1.2270 -1.0011 1.0847 C 0 0 0 0 0 0 -1.5857 -2.3529 1.2598 C 0 0 0 0 0 0 -2.6947 -2.8861 0.5769 C 0 0 0 0 0 0 -3.4415 -2.0745 -0.3000 C 0 0 0 0 0 0 -3.0933 -0.7150 -0.4847 C 0 0 0 0 0 0 -2.0020 -0.1806 0.2356 C 0 0 0 0 0 0 -3.8441 0.1467 -1.4473 C 0 3 0 0 0 0 -4.1772 -0.4480 -2.6405 N 0 0 0 0 0 0 0.8473 2.5711 2.2618 C 0 0 0 0 0 0 1.2807 3.9099 2.2573 C 0 0 0 0 0 0 1.9781 4.4165 1.1455 C 0 0 0 0 0 0 2.2521 3.5908 0.0401 C 0 0 0 0 0 0 2.9323 4.1111 -1.0222 O 0 0 0 0 0 0 -4.0952 1.3656 -1.1368 N 0 0 0 0 0 0 0.5531 -4.0841 -1.2501 H 0 0 0 0 0 0 1.9997 -3.7496 -2.2174 H 0 0 0 0 0 0 2.0912 -4.8552 -0.8418 H 0 0 0 0 0 0 2.4172 1.2329 -1.9021 H 0 0 0 0 0 0 -0.2861 0.1000 2.6527 H 0 0 0 0 0 0 0.6660 -1.2580 2.1155 H 0 0 0 0 0 0 -1.0034 -2.9913 1.9114 H 0 0 0 0 0 0 -2.9627 -3.9244 0.7223 H 0 0 0 0 0 0 -4.2866 -2.5081 -0.8162 H 0 0 0 0 0 0 -1.7265 0.8577 0.1021 H 0 0 0 0 0 0 -3.8377 -1.3713 -2.8685 H 0 0 0 0 0 0 -4.6150 0.0087 -3.4236 H 0 0 0 0 0 0 0.3161 2.1952 3.1226 H 0 0 0 0 0 0 1.0834 4.5522 3.1048 H 0 0 0 0 0 0 2.3133 5.4450 1.1417 H 0 0 0 0 0 0 3.2096 3.4630 -1.6509 H 0 0 0 0 0 0 -4.5893 1.8627 -1.8598 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 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 22 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 19 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 24 2 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M CHG 1 17 1 M END > ZINC04631056 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 1.5954 > 8.99801e-05 > 1 $$$$ ZINC04631039 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.2178 -4.3801 -0.4419 C 0 0 0 0 0 0 0.3750 -3.1475 -0.0728 O 0 0 0 0 0 0 0.5192 -2.1876 -0.9966 C 0 0 0 0 0 0 0.1567 -2.2842 -2.1691 O 0 0 0 0 0 0 1.2184 -0.9999 -0.4977 C 0 0 0 0 0 0 2.1788 -0.2816 -1.1593 C 0 0 0 0 0 0 2.5684 0.7874 -0.2956 C 0 0 0 0 0 0 3.5049 1.8421 -0.3932 C 0 0 0 0 0 0 3.6597 2.7771 0.6467 C 0 0 0 0 0 0 2.8794 2.6758 1.8120 C 0 0 0 0 0 0 1.9367 1.6376 1.9379 C 0 0 0 0 0 0 1.7861 0.7007 0.8948 C 0 0 0 0 0 0 0.9368 -0.3909 0.7373 N 0 0 0 0 0 0 -0.0890 -0.7878 1.7025 C 0 0 0 0 0 0 -1.4895 -0.6855 1.1083 C 0 0 0 0 0 0 -2.4245 -1.7174 1.3255 C 0 0 0 0 0 0 -3.7035 -1.6498 0.7423 C 0 0 0 0 0 0 -4.0517 -0.5545 -0.0729 C 0 0 0 0 0 0 -3.1234 0.4898 -0.3006 C 0 0 0 0 0 0 -1.8517 0.4238 0.3124 C 0 0 0 0 0 0 -3.4660 1.6426 -1.1894 C 0 3 0 0 0 0 -4.1642 1.3277 -2.3307 N 0 0 0 0 0 0 4.5583 3.7789 0.5220 F 0 0 0 0 0 0 -3.0685 2.8202 -0.8724 N 0 0 0 0 0 0 -1.2379 -4.2301 -0.7973 H 0 0 0 0 0 0 0.3577 -4.8677 -1.2301 H 0 0 0 0 0 0 -0.2509 -5.0490 0.4180 H 0 0 0 0 0 0 2.5845 -0.4938 -2.1382 H 0 0 0 0 0 0 4.1177 1.9384 -1.2764 H 0 0 0 0 0 0 3.0130 3.3987 2.6049 H 0 0 0 0 0 0 1.3491 1.5710 2.8397 H 0 0 0 0 0 0 -0.0414 -0.1491 2.5836 H 0 0 0 0 0 0 0.1234 -1.7978 2.0551 H 0 0 0 0 0 0 -2.1610 -2.5702 1.9374 H 0 0 0 0 0 0 -4.4147 -2.4456 0.9212 H 0 0 0 0 0 0 -5.0420 -0.5244 -0.5053 H 0 0 0 0 0 0 -1.1341 1.2175 0.1493 H 0 0 0 0 0 0 -4.3507 0.3665 -2.5769 H 0 0 0 0 0 0 -4.4170 1.9714 -3.0626 H 0 0 0 0 0 0 -3.3356 3.5210 -1.5445 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 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 24 2 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 24 40 1 0 0 0 M CHG 1 21 1 M END > ZINC04631039 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -7.77699 > 8.34523e-05 > 1 $$$$ ZINC04631019 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.5437 -4.9568 0.6820 C 0 0 0 0 0 0 0.5618 -4.0140 -0.5241 C 0 0 0 0 0 0 0.8932 -2.7080 -0.0869 O 0 0 0 0 0 0 0.9550 -1.7088 -0.9803 C 0 0 0 0 0 0 0.7340 -1.8332 -2.1851 O 0 0 0 0 0 0 1.3765 -0.4315 -0.3979 C 0 0 0 0 0 0 2.2318 0.4770 -0.9621 C 0 0 0 0 0 0 2.3435 1.5706 -0.0494 C 0 0 0 0 0 0 3.0707 2.7862 -0.0510 C 0 0 0 0 0 0 2.9579 3.6947 1.0223 C 0 0 0 0 0 0 2.1194 3.4078 2.1142 C 0 0 0 0 0 0 1.3860 2.2081 2.1378 C 0 0 0 0 0 0 1.5012 1.2962 1.0693 C 0 0 0 0 0 0 0.8914 0.0689 0.8225 N 0 0 0 0 0 0 -0.1118 -0.5453 1.6926 C 0 0 0 0 0 0 -1.4589 -0.6653 0.9896 C 0 0 0 0 0 0 -2.2019 -1.8591 1.0838 C 0 0 0 0 0 0 -3.4214 -1.9912 0.3937 C 0 0 0 0 0 0 -3.8995 -0.9335 -0.4053 C 0 0 0 0 0 0 -3.1646 0.2721 -0.5079 C 0 0 0 0 0 0 -1.9558 0.4032 0.2114 C 0 0 0 0 0 0 -3.6393 1.3908 -1.3782 C 0 3 0 0 0 0 -4.1588 1.0175 -2.5947 N 0 0 0 0 0 0 3.9852 3.1072 -1.2170 C 0 0 0 0 0 0 -3.5066 2.6014 -0.9757 N 0 0 0 0 0 0 1.5186 -4.9873 1.1695 H 0 0 0 0 0 0 -0.1918 -4.6402 1.4213 H 0 0 0 0 0 0 0.2942 -5.9729 0.3759 H 0 0 0 0 0 0 -0.4147 -4.0064 -1.0106 H 0 0 0 0 0 0 1.2931 -4.3556 -1.2584 H 0 0 0 0 0 0 2.7457 0.3810 -1.9073 H 0 0 0 0 0 0 3.5226 4.6176 1.0179 H 0 0 0 0 0 0 2.0461 4.1081 2.9354 H 0 0 0 0 0 0 0.7520 1.9984 2.9847 H 0 0 0 0 0 0 -0.2443 0.0539 2.5925 H 0 0 0 0 0 0 0.2525 -1.5152 2.0327 H 0 0 0 0 0 0 -1.8339 -2.6825 1.6813 H 0 0 0 0 0 0 -3.9851 -2.9110 0.4773 H 0 0 0 0 0 0 -4.8403 -1.0584 -0.9229 H 0 0 0 0 0 0 -1.3851 1.3206 0.1432 H 0 0 0 0 0 0 -4.1305 0.0544 -2.8964 H 0 0 0 0 0 0 -4.4583 1.6439 -3.3238 H 0 0 0 0 0 0 3.4214 3.1227 -2.1499 H 0 0 0 0 0 0 4.4663 4.0781 -1.0956 H 0 0 0 0 0 0 4.7671 2.3517 -1.3013 H 0 0 0 0 0 0 -3.8407 3.2779 -1.6425 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 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 32 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 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 25 2 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M CHG 1 22 1 M END > ZINC04631019 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -3.66917 > 6.67603e-05 > 1 $$$$ ZINC04631035 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.8247 2.5231 -1.2985 C 0 0 0 0 0 0 4.0084 1.4717 -0.8102 O 0 0 0 0 0 0 2.6956 1.6780 -0.6336 C 0 0 0 0 0 0 2.1548 2.7530 -0.8987 O 0 0 0 0 0 0 2.0007 0.4969 -0.1196 C 0 0 0 0 0 0 2.4030 -0.8832 -0.1806 C 0 0 0 0 0 0 3.5342 -1.5761 -0.6828 C 0 0 0 0 0 0 3.6394 -2.9781 -0.6001 C 0 0 0 0 0 0 2.6091 -3.7308 -0.0123 C 0 0 0 0 0 0 1.4700 -3.0763 0.4876 C 0 0 0 0 0 0 1.3676 -1.6721 0.4007 C 0 0 0 0 0 0 0.3630 -0.7993 0.7973 N 0 0 0 0 0 0 0.7738 0.5154 0.5175 C 0 0 0 0 0 0 -0.0485 1.6709 0.9100 C 0 0 0 0 0 0 -1.2613 1.7521 0.6991 O 0 0 0 0 0 0 0.6628 2.5837 1.5838 O 0 0 0 0 0 0 0.0403 3.7796 2.0146 C 0 0 0 0 0 0 -0.8852 -1.2279 1.4272 C 0 0 0 0 0 0 -2.0040 -1.3774 0.4041 C 0 0 0 0 0 0 -1.8984 -2.3138 -0.6458 C 0 0 0 0 0 0 -2.9145 -2.4146 -1.6140 C 0 0 0 0 0 0 -4.0367 -1.5657 -1.5499 C 0 0 0 0 0 0 -4.1550 -0.6211 -0.5025 C 0 0 0 0 0 0 -3.1485 -0.5581 0.4859 C 0 0 0 0 0 0 -5.3092 0.3242 -0.4486 C 0 3 0 0 0 0 -5.6895 0.8627 -1.6546 N 0 0 0 0 0 0 -5.8463 0.6030 0.6828 N 0 0 0 0 0 0 4.7964 3.3815 -0.6261 H 0 0 0 0 0 0 5.8581 2.1857 -1.3767 H 0 0 0 0 0 0 4.4951 2.8443 -2.2874 H 0 0 0 0 0 0 4.3419 -1.0216 -1.1368 H 0 0 0 0 0 0 4.5182 -3.4773 -0.9862 H 0 0 0 0 0 0 2.6958 -4.8070 0.0545 H 0 0 0 0 0 0 0.6841 -3.6616 0.9382 H 0 0 0 0 0 0 -0.7826 3.5670 2.6981 H 0 0 0 0 0 0 0.7636 4.4065 2.5358 H 0 0 0 0 0 0 -0.3469 4.3423 1.1641 H 0 0 0 0 0 0 -1.1591 -0.5249 2.2145 H 0 0 0 0 0 0 -0.7300 -2.1820 1.9314 H 0 0 0 0 0 0 -1.0301 -2.9536 -0.7220 H 0 0 0 0 0 0 -2.8199 -3.1389 -2.4123 H 0 0 0 0 0 0 -4.8015 -1.6578 -2.3080 H 0 0 0 0 0 0 -3.2298 0.1604 1.2908 H 0 0 0 0 0 0 -5.1490 0.6859 -2.4890 H 0 0 0 0 0 0 -6.3956 1.5671 -1.7898 H 0 0 0 0 0 0 -6.6044 1.2606 0.6051 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 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M CHG 1 25 1 M END > ZINC04631035 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -23.9581 > 8.13571e-05 > 1 $$$$ ZINC03815607 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.7653 -0.0958 2.2849 C 0 3 0 0 0 0 6.2187 -0.2502 0.9024 C 0 0 0 0 0 0 7.0801 -0.4519 -0.2021 C 0 0 0 0 0 0 6.5462 -0.6065 -1.4958 C 0 0 0 0 0 0 5.1539 -0.5635 -1.6975 C 0 0 0 0 0 0 4.2785 -0.3592 -0.6036 C 0 0 0 0 0 0 4.8230 -0.1976 0.6847 C 0 0 0 0 0 0 2.9077 -0.3018 -0.7081 O 0 0 0 0 0 0 2.3128 -0.6669 -1.9558 C 0 0 0 0 0 0 0.7897 -0.7161 -1.8119 C 0 0 0 0 0 0 0.1282 -1.3101 -2.6590 O 0 0 0 0 0 0 0.2776 -0.0700 -0.7506 N 0 0 0 0 0 0 -1.0727 0.0554 -0.3277 C 0 0 0 0 0 0 -1.3677 1.0762 0.6004 C 0 0 0 0 0 0 -2.6787 1.2432 1.0867 C 0 0 0 0 0 0 -3.7191 0.3982 0.6478 C 0 0 0 0 0 0 -3.4188 -0.6458 -0.2550 C 0 0 0 0 0 0 -2.1089 -0.8139 -0.7450 C 0 0 0 0 0 0 -5.1026 0.5735 1.2125 C 0 0 0 0 0 0 -5.2459 0.6220 2.4339 O 0 0 0 0 0 0 -6.1376 0.7094 0.3531 N 0 0 0 0 0 0 -6.0606 0.8692 -1.1107 C 0 0 0 0 0 0 -7.4778 1.1780 -1.5077 C 0 0 0 0 0 0 -8.2837 1.1817 -0.4515 C 0 0 0 0 0 0 -7.5248 0.8844 0.8120 C 0 0 0 0 0 0 7.8357 -0.8989 2.5993 N 0 0 0 0 0 0 6.1988 0.7214 3.0950 N 0 0 0 0 0 0 8.1540 -0.4733 -0.0790 H 0 0 0 0 0 0 7.2024 -0.7539 -2.3437 H 0 0 0 0 0 0 4.7827 -0.6819 -2.7059 H 0 0 0 0 0 0 4.1491 -0.0366 1.5156 H 0 0 0 0 0 0 2.6592 -1.6506 -2.2775 H 0 0 0 0 0 0 2.5649 0.0588 -2.7303 H 0 0 0 0 0 0 0.9680 0.4112 -0.1962 H 0 0 0 0 0 0 -0.5941 1.7434 0.9506 H 0 0 0 0 0 0 -2.8921 2.0236 1.8042 H 0 0 0 0 0 0 -4.1892 -1.3372 -0.5641 H 0 0 0 0 0 0 -1.9211 -1.6299 -1.4270 H 0 0 0 0 0 0 -5.3944 1.6870 -1.3896 H 0 0 0 0 0 0 -5.7379 -0.0452 -1.6073 H 0 0 0 0 0 0 -7.7739 1.3632 -2.5307 H 0 0 0 0 0 0 -9.3477 1.3719 -0.4650 H 0 0 0 0 0 0 -7.8982 -0.0236 1.2876 H 0 0 0 0 0 0 -7.6096 1.7143 1.5157 H 0 0 0 0 0 0 8.1851 -1.5876 1.9490 H 0 0 0 0 0 0 8.2940 -0.9457 3.4951 H 0 0 0 0 0 0 6.6312 0.7395 4.0048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 2 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M CHG 1 1 1 M END > ZINC03815607 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 22.8754 > 0.000130395 > 1 $$$$ ZINC03815591 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -6.2916 1.9428 0.3664 C 0 3 0 0 0 0 -5.0383 1.1406 0.2245 C 0 0 0 0 0 0 -4.9986 0.0322 -0.6524 C 0 0 0 0 0 0 -3.8309 -0.7477 -0.7626 C 0 0 0 0 0 0 -2.6803 -0.4247 -0.0131 C 0 0 0 0 0 0 -2.7131 0.6877 0.8585 C 0 0 0 0 0 0 -3.8819 1.4670 0.9737 C 0 0 0 0 0 0 -1.4623 -1.2997 -0.1094 C 0 0 0 0 0 0 -1.5679 -2.5000 -0.3462 O 0 0 0 0 0 0 -0.2948 -0.6818 0.0461 N 0 0 0 0 0 0 1.0073 -1.3030 0.1858 C 0 0 1 0 0 0 1.5592 -1.7521 -1.2036 C 0 0 0 0 0 0 1.8223 -0.7076 -2.1590 O 0 0 0 0 0 0 3.0968 -0.2144 -2.0762 C 0 0 0 0 0 0 4.1978 -0.9092 -2.6164 C 0 0 0 0 0 0 5.5084 -0.5028 -2.2915 C 0 0 0 0 0 0 5.7076 0.5270 -1.3470 C 0 0 0 0 0 0 4.5930 1.2015 -0.7971 C 0 0 0 0 0 0 3.3109 0.9359 -1.3064 C 0 0 0 0 0 0 4.7302 2.0869 0.3928 C 0 3 0 0 0 0 3.8888 1.8876 1.4482 N 0 0 0 0 0 0 1.8362 -0.3076 1.0125 C 0 0 0 0 0 0 1.4099 0.8696 1.1470 O 0 0 0 0 0 0 -6.5938 2.3536 1.6431 N 0 0 0 0 0 0 -7.0201 2.1635 -0.6662 N 0 0 0 0 0 0 5.6669 2.9623 0.4170 N 0 0 0 0 0 0 3.0066 -0.5735 1.3620 O 0 5 0 0 0 0 -5.8659 -0.2366 -1.2408 H 0 0 0 0 0 0 -3.8122 -1.6060 -1.4229 H 0 0 0 0 0 0 -1.8418 0.9389 1.4509 H 0 0 0 0 0 0 -3.8691 2.3174 1.6406 H 0 0 0 0 0 0 -0.2386 0.3016 0.2854 H 0 0 0 0 0 0 0.8974 -2.1930 0.8077 H 0 0 0 0 0 0 2.4540 -2.3564 -1.0420 H 0 0 0 0 0 0 0.8472 -2.4348 -1.6675 H 0 0 0 0 0 0 4.0367 -1.7782 -3.2390 H 0 0 0 0 0 0 6.3537 -1.0427 -2.6952 H 0 0 0 0 0 0 6.7076 0.7523 -1.0021 H 0 0 0 0 0 0 2.4522 1.4743 -0.9370 H 0 0 0 0 0 0 3.7783 0.8649 1.6147 H 0 0 0 0 0 0 2.8803 1.8529 1.2380 H 0 0 0 0 0 0 -6.0285 2.0641 2.4282 H 0 0 0 0 0 0 -7.4220 2.8528 1.9227 H 0 0 0 0 0 0 -7.8481 2.6968 -0.4576 H 0 0 0 0 0 0 5.6319 3.4343 1.3071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 2 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 26 2 0 0 0 21 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 25 44 1 0 0 0 26 45 1 0 0 0 M CHG 3 1 1 20 1 27 -1 M END > ZINC03815591 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 11_S_10_22_12_33 > -164.555 > 0.000130468 > 1 $$$$ ZINC01490749 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.8608 2.2397 0.3160 C 0 0 0 0 0 0 5.9948 2.1349 1.1766 C 0 0 0 0 0 0 5.8551 1.1278 2.0920 C 0 0 0 0 0 0 4.3437 0.2814 1.9351 S 0 0 0 0 0 0 3.8877 1.3119 0.5961 C 0 0 0 0 0 0 2.6368 1.1528 -0.0776 C 0 0 0 0 0 0 1.6553 0.2699 0.1755 C 0 0 0 0 0 0 0.1378 0.2407 -0.8044 S 0 0 0 0 0 0 -0.9959 0.2657 0.1324 O 0 0 0 0 0 0 0.2509 1.2727 -1.8430 O 0 0 0 0 0 0 0.0921 -1.2829 -1.6149 N 0 0 1 0 0 0 0.1259 -2.4974 -0.7870 C 0 0 0 0 0 0 -1.2480 -2.7762 -0.1366 C 0 0 0 0 0 0 -2.4165 -2.4120 -0.9564 N 0 0 0 0 0 0 -2.3282 -1.7852 -2.1540 C 0 0 0 0 0 0 -3.3052 -1.5415 -2.8572 O 0 0 0 0 0 0 -0.9399 -1.3814 -2.6587 C 0 0 0 0 0 0 -3.7079 -2.6029 -0.2834 C 0 0 0 0 0 0 -4.4176 -1.3254 0.0662 C 0 0 0 0 0 0 -5.7639 -1.0989 0.1941 C 0 0 0 0 0 0 -5.9291 0.2820 0.5608 C 0 0 0 0 0 0 -7.0328 1.1299 0.8268 C 0 0 0 0 0 0 -6.8673 2.4307 1.1609 N 0 0 0 0 0 0 -5.6319 2.9566 1.2421 C 0 0 0 0 0 0 -4.4759 2.2066 1.0003 C 0 0 0 0 0 0 -4.6395 0.8643 0.6578 C 0 0 0 0 0 0 -3.7497 -0.1449 0.3650 N 0 0 0 0 0 0 6.9589 0.6398 3.3133 Cl 0 0 0 0 0 0 4.8010 2.9823 -0.4668 H 0 0 0 0 0 0 6.8536 2.7850 1.0979 H 0 0 0 0 0 0 2.4747 1.8399 -0.8966 H 0 0 0 0 0 0 1.6974 -0.4594 0.9682 H 0 0 0 0 0 0 0.4032 -3.3387 -1.4244 H 0 0 0 0 0 0 0.9073 -2.4259 -0.0304 H 0 0 0 0 0 0 -1.3115 -3.8316 0.1320 H 0 0 0 0 0 0 -1.3158 -2.2251 0.8027 H 0 0 0 0 0 0 -1.0234 -0.4348 -3.1944 H 0 0 0 0 0 0 -0.6281 -2.1180 -3.3984 H 0 0 0 0 0 0 -4.3461 -3.1964 -0.9407 H 0 0 0 0 0 0 -3.5881 -3.2014 0.6204 H 0 0 0 0 0 0 -6.5644 -1.8072 0.0383 H 0 0 0 0 0 0 -8.0458 0.7609 0.7722 H 0 0 0 0 0 0 -5.5678 4.0016 1.5092 H 0 0 0 0 0 0 -3.4984 2.6552 1.0713 H 0 0 0 0 0 0 -2.7375 -0.0277 0.3280 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 M END > ZINC01490749 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -78.1864 > 8.40769e-05 > 1 $$$$ ZINC03815610 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.2182 -3.1700 -0.3146 C 0 0 0 0 0 0 1.1520 -1.6819 0.0701 C 0 0 2 0 0 0 -0.1431 -0.9931 -0.3632 C 0 0 0 0 0 0 -0.1299 -0.2643 -1.3571 O 0 0 0 0 0 0 -1.2203 -1.2360 0.4003 N 0 0 0 0 0 0 -2.5496 -0.7566 0.2529 C 0 0 0 0 0 0 -3.3781 -0.7755 1.3934 C 0 0 0 0 0 0 -4.7132 -0.3348 1.3177 C 0 0 0 0 0 0 -5.2561 0.1182 0.0924 C 0 0 0 0 0 0 -4.4225 0.1293 -1.0515 C 0 0 0 0 0 0 -3.0868 -0.3082 -0.9758 C 0 0 0 0 0 0 -6.6091 0.5903 0.0338 N 0 0 0 0 0 0 -7.1057 1.3579 1.1860 C 0 0 0 0 0 0 -8.2913 2.2613 0.8334 C 0 0 0 0 0 0 -9.2729 1.4285 0.2481 O 0 0 0 0 0 0 -8.8656 0.8860 -1.0080 C 0 0 0 0 0 0 -7.4647 0.2390 -0.9656 C 0 0 0 0 0 0 -7.1743 -0.5510 -1.8648 O 0 0 0 0 0 0 2.2744 -0.9497 -0.5010 N 0 0 0 0 0 0 3.4774 -0.8158 0.0579 C 0 0 0 0 0 0 3.7803 -1.3777 1.1057 O 0 0 0 0 0 0 4.2805 -0.0143 -0.6582 N 0 0 0 0 0 0 5.6215 0.3820 -0.3971 C 0 0 0 0 0 0 6.2591 0.2421 0.8608 C 0 0 0 0 0 0 7.5876 0.6757 1.0373 C 0 0 0 0 0 0 8.2899 1.2577 -0.0333 C 0 0 0 0 0 0 7.6615 1.4093 -1.2827 C 0 0 0 0 0 0 6.3333 0.9766 -1.4620 C 0 0 0 0 0 0 9.9158 1.7888 0.1852 Cl 0 0 0 0 0 0 2.1392 -3.6284 0.0480 H 0 0 0 0 0 0 0.3858 -3.7288 0.1141 H 0 0 0 0 0 0 1.1822 -3.3025 -1.3967 H 0 0 0 0 0 0 1.2100 -1.6032 1.1582 H 0 0 0 0 0 0 -1.0442 -1.7989 1.2168 H 0 0 0 0 0 0 -2.9965 -1.1232 2.3422 H 0 0 0 0 0 0 -5.3167 -0.3652 2.2126 H 0 0 0 0 0 0 -4.7997 0.4718 -2.0046 H 0 0 0 0 0 0 -2.4955 -0.2990 -1.8792 H 0 0 0 0 0 0 -7.4114 0.6573 1.9639 H 0 0 0 0 0 0 -6.3026 1.9683 1.6017 H 0 0 0 0 0 0 -8.6978 2.7265 1.7319 H 0 0 0 0 0 0 -8.0016 3.0637 0.1522 H 0 0 0 0 0 0 -9.5991 0.1447 -1.3263 H 0 0 0 0 0 0 -8.8612 1.6749 -1.7610 H 0 0 0 0 0 0 2.0213 -0.4161 -1.3206 H 0 0 0 0 0 0 3.8986 0.3240 -1.5243 H 0 0 0 0 0 0 5.7515 -0.1896 1.7102 H 0 0 0 0 0 0 8.0675 0.5627 1.9981 H 0 0 0 0 0 0 8.2011 1.8586 -2.1032 H 0 0 0 0 0 0 5.8708 1.1025 -2.4299 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 19 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 34 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 17 1 0 0 0 12 13 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 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03815610 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_19_3_1_33 > -2.57484 > 0.000110497 > 1 $$$$ ZINC03815611 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 2.9916 6.0562 -1.9528 C 0 0 0 0 0 0 2.0658 5.1908 -1.0909 C 0 0 0 0 0 0 2.2675 3.6876 -1.3410 C 0 0 0 0 0 0 1.3729 2.8858 -0.5003 N 0 0 0 0 0 0 0.1779 2.3954 -0.9212 C 0 0 0 0 0 0 -0.1974 2.5315 -2.0790 O 0 0 0 0 0 0 -0.5236 1.7594 0.0343 N 0 0 0 0 0 0 -1.7417 1.0314 -0.0454 C 0 0 0 0 0 0 -2.1092 0.2809 1.0903 C 0 0 0 0 0 0 -3.3005 -0.4688 1.1031 C 0 0 0 0 0 0 -4.1531 -0.4892 -0.0253 C 0 0 0 0 0 0 -3.7884 0.2765 -1.1585 C 0 0 0 0 0 0 -2.5982 1.0281 -1.1714 C 0 0 0 0 0 0 -5.3769 -1.2366 0.0083 N 0 0 0 0 0 0 -6.1183 -1.2599 1.2784 C 0 0 0 0 0 0 -7.6050 -1.5789 1.0946 C 0 0 0 0 0 0 -7.6708 -2.7998 0.3844 O 0 0 0 0 0 0 -7.1712 -2.6961 -0.9490 C 0 0 0 0 0 0 -5.7868 -2.0178 -1.0292 C 0 0 0 0 0 0 -5.1249 -2.1937 -2.0527 O 0 0 0 0 0 0 1.8003 2.7062 0.8530 N 0 0 0 0 0 0 2.4842 1.6397 1.2933 C 0 0 0 0 0 0 2.6968 1.5001 2.4888 O 0 0 0 0 0 0 2.8534 0.7809 0.3289 N 0 0 0 0 0 0 3.5033 -0.4775 0.4342 C 0 0 0 0 0 0 4.2083 -0.9081 1.5852 C 0 0 0 0 0 0 4.8367 -2.1685 1.6023 C 0 0 0 0 0 0 4.7734 -3.0063 0.4740 C 0 0 0 0 0 0 4.0829 -2.5816 -0.6757 C 0 0 0 0 0 0 3.4540 -1.3216 -0.6964 C 0 0 0 0 0 0 5.5440 -4.5486 0.4981 Cl 0 0 0 0 0 0 2.8254 7.1163 -1.7589 H 0 0 0 0 0 0 4.0407 5.8418 -1.7464 H 0 0 0 0 0 0 2.8163 5.8835 -3.0154 H 0 0 0 0 0 0 1.0292 5.4601 -1.3002 H 0 0 0 0 0 0 2.2399 5.4211 -0.0392 H 0 0 0 0 0 0 3.3036 3.4138 -1.1366 H 0 0 0 0 0 0 2.1075 3.4634 -2.3982 H 0 0 0 0 0 0 -0.0637 1.7448 0.9286 H 0 0 0 0 0 0 -1.4757 0.2656 1.9655 H 0 0 0 0 0 0 -3.5391 -1.0397 1.9880 H 0 0 0 0 0 0 -4.4198 0.2971 -2.0353 H 0 0 0 0 0 0 -2.3727 1.5940 -2.0624 H 0 0 0 0 0 0 -5.6705 -2.0134 1.9276 H 0 0 0 0 0 0 -6.0193 -0.2994 1.7861 H 0 0 0 0 0 0 -8.1272 -0.7847 0.5575 H 0 0 0 0 0 0 -8.0937 -1.6946 2.0625 H 0 0 0 0 0 0 -7.8735 -2.1250 -1.5572 H 0 0 0 0 0 0 -7.1124 -3.6949 -1.3821 H 0 0 0 0 0 0 1.4784 3.4439 1.4624 H 0 0 0 0 0 0 2.5712 1.0556 -0.5980 H 0 0 0 0 0 0 4.2888 -0.2897 2.4666 H 0 0 0 0 0 0 5.3709 -2.4924 2.4833 H 0 0 0 0 0 0 4.0364 -3.2248 -1.5421 H 0 0 0 0 0 0 2.9277 -1.0159 -1.5892 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 3 1 0 0 0 2 35 1 0 0 0 2 36 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 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03815611 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -7.84425 > 9.00384e-05 > 1 $$$$ ZINC03815598 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.1663 -7.0439 -0.0008 C 0 3 0 0 0 0 -0.6240 -5.7927 -0.6823 C 0 0 0 0 0 0 -0.7391 -5.7324 -2.0929 C 0 0 0 0 0 0 -1.1772 -4.5495 -2.7214 C 0 0 0 0 0 0 -1.5026 -3.4191 -1.9487 C 0 0 0 0 0 0 -1.3872 -3.4644 -0.5440 C 0 0 0 0 0 0 -0.9579 -4.6508 0.0830 C 0 0 0 0 0 0 -1.7277 -2.3815 0.2250 O 0 0 0 0 0 0 -1.0099 -1.2175 0.0885 C 0 0 0 0 0 0 0.4046 -1.1830 0.0974 C 0 0 0 0 0 0 1.0439 0.0693 -0.0136 C 0 0 0 0 0 0 0.2501 1.2310 -0.1117 C 0 0 0 0 0 0 -1.1572 1.0860 -0.0880 C 0 0 0 0 0 0 -1.7713 -0.1096 0.0025 N 0 0 0 0 0 0 -2.0179 2.1498 -0.2156 O 0 0 0 0 0 0 -1.8115 3.2652 0.5545 C 0 0 0 0 0 0 -1.9104 3.2023 1.9598 C 0 0 0 0 0 0 -1.7248 4.3628 2.7341 C 0 0 0 0 0 0 -1.4440 5.5931 2.1065 C 0 0 0 0 0 0 -1.3474 5.6709 0.6954 C 0 0 0 0 0 0 -1.5399 4.4978 -0.0714 C 0 0 0 0 0 0 -1.0560 6.9715 0.0150 C 0 3 0 0 0 0 -0.1664 7.8010 0.6557 N 0 0 0 0 0 0 0.8295 2.4524 -0.2312 F 0 0 0 0 0 0 2.5577 0.1659 -0.0188 C 0 0 0 0 0 0 1.1352 -2.3203 0.2183 F 0 0 0 0 0 0 0.8164 -7.7568 -0.6458 N 0 0 0 0 0 0 -0.6690 -7.3548 1.1374 N 0 0 0 0 0 0 -1.6019 7.2193 -1.1187 N 0 0 0 0 0 0 -0.5185 -6.5927 -2.7095 H 0 0 0 0 0 0 -1.2791 -4.5078 -3.7980 H 0 0 0 0 0 0 -1.8554 -2.5192 -2.4350 H 0 0 0 0 0 0 -0.8900 -4.6759 1.1625 H 0 0 0 0 0 0 -2.1433 2.2639 2.4454 H 0 0 0 0 0 0 -1.8130 4.3060 3.8112 H 0 0 0 0 0 0 -1.3294 6.4729 2.7245 H 0 0 0 0 0 0 -1.4833 4.5339 -1.1512 H 0 0 0 0 0 0 0.2955 7.5238 1.5092 H 0 0 0 0 0 0 0.1463 8.6989 0.3221 H 0 0 0 0 0 0 3.0062 -0.7322 -0.4442 H 0 0 0 0 0 0 2.8937 1.0180 -0.6101 H 0 0 0 0 0 0 2.9297 0.2859 0.9986 H 0 0 0 0 0 0 1.2338 -7.4265 -1.5033 H 0 0 0 0 0 0 1.2421 -8.6070 -0.3122 H 0 0 0 0 0 0 -0.2860 -8.2048 1.5200 H 0 0 0 0 0 0 -1.3320 8.1118 -1.5011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 2 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 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 29 2 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M CHG 2 1 1 22 1 M END > ZINC03815598 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -4.88185 > 8.14525e-05 > 1 $$$$ ZINC03815599 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.9431 -3.1120 -1.2222 C 0 3 0 0 0 0 -1.8767 -2.1817 -0.5233 C 0 0 0 0 0 0 -2.6302 -2.5945 0.6021 C 0 0 0 0 0 0 -3.4414 -1.6703 1.2928 C 0 0 0 0 0 0 -3.4938 -0.3260 0.8750 C 0 0 0 0 0 0 -2.7560 0.0869 -0.2533 C 0 0 0 0 0 0 -1.9746 -0.8445 -0.9620 C 0 0 0 0 0 0 -2.7642 1.4014 -0.6403 O 0 0 0 0 0 0 -1.7991 2.2148 -0.0990 C 0 0 0 0 0 0 -2.1613 3.4351 0.5035 C 0 0 0 0 0 0 -1.1442 4.2430 1.0502 C 0 0 0 0 0 0 0.1878 3.7866 0.9801 C 0 0 0 0 0 0 0.4469 2.5475 0.3600 C 0 0 0 0 0 0 -0.5221 1.7721 -0.1787 N 0 0 0 0 0 0 1.7354 2.0702 0.2857 O 0 0 0 0 0 0 1.9646 0.7390 0.5302 C 0 0 0 0 0 0 1.8634 0.2258 1.8399 C 0 0 0 0 0 0 2.1109 -1.1378 2.0868 C 0 0 0 0 0 0 2.4699 -1.9916 1.0257 C 0 0 0 0 0 0 2.5960 -1.4836 -0.2862 C 0 0 0 0 0 0 2.3284 -0.1169 -0.5293 C 0 0 0 0 0 0 2.9413 -2.4159 -1.4116 C 0 0 0 0 0 0 2.2111 -3.4022 -1.5762 O 0 0 0 0 0 0 4.0068 -2.1360 -2.1974 N 0 0 0 0 0 0 4.3029 -2.9649 -3.3679 C 0 0 0 0 0 0 4.9914 -1.0861 -1.9144 C 0 0 0 0 0 0 1.1986 4.5172 1.5087 F 0 0 0 0 0 0 -1.4766 5.5656 1.7133 C 0 0 0 0 0 0 -3.4616 3.8120 0.5661 F 0 0 0 0 0 0 -4.2278 0.5623 1.5550 N 0 0 0 0 0 0 -0.2223 -3.9480 -0.4119 N 0 0 0 0 0 0 -0.8073 -3.0341 -2.4948 N 0 0 0 0 0 0 -2.5968 -3.6177 0.9491 H 0 0 0 0 0 0 -4.0085 -1.9943 2.1550 H 0 0 0 0 0 0 -1.4029 -0.5007 -1.8133 H 0 0 0 0 0 0 1.6039 0.8833 2.6583 H 0 0 0 0 0 0 2.0433 -1.5194 3.0964 H 0 0 0 0 0 0 2.6804 -3.0329 1.2286 H 0 0 0 0 0 0 2.4000 0.2880 -1.5292 H 0 0 0 0 0 0 3.3966 -3.2231 -3.9182 H 0 0 0 0 0 0 4.9640 -2.4554 -4.0705 H 0 0 0 0 0 0 4.7887 -3.8924 -3.0616 H 0 0 0 0 0 0 5.1521 -0.9476 -0.8438 H 0 0 0 0 0 0 5.9663 -1.3260 -2.3414 H 0 0 0 0 0 0 4.6711 -0.1342 -2.3391 H 0 0 0 0 0 0 -1.6598 5.4168 2.7773 H 0 0 0 0 0 0 -0.6558 6.2748 1.6022 H 0 0 0 0 0 0 -2.3672 6.0121 1.2704 H 0 0 0 0 0 0 -4.3956 1.4815 1.1595 H 0 0 0 0 0 0 -4.9164 0.2664 2.2333 H 0 0 0 0 0 0 -0.2746 -3.8265 0.5867 H 0 0 0 0 0 0 0.7309 -4.1610 -0.6984 H 0 0 0 0 0 0 -0.1128 -3.6853 -2.8311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 2 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 M CHG 1 1 1 M END > ZINC03815599 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -27.1476 > 6.49042e-05 > 1 $$$$ ZINC04631143 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.7638 0.4697 0.1472 C 0 0 0 0 0 0 -4.9032 1.2199 0.9713 C 0 0 0 0 0 0 -3.8869 2.0073 0.3962 C 0 0 0 0 0 0 -3.7249 2.0466 -1.0059 C 0 0 0 0 0 0 -4.5911 1.2944 -1.8276 C 0 0 0 0 0 0 -5.6075 0.5072 -1.2517 C 0 0 0 0 0 0 -2.6286 2.9047 -1.6239 C 0 0 0 0 0 0 -1.2740 2.6304 -1.1461 N 0 0 0 0 0 0 -0.7283 1.4326 -0.9103 C 0 0 0 0 0 0 -1.2369 0.3655 -1.2451 O 0 0 0 0 0 0 0.5568 1.4743 -0.1821 C 0 0 0 0 0 0 1.6334 2.2955 -0.4011 C 0 0 0 0 0 0 2.6454 1.9187 0.5336 C 0 0 0 0 0 0 3.9599 2.3656 0.8019 C 0 0 0 0 0 0 4.7346 1.7795 1.8230 C 0 0 0 0 0 0 4.2080 0.7314 2.6003 C 0 0 0 0 0 0 2.9037 0.2663 2.3518 C 0 0 0 0 0 0 2.1333 0.8532 1.3287 C 0 0 0 0 0 0 0.8450 0.5954 0.8754 N 0 0 0 0 0 0 -0.0331 -0.4128 1.4701 C 0 0 0 0 0 0 0.4143 -1.8270 1.1271 C 0 0 0 0 0 0 0.6962 -2.7517 2.1537 C 0 0 0 0 0 0 1.1101 -4.0591 1.8369 C 0 0 0 0 0 0 1.2467 -4.4499 0.4901 C 0 0 0 0 0 0 0.9665 -3.5318 -0.5505 C 0 0 0 0 0 0 0.5463 -2.2252 -0.2194 C 0 0 0 0 0 0 1.1189 -3.9245 -1.9838 C 0 3 0 0 0 0 2.2238 -4.6899 -2.2723 N 0 0 0 0 0 0 0.2657 -3.5168 -2.8498 N 0 0 0 0 0 0 -6.5461 -0.1317 0.5876 H 0 0 0 0 0 0 -5.0266 1.1943 2.0445 H 0 0 0 0 0 0 -3.2328 2.5829 1.0346 H 0 0 0 0 0 0 -4.4794 1.3135 -2.9019 H 0 0 0 0 0 0 -6.2696 -0.0671 -1.8837 H 0 0 0 0 0 0 -2.8632 3.9517 -1.4291 H 0 0 0 0 0 0 -2.6376 2.7846 -2.7082 H 0 0 0 0 0 0 -0.7407 3.4230 -0.8255 H 0 0 0 0 0 0 1.7214 3.0707 -1.1477 H 0 0 0 0 0 0 4.3750 3.1748 0.2191 H 0 0 0 0 0 0 5.7354 2.1422 2.0168 H 0 0 0 0 0 0 4.8037 0.2914 3.3888 H 0 0 0 0 0 0 2.4967 -0.5342 2.9494 H 0 0 0 0 0 0 -0.0213 -0.2698 2.5517 H 0 0 0 0 0 0 -1.0708 -0.2677 1.1719 H 0 0 0 0 0 0 0.5916 -2.4634 3.1912 H 0 0 0 0 0 0 1.3155 -4.7616 2.6338 H 0 0 0 0 0 0 1.5497 -5.4643 0.2728 H 0 0 0 0 0 0 0.3269 -1.5180 -1.0067 H 0 0 0 0 0 0 2.9102 -4.8959 -1.5616 H 0 0 0 0 0 0 2.5048 -4.9962 -3.1889 H 0 0 0 0 0 0 0.4701 -3.8246 -3.7854 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 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 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M CHG 1 27 1 M END > ZINC04631143 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -23.2622 > 9.19564e-05 > 1 $$$$ ZINC04631140 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 7.3847 -0.1264 -1.1564 C 0 0 0 0 0 0 7.2809 -0.6500 0.1466 C 0 0 0 0 0 0 6.0404 -1.1173 0.6226 C 0 0 0 0 0 0 4.8977 -1.0611 -0.2031 C 0 0 0 0 0 0 5.0065 -0.5375 -1.5099 C 0 0 0 0 0 0 6.2477 -0.0712 -1.9851 C 0 0 0 0 0 0 3.5589 -1.5553 0.3099 C 0 0 0 0 0 0 2.5491 -0.5140 0.2205 N 0 0 0 0 0 0 1.2392 -0.7168 0.3669 C 0 0 0 0 0 0 0.7612 -1.8228 0.6044 O 0 0 0 0 0 0 0.4055 0.5048 0.2625 C 0 0 0 0 0 0 0.6026 1.5988 -0.5433 C 0 0 0 0 0 0 -0.4849 2.4963 -0.3106 C 0 0 0 0 0 0 -1.3352 1.9088 0.6707 C 0 0 0 0 0 0 -0.7800 0.6761 0.9983 N 0 0 0 0 0 0 -1.3640 -0.2484 1.9702 C 0 0 0 0 0 0 -2.2589 -1.2958 1.3154 C 0 0 0 0 0 0 -2.1239 -2.6520 1.6758 C 0 0 0 0 0 0 -2.9339 -3.6339 1.0765 C 0 0 0 0 0 0 -3.8829 -3.2671 0.1029 C 0 0 0 0 0 0 -4.0289 -1.9104 -0.2737 C 0 0 0 0 0 0 -3.2227 -0.9310 0.3498 C 0 0 0 0 0 0 -5.0105 -1.5104 -1.3266 C 0 3 0 0 0 0 -5.1009 -2.3556 -2.4069 N 0 0 0 0 0 0 -2.5015 2.5631 1.1175 C 0 0 0 0 0 0 -2.8451 3.8185 0.5832 C 0 0 0 0 0 0 -2.0255 4.4085 -0.3962 C 0 0 0 0 0 0 -0.8579 3.7575 -0.8353 C 0 0 0 0 0 0 -0.0844 4.3591 -1.7848 O 0 0 0 0 0 0 -5.6669 -0.4163 -1.1936 N 0 0 0 0 0 0 8.3380 0.2295 -1.5209 H 0 0 0 0 0 0 8.1552 -0.6942 0.7807 H 0 0 0 0 0 0 5.9746 -1.5168 1.6247 H 0 0 0 0 0 0 4.1410 -0.4992 -2.1553 H 0 0 0 0 0 0 6.3314 0.3256 -2.9869 H 0 0 0 0 0 0 3.6433 -1.8878 1.3459 H 0 0 0 0 0 0 3.2586 -2.4245 -0.2786 H 0 0 0 0 0 0 2.8738 0.4284 0.0730 H 0 0 0 0 0 0 1.4146 1.7557 -1.2368 H 0 0 0 0 0 0 -1.9499 0.3141 2.6973 H 0 0 0 0 0 0 -0.5665 -0.7202 2.5458 H 0 0 0 0 0 0 -1.3837 -2.9468 2.4080 H 0 0 0 0 0 0 -2.8168 -4.6698 1.3661 H 0 0 0 0 0 0 -4.4981 -4.0394 -0.3365 H 0 0 0 0 0 0 -3.3350 0.1073 0.0711 H 0 0 0 0 0 0 -4.4853 -3.1511 -2.4943 H 0 0 0 0 0 0 -5.6699 -2.2104 -3.2246 H 0 0 0 0 0 0 -3.1310 2.1168 1.8724 H 0 0 0 0 0 0 -3.7315 4.3358 0.9242 H 0 0 0 0 0 0 -2.2851 5.3751 -0.8070 H 0 0 0 0 0 0 0.7475 3.9347 -1.9266 H 0 0 0 0 0 0 -6.2857 -0.2315 -1.9660 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 28 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 30 2 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M CHG 1 23 1 M END > ZINC04631140 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -17.8197 > 0.000116169 > 1 $$$$ ZINC04631205 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 7.3101 -1.0730 -0.4459 C 0 0 0 0 0 0 7.3049 0.2564 -0.8990 C 0 0 0 0 0 0 6.0858 0.9525 -0.9356 C 0 0 0 0 0 0 4.9131 0.4036 -0.5572 N 0 0 0 0 0 0 4.9221 -0.8785 -0.1185 C 0 0 0 0 0 0 6.0930 -1.6525 -0.0480 C 0 0 0 0 0 0 3.5856 -1.4653 0.3061 C 0 0 0 0 0 0 2.5347 -0.4726 0.1978 N 0 0 0 0 0 0 1.2418 -0.6755 0.4269 C 0 0 0 0 0 0 0.8006 -1.7637 0.7872 O 0 0 0 0 0 0 0.3848 0.5229 0.2508 C 0 0 0 0 0 0 0.5715 1.5728 -0.6140 C 0 0 0 0 0 0 -0.5267 2.4687 -0.4358 C 0 0 0 0 0 0 -1.3759 1.9253 0.5712 C 0 0 0 0 0 0 -0.8096 0.7174 0.9670 N 0 0 0 0 0 0 -1.3941 -0.1628 1.9785 C 0 0 0 0 0 0 -2.2693 -1.2497 1.3628 C 0 0 0 0 0 0 -2.1040 -2.5914 1.7625 C 0 0 0 0 0 0 -2.8959 -3.6073 1.1966 C 0 0 0 0 0 0 -3.8566 -3.2896 0.2171 C 0 0 0 0 0 0 -4.0331 -1.9480 -0.1983 C 0 0 0 0 0 0 -3.2451 -0.9341 0.3921 C 0 0 0 0 0 0 -5.0267 -1.5988 -1.2579 C 0 3 0 0 0 0 -5.1004 -2.4742 -2.3150 N 0 0 0 0 0 0 -2.5520 2.5900 0.9758 C 0 0 0 0 0 0 -2.9058 3.8110 0.3727 C 0 0 0 0 0 0 -2.0869 4.3565 -0.6328 C 0 0 0 0 0 0 -0.9098 3.6956 -1.0296 C 0 0 0 0 0 0 -0.1355 4.2527 -2.0052 O 0 0 0 0 0 0 -5.7084 -0.5172 -1.1513 N 0 0 0 0 0 0 8.2306 -1.6372 -0.4036 H 0 0 0 0 0 0 8.2199 0.7376 -1.2123 H 0 0 0 0 0 0 6.0493 1.9759 -1.2787 H 0 0 0 0 0 0 6.0655 -2.6727 0.3072 H 0 0 0 0 0 0 3.6545 -1.8179 1.3362 H 0 0 0 0 0 0 3.3525 -2.3254 -0.3232 H 0 0 0 0 0 0 2.8774 0.4368 -0.0862 H 0 0 0 0 0 0 1.3886 1.7022 -1.3077 H 0 0 0 0 0 0 -1.9960 0.4290 2.6683 H 0 0 0 0 0 0 -0.5997 -0.5947 2.5885 H 0 0 0 0 0 0 -1.3538 -2.8481 2.4990 H 0 0 0 0 0 0 -2.7556 -4.6314 1.5161 H 0 0 0 0 0 0 -4.4573 -4.0871 -0.1966 H 0 0 0 0 0 0 -3.3802 0.0929 0.0833 H 0 0 0 0 0 0 -4.4653 -3.2560 -2.3843 H 0 0 0 0 0 0 -5.6720 -2.3616 -3.1361 H 0 0 0 0 0 0 -3.1805 2.1787 1.7509 H 0 0 0 0 0 0 -3.7994 4.3364 0.6810 H 0 0 0 0 0 0 -2.3537 5.2968 -1.0964 H 0 0 0 0 0 0 0.7018 3.8282 -2.1139 H 0 0 0 0 0 0 -6.3332 -0.3671 -1.9263 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 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 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 28 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 30 2 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M CHG 1 23 1 M END > ZINC04631205 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -72.895 > 0.000114983 > 1 $$$$ ZINC04631098 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.5841 -1.5806 0.6321 C 0 0 0 0 0 0 -3.8260 -0.6373 -0.0867 C 0 0 0 0 0 0 -2.6816 -1.0426 -0.8053 C 0 0 0 0 0 0 -2.3197 -2.4045 -0.8174 C 0 0 0 0 0 0 -3.0457 -3.3520 -0.0651 C 0 0 0 0 0 0 -4.1912 -2.9335 0.6530 C 0 0 0 0 0 0 -2.5759 -4.7667 -0.0095 C 0 3 0 0 0 0 -2.6137 -5.3519 1.2334 N 0 0 0 0 0 0 -1.8193 -0.0259 -1.5416 C 0 0 0 0 0 0 -1.2719 0.9802 -0.6346 N 0 0 0 0 0 0 -1.8542 2.2278 -0.4221 C 0 0 0 0 0 0 -3.0144 2.8316 -0.9495 C 0 0 0 0 0 0 -3.3730 4.1297 -0.5410 C 0 0 0 0 0 0 -2.5745 4.8188 0.3910 C 0 0 0 0 0 0 -1.4141 4.2144 0.9144 C 0 0 0 0 0 0 -1.0313 2.9112 0.5172 C 0 0 0 0 0 0 0.0584 2.0544 0.8522 C 0 0 0 0 0 0 -0.0970 0.8947 0.1356 C 0 0 0 0 0 0 0.7858 -0.2968 0.1470 C 0 0 0 0 0 0 0.3726 -1.4443 -0.0215 O 0 0 0 0 0 0 2.0803 -0.0181 0.3124 N 0 0 0 0 0 0 3.1507 -1.0044 0.3155 C 0 0 0 0 0 0 4.5311 -0.3353 0.4580 C 0 0 0 0 0 0 4.8274 0.6576 -0.6892 C 0 0 0 0 0 0 6.2164 1.3004 -0.5407 C 0 0 0 0 0 0 7.3183 0.2346 -0.4471 C 0 0 0 0 0 0 7.0353 -0.7515 0.6957 C 0 0 0 0 0 0 5.6476 -1.3954 0.5434 C 0 0 0 0 0 0 -0.6396 4.8875 1.8157 O 0 0 0 0 0 0 -2.1486 -5.3353 -1.0774 N 0 0 0 0 0 0 -5.4597 -1.2558 1.1785 H 0 0 0 0 0 0 -4.1212 0.4027 -0.0716 H 0 0 0 0 0 0 -1.4393 -2.7133 -1.3658 H 0 0 0 0 0 0 -4.7832 -3.6389 1.2188 H 0 0 0 0 0 0 -2.8506 -4.8050 2.0484 H 0 0 0 0 0 0 -2.2604 -6.2652 1.4654 H 0 0 0 0 0 0 -1.0024 -0.5118 -2.0762 H 0 0 0 0 0 0 -2.4195 0.4642 -2.3083 H 0 0 0 0 0 0 -3.6307 2.3114 -1.6664 H 0 0 0 0 0 0 -4.2598 4.6011 -0.9425 H 0 0 0 0 0 0 -2.8638 5.8154 0.6937 H 0 0 0 0 0 0 0.8443 2.3058 1.5486 H 0 0 0 0 0 0 2.3299 0.9536 0.4181 H 0 0 0 0 0 0 2.9844 -1.7017 1.1385 H 0 0 0 0 0 0 3.1075 -1.5878 -0.6064 H 0 0 0 0 0 0 4.5378 0.2227 1.3964 H 0 0 0 0 0 0 4.7691 0.1404 -1.6481 H 0 0 0 0 0 0 4.0767 1.4474 -0.7229 H 0 0 0 0 0 0 6.2380 1.9278 0.3516 H 0 0 0 0 0 0 6.4127 1.9626 -1.3851 H 0 0 0 0 0 0 8.2871 0.7127 -0.2956 H 0 0 0 0 0 0 7.3878 -0.3066 -1.3918 H 0 0 0 0 0 0 7.0971 -0.2309 1.6525 H 0 0 0 0 0 0 7.8049 -1.5243 0.7172 H 0 0 0 0 0 0 5.4661 -2.0641 1.3858 H 0 0 0 0 0 0 5.6359 -2.0190 -0.3518 H 0 0 0 0 0 0 -0.9443 5.7607 2.0099 H 0 0 0 0 0 0 -1.8437 -6.2818 -0.9224 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 30 2 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 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 29 57 1 0 0 0 30 58 1 0 0 0 M CHG 1 7 1 M END > ZINC04631098 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -11.6292 > 6.0333e-05 > 1 $$$$ ZINC03831899 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 8.1507 0.1619 0.6872 C 0 0 0 0 0 0 5.9119 -0.7943 1.0653 C 0 0 0 0 0 0 4.6473 -1.2892 0.3795 C 0 0 0 0 0 0 4.3494 -1.0097 -0.9041 C 0 0 0 0 0 0 5.3147 -0.2467 -1.6775 C 0 0 0 0 0 0 6.5608 -0.0052 -1.2268 C 0 0 0 0 0 0 3.0639 -1.5184 -1.5411 C 0 0 0 0 0 0 2.0034 -0.5180 -1.4811 N 0 0 0 0 0 0 1.2980 -0.2048 -0.3874 C 0 0 0 0 0 0 1.4934 -0.7675 0.6869 O 0 0 0 0 0 0 0.2758 0.8576 -0.5835 C 0 0 0 0 0 0 0.2226 1.7841 -1.5968 C 0 0 0 0 0 0 -0.8990 2.6287 -1.3462 C 0 0 0 0 0 0 -1.4678 3.7368 -2.0152 C 0 0 0 0 0 0 -2.6015 4.3954 -1.5001 C 0 0 0 0 0 0 -3.1875 3.9612 -0.2977 C 0 0 0 0 0 0 -2.6443 2.8573 0.3845 C 0 0 0 0 0 0 -1.5136 2.1944 -0.1380 C 0 0 0 0 0 0 -0.7927 1.0891 0.3067 N 0 0 0 0 0 0 -1.1583 0.3309 1.5031 C 0 0 0 0 0 0 -2.0608 -0.8457 1.1561 C 0 0 0 0 0 0 -1.5430 -2.1558 1.1210 C 0 0 0 0 0 0 -2.3835 -3.2428 0.8158 C 0 0 0 0 0 0 -3.7490 -3.0269 0.5424 C 0 0 0 0 0 0 -4.2851 -1.7166 0.5691 C 0 0 0 0 0 0 -3.4289 -0.6339 0.8794 C 0 0 0 0 0 0 -5.7356 -1.4710 0.2832 C 0 3 0 0 0 0 -6.2963 -2.2515 -0.6998 N 0 0 0 0 0 0 7.0116 -0.5681 0.0839 N 0 3 1 0 0 0 -6.3503 -0.5432 0.9212 N 0 0 0 0 0 0 8.4931 -0.3302 1.5991 H 0 0 0 0 0 0 8.9963 0.2018 -0.0015 H 0 0 0 0 0 0 7.8722 1.1868 0.9392 H 0 0 0 0 0 0 5.6684 0.1274 1.5972 H 0 0 0 0 0 0 6.2302 -1.5261 1.8095 H 0 0 0 0 0 0 3.9397 -1.8349 0.9915 H 0 0 0 0 0 0 5.0130 0.1667 -2.6313 H 0 0 0 0 0 0 7.2999 0.5693 -1.7706 H 0 0 0 0 0 0 2.7360 -2.4400 -1.0546 H 0 0 0 0 0 0 3.2499 -1.7733 -2.5853 H 0 0 0 0 0 0 1.7509 -0.0354 -2.3300 H 0 0 0 0 0 0 0.8982 1.8880 -2.4319 H 0 0 0 0 0 0 -1.0213 4.0934 -2.9321 H 0 0 0 0 0 0 -3.0136 5.2494 -2.0221 H 0 0 0 0 0 0 -4.0449 4.4857 0.1034 H 0 0 0 0 0 0 -3.0882 2.5481 1.3173 H 0 0 0 0 0 0 -1.6854 0.9887 2.1944 H 0 0 0 0 0 0 -0.2779 0.0158 2.0588 H 0 0 0 0 0 0 -0.4980 -2.3324 1.3391 H 0 0 0 0 0 0 -1.9764 -4.2452 0.8046 H 0 0 0 0 0 0 -4.3756 -3.8829 0.3348 H 0 0 0 0 0 0 -3.8270 0.3706 0.9111 H 0 0 0 0 0 0 -5.7457 -2.9138 -1.2256 H 0 0 0 0 0 0 -7.2477 -2.1932 -1.0264 H 0 0 0 0 0 0 7.3679 -1.4945 -0.1129 H 0 0 0 0 0 0 -7.3146 -0.4466 0.6454 H 0 0 0 0 0 0 1 29 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 29 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 29 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 30 2 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M CHG 2 27 1 29 1 M END > ZINC03831899 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 29_S_6_2_1_55 > 37.9833 > 9.48788e-05 > 1 $$$$ ZINC03815848 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.8363 -0.9248 -3.2700 C 0 0 0 0 0 0 3.2201 -1.0626 -1.8709 C 0 0 1 0 0 0 4.2667 -0.8326 -0.7843 C 0 0 0 0 0 0 4.7027 -1.8504 -0.0167 C 0 0 0 0 0 0 5.7071 -1.6679 1.1122 C 0 0 0 0 0 0 5.8608 0.6923 0.2861 C 0 0 0 0 0 0 4.7932 0.4967 -0.5108 C 0 0 0 0 0 0 7.3831 -0.1399 2.0769 C 0 0 0 0 0 0 2.0981 -0.1394 -1.7342 N 0 0 0 0 0 0 1.1294 -0.2281 -0.8134 C 0 0 0 0 0 0 1.1475 -1.0906 0.0611 O 0 0 0 0 0 0 0.0851 0.8278 -0.9097 C 0 0 0 0 0 0 -0.1518 1.6722 -1.9679 C 0 0 0 0 0 0 -1.2216 2.5378 -1.5944 C 0 0 0 0 0 0 -1.8978 3.6025 -2.2332 C 0 0 0 0 0 0 -2.9354 4.3001 -1.5842 C 0 0 0 0 0 0 -3.3164 3.9480 -0.2771 C 0 0 0 0 0 0 -2.6657 2.8859 0.3768 C 0 0 0 0 0 0 -1.6325 2.1836 -0.2786 C 0 0 0 0 0 0 -0.8506 1.0983 0.1097 N 0 0 0 0 0 0 -1.0265 0.4045 1.3859 C 0 0 0 0 0 0 -1.9899 -0.7719 1.2595 C 0 0 0 0 0 0 -1.5325 -2.0906 1.4567 C 0 0 0 0 0 0 -2.4221 -3.1764 1.3537 C 0 0 0 0 0 0 -3.7798 -2.9526 1.0515 C 0 0 0 0 0 0 -4.2577 -1.6358 0.8481 C 0 0 0 0 0 0 -3.3531 -0.5540 0.9601 C 0 0 0 0 0 0 -5.6978 -1.3814 0.5231 C 0 3 0 0 0 0 -6.2936 -2.2904 -0.3186 N 0 0 0 0 0 0 6.5751 -0.4776 0.8823 N 0 3 1 0 0 0 -6.2717 -0.3377 0.9994 N 0 0 0 0 0 0 3.0994 -1.1303 -4.0480 H 0 0 0 0 0 0 4.2339 0.0755 -3.4461 H 0 0 0 0 0 0 4.6537 -1.6335 -3.4101 H 0 0 0 0 0 0 2.8278 -2.0788 -1.7794 H 0 0 0 0 0 0 4.2970 -2.8446 -0.1517 H 0 0 0 0 0 0 5.1516 -1.5693 2.0469 H 0 0 0 0 0 0 6.3271 -2.5623 1.1931 H 0 0 0 0 0 0 6.2722 1.6658 0.5202 H 0 0 0 0 0 0 4.2946 1.3570 -0.9377 H 0 0 0 0 0 0 7.9450 -1.0070 2.4282 H 0 0 0 0 0 0 8.1034 0.6476 1.8494 H 0 0 0 0 0 0 6.7497 0.2080 2.8950 H 0 0 0 0 0 0 2.0009 0.5992 -2.4135 H 0 0 0 0 0 0 0.3677 1.7083 -2.9134 H 0 0 0 0 0 0 -1.6084 3.8954 -3.2321 H 0 0 0 0 0 0 -3.4312 5.1207 -2.0869 H 0 0 0 0 0 0 -4.1011 4.5008 0.2226 H 0 0 0 0 0 0 -2.9557 2.6340 1.3849 H 0 0 0 0 0 0 -1.4244 1.1047 2.1206 H 0 0 0 0 0 0 -0.0641 0.0992 1.7939 H 0 0 0 0 0 0 -0.4925 -2.2754 1.6900 H 0 0 0 0 0 0 -2.0569 -4.1820 1.5150 H 0 0 0 0 0 0 -4.4446 -3.8033 0.9983 H 0 0 0 0 0 0 -3.7122 0.4544 0.8142 H 0 0 0 0 0 0 -5.7701 -3.0496 -0.7285 H 0 0 0 0 0 0 -7.2423 -2.2478 -0.6551 H 0 0 0 0 0 0 7.2456 -0.7836 0.1888 H 0 0 0 0 0 0 -7.2323 -0.2487 0.7090 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 3 1 0 0 0 2 9 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 30 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 30 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 31 2 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 M CHG 2 28 1 30 1 M END > ZINC03815848 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_9_3_1_35 > 30_S_6_5_8_58 > 37.0769 > 0.000161213 > 1 $$$$ ZINC03815850 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 8.1861 2.0484 -0.1900 C 0 0 0 0 0 0 6.7818 0.6044 1.2309 C 0 0 0 0 0 0 5.4955 -0.2113 1.2824 C 0 0 0 0 0 0 4.5169 -0.1014 0.3627 C 0 0 0 0 0 0 4.7218 0.8247 -0.7405 C 0 0 0 0 0 0 5.9204 1.3851 -0.9929 C 0 0 0 0 0 0 3.2381 -0.9194 0.4668 C 0 0 0 0 0 0 2.0642 -0.0577 0.4656 N 0 0 0 0 0 0 0.8064 -0.4734 0.2818 C 0 0 0 0 0 0 0.5199 -1.6507 0.0720 O 0 0 0 0 0 0 -0.1922 0.6219 0.2811 C 0 0 0 0 0 0 -0.1690 1.7765 1.0233 C 0 0 0 0 0 0 -1.3168 2.5406 0.6532 C 0 0 0 0 0 0 -1.8319 3.7985 1.0426 C 0 0 0 0 0 0 -3.0100 4.3113 0.4696 C 0 0 0 0 0 0 -3.7005 3.5748 -0.5089 C 0 0 0 0 0 0 -3.2146 2.3161 -0.9112 C 0 0 0 0 0 0 -2.0378 1.8018 -0.3289 C 0 0 0 0 0 0 -1.3496 0.6059 -0.5174 N 0 0 0 0 0 0 -1.7882 -0.4449 -1.4349 C 0 0 0 0 0 0 -2.6712 -1.4826 -0.7490 C 0 0 0 0 0 0 -3.9004 -1.1076 -0.1662 C 0 0 0 0 0 0 -4.7259 -2.0705 0.4414 C 0 0 0 0 0 0 -4.3282 -3.4203 0.4746 C 0 0 0 0 0 0 -3.0952 -3.8154 -0.0981 C 0 0 0 0 0 0 -2.2780 -2.8377 -0.7137 C 0 0 0 0 0 0 -2.6614 -5.2467 -0.0575 C 0 3 0 0 0 0 -2.9701 -5.9336 1.0930 N 0 0 0 0 0 0 -3.4751 5.5185 0.8597 F 0 0 0 0 0 0 7.1109 1.0293 -0.1606 N 0 3 1 0 0 0 -2.0108 -5.7371 -1.0488 N 0 0 0 0 0 0 9.0623 1.7108 0.3663 H 0 0 0 0 0 0 8.5054 2.2483 -1.2143 H 0 0 0 0 0 0 7.8492 2.9899 0.2476 H 0 0 0 0 0 0 6.6588 1.4719 1.8823 H 0 0 0 0 0 0 7.6041 0.0103 1.6334 H 0 0 0 0 0 0 5.3714 -0.8666 2.1351 H 0 0 0 0 0 0 3.8807 1.0876 -1.3699 H 0 0 0 0 0 0 6.1040 2.0812 -1.8016 H 0 0 0 0 0 0 3.2328 -1.5272 1.3738 H 0 0 0 0 0 0 3.1920 -1.6115 -0.3770 H 0 0 0 0 0 0 2.1834 0.9311 0.6222 H 0 0 0 0 0 0 0.5705 2.0754 1.7506 H 0 0 0 0 0 0 -1.3211 4.3879 1.7883 H 0 0 0 0 0 0 -4.6019 3.9840 -0.9442 H 0 0 0 0 0 0 -3.7523 1.7609 -1.6639 H 0 0 0 0 0 0 -0.9233 -0.9097 -1.9082 H 0 0 0 0 0 0 -2.3508 0.0077 -2.2522 H 0 0 0 0 0 0 -4.2270 -0.0780 -0.1840 H 0 0 0 0 0 0 -5.6701 -1.7669 0.8747 H 0 0 0 0 0 0 -4.9924 -4.1412 0.9300 H 0 0 0 0 0 0 -1.3358 -3.1263 -1.1607 H 0 0 0 0 0 0 -3.4226 -5.4749 1.8701 H 0 0 0 0 0 0 -2.7558 -6.8991 1.2827 H 0 0 0 0 0 0 7.5201 0.2077 -0.5874 H 0 0 0 0 0 0 -1.7597 -6.7027 -0.9129 H 0 0 0 0 0 0 1 30 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 30 1 0 0 0 6 39 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 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 31 2 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M CHG 2 27 1 30 1 M END > ZINC03815850 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 30_S_6_2_1_55 > 37.6609 > 5.46861e-05 > 1 $$$$ ZINC04631069 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.2223 -0.4875 0.8409 C 0 0 0 0 0 0 6.9777 -0.4973 -0.0230 C 0 0 0 0 0 0 7.0388 -0.0387 -1.3546 C 0 0 0 0 0 0 5.8830 -0.0478 -2.1582 C 0 0 0 0 0 0 4.6623 -0.5118 -1.6318 C 0 0 0 0 0 0 4.5933 -0.9682 -0.2981 C 0 0 0 0 0 0 5.7542 -0.9604 0.5033 C 0 0 0 0 0 0 3.2756 -1.4570 0.2706 C 0 0 0 0 0 0 2.2529 -0.4298 0.1687 N 0 0 0 0 0 0 0.9480 -0.6406 0.3449 C 0 0 0 0 0 0 0.4855 -1.7429 0.6263 O 0 0 0 0 0 0 0.1002 0.5689 0.2153 C 0 0 0 0 0 0 0.2744 1.6393 -0.6267 C 0 0 0 0 0 0 -0.8194 2.5323 -0.4065 C 0 0 0 0 0 0 -1.6498 1.9669 0.6043 C 0 0 0 0 0 0 -1.0766 0.7510 0.9624 N 0 0 0 0 0 0 -1.6370 -0.1486 1.9710 C 0 0 0 0 0 0 -2.5273 -1.2270 1.3619 C 0 0 0 0 0 0 -2.3769 -2.5679 1.7703 C 0 0 0 0 0 0 -3.1817 -3.5784 1.2131 C 0 0 0 0 0 0 -4.1409 -3.2560 0.2337 C 0 0 0 0 0 0 -4.3023 -1.9154 -0.1908 C 0 0 0 0 0 0 -3.5014 -0.9064 0.3909 C 0 0 0 0 0 0 -5.2945 -1.5631 -1.2508 C 0 3 0 0 0 0 -5.3830 -2.4473 -2.2995 N 0 0 0 0 0 0 -2.8172 2.6223 1.0465 C 0 0 0 0 0 0 -3.1817 3.8567 0.4783 C 0 0 0 0 0 0 -2.3818 4.4247 -0.5300 C 0 0 0 0 0 0 -1.2132 3.7726 -0.9648 C 0 0 0 0 0 0 -0.4591 4.3524 -1.9431 O 0 0 0 0 0 0 -5.9613 -0.4715 -1.1526 N 0 0 0 0 0 0 9.1192 -0.6160 0.2341 H 0 0 0 0 0 0 8.3028 0.4593 1.3753 H 0 0 0 0 0 0 8.1959 -1.2948 1.5734 H 0 0 0 0 0 0 7.9724 0.3188 -1.7656 H 0 0 0 0 0 0 5.9367 0.2989 -3.1802 H 0 0 0 0 0 0 3.7818 -0.5224 -2.2577 H 0 0 0 0 0 0 5.7098 -1.3079 1.5258 H 0 0 0 0 0 0 3.3919 -1.7482 1.3159 H 0 0 0 0 0 0 2.9697 -2.3515 -0.2756 H 0 0 0 0 0 0 2.5655 0.5102 -0.0160 H 0 0 0 0 0 0 1.0749 1.7828 -1.3362 H 0 0 0 0 0 0 -2.2202 0.4300 2.6874 H 0 0 0 0 0 0 -0.8264 -0.5924 2.5505 H 0 0 0 0 0 0 -1.6286 -2.8290 2.5071 H 0 0 0 0 0 0 -3.0527 -4.6019 1.5392 H 0 0 0 0 0 0 -4.7516 -4.0495 -0.1731 H 0 0 0 0 0 0 -3.6255 0.1200 0.0756 H 0 0 0 0 0 0 -4.7594 -3.2390 -2.3626 H 0 0 0 0 0 0 -5.9580 -2.3370 -3.1184 H 0 0 0 0 0 0 -3.4317 2.1929 1.8233 H 0 0 0 0 0 0 -4.0693 4.3749 0.8151 H 0 0 0 0 0 0 -2.6575 5.3751 -0.9670 H 0 0 0 0 0 0 0.3758 3.9330 -2.0823 H 0 0 0 0 0 0 -6.5867 -0.3207 -1.9271 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 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 29 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 31 2 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M CHG 1 24 1 M END > ZINC04631069 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -20.0551 > 8.95046e-05 > 1 $$$$ ZINC04631077 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.3450 -5.9645 0.9745 C 0 0 0 0 0 0 -2.2145 -4.7961 0.5531 C 0 0 0 0 0 0 -3.6171 -4.8901 0.6699 C 0 0 0 0 0 0 -4.4380 -3.8172 0.2794 C 0 0 0 0 0 0 -3.8577 -2.6422 -0.2305 C 0 0 0 0 0 0 -2.4559 -2.5462 -0.3480 C 0 0 0 0 0 0 -1.6081 -3.6212 0.0435 C 0 0 0 0 0 0 -0.2583 -3.2211 -0.1916 C 0 0 0 0 0 0 -0.2859 -1.9431 -0.6964 C 0 0 0 0 0 0 -1.6280 -1.5248 -0.8068 N 0 0 0 0 0 0 -2.1384 -0.2479 -1.3058 C 0 0 0 0 0 0 -2.0280 0.8541 -0.2610 C 0 0 0 0 0 0 -2.7402 0.7650 0.9527 C 0 0 0 0 0 0 -2.6197 1.7791 1.9215 C 0 0 0 0 0 0 -1.7712 2.8802 1.6899 C 0 0 0 0 0 0 -1.0447 2.9770 0.4785 C 0 0 0 0 0 0 -1.2028 1.9716 -0.4994 C 0 0 0 0 0 0 -0.0897 4.0994 0.2362 C 0 3 0 0 0 0 0.6494 4.4897 1.3212 N 0 0 0 0 0 0 0.8741 -1.0958 -1.0895 C 0 0 0 0 0 0 0.7517 -0.0185 -1.6665 O 0 0 0 0 0 0 2.0693 -1.5949 -0.7484 N 0 0 0 0 0 0 3.3766 -0.9441 -0.8344 C 0 0 0 0 0 0 3.3939 0.5358 -0.4694 C 0 0 0 0 0 0 3.1436 0.9339 0.8603 C 0 0 0 0 0 0 3.1378 2.2995 1.2015 C 0 0 0 0 0 0 3.3738 3.2732 0.2113 C 0 0 0 0 0 0 3.6354 2.8815 -1.1156 C 0 0 0 0 0 0 3.6454 1.5145 -1.4540 C 0 0 0 0 0 0 3.3036 4.5980 0.5359 O 0 0 0 0 0 0 0.0328 4.5959 -0.9399 N 0 0 0 0 0 0 -1.9442 -6.8006 1.3363 H 0 0 0 0 0 0 -0.7502 -6.3166 0.1313 H 0 0 0 0 0 0 -0.6671 -5.6639 1.7736 H 0 0 0 0 0 0 -4.0743 -5.7907 1.0574 H 0 0 0 0 0 0 -5.5127 -3.9004 0.3688 H 0 0 0 0 0 0 -4.4975 -1.8273 -0.5299 H 0 0 0 0 0 0 0.6055 -3.8366 0.0050 H 0 0 0 0 0 0 -1.6308 0.0162 -2.2333 H 0 0 0 0 0 0 -3.1852 -0.3576 -1.5870 H 0 0 0 0 0 0 -3.3801 -0.0860 1.1452 H 0 0 0 0 0 0 -3.1774 1.7022 2.8455 H 0 0 0 0 0 0 -1.6947 3.6462 2.4487 H 0 0 0 0 0 0 -0.6575 2.0388 -1.4319 H 0 0 0 0 0 0 0.5456 3.9647 2.1738 H 0 0 0 0 0 0 1.6402 4.6915 1.1649 H 0 0 0 0 0 0 2.0447 -2.5037 -0.3149 H 0 0 0 0 0 0 4.0726 -1.4721 -0.1816 H 0 0 0 0 0 0 3.7545 -1.0746 -1.8497 H 0 0 0 0 0 0 2.9587 0.1872 1.6197 H 0 0 0 0 0 0 2.9626 2.5860 2.2284 H 0 0 0 0 0 0 3.8151 3.6143 -1.8898 H 0 0 0 0 0 0 3.8288 1.2191 -2.4778 H 0 0 0 0 0 0 4.0577 5.0681 0.1889 H 0 0 0 0 0 0 0.7221 5.3298 -0.9590 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 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 10 1 0 0 0 6 7 1 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 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 31 2 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M CHG 1 18 1 M END > ZINC04631077 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -44.4335 > 0.000116242 > 1 $$$$ ZINC04631137 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.4062 -0.8377 -2.1432 C 0 0 0 0 0 0 7.0681 -0.2493 -1.0493 C 0 0 0 0 0 0 6.4137 -0.1423 0.1927 C 0 0 0 0 0 0 5.0990 -0.6234 0.3468 C 0 0 0 0 0 0 4.4310 -1.2201 -0.7503 C 0 0 0 0 0 0 5.0916 -1.3204 -1.9941 C 0 0 0 0 0 0 3.0117 -1.7454 -0.6156 C 0 0 0 0 0 0 2.0404 -0.6629 -0.5965 N 0 0 0 0 0 0 0.7444 -0.8255 -0.3292 C 0 0 0 0 0 0 0.2395 -1.9256 -0.1208 O 0 0 0 0 0 0 -0.0361 0.4307 -0.2532 C 0 0 0 0 0 0 0.0671 1.5458 -1.0466 C 0 0 0 0 0 0 -0.9228 2.4744 -0.5983 C 0 0 0 0 0 0 -1.6113 1.8841 0.5014 C 0 0 0 0 0 0 -1.0607 0.6207 0.6890 N 0 0 0 0 0 0 -1.4941 -0.3151 1.7267 C 0 0 0 0 0 0 -2.5372 -1.3068 1.2226 C 0 0 0 0 0 0 -2.4021 -2.6762 1.5294 C 0 0 0 0 0 0 -3.3486 -3.6082 1.0660 C 0 0 0 0 0 0 -4.4366 -3.1779 0.2824 C 0 0 0 0 0 0 -4.5851 -1.8072 -0.0383 C 0 0 0 0 0 0 -3.6386 -0.8780 0.4497 C 0 0 0 0 0 0 -5.7172 -1.3404 -0.8939 C 0 3 0 0 0 0 -6.0327 -2.1527 -1.9569 N 0 0 0 0 0 0 -2.6500 2.5652 1.1683 C 0 0 0 0 0 0 -3.0274 3.8514 0.7408 C 0 0 0 0 0 0 -2.3691 4.4454 -0.3515 C 0 0 0 0 0 0 -1.3274 3.7671 -1.0108 C 0 0 0 0 0 0 -0.7084 4.3732 -2.0651 O 0 0 0 0 0 0 4.3232 -0.4592 1.8824 Cl 0 0 0 0 0 0 -6.2913 -0.2246 -0.6268 N 0 0 0 0 0 0 6.9095 -0.9205 -3.0966 H 0 0 0 0 0 0 8.0778 0.1198 -1.1614 H 0 0 0 0 0 0 6.9216 0.3109 1.0319 H 0 0 0 0 0 0 4.5949 -1.7712 -2.8414 H 0 0 0 0 0 0 2.9311 -2.3386 0.2976 H 0 0 0 0 0 0 2.7812 -2.4224 -1.4397 H 0 0 0 0 0 0 2.3866 0.2777 -0.7005 H 0 0 0 0 0 0 0.7514 1.6958 -1.8675 H 0 0 0 0 0 0 -1.9104 0.2431 2.5654 H 0 0 0 0 0 0 -0.6241 -0.8363 2.1288 H 0 0 0 0 0 0 -1.5587 -3.0197 2.1140 H 0 0 0 0 0 0 -3.2292 -4.6550 1.3121 H 0 0 0 0 0 0 -5.1538 -3.9127 -0.0548 H 0 0 0 0 0 0 -3.7511 0.1708 0.2137 H 0 0 0 0 0 0 -5.4768 -2.9691 -2.1664 H 0 0 0 0 0 0 -6.7286 -1.9631 -2.6592 H 0 0 0 0 0 0 -3.1541 2.1154 2.0103 H 0 0 0 0 0 0 -3.8158 4.3892 1.2497 H 0 0 0 0 0 0 -2.6548 5.4355 -0.6809 H 0 0 0 0 0 0 0.0621 3.9188 -2.3685 H 0 0 0 0 0 0 -7.0270 0.0051 -1.2745 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 28 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 31 2 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 31 52 1 0 0 0 M CHG 1 23 1 M END > ZINC04631137 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -14.2774 > 0.000126646 > 1 $$$$ ZINC04631128 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.1180 -3.2173 -1.5485 C 0 0 0 0 0 0 3.8037 -2.0033 -2.1913 C 0 0 0 0 0 0 3.4256 -0.8747 -1.4325 C 0 0 0 0 0 0 3.3819 -0.9697 -0.0236 C 0 0 0 0 0 0 3.6798 -2.1864 0.6172 C 0 0 0 0 0 0 4.0514 -3.3102 -0.1445 C 0 0 0 0 0 0 3.5775 -2.2987 2.3348 Cl 0 0 0 0 0 0 3.0834 0.4387 -2.1276 C 0 0 0 0 0 0 1.8562 1.1082 -1.6903 N 0 0 0 0 0 0 0.7141 0.5562 -1.2656 C 0 0 0 0 0 0 0.4556 -0.6447 -1.3336 O 0 0 0 0 0 0 -0.2327 1.5086 -0.6512 C 0 0 0 0 0 0 -0.6368 2.7335 -1.1157 C 0 0 0 0 0 0 -1.5964 3.2393 -0.1865 C 0 0 0 0 0 0 -1.7431 2.2825 0.8582 C 0 0 0 0 0 0 -0.8859 1.2294 0.5609 N 0 0 0 0 0 0 -0.7089 0.0601 1.4211 C 0 0 0 0 0 0 -1.8271 -0.9636 1.2676 C 0 0 0 0 0 0 -2.3082 -1.6514 2.4004 C 0 0 0 0 0 0 -3.3141 -2.6272 2.2659 C 0 0 0 0 0 0 -3.8358 -2.9335 0.9933 C 0 0 0 0 0 0 -3.3592 -2.2536 -0.1528 C 0 0 0 0 0 0 -2.3686 -1.2608 -0.0013 C 0 0 0 0 0 0 -3.8693 -2.5853 -1.5159 C 0 3 0 0 0 0 -4.0304 -3.9253 -1.7754 N 0 0 0 0 0 0 -2.6280 2.4996 1.9322 C 0 0 0 0 0 0 -3.3853 3.6847 1.9815 C 0 0 0 0 0 0 -3.2561 4.6437 0.9586 C 0 0 0 0 0 0 -2.3703 4.4220 -0.1153 C 0 0 0 0 0 0 -2.2490 5.3544 -1.1057 O 0 0 0 0 0 0 -4.0945 -1.6424 -2.3562 N 0 0 0 0 0 0 4.4090 -4.0790 -2.1319 H 0 0 0 0 0 0 3.8534 -1.9457 -3.2695 H 0 0 0 0 0 0 3.1031 -0.1132 0.5718 H 0 0 0 0 0 0 4.2874 -4.2411 0.3501 H 0 0 0 0 0 0 3.0054 0.2699 -3.2025 H 0 0 0 0 0 0 3.9196 1.1243 -1.9860 H 0 0 0 0 0 0 1.9100 2.1097 -1.5823 H 0 0 0 0 0 0 -0.3272 3.2370 -2.0194 H 0 0 0 0 0 0 -0.6667 0.4065 2.4548 H 0 0 0 0 0 0 0.2540 -0.4162 1.2359 H 0 0 0 0 0 0 -1.9025 -1.4369 3.3802 H 0 0 0 0 0 0 -3.6778 -3.1431 3.1447 H 0 0 0 0 0 0 -4.6099 -3.6838 0.9147 H 0 0 0 0 0 0 -2.0070 -0.7367 -0.8747 H 0 0 0 0 0 0 -3.7281 -4.6180 -1.1062 H 0 0 0 0 0 0 -4.2903 -4.3256 -2.6615 H 0 0 0 0 0 0 -2.7261 1.7638 2.7161 H 0 0 0 0 0 0 -4.0644 3.8625 2.8043 H 0 0 0 0 0 0 -3.8443 5.5491 1.0124 H 0 0 0 0 0 0 -2.7531 6.1404 -0.9597 H 0 0 0 0 0 0 -4.4200 -1.9780 -3.2472 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 29 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 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 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 31 2 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M CHG 1 24 1 M END > ZINC04631128 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -25.4445 > 0.000135489 > 1 $$$$ ZINC04631129 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.6564 -0.8313 -2.1040 C 0 0 0 0 0 0 5.3157 -1.2412 -2.2471 C 0 0 0 0 0 0 4.3987 -1.0506 -1.1910 C 0 0 0 0 0 0 4.8386 -0.4546 0.0120 C 0 0 0 0 0 0 6.1778 -0.0458 0.1541 C 0 0 0 0 0 0 7.0866 -0.2323 -0.9038 C 0 0 0 0 0 0 6.5885 0.5265 1.3090 F 0 0 0 0 0 0 2.9550 -1.4927 -1.3443 C 0 0 0 0 0 0 2.0267 -0.4630 -0.9052 N 0 0 0 0 0 0 0.7488 -0.6749 -0.5890 C 0 0 0 0 0 0 0.2150 -1.7823 -0.6488 O 0 0 0 0 0 0 0.0192 0.5260 -0.1260 C 0 0 0 0 0 0 0.0972 1.8043 -0.6169 C 0 0 0 0 0 0 -0.8302 2.5989 0.1223 C 0 0 0 0 0 0 -1.4639 1.7563 1.0790 C 0 0 0 0 0 0 -0.9249 0.4849 0.9150 N 0 0 0 0 0 0 -1.3019 -0.6604 1.7410 C 0 0 0 0 0 0 -2.6448 -1.2523 1.3313 C 0 0 0 0 0 0 -3.5856 -1.6137 2.3172 C 0 0 0 0 0 0 -4.8229 -2.1739 1.9472 C 0 0 0 0 0 0 -5.1242 -2.3864 0.5872 C 0 0 0 0 0 0 -4.1872 -2.0333 -0.4133 C 0 0 0 0 0 0 -2.9563 -1.4588 -0.0296 C 0 0 0 0 0 0 -4.4762 -2.2709 -1.8594 C 0 3 0 0 0 0 -5.0936 -3.4638 -2.1515 N 0 0 0 0 0 0 -2.4392 2.2567 1.9638 C 0 0 0 0 0 0 -2.7977 3.6165 1.9084 C 0 0 0 0 0 0 -2.1838 4.4667 0.9689 C 0 0 0 0 0 0 -1.2102 3.9615 0.0836 C 0 0 0 0 0 0 -0.6192 4.7889 -0.8280 O 0 0 0 0 0 0 -4.1174 -1.3990 -2.7293 N 0 0 0 0 0 0 7.3574 -0.9762 -2.9136 H 0 0 0 0 0 0 4.9989 -1.7007 -3.1730 H 0 0 0 0 0 0 4.1582 -0.3118 0.8385 H 0 0 0 0 0 0 8.1134 0.0831 -0.7889 H 0 0 0 0 0 0 2.8121 -2.4054 -0.7621 H 0 0 0 0 0 0 2.7413 -1.7430 -2.3846 H 0 0 0 0 0 0 2.3811 0.4773 -0.8146 H 0 0 0 0 0 0 0.7185 2.1709 -1.4206 H 0 0 0 0 0 0 -1.3473 -0.3245 2.7782 H 0 0 0 0 0 0 -0.5312 -1.4298 1.7217 H 0 0 0 0 0 0 -3.3625 -1.4619 3.3650 H 0 0 0 0 0 0 -5.5392 -2.4389 2.7137 H 0 0 0 0 0 0 -6.0853 -2.8075 0.3279 H 0 0 0 0 0 0 -2.2394 -1.1800 -0.7892 H 0 0 0 0 0 0 -5.2571 -4.1512 -1.4306 H 0 0 0 0 0 0 -5.3039 -3.8075 -3.0739 H 0 0 0 0 0 0 -2.9098 1.6045 2.6837 H 0 0 0 0 0 0 -3.5416 4.0113 2.5869 H 0 0 0 0 0 0 -2.4700 5.5088 0.9396 H 0 0 0 0 0 0 -0.8665 5.6971 -0.7434 H 0 0 0 0 0 0 -4.3459 -1.6650 -3.6725 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 29 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 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 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 31 2 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M CHG 1 24 1 M END > ZINC04631129 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -21.4143 > 8.28041e-05 > 1 $$$$ ZINC04631113 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.8985 -2.9379 0.5769 C 0 0 0 0 0 0 -3.4761 -1.9277 1.4634 C 0 0 0 0 0 0 -2.4422 -1.0416 1.0963 C 0 0 0 0 0 0 -1.8505 -1.1743 -0.1783 C 0 0 0 0 0 0 -2.2346 -2.2057 -1.0592 C 0 0 0 0 0 0 -3.2738 -3.0864 -0.6780 C 0 0 0 0 0 0 -1.5036 -2.3679 -2.3504 C 0 3 0 0 0 0 -1.1757 -3.6585 -2.6852 N 0 0 0 0 0 0 -1.9467 0.0024 2.0960 C 0 0 0 0 0 0 -1.5343 1.2613 1.4726 N 0 0 0 0 0 0 -2.4152 2.3158 1.2513 C 0 0 0 0 0 0 -3.7937 2.4625 1.5052 C 0 0 0 0 0 0 -4.4400 3.6677 1.1728 C 0 0 0 0 0 0 -3.7093 4.7178 0.5852 C 0 0 0 0 0 0 -2.3322 4.5656 0.3277 C 0 0 0 0 0 0 -1.6603 3.3646 0.6564 C 0 0 0 0 0 0 -0.3140 2.9151 0.5191 C 0 0 0 0 0 0 -0.2532 1.6347 1.0131 C 0 0 0 0 0 0 0.9213 0.7206 1.0234 C 0 0 0 0 0 0 0.8195 -0.4817 1.2557 O 0 0 0 0 0 0 2.0842 1.3018 0.7021 N 0 0 0 0 0 0 3.3712 0.6770 0.3824 C 0 0 0 0 0 0 3.3276 -0.7121 -0.2513 C 0 0 0 0 0 0 2.4780 -0.9821 -1.3493 C 0 0 0 0 0 0 2.4162 -2.2779 -1.8980 C 0 0 0 0 0 0 3.2308 -3.3013 -1.3794 C 0 0 0 0 0 0 4.0954 -3.0328 -0.3025 C 0 0 0 0 0 0 4.1423 -1.7442 0.2619 C 0 0 0 0 0 0 4.8738 -4.0195 0.1969 F 0 0 0 0 0 0 1.5505 -2.5474 -2.9089 F 0 0 0 0 0 0 -1.6265 5.5829 -0.2489 O 0 0 0 0 0 0 -1.1784 -1.3273 -3.0273 N 0 0 0 0 0 0 -4.6956 -3.6073 0.8724 H 0 0 0 0 0 0 -3.9449 -1.8428 2.4348 H 0 0 0 0 0 0 -1.0620 -0.5027 -0.4796 H 0 0 0 0 0 0 -3.6070 -3.8739 -1.3392 H 0 0 0 0 0 0 -1.3516 -4.4087 -2.0341 H 0 0 0 0 0 0 -0.4526 -3.8896 -3.3480 H 0 0 0 0 0 0 -2.7408 0.2200 2.8112 H 0 0 0 0 0 0 -1.1385 -0.4050 2.7022 H 0 0 0 0 0 0 -4.3591 1.6595 1.9532 H 0 0 0 0 0 0 -5.4966 3.7902 1.3684 H 0 0 0 0 0 0 -4.2213 5.6367 0.3357 H 0 0 0 0 0 0 0.4764 3.5061 0.0823 H 0 0 0 0 0 0 2.0381 2.3036 0.5948 H 0 0 0 0 0 0 3.9171 1.3402 -0.2896 H 0 0 0 0 0 0 3.9528 0.6354 1.3048 H 0 0 0 0 0 0 1.8526 -0.1985 -1.7517 H 0 0 0 0 0 0 3.1985 -4.2954 -1.7986 H 0 0 0 0 0 0 4.8029 -1.5618 1.0978 H 0 0 0 0 0 0 -2.1294 6.3727 -0.3794 H 0 0 0 0 0 0 -0.6547 -1.5605 -3.8559 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 32 2 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M CHG 1 7 1 M END > ZINC04631113 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -34.8601 > 0.000155158 > 1 $$$$ ZINC04631054 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.1632 -6.7622 0.8923 C 0 0 0 0 0 0 -1.5421 -5.5411 0.5164 O 0 0 0 0 0 0 -2.3476 -4.4851 0.1442 C 0 0 0 0 0 0 -3.7642 -4.5269 0.1645 C 0 0 0 0 0 0 -4.5205 -3.4074 -0.2275 C 0 0 0 0 0 0 -3.8714 -2.2322 -0.6432 C 0 0 0 0 0 0 -2.4634 -2.1839 -0.6663 C 0 0 0 0 0 0 -1.6826 -3.3065 -0.2733 C 0 0 0 0 0 0 -0.3077 -2.9506 -0.4037 C 0 0 0 0 0 0 -0.2543 -1.6524 -0.8498 C 0 0 0 0 0 0 -1.5705 -1.1746 -1.0207 N 0 0 0 0 0 0 -1.9989 0.1456 -1.4831 C 0 0 0 0 0 0 -1.9103 1.1881 -0.3769 C 0 0 0 0 0 0 -2.7008 1.0701 0.7848 C 0 0 0 0 0 0 -2.5961 2.0251 1.8137 C 0 0 0 0 0 0 -1.6852 3.0940 1.6956 C 0 0 0 0 0 0 -0.8807 3.2193 0.5374 C 0 0 0 0 0 0 -1.0239 2.2768 -0.5034 C 0 0 0 0 0 0 0.1401 4.3028 0.4169 C 0 3 0 0 0 0 0.8298 4.5935 1.5638 N 0 0 0 0 0 0 0.9613 -0.8393 -1.1300 C 0 0 0 0 0 0 0.9174 0.2742 -1.6461 O 0 0 0 0 0 0 2.1129 -1.4146 -0.7600 N 0 0 0 0 0 0 3.4506 -0.8234 -0.7340 C 0 0 0 0 0 0 3.5115 0.6320 -0.2848 C 0 0 0 0 0 0 3.2035 0.9680 1.0498 C 0 0 0 0 0 0 3.2344 2.3120 1.4670 C 0 0 0 0 0 0 3.5653 3.3266 0.5476 C 0 0 0 0 0 0 3.8858 2.9963 -0.7831 C 0 0 0 0 0 0 3.8588 1.6506 -1.1973 C 0 0 0 0 0 0 3.5296 4.6337 0.9419 O 0 0 0 0 0 0 0.3568 4.8574 -0.7190 N 0 0 0 0 0 0 -2.7858 -6.6363 1.7792 H 0 0 0 0 0 0 -2.7674 -7.1693 0.0804 H 0 0 0 0 0 0 -1.3956 -7.4981 1.1315 H 0 0 0 0 0 0 -4.2989 -5.4116 0.4772 H 0 0 0 0 0 0 -5.6009 -3.4552 -0.2101 H 0 0 0 0 0 0 -4.4621 -1.3808 -0.9436 H 0 0 0 0 0 0 0.5113 -3.6162 -0.1792 H 0 0 0 0 0 0 -1.4233 0.4337 -2.3626 H 0 0 0 0 0 0 -3.0296 0.0941 -1.8323 H 0 0 0 0 0 0 -3.3883 0.2417 0.8916 H 0 0 0 0 0 0 -3.2131 1.9268 2.6970 H 0 0 0 0 0 0 -1.6206 3.8136 2.4996 H 0 0 0 0 0 0 -0.4188 2.3673 -1.3961 H 0 0 0 0 0 0 0.6529 4.0252 2.3756 H 0 0 0 0 0 0 1.8358 4.7594 1.4774 H 0 0 0 0 0 0 2.0235 -2.3468 -0.3878 H 0 0 0 0 0 0 4.0819 -1.4189 -0.0734 H 0 0 0 0 0 0 3.8825 -0.9166 -1.7316 H 0 0 0 0 0 0 2.9452 0.1899 1.7545 H 0 0 0 0 0 0 3.0130 2.5498 2.4974 H 0 0 0 0 0 0 4.1387 3.7613 -1.5037 H 0 0 0 0 0 0 4.0872 1.4031 -2.2248 H 0 0 0 0 0 0 4.3232 5.0873 0.6688 H 0 0 0 0 0 0 1.0808 5.5545 -0.6553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 32 2 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M CHG 1 19 1 M END > ZINC04631054 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -39.9879 > 0.000111141 > 1 $$$$ ZINC04631048 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.8810 0.9806 0.8119 C 0 0 0 0 0 0 6.5254 0.5562 0.7972 O 0 0 0 0 0 0 6.0650 -0.1075 -0.3181 C 0 0 0 0 0 0 6.8445 -0.3715 -1.4712 C 0 0 0 0 0 0 6.2854 -1.0607 -2.5647 C 0 0 0 0 0 0 4.9456 -1.4896 -2.5230 C 0 0 0 0 0 0 4.1572 -1.2276 -1.3844 C 0 0 0 0 0 0 4.7258 -0.5430 -0.2884 C 0 0 0 0 0 0 2.7108 -1.6829 -1.3351 C 0 0 0 0 0 0 1.8324 -0.6178 -0.8802 N 0 0 0 0 0 0 0.5414 -0.7741 -0.5881 C 0 0 0 0 0 0 -0.0446 -1.8516 -0.6860 O 0 0 0 0 0 0 -0.1395 0.4482 -0.1056 C 0 0 0 0 0 0 -0.0116 1.7321 -0.5735 C 0 0 0 0 0 0 -0.9212 2.5450 0.1727 C 0 0 0 0 0 0 -1.5874 1.7060 1.1125 C 0 0 0 0 0 0 -1.0872 0.4220 0.9316 N 0 0 0 0 0 0 -1.5046 -0.7225 1.7401 C 0 0 0 0 0 0 -2.8843 -1.2333 1.3449 C 0 0 0 0 0 0 -3.8408 -1.5223 2.3395 C 0 0 0 0 0 0 -5.1158 -1.9993 1.9814 C 0 0 0 0 0 0 -5.4402 -2.1996 0.6250 C 0 0 0 0 0 0 -4.4877 -1.9197 -0.3842 C 0 0 0 0 0 0 -3.2167 -1.4302 -0.0124 C 0 0 0 0 0 0 -4.8051 -2.1440 -1.8269 C 0 3 0 0 0 0 -5.5177 -3.2858 -2.1064 N 0 0 0 0 0 0 -2.5547 2.2181 1.9994 C 0 0 0 0 0 0 -2.8794 3.5866 1.9614 C 0 0 0 0 0 0 -2.2368 4.4315 1.0376 C 0 0 0 0 0 0 -1.2684 3.9178 0.1551 C 0 0 0 0 0 0 -0.6636 4.7648 -0.7278 O 0 0 0 0 0 0 -4.3828 -1.3104 -2.7059 N 0 0 0 0 0 0 8.5648 0.1357 0.7191 H 0 0 0 0 0 0 8.0827 1.6987 0.0159 H 0 0 0 0 0 0 8.0938 1.4731 1.7607 H 0 0 0 0 0 0 7.8752 -0.0584 -1.5409 H 0 0 0 0 0 0 6.8894 -1.2607 -3.4381 H 0 0 0 0 0 0 4.5309 -2.0178 -3.3698 H 0 0 0 0 0 0 4.1384 -0.3507 0.5977 H 0 0 0 0 0 0 2.6380 -2.5391 -0.6617 H 0 0 0 0 0 0 2.3850 -2.0228 -2.3196 H 0 0 0 0 0 0 2.2428 0.2942 -0.7510 H 0 0 0 0 0 0 0.6317 2.0712 -1.3710 H 0 0 0 0 0 0 -1.5122 -0.4079 2.7849 H 0 0 0 0 0 0 -0.7763 -1.5307 1.6888 H 0 0 0 0 0 0 -3.6019 -1.3763 3.3846 H 0 0 0 0 0 0 -5.8438 -2.2079 2.7543 H 0 0 0 0 0 0 -6.4305 -2.5534 0.3754 H 0 0 0 0 0 0 -2.4865 -1.2061 -0.7774 H 0 0 0 0 0 0 -5.7347 -3.9514 -1.3793 H 0 0 0 0 0 0 -5.7662 -3.6154 -3.0245 H 0 0 0 0 0 0 -3.0479 1.5684 2.7064 H 0 0 0 0 0 0 -3.6175 3.9938 2.6387 H 0 0 0 0 0 0 -2.4830 5.4843 1.0073 H 0 0 0 0 0 0 0.0347 4.3656 -1.2223 H 0 0 0 0 0 0 -4.6393 -1.5644 -3.6453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 30 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 32 2 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M CHG 1 25 1 M END > ZINC04631048 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -19.8263 > 6.76335e-05 > 1 $$$$ ZINC04631169 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.8956 1.5784 2.3030 C 0 0 0 0 0 0 4.7331 0.2475 2.7276 C 0 0 0 0 0 0 3.5766 -0.4654 2.3621 C 0 0 0 0 0 0 2.5854 0.1594 1.5763 C 0 0 0 0 0 0 2.7294 1.5079 1.1428 C 0 0 0 0 0 0 3.9025 2.2005 1.5211 C 0 0 0 0 0 0 1.5703 1.8524 0.3855 C 0 0 0 0 0 0 0.7589 0.7448 0.3510 C 0 0 0 0 0 0 1.3738 -0.2997 1.0670 N 0 0 0 0 0 0 0.8882 -1.6648 1.2575 C 0 0 0 0 0 0 1.2180 -2.5365 0.0539 C 0 0 0 0 0 0 0.1888 -3.0103 -0.7836 C 0 0 0 0 0 0 0.4954 -3.8138 -1.8978 C 0 0 0 0 0 0 1.8343 -4.1523 -2.1791 C 0 0 0 0 0 0 2.8800 -3.6873 -1.3451 C 0 0 0 0 0 0 2.5584 -2.8754 -0.2322 C 0 0 0 0 0 0 4.3068 -4.0433 -1.6302 C 0 3 0 0 0 0 4.5283 -5.3254 -2.0739 N 0 0 0 0 0 0 -0.5786 0.6244 -0.2834 C 0 0 0 0 0 0 -1.4316 -0.1718 0.1014 O 0 0 0 0 0 0 -0.7647 1.4338 -1.3335 N 0 0 0 0 0 0 -2.0174 1.7063 -2.0368 C 0 0 0 0 0 0 -3.2426 1.8835 -1.1439 C 0 0 0 0 0 0 -4.3857 1.0788 -1.3279 C 0 0 0 0 0 0 -5.5083 1.2363 -0.4895 C 0 0 0 0 0 0 -5.5038 2.2054 0.5435 C 0 0 0 0 0 0 -4.3537 3.0101 0.7202 C 0 0 0 0 0 0 -3.2334 2.8523 -0.1190 C 0 0 0 0 0 0 -6.6907 2.3779 1.4414 C 0 3 0 0 0 0 -7.9214 2.2558 0.8408 N 0 0 0 0 0 0 5.2243 -3.1741 -1.4125 N 0 0 0 0 0 0 -6.5048 2.6673 2.6771 N 0 0 0 0 0 0 5.7817 2.1303 2.5888 H 0 0 0 0 0 0 5.4930 -0.2178 3.3413 H 0 0 0 0 0 0 3.4543 -1.4795 2.7070 H 0 0 0 0 0 0 4.0383 3.2268 1.2124 H 0 0 0 0 0 0 1.3818 2.8195 -0.0554 H 0 0 0 0 0 0 1.3568 -2.0941 2.1427 H 0 0 0 0 0 0 -0.1760 -1.6704 1.4862 H 0 0 0 0 0 0 -0.8412 -2.7498 -0.5761 H 0 0 0 0 0 0 -0.3030 -4.1646 -2.5382 H 0 0 0 0 0 0 2.0424 -4.7562 -3.0512 H 0 0 0 0 0 0 3.3470 -2.5016 0.4071 H 0 0 0 0 0 0 3.7767 -5.9957 -2.1421 H 0 0 0 0 0 0 5.4283 -5.7323 -2.2729 H 0 0 0 0 0 0 0.0333 1.9928 -1.5918 H 0 0 0 0 0 0 -1.8912 2.6100 -2.6343 H 0 0 0 0 0 0 -2.1911 0.8933 -2.7434 H 0 0 0 0 0 0 -4.3954 0.3235 -2.1024 H 0 0 0 0 0 0 -6.3582 0.5855 -0.6390 H 0 0 0 0 0 0 -4.3192 3.7507 1.5085 H 0 0 0 0 0 0 -2.3579 3.4690 0.0336 H 0 0 0 0 0 0 -8.0095 2.1155 -0.1548 H 0 0 0 0 0 0 -8.8124 2.3827 1.2936 H 0 0 0 0 0 0 6.1498 -3.5149 -1.6182 H 0 0 0 0 0 0 -7.3644 2.7799 3.1903 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 31 2 0 0 0 18 44 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 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 32 2 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M CHG 2 17 1 29 1 M END > ZINC04631169 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -8.79612 > 0.000125483 > 1 $$$$ ZINC04631044 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 9.0551 -0.0139 -1.3914 C 0 0 0 0 0 0 8.1255 0.4877 -0.4421 O 0 0 0 0 0 0 6.8724 -0.0814 -0.3943 C 0 0 0 0 0 0 5.9867 0.4122 0.5834 C 0 0 0 0 0 0 4.6843 -0.1076 0.7069 C 0 0 0 0 0 0 4.2462 -1.1342 -0.1556 C 0 0 0 0 0 0 5.1272 -1.6379 -1.1342 C 0 0 0 0 0 0 6.4305 -1.1164 -1.2553 C 0 0 0 0 0 0 2.8404 -1.6909 -0.0306 C 0 0 0 0 0 0 1.8494 -0.6281 -0.0542 N 0 0 0 0 0 0 0.5438 -0.8097 0.1479 C 0 0 0 0 0 0 0.0558 -1.9116 0.3837 O 0 0 0 0 0 0 -0.2685 0.4299 0.1105 C 0 0 0 0 0 0 -0.0920 1.5351 -0.6846 C 0 0 0 0 0 0 -1.1440 2.4512 -0.3740 C 0 0 0 0 0 0 -1.9508 1.8630 0.6429 C 0 0 0 0 0 0 -1.4077 0.6112 0.9139 N 0 0 0 0 0 0 -1.9585 -0.3210 1.8977 C 0 0 0 0 0 0 -2.9167 -1.3293 1.2720 C 0 0 0 0 0 0 -2.7849 -2.6996 1.5761 C 0 0 0 0 0 0 -3.6545 -3.6450 1.0023 C 0 0 0 0 0 0 -4.6612 -3.2272 0.1105 C 0 0 0 0 0 0 -4.8051 -1.8558 -0.2090 C 0 0 0 0 0 0 -3.9373 -0.9137 0.3888 C 0 0 0 0 0 0 -5.8495 -1.4010 -1.1759 C 0 3 0 0 0 0 -6.0331 -2.2059 -2.2749 N 0 0 0 0 0 0 -3.0737 2.5344 1.1688 C 0 0 0 0 0 0 -3.4172 3.8079 0.6793 C 0 0 0 0 0 0 -2.6414 4.3989 -0.3346 C 0 0 0 0 0 0 -1.5167 3.7307 -0.8526 C 0 0 0 0 0 0 -0.7850 4.3339 -1.8338 O 0 0 0 0 0 0 -6.4719 -0.3002 -0.9600 N 0 0 0 0 0 0 9.2625 -1.0720 -1.2260 H 0 0 0 0 0 0 8.6996 0.1305 -2.4124 H 0 0 0 0 0 0 9.9971 0.5254 -1.2917 H 0 0 0 0 0 0 6.3178 1.1968 1.2485 H 0 0 0 0 0 0 4.0300 0.2815 1.4736 H 0 0 0 0 0 0 4.8112 -2.4275 -1.8005 H 0 0 0 0 0 0 7.0743 -1.5280 -2.0175 H 0 0 0 0 0 0 2.7655 -2.2484 0.9051 H 0 0 0 0 0 0 2.6351 -2.3963 -0.8378 H 0 0 0 0 0 0 2.1827 0.3090 -0.2149 H 0 0 0 0 0 0 0.6835 1.6884 -1.4194 H 0 0 0 0 0 0 -2.4871 0.2389 2.6695 H 0 0 0 0 0 0 -1.1424 -0.8260 2.4161 H 0 0 0 0 0 0 -2.0019 -3.0331 2.2445 H 0 0 0 0 0 0 -3.5390 -4.6923 1.2481 H 0 0 0 0 0 0 -5.3213 -3.9724 -0.3102 H 0 0 0 0 0 0 -4.0473 0.1355 0.1537 H 0 0 0 0 0 0 -5.4423 -3.0093 -2.4325 H 0 0 0 0 0 0 -6.6547 -2.0214 -3.0450 H 0 0 0 0 0 0 -3.6692 2.0874 1.9504 H 0 0 0 0 0 0 -4.2700 4.3383 1.0808 H 0 0 0 0 0 0 -2.9010 5.3792 -0.7114 H 0 0 0 0 0 0 0.0241 3.8906 -2.0367 H 0 0 0 0 0 0 -7.1392 -0.0769 -1.6800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 30 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 32 2 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M CHG 1 25 1 M END > ZINC04631044 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -17.388 > 6.08441e-05 > 1 $$$$ ZINC04631018 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.5677 3.6346 1.5936 C 0 0 0 0 0 0 -2.2137 2.1573 1.3391 C 0 0 0 0 0 0 -2.2636 1.7758 -0.0853 N 0 0 0 0 0 0 -3.6050 1.7820 -0.6985 C 0 0 0 0 0 0 -4.3950 0.5020 -0.4703 C 0 0 0 0 0 0 -5.2655 0.3963 0.5530 C 0 0 0 0 0 0 -6.1532 -0.8234 0.7564 C 0 0 0 0 0 0 -5.2976 -1.5386 -1.4830 C 0 0 0 0 0 0 -4.3498 -0.5835 -1.4371 C 0 0 0 0 0 0 -7.1587 -2.7731 -0.3707 C 0 0 0 0 0 0 -1.1883 1.3550 -0.8050 C 0 0 0 0 0 0 -1.3269 0.6858 -1.8300 O 0 0 0 0 0 0 0.1852 1.7491 -0.3735 C 0 0 0 0 0 0 0.6174 2.9774 0.0612 C 0 0 0 0 0 0 2.0322 2.9104 0.2074 C 0 0 0 0 0 0 3.0250 3.8370 0.6000 C 0 0 0 0 0 0 4.3885 3.4850 0.6073 C 0 0 0 0 0 0 4.7876 2.1963 0.2122 C 0 0 0 0 0 0 3.8173 1.2541 -0.1760 C 0 0 0 0 0 0 2.4496 1.6024 -0.1671 C 0 0 0 0 0 0 1.2935 0.8826 -0.4763 N 0 0 0 0 0 0 1.2852 -0.5243 -0.8949 C 0 0 0 0 0 0 2.0772 -1.4263 0.0461 C 0 0 0 0 0 0 1.7778 -1.4473 1.4237 C 0 0 0 0 0 0 2.5208 -2.2600 2.2995 C 0 0 0 0 0 0 3.5748 -3.0530 1.8045 C 0 0 0 0 0 0 3.8916 -3.0426 0.4245 C 0 0 0 0 0 0 3.1230 -2.2363 -0.4498 C 0 0 0 0 0 0 5.0277 -3.8643 -0.1048 C 0 3 0 0 0 0 6.1470 -3.9266 0.6909 N 0 0 0 0 0 0 -6.4615 -1.4785 -0.5470 N 0 3 1 0 0 0 4.9153 -4.4128 -1.2588 N 0 0 0 0 0 0 -2.3485 3.9066 2.6270 H 0 0 0 0 0 0 -2.0038 4.3121 0.9540 H 0 0 0 0 0 0 -3.6258 3.8399 1.4347 H 0 0 0 0 0 0 -2.9037 1.5247 1.8972 H 0 0 0 0 0 0 -1.2386 1.9434 1.7785 H 0 0 0 0 0 0 -4.1858 2.6301 -0.3382 H 0 0 0 0 0 0 -3.5264 1.9581 -1.7742 H 0 0 0 0 0 0 -5.3479 1.1911 1.2833 H 0 0 0 0 0 0 -5.6440 -1.5134 1.4317 H 0 0 0 0 0 0 -7.0824 -0.5165 1.2394 H 0 0 0 0 0 0 -5.2956 -2.3623 -2.1851 H 0 0 0 0 0 0 -3.5190 -0.6355 -2.1301 H 0 0 0 0 0 0 -8.0447 -2.6589 0.2560 H 0 0 0 0 0 0 -7.4863 -3.1717 -1.3323 H 0 0 0 0 0 0 -6.5052 -3.5119 0.0965 H 0 0 0 0 0 0 0.0228 3.8622 0.2219 H 0 0 0 0 0 0 2.7344 4.8377 0.8856 H 0 0 0 0 0 0 5.1313 4.2150 0.9021 H 0 0 0 0 0 0 5.8385 1.9419 0.2024 H 0 0 0 0 0 0 4.1287 0.2752 -0.4912 H 0 0 0 0 0 0 1.6752 -0.5783 -1.9123 H 0 0 0 0 0 0 0.2733 -0.9224 -0.9216 H 0 0 0 0 0 0 0.9822 -0.8268 1.8141 H 0 0 0 0 0 0 2.2821 -2.2666 3.3549 H 0 0 0 0 0 0 4.1242 -3.6730 2.4992 H 0 0 0 0 0 0 3.3495 -2.2213 -1.5081 H 0 0 0 0 0 0 6.2129 -3.3998 1.5499 H 0 0 0 0 0 0 7.0063 -4.4019 0.4647 H 0 0 0 0 0 0 -7.1422 -0.8688 -0.9824 H 0 0 0 0 0 0 5.7383 -4.9268 -1.5317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 31 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 31 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 32 2 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 M CHG 2 29 1 31 1 M END > ZINC04631018 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 31_S_8_7_10_61 > 79.6308 > 8.216e-05 > 1 $$$$ ZINC04631175 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.2421 5.0911 0.9063 C 0 0 0 0 0 0 3.1673 4.6330 -0.0491 C 0 0 0 0 0 0 3.0484 3.3306 -0.5676 C 0 0 0 0 0 0 2.0029 2.4921 -0.1278 C 0 0 0 0 0 0 1.0528 2.9404 0.8332 C 0 0 0 0 0 0 1.1967 4.2523 1.3405 C 0 0 0 0 0 0 0.1248 1.8809 1.0607 C 0 0 0 0 0 0 0.4971 0.8311 0.2578 C 0 0 0 0 0 0 1.6582 1.1834 -0.4550 N 0 0 0 0 0 0 2.4046 0.3657 -1.4087 C 0 0 0 0 0 0 3.4375 -0.5189 -0.7190 C 0 0 0 0 0 0 4.4704 0.0503 0.0550 C 0 0 0 0 0 0 5.4031 -0.7724 0.7124 C 0 0 0 0 0 0 5.3110 -2.1733 0.5998 C 0 0 0 0 0 0 4.2865 -2.7604 -0.1817 C 0 0 0 0 0 0 3.3613 -1.9219 -0.8432 C 0 0 0 0 0 0 4.1766 -4.2460 -0.3089 C 0 3 0 0 0 0 5.3702 -4.9222 -0.4040 N 0 0 0 0 0 0 -0.1623 -0.4933 0.1349 C 0 0 0 0 0 0 0.4297 -1.5117 -0.2193 O 0 0 0 0 0 0 -1.4707 -0.4833 0.3916 N 0 0 0 0 0 0 -2.3464 -1.6396 0.3002 C 0 0 0 0 0 0 -3.7990 -1.2619 0.5296 C 0 0 0 0 0 0 -4.6211 -2.0669 1.3449 C 0 0 0 0 0 0 -5.9610 -1.7019 1.5778 C 0 0 0 0 0 0 -6.4888 -0.5347 0.9915 C 0 0 0 0 0 0 -5.6818 0.2677 0.1525 C 0 0 0 0 0 0 -4.3379 -0.1011 -0.0678 C 0 0 0 0 0 0 -6.2116 1.5279 -0.4661 C 0 0 0 0 0 0 -5.4839 2.4840 -0.7061 O 0 0 0 0 0 0 -7.4933 1.5246 -0.8073 N 0 0 0 0 0 0 3.0210 -4.7992 -0.3667 N 0 0 0 0 0 0 2.3303 6.0933 1.3041 H 0 0 0 0 0 0 3.9640 5.2837 -0.3838 H 0 0 0 0 0 0 3.7591 2.9876 -1.3025 H 0 0 0 0 0 0 0.4889 4.6191 2.0693 H 0 0 0 0 0 0 -0.7131 1.9207 1.7407 H 0 0 0 0 0 0 1.7095 -0.2229 -2.0077 H 0 0 0 0 0 0 2.9138 1.0171 -2.1190 H 0 0 0 0 0 0 4.5423 1.1234 0.1656 H 0 0 0 0 0 0 6.1788 -0.3204 1.3164 H 0 0 0 0 0 0 6.0229 -2.7819 1.1387 H 0 0 0 0 0 0 2.5620 -2.3570 -1.4290 H 0 0 0 0 0 0 6.2475 -4.4245 -0.4393 H 0 0 0 0 0 0 5.4774 -5.9147 -0.5330 H 0 0 0 0 0 0 -1.8913 0.3959 0.6509 H 0 0 0 0 0 0 -2.2552 -2.0954 -0.6874 H 0 0 0 0 0 0 -2.0302 -2.3875 1.0293 H 0 0 0 0 0 0 -4.2269 -2.9605 1.8072 H 0 0 0 0 0 0 -6.5829 -2.3128 2.2168 H 0 0 0 0 0 0 -7.5108 -0.2562 1.2034 H 0 0 0 0 0 0 -3.7239 0.5207 -0.7050 H 0 0 0 0 0 0 -8.0519 0.7022 -0.6565 H 0 0 0 0 0 0 -7.8656 2.3495 -1.2490 H 0 0 0 0 0 0 3.0645 -5.7989 -0.4694 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 32 2 0 0 0 18 44 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 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M CHG 1 17 1 M END > ZINC04631175 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -48.2543 > 0.00011403 > 1 $$$$ ZINC04631177 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.8146 4.9603 1.4213 C 0 0 0 0 0 0 3.7520 4.4780 0.4902 C 0 0 0 0 0 0 3.5238 3.2506 -0.1582 C 0 0 0 0 0 0 2.3573 2.5116 0.1274 C 0 0 0 0 0 0 1.3925 2.9881 1.0599 C 0 0 0 0 0 0 1.6480 4.2218 1.7016 C 0 0 0 0 0 0 0.3311 2.0363 1.1184 C 0 0 0 0 0 0 0.6389 1.0257 0.2406 C 0 0 0 0 0 0 1.8916 1.2865 -0.3433 N 0 0 0 0 0 0 2.6210 0.4616 -1.3046 C 0 0 0 0 0 0 3.5035 -0.5792 -0.6220 C 0 0 0 0 0 0 4.4745 -0.1879 0.3244 C 0 0 0 0 0 0 5.2885 -1.1483 0.9510 C 0 0 0 0 0 0 5.1472 -2.5108 0.6274 C 0 0 0 0 0 0 4.1882 -2.9220 -0.3295 C 0 0 0 0 0 0 3.3664 -1.9469 -0.9433 C 0 0 0 0 0 0 4.0506 -4.3666 -0.6932 C 0 3 0 0 0 0 5.2264 -5.0756 -0.7687 N 0 0 0 0 0 0 -0.1682 -0.1798 -0.0710 C 0 0 0 0 0 0 0.3130 -1.2293 -0.4944 O 0 0 0 0 0 0 -1.4833 -0.0078 0.0872 N 0 0 0 0 0 0 -2.4975 -1.0084 -0.1983 C 0 0 0 0 0 0 -3.8667 -0.5652 0.2958 C 0 0 0 0 0 0 -4.0417 -0.2052 1.6479 C 0 0 0 0 0 0 -5.2978 0.2275 2.1109 C 0 0 0 0 0 0 -6.3908 0.2998 1.2254 C 0 0 0 0 0 0 -6.2384 -0.0682 -0.1337 C 0 0 0 0 0 0 -4.9666 -0.4984 -0.5884 C 0 0 0 0 0 0 -7.4014 0.0054 -1.0791 C 0 3 0 0 0 0 -8.6278 -0.3327 -0.5576 N 0 0 0 0 0 0 2.8907 -4.8492 -0.9536 N 0 0 0 0 0 0 -7.1888 0.3257 -2.3028 N 0 0 0 0 0 0 2.9910 5.9038 1.9210 H 0 0 0 0 0 0 4.6442 5.0516 0.2763 H 0 0 0 0 0 0 4.2488 2.8881 -0.8700 H 0 0 0 0 0 0 0.9378 4.6087 2.4173 H 0 0 0 0 0 0 -0.5455 2.1221 1.7420 H 0 0 0 0 0 0 1.9211 -0.0005 -2.0007 H 0 0 0 0 0 0 3.2509 1.1041 -1.9202 H 0 0 0 0 0 0 4.5967 0.8533 0.5878 H 0 0 0 0 0 0 6.0180 -0.8315 1.6849 H 0 0 0 0 0 0 5.7752 -3.2283 1.1363 H 0 0 0 0 0 0 2.6150 -2.2474 -1.6618 H 0 0 0 0 0 0 6.1185 -4.6219 -0.6353 H 0 0 0 0 0 0 5.3199 -6.0431 -1.0323 H 0 0 0 0 0 0 -1.7858 0.9008 0.4013 H 0 0 0 0 0 0 -2.5168 -1.2019 -1.2723 H 0 0 0 0 0 0 -2.2334 -1.9498 0.2881 H 0 0 0 0 0 0 -3.2090 -0.2574 2.3375 H 0 0 0 0 0 0 -5.4169 0.5104 3.1491 H 0 0 0 0 0 0 -7.3375 0.6570 1.6061 H 0 0 0 0 0 0 -4.8302 -0.7697 -1.6272 H 0 0 0 0 0 0 -8.7294 -0.6504 0.3953 H 0 0 0 0 0 0 -9.4999 -0.3481 -1.0625 H 0 0 0 0 0 0 2.9211 -5.8239 -1.2033 H 0 0 0 0 0 0 -8.0291 0.3320 -2.8595 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 31 2 0 0 0 18 44 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 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 32 2 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M CHG 2 17 1 29 1 M END > ZINC04631177 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -3.95862 > 6.49119e-05 > 1 $$$$ ZINC03831927 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.5436 3.5779 0.2553 C 0 0 0 0 0 0 4.2593 2.6441 -0.5146 C 0 0 0 0 0 0 3.6403 1.4413 -0.9033 C 0 0 0 0 0 0 2.3034 1.1857 -0.5299 C 0 0 0 0 0 0 1.5537 2.1345 0.2213 C 0 0 0 0 0 0 2.2053 3.3256 0.6150 C 0 0 0 0 0 0 0.2360 1.6166 0.3897 C 0 0 0 0 0 0 0.1954 0.3885 -0.2234 C 0 0 0 0 0 0 1.4687 0.0944 -0.7594 N 0 0 0 0 0 0 1.9200 -1.1047 -1.4697 C 0 0 0 0 0 0 2.7872 -1.9878 -0.5736 C 0 0 0 0 0 0 2.1888 -2.7304 0.4631 C 0 0 0 0 0 0 2.9745 -3.5296 1.3126 C 0 0 0 0 0 0 4.3694 -3.5915 1.1375 C 0 0 0 0 0 0 4.9865 -2.8556 0.0978 C 0 0 0 0 0 0 4.1862 -2.0633 -0.7598 C 0 0 0 0 0 0 6.4926 -2.9007 -0.0877 C 0 0 0 0 0 0 -0.9850 -0.4896 -0.3186 C 0 0 0 0 0 0 -0.9508 -1.6708 -0.6589 O 0 0 0 0 0 0 -2.1248 0.1614 0.0021 O 0 0 0 0 0 0 -3.3699 -0.5185 -0.0636 C 0 0 0 0 0 0 -4.5349 0.3591 0.3870 C 0 0 0 0 0 0 -4.3848 1.1955 1.5114 C 0 0 0 0 0 0 -5.4538 1.9955 1.9530 C 0 0 0 0 0 0 -6.6888 1.9634 1.2794 C 0 0 0 0 0 0 -6.8636 1.1234 0.1535 C 0 0 0 0 0 0 -5.7791 0.3209 -0.2855 C 0 0 0 0 0 0 -8.2016 1.0857 -0.5702 C 0 0 0 0 0 0 7.1525 -2.2735 1.0914 N 0 3 0 0 0 0 6.9206 -4.2942 -0.3959 N 0 3 0 0 0 0 -9.2537 0.5582 0.3449 N 0 3 0 0 0 0 -8.4901 2.4228 -1.1629 N 0 3 0 0 0 0 4.0122 4.5088 0.5502 H 0 0 0 0 0 0 5.2725 2.8710 -0.8182 H 0 0 0 0 0 0 4.1764 0.7474 -1.5245 H 0 0 0 0 0 0 1.6633 4.0661 1.1860 H 0 0 0 0 0 0 -0.5728 2.1171 0.9012 H 0 0 0 0 0 0 1.0883 -1.6733 -1.8779 H 0 0 0 0 0 0 2.4889 -0.7862 -2.3441 H 0 0 0 0 0 0 1.1181 -2.6856 0.6136 H 0 0 0 0 0 0 2.4939 -4.0905 2.1047 H 0 0 0 0 0 0 4.9293 -4.2129 1.8227 H 0 0 0 0 0 0 4.6287 -1.4936 -1.5659 H 0 0 0 0 0 0 6.7518 -2.2913 -0.9570 H 0 0 0 0 0 0 -3.5411 -0.8587 -1.0860 H 0 0 0 0 0 0 -3.3356 -1.4054 0.5713 H 0 0 0 0 0 0 -3.4414 1.2268 2.0418 H 0 0 0 0 0 0 -5.3152 2.6337 2.8176 H 0 0 0 0 0 0 -7.4779 2.5974 1.6607 H 0 0 0 0 0 0 -5.8763 -0.3362 -1.1405 H 0 0 0 0 0 0 -8.1229 0.3811 -1.4018 H 0 0 0 0 0 0 6.9331 -2.7379 1.9636 H 0 0 0 0 0 0 8.1557 -2.1701 0.9974 H 0 0 0 0 0 0 6.7749 -1.3349 1.1836 H 0 0 0 0 0 0 6.6817 -4.9548 0.3328 H 0 0 0 0 0 0 6.4023 -4.5956 -1.2156 H 0 0 0 0 0 0 7.9019 -4.3812 -0.6315 H 0 0 0 0 0 0 -9.3732 1.1178 1.1803 H 0 0 0 0 0 0 -10.1523 0.4136 -0.1004 H 0 0 0 0 0 0 -8.9487 -0.3537 0.6712 H 0 0 0 0 0 0 -7.7118 2.6647 -1.7686 H 0 0 0 0 0 0 -9.3196 2.4453 -1.7444 H 0 0 0 0 0 0 -8.5363 3.1631 -0.4738 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 28 31 1 0 0 0 28 32 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 M CHG 4 29 1 30 1 31 1 32 1 M END > ZINC03831927 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 213.137 > 9.07519e-05 > 1 $$$$ ZINC02047781 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.9667 4.1451 -3.1594 C 0 3 0 0 0 0 2.4417 4.1373 -1.7551 C 0 0 0 0 0 0 2.7596 5.1863 -0.8582 C 0 0 0 0 0 0 2.2732 5.1662 0.4635 C 0 0 0 0 0 0 1.4803 4.0926 0.9081 C 0 0 0 0 0 0 1.1669 3.0309 0.0354 C 0 0 0 0 0 0 1.6322 3.0690 -1.2988 C 0 0 0 0 0 0 0.3525 1.8465 0.5474 C 0 0 0 0 0 0 0.9010 0.5412 0.1569 N 0 0 0 0 0 0 2.2539 0.1953 0.2109 C 0 0 0 0 0 0 3.3945 0.8889 0.6680 C 0 0 0 0 0 0 4.6680 0.3019 0.5569 C 0 0 0 0 0 0 4.7996 -0.9752 -0.0165 C 0 0 0 0 0 0 3.6599 -1.6727 -0.4621 C 0 0 0 0 0 0 2.3674 -1.1110 -0.3489 C 0 0 0 0 0 0 1.0553 -1.5687 -0.6690 C 0 0 0 0 0 0 0.1813 -0.5888 -0.2781 C 0 0 0 0 0 0 -1.2832 -0.6918 -0.3182 C 0 0 0 0 0 0 -1.8664 -1.4219 -1.1210 O 0 0 0 0 0 0 -1.9009 -0.0292 0.6767 O 0 0 0 0 0 0 -3.3120 -0.1075 0.8158 C 0 0 0 0 0 0 -3.7539 -1.3697 1.5395 C 0 0 0 0 0 0 -3.5833 -1.4780 2.9335 C 0 0 0 0 0 0 -3.9935 -2.6434 3.6077 C 0 0 0 0 0 0 -4.5704 -3.7096 2.8891 C 0 0 0 0 0 0 -4.7383 -3.6202 1.4855 C 0 0 0 0 0 0 -4.3298 -2.4387 0.8209 C 0 0 0 0 0 0 -5.3415 -4.7526 0.7113 C 0 3 0 0 0 0 -4.9992 -6.0175 1.1269 N 0 0 0 0 0 0 3.0605 5.3781 -3.7608 N 0 0 0 0 0 0 3.2472 3.0318 -3.7314 N 0 0 0 0 0 0 -6.0902 -4.4891 -0.2961 N 0 0 0 0 0 0 3.3939 6.0081 -1.1589 H 0 0 0 0 0 0 2.5210 5.9667 1.1487 H 0 0 0 0 0 0 1.1298 4.0810 1.9318 H 0 0 0 0 0 0 1.3954 2.2486 -1.9638 H 0 0 0 0 0 0 -0.6475 1.9799 0.1396 H 0 0 0 0 0 0 0.2705 1.8716 1.6352 H 0 0 0 0 0 0 3.3013 1.8646 1.1179 H 0 0 0 0 0 0 5.5447 0.8244 0.9160 H 0 0 0 0 0 0 5.7780 -1.4303 -0.0998 H 0 0 0 0 0 0 3.7747 -2.6607 -0.8836 H 0 0 0 0 0 0 0.8036 -2.5339 -1.0834 H 0 0 0 0 0 0 -3.6466 0.7560 1.3913 H 0 0 0 0 0 0 -3.8023 -0.0365 -0.1568 H 0 0 0 0 0 0 -3.1395 -0.6631 3.4902 H 0 0 0 0 0 0 -3.8682 -2.7123 4.6807 H 0 0 0 0 0 0 -4.8931 -4.5845 3.4364 H 0 0 0 0 0 0 -4.4502 -2.3486 -0.2511 H 0 0 0 0 0 0 -4.3442 -6.1680 1.8802 H 0 0 0 0 0 0 -5.3038 -6.8797 0.7036 H 0 0 0 0 0 0 2.7584 6.2189 -3.2911 H 0 0 0 0 0 0 3.3839 5.5543 -4.6985 H 0 0 0 0 0 0 3.5779 3.1456 -4.6759 H 0 0 0 0 0 0 -6.4336 -5.3159 -0.7589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 2 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 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 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 32 2 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M CHG 2 1 1 28 1 M END > ZINC02047781 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 14.7614 > 6.59543e-05 > 1 $$$$ ZINC04631085 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.9157 3.4057 0.5814 C 0 0 0 0 0 0 3.7874 2.1568 -0.2691 C 0 0 0 0 0 0 4.8676 1.7479 -1.0786 C 0 0 0 0 0 0 4.7623 0.5973 -1.8798 C 0 0 0 0 0 0 3.5752 -0.1561 -1.8689 C 0 0 0 0 0 0 2.4928 0.2511 -1.0611 C 0 0 0 0 0 0 2.5791 1.4178 -0.2473 C 0 0 0 0 0 0 1.3376 1.5612 0.4409 C 0 0 0 0 0 0 0.5280 0.5259 0.0507 C 0 0 0 0 0 0 1.2343 -0.3075 -0.8417 N 0 0 0 0 0 0 0.8148 -1.5749 -1.4394 C 0 0 0 0 0 0 1.0299 -2.7279 -0.4692 C 0 0 0 0 0 0 -0.0690 -3.4153 0.0835 C 0 0 0 0 0 0 0.1406 -4.4846 0.9748 C 0 0 0 0 0 0 1.4508 -4.8729 1.3203 C 0 0 0 0 0 0 2.5660 -4.1913 0.7757 C 0 0 0 0 0 0 2.3407 -3.1214 -0.1216 C 0 0 0 0 0 0 3.9657 -4.5918 1.1317 C 0 3 0 0 0 0 4.1711 -4.9647 2.4388 N 0 0 0 0 0 0 -0.8508 0.3225 0.5247 C 0 0 0 0 0 0 -1.2716 0.8798 1.5403 O 0 0 0 0 0 0 -1.6260 -0.4170 -0.2830 O 0 0 0 0 0 0 -3.0010 -0.6031 0.0203 C 0 0 0 0 0 0 -3.8572 0.5662 -0.4402 C 0 0 0 0 0 0 -4.1843 0.7048 -1.8032 C 0 0 0 0 0 0 -4.9770 1.7850 -2.2340 C 0 0 0 0 0 0 -5.4404 2.7369 -1.3039 C 0 0 0 0 0 0 -5.1105 2.6177 0.0684 C 0 0 0 0 0 0 -4.3206 1.5208 0.4899 C 0 0 0 0 0 0 -5.5899 3.6308 1.0635 C 0 3 0 0 0 0 -5.6119 4.9361 0.6328 N 0 0 0 0 0 0 4.8806 -4.5284 0.2349 N 0 0 0 0 0 0 -5.9051 3.2424 2.2445 N 0 0 0 0 0 0 3.7022 3.1792 1.6263 H 0 0 0 0 0 0 4.9199 3.8276 0.5267 H 0 0 0 0 0 0 3.2114 4.1662 0.2434 H 0 0 0 0 0 0 5.7835 2.3241 -1.0986 H 0 0 0 0 0 0 5.5924 0.3019 -2.5078 H 0 0 0 0 0 0 3.5057 -1.0293 -2.4981 H 0 0 0 0 0 0 1.0870 2.3523 1.1321 H 0 0 0 0 0 0 1.4047 -1.7630 -2.3363 H 0 0 0 0 0 0 -0.2079 -1.5252 -1.8052 H 0 0 0 0 0 0 -1.0782 -3.1314 -0.1811 H 0 0 0 0 0 0 -0.7096 -5.0138 1.3848 H 0 0 0 0 0 0 1.5821 -5.7114 1.9899 H 0 0 0 0 0 0 3.1831 -2.5952 -0.5500 H 0 0 0 0 0 0 3.4312 -4.9178 3.1234 H 0 0 0 0 0 0 5.0549 -5.2321 2.8420 H 0 0 0 0 0 0 -3.3434 -1.5041 -0.4892 H 0 0 0 0 0 0 -3.1445 -0.7816 1.0875 H 0 0 0 0 0 0 -3.8297 -0.0215 -2.5228 H 0 0 0 0 0 0 -5.2322 1.8765 -3.2821 H 0 0 0 0 0 0 -6.0627 3.5457 -1.6612 H 0 0 0 0 0 0 -4.0579 1.4096 1.5343 H 0 0 0 0 0 0 -5.2807 5.1969 -0.2845 H 0 0 0 0 0 0 -5.8894 5.7337 1.1827 H 0 0 0 0 0 0 5.7885 -4.8012 0.5764 H 0 0 0 0 0 0 -6.1994 3.9987 2.8422 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 32 2 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 33 2 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M CHG 2 18 1 30 1 M END > ZINC04631085 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 13.4071 > 5.24232e-05 > 1 $$$$ ZINC04631073 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -1.4966 4.8878 2.1762 C 0 0 0 0 0 0 -2.2254 4.1616 1.0624 C 0 0 0 0 0 0 -3.3126 4.7862 0.4162 C 0 0 0 0 0 0 -3.9979 4.1304 -0.6219 C 0 0 0 0 0 0 -3.6028 2.8392 -1.0139 C 0 0 0 0 0 0 -2.5220 2.2096 -0.3644 C 0 0 0 0 0 0 -1.8050 2.8642 0.6784 C 0 0 0 0 0 0 -0.7607 1.9891 1.1058 C 0 0 0 0 0 0 -0.8391 0.8529 0.3395 C 0 0 0 0 0 0 -1.9385 0.9557 -0.5308 N 0 0 0 0 0 0 -2.4172 -0.0378 -1.4906 C 0 0 0 0 0 0 -3.4344 -0.9905 -0.8707 C 0 0 0 0 0 0 -4.6661 -0.5054 -0.3821 C 0 0 0 0 0 0 -5.6102 -1.3863 0.1751 C 0 0 0 0 0 0 -5.3287 -2.7631 0.2541 C 0 0 0 0 0 0 -4.0955 -3.2676 -0.2242 C 0 0 0 0 0 0 -3.1601 -2.3726 -0.7946 C 0 0 0 0 0 0 -3.7815 -4.7264 -0.1271 C 0 3 0 0 0 0 -4.2109 -5.3546 1.0181 N 0 0 0 0 0 0 0.0555 -0.3280 0.3813 C 0 0 0 0 0 0 -0.3110 -1.4690 0.1041 O 0 0 0 0 0 0 1.3244 -0.0323 0.6820 N 0 0 0 0 0 0 2.4201 -0.9921 0.7254 C 0 0 0 0 0 0 3.7855 -0.2930 0.9024 C 0 0 0 0 0 0 4.1241 0.6761 -0.2522 C 0 0 0 0 0 0 5.5135 1.3203 -0.0569 C 0 0 0 0 0 0 6.5648 0.3115 0.1078 N 0 0 0 0 0 0 6.2894 -0.6135 1.2125 C 0 0 0 0 0 0 4.9272 -1.3174 1.0496 C 0 0 0 0 0 0 7.3937 -0.0545 -0.9479 C 0 3 0 0 0 0 8.1269 0.9726 -1.4798 N 0 0 0 0 0 0 -3.1175 -5.2939 -1.0671 N 0 0 0 0 0 0 7.4636 -1.2568 -1.3802 N 0 0 0 0 0 0 -0.4706 5.1051 1.8790 H 0 0 0 0 0 0 -1.9839 5.8315 2.4242 H 0 0 0 0 0 0 -1.4740 4.2757 3.0781 H 0 0 0 0 0 0 -3.6278 5.7786 0.7110 H 0 0 0 0 0 0 -4.8271 4.6211 -1.1142 H 0 0 0 0 0 0 -4.1348 2.3455 -1.8121 H 0 0 0 0 0 0 -0.0479 2.2092 1.8855 H 0 0 0 0 0 0 -1.5737 -0.5786 -1.9193 H 0 0 0 0 0 0 -2.8839 0.4751 -2.3321 H 0 0 0 0 0 0 -4.9008 0.5481 -0.4318 H 0 0 0 0 0 0 -6.5532 -0.9978 0.5371 H 0 0 0 0 0 0 -6.0792 -3.4191 0.6721 H 0 0 0 0 0 0 -2.2161 -2.7458 -1.1694 H 0 0 0 0 0 0 -4.6633 -4.8373 1.7578 H 0 0 0 0 0 0 -4.0797 -6.3264 1.2466 H 0 0 0 0 0 0 1.5100 0.9365 0.8901 H 0 0 0 0 0 0 2.2392 -1.6834 1.5510 H 0 0 0 0 0 0 2.4147 -1.5905 -0.1882 H 0 0 0 0 0 0 3.7443 0.2848 1.8281 H 0 0 0 0 0 0 4.0894 0.1428 -1.2038 H 0 0 0 0 0 0 3.3719 1.4636 -0.3214 H 0 0 0 0 0 0 5.5030 1.9588 0.8283 H 0 0 0 0 0 0 5.7287 1.9787 -0.9006 H 0 0 0 0 0 0 6.3072 -0.0542 2.1493 H 0 0 0 0 0 0 7.0821 -1.3603 1.2963 H 0 0 0 0 0 0 4.7445 -1.9583 1.9142 H 0 0 0 0 0 0 4.9523 -1.9798 0.1823 H 0 0 0 0 0 0 8.1244 1.8949 -1.0705 H 0 0 0 0 0 0 8.8092 0.8858 -2.2171 H 0 0 0 0 0 0 -2.9535 -6.2721 -0.8941 H 0 0 0 0 0 0 8.1157 -1.3466 -2.1437 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 32 2 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 33 2 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 33 64 1 0 0 0 M CHG 2 18 1 30 1 M END > ZINC04631073 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 1.71268 > 8.029e-05 > 1 $$$$ ZINC04631072 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 -2.0643 4.8734 1.8242 C 0 0 0 0 0 0 -2.6656 3.9958 0.7437 C 0 0 0 0 0 0 -3.7990 4.4419 0.0322 C 0 0 0 0 0 0 -4.3676 3.6437 -0.9763 C 0 0 0 0 0 0 -3.8081 2.3884 -1.2730 C 0 0 0 0 0 0 -2.6804 1.9369 -0.5581 C 0 0 0 0 0 0 -2.0808 2.7378 0.4563 C 0 0 0 0 0 0 -0.9537 2.0246 0.9657 C 0 0 0 0 0 0 -0.8692 0.8421 0.2734 C 0 0 0 0 0 0 -1.9458 0.7553 -0.6274 N 0 0 0 0 0 0 -2.2747 -0.3479 -1.5287 C 0 0 0 0 0 0 -3.1870 -1.3743 -0.8651 C 0 0 0 0 0 0 -4.4858 -1.0144 -0.4471 C 0 0 0 0 0 0 -5.3310 -1.9632 0.1555 C 0 0 0 0 0 0 -4.8819 -3.2827 0.3522 C 0 0 0 0 0 0 -3.5797 -3.6608 -0.0545 C 0 0 0 0 0 0 -2.7454 -2.7008 -0.6735 C 0 0 0 0 0 0 -3.0875 -5.0545 0.1700 C 0 3 0 0 0 0 -3.4675 -5.6375 1.3559 N 0 0 0 0 0 0 0.1610 -0.2150 0.4160 C 0 0 0 0 0 0 -0.0448 -1.4031 0.1728 O 0 0 0 0 0 0 1.3638 0.2497 0.7684 N 0 0 0 0 0 0 2.5729 -0.5508 0.9023 C 0 0 0 0 0 0 3.6816 0.2218 1.6543 C 0 0 0 0 0 0 4.0802 1.5661 0.9999 C 0 0 0 0 0 0 4.9437 1.3881 -0.2654 C 0 0 0 0 0 0 6.2107 0.5439 0.0167 C 0 0 0 0 0 0 5.7959 -0.8185 0.6285 C 0 0 0 0 0 0 4.9363 -0.6422 1.8961 C 0 0 0 0 0 0 7.1261 0.4247 -1.2149 C 0 3 0 0 0 0 7.7080 1.6148 -1.5796 N 0 0 0 0 0 0 -2.3311 -5.6071 -0.7069 N 0 0 0 0 0 0 7.2740 -0.6956 -1.8206 N 0 0 0 0 0 0 -1.0592 5.1868 1.5419 H 0 0 0 0 0 0 -2.6634 5.7692 1.9916 H 0 0 0 0 0 0 -2.0053 4.3288 2.7669 H 0 0 0 0 0 0 -4.2401 5.4049 0.2536 H 0 0 0 0 0 0 -5.2337 3.9980 -1.5193 H 0 0 0 0 0 0 -4.2515 1.7847 -2.0494 H 0 0 0 0 0 0 -0.2975 2.3785 1.7459 H 0 0 0 0 0 0 -1.3612 -0.8083 -1.9046 H 0 0 0 0 0 0 -2.7765 0.0497 -2.4112 H 0 0 0 0 0 0 -4.8479 -0.0058 -0.5855 H 0 0 0 0 0 0 -6.3268 -1.6715 0.4627 H 0 0 0 0 0 0 -5.5575 -3.9949 0.8043 H 0 0 0 0 0 0 -1.7502 -2.9786 -0.9946 H 0 0 0 0 0 0 -4.0004 -5.1227 2.0417 H 0 0 0 0 0 0 -3.2189 -6.5614 1.6695 H 0 0 0 0 0 0 1.4216 1.2423 0.9333 H 0 0 0 0 0 0 2.3340 -1.4699 1.4419 H 0 0 0 0 0 0 2.9039 -0.8524 -0.0919 H 0 0 0 0 0 0 3.2697 0.4542 2.6390 H 0 0 0 0 0 0 3.1995 2.1664 0.7690 H 0 0 0 0 0 0 4.6406 2.1537 1.7295 H 0 0 0 0 0 0 5.2107 2.3749 -0.6462 H 0 0 0 0 0 0 4.3485 0.9143 -1.0484 H 0 0 0 0 0 0 6.7888 1.0622 0.7837 H 0 0 0 0 0 0 6.6833 -1.4026 0.8803 H 0 0 0 0 0 0 5.2466 -1.4117 -0.1047 H 0 0 0 0 0 0 5.5421 -0.1779 2.6765 H 0 0 0 0 0 0 4.6501 -1.6181 2.2928 H 0 0 0 0 0 0 7.5554 2.4696 -1.0644 H 0 0 0 0 0 0 8.3416 1.7450 -2.3531 H 0 0 0 0 0 0 -2.0504 -6.5388 -0.4491 H 0 0 0 0 0 0 7.8908 -0.6357 -2.6161 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 32 2 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 27 57 1 0 0 0 28 29 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 30 31 1 0 0 0 30 33 2 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 64 1 0 0 0 33 65 1 0 0 0 M CHG 2 18 1 30 1 M END > ZINC04631072 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 8.19261 > 0.000108129 > 1 $$$$ ZINC04631078 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.2309 4.8281 -2.6714 C 0 0 0 0 0 0 -3.1624 4.3443 -1.2361 C 0 0 0 0 0 0 -4.0594 4.8625 -0.2785 C 0 0 0 0 0 0 -4.0078 4.4252 1.0572 C 0 0 0 0 0 0 -3.0561 3.4648 1.4436 C 0 0 0 0 0 0 -2.1573 2.9478 0.4894 C 0 0 0 0 0 0 -2.1941 3.3771 -0.8710 C 0 0 0 0 0 0 -1.1754 2.6709 -1.5823 C 0 0 0 0 0 0 -0.5465 1.8583 -0.6790 C 0 0 0 0 0 0 -1.1362 2.0059 0.5856 N 0 0 0 0 0 0 -0.7602 1.3129 1.8209 C 0 0 0 0 0 0 -0.9736 -0.1997 1.7995 C 0 0 0 0 0 0 -0.3348 -0.9891 2.7771 C 0 0 0 0 0 0 -0.4695 -2.3895 2.7628 C 0 0 0 0 0 0 -1.2217 -3.0158 1.7506 C 0 0 0 0 0 0 -1.8588 -2.2413 0.7536 C 0 0 0 0 0 0 -1.7685 -0.8332 0.8161 C 0 0 0 0 0 0 -2.5952 -2.8912 -0.3734 C 0 3 0 0 0 0 -2.0079 -4.0106 -0.9104 N 0 0 0 0 0 0 0.5387 0.8912 -0.9080 C 0 0 0 0 0 0 0.2819 -0.1894 -1.4397 O 0 0 0 0 0 0 1.7488 1.3006 -0.4999 N 0 0 0 0 0 0 3.0519 0.6239 -0.5224 C 0 0 0 0 0 0 3.0603 -0.8402 -0.9364 C 0 0 0 0 0 0 3.6159 -1.2298 -2.1734 C 0 0 0 0 0 0 3.5435 -2.5733 -2.5901 C 0 0 0 0 0 0 2.8949 -3.5271 -1.7815 C 0 0 0 0 0 0 2.3469 -3.1453 -0.5387 C 0 0 0 0 0 0 2.4600 -1.8093 -0.1056 C 0 0 0 0 0 0 1.5937 -4.1081 0.2683 N 0 3 0 0 0 0 1.8818 -4.2260 1.4516 O 0 0 0 0 0 0 0.6415 -4.6722 -0.2728 O 0 5 0 0 0 0 -3.6919 -2.3710 -0.7898 N 0 0 0 0 0 0 -3.4160 3.9915 -3.3455 H 0 0 0 0 0 0 -4.0287 5.5581 -2.8118 H 0 0 0 0 0 0 -2.2894 5.2981 -2.9571 H 0 0 0 0 0 0 -4.7944 5.6034 -0.5634 H 0 0 0 0 0 0 -4.6996 4.8304 1.7835 H 0 0 0 0 0 0 -3.0290 3.1384 2.4712 H 0 0 0 0 0 0 -0.9546 2.7645 -2.6353 H 0 0 0 0 0 0 -1.3194 1.7251 2.6601 H 0 0 0 0 0 0 0.2889 1.5289 2.0269 H 0 0 0 0 0 0 0.2664 -0.5221 3.5459 H 0 0 0 0 0 0 0.0249 -2.9849 3.5195 H 0 0 0 0 0 0 -1.2928 -4.0948 1.7479 H 0 0 0 0 0 0 -2.2686 -0.2420 0.0605 H 0 0 0 0 0 0 -1.0756 -4.3021 -0.6202 H 0 0 0 0 0 0 -2.3194 -4.5080 -1.7264 H 0 0 0 0 0 0 1.7575 2.2386 -0.1286 H 0 0 0 0 0 0 3.7121 1.1886 -1.1823 H 0 0 0 0 0 0 3.4913 0.6980 0.4732 H 0 0 0 0 0 0 4.0816 -0.4980 -2.8191 H 0 0 0 0 0 0 3.9652 -2.8655 -3.5419 H 0 0 0 0 0 0 2.8126 -4.5513 -2.1160 H 0 0 0 0 0 0 2.0173 -1.5151 0.8354 H 0 0 0 0 0 0 -4.0943 -2.8789 -1.5595 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 33 2 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 56 1 0 0 0 M CHG 3 18 1 30 1 32 -1 M END > ZINC04631078 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -22.4801 > 0.000115696 > 1 $$$$ ZINC04631092 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -5.6917 1.4543 0.8937 C 0 0 0 0 0 0 -4.4723 0.7596 0.7928 C 0 0 0 0 0 0 -4.3787 -0.4058 0.0018 C 0 0 0 0 0 0 -5.5276 -0.8788 -0.6704 C 0 0 0 0 0 0 -6.7640 -0.1940 -0.5688 C 0 0 0 0 0 0 -6.8320 0.9837 0.2141 C 0 0 0 0 0 0 -7.9794 -0.7077 -1.2821 C 0 3 0 0 0 0 -9.1736 -0.5730 -0.6143 N 0 0 0 0 0 0 -3.0608 -1.1626 -0.1108 C 0 0 0 0 0 0 -1.9097 -0.2754 -0.1972 N 0 0 0 0 0 0 -0.6552 -0.6309 0.0947 C 0 0 0 0 0 0 -0.3629 -1.7622 0.4710 O 0 0 0 0 0 0 0.3355 0.4685 -0.0072 C 0 0 0 0 0 0 0.3200 1.5379 -0.8675 C 0 0 0 0 0 0 1.4694 2.3328 -0.5754 C 0 0 0 0 0 0 1.9982 3.5350 -1.0971 C 0 0 0 0 0 0 3.1739 4.1029 -0.5734 C 0 0 0 0 0 0 3.8537 3.4773 0.4883 C 0 0 0 0 0 0 3.3573 2.2718 1.0170 C 0 0 0 0 0 0 2.1792 1.7049 0.4870 C 0 0 0 0 0 0 1.4875 0.5378 0.7973 N 0 0 0 0 0 0 1.9196 -0.4138 1.8208 C 0 0 0 0 0 0 2.7693 -1.5418 1.2424 C 0 0 0 0 0 0 2.4170 -2.8833 1.4945 C 0 0 0 0 0 0 3.1869 -3.9351 0.9652 C 0 0 0 0 0 0 4.3228 -3.6539 0.1817 C 0 0 0 0 0 0 4.6980 -2.3133 -0.0758 C 0 0 0 0 0 0 3.9129 -1.2651 0.4600 C 0 0 0 0 0 0 5.9054 -2.0027 -0.9046 C 0 3 0 0 0 0 6.9887 -2.8286 -0.7187 N 0 0 0 0 0 0 3.6381 5.2659 -1.1062 O 0 0 0 0 0 0 -7.8382 -1.2715 -2.4255 N 0 0 0 0 0 0 5.8850 -0.9877 -1.6886 N 0 0 0 0 0 0 -5.7471 2.3523 1.4955 H 0 0 0 0 0 0 -3.6100 1.1279 1.3329 H 0 0 0 0 0 0 -5.4578 -1.7759 -1.2719 H 0 0 0 0 0 0 -7.7501 1.5487 0.2971 H 0 0 0 0 0 0 -9.2170 -0.1930 0.3200 H 0 0 0 0 0 0 -10.0728 -0.8862 -0.9441 H 0 0 0 0 0 0 -3.0668 -1.8100 -0.9894 H 0 0 0 0 0 0 -2.9681 -1.8154 0.7601 H 0 0 0 0 0 0 -2.0627 0.6802 -0.4773 H 0 0 0 0 0 0 -0.4148 1.7587 -1.6271 H 0 0 0 0 0 0 1.4890 4.0367 -1.9066 H 0 0 0 0 0 0 4.7515 3.9151 0.9021 H 0 0 0 0 0 0 3.8766 1.8000 1.8358 H 0 0 0 0 0 0 2.5003 0.1121 2.5787 H 0 0 0 0 0 0 1.0505 -0.8048 2.3506 H 0 0 0 0 0 0 1.5370 -3.1113 2.0815 H 0 0 0 0 0 0 2.8924 -4.9588 1.1554 H 0 0 0 0 0 0 4.8830 -4.4813 -0.2303 H 0 0 0 0 0 0 4.1863 -0.2390 0.2589 H 0 0 0 0 0 0 6.9756 -3.5629 -0.0259 H 0 0 0 0 0 0 7.8843 -2.7385 -1.1708 H 0 0 0 0 0 0 4.3628 5.6627 -0.6455 H 0 0 0 0 0 0 -8.7098 -1.5966 -2.8138 H 0 0 0 0 0 0 6.7503 -0.8556 -2.1868 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 32 2 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 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 31 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 33 2 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M CHG 2 7 1 29 1 M END > ZINC04631092 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -14.66 > 0.000105815 > 1 $$$$ ZINC04631119 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.8380 -3.7039 0.6605 C 0 0 0 0 0 0 -2.8972 -2.8041 1.1936 C 0 0 0 0 0 0 -3.1005 -1.4128 1.0923 C 0 0 0 0 0 0 -4.2621 -0.9313 0.4490 C 0 0 0 0 0 0 -5.2127 -1.8249 -0.0984 C 0 0 0 0 0 0 -4.9933 -3.2186 0.0179 C 0 0 0 0 0 0 -6.4315 -1.2976 -0.7885 C 0 3 0 0 0 0 -6.8379 -1.9935 -1.9023 N 0 0 0 0 0 0 -2.0817 -0.4502 1.6946 C 0 0 0 0 0 0 -1.5505 0.4903 0.7080 N 0 0 0 0 0 0 -2.0846 1.7564 0.4804 C 0 0 0 0 0 0 -3.1673 2.4449 1.0656 C 0 0 0 0 0 0 -3.4974 3.7372 0.6168 C 0 0 0 0 0 0 -2.7499 4.3346 -0.4154 C 0 0 0 0 0 0 -1.6652 3.6467 -0.9950 C 0 0 0 0 0 0 -1.3098 2.3492 -0.5563 C 0 0 0 0 0 0 -0.2876 1.4256 -0.9248 C 0 0 0 0 0 0 -0.4331 0.3163 -0.1302 C 0 0 0 0 0 0 0.4027 -0.9085 -0.1222 C 0 0 0 0 0 0 -0.0295 -2.0103 0.2028 O 0 0 0 0 0 0 1.6839 -0.7074 -0.4432 N 0 0 0 0 0 0 2.7016 -1.7481 -0.4679 C 0 0 0 0 0 0 4.1139 -1.1876 -0.3641 C 0 0 0 0 0 0 5.1413 -1.7117 -1.1755 C 0 0 0 0 0 0 6.4551 -1.2089 -1.0772 C 0 0 0 0 0 0 6.7627 -0.1756 -0.1591 C 0 0 0 0 0 0 5.7264 0.3476 0.6502 C 0 0 0 0 0 0 4.4138 -0.1565 0.5518 C 0 0 0 0 0 0 8.1586 0.3593 -0.0413 C 0 3 0 0 0 0 9.1696 -0.5662 -0.1475 N 0 0 0 0 0 0 -0.9365 4.2317 -1.9908 O 0 0 0 0 0 0 -6.9928 -0.2325 -0.3451 N 0 0 0 0 0 0 8.3297 1.6094 0.1887 N 0 0 0 0 0 0 -3.6680 -4.7685 0.7522 H 0 0 0 0 0 0 -2.0097 -3.1885 1.6793 H 0 0 0 0 0 0 -4.4267 0.1339 0.3727 H 0 0 0 0 0 0 -5.7082 -3.9325 -0.3660 H 0 0 0 0 0 0 -6.3076 -2.7785 -2.2508 H 0 0 0 0 0 0 -7.6194 -1.7593 -2.4929 H 0 0 0 0 0 0 -2.5590 0.1080 2.5004 H 0 0 0 0 0 0 -1.2620 -0.9888 2.1709 H 0 0 0 0 0 0 -3.7380 1.9992 1.8664 H 0 0 0 0 0 0 -4.3192 4.2775 1.0675 H 0 0 0 0 0 0 -3.0149 5.3294 -0.7463 H 0 0 0 0 0 0 0.4525 1.6054 -1.6898 H 0 0 0 0 0 0 1.9541 0.2320 -0.6877 H 0 0 0 0 0 0 2.5503 -2.4442 0.3601 H 0 0 0 0 0 0 2.5869 -2.3255 -1.3869 H 0 0 0 0 0 0 4.9215 -2.5017 -1.8819 H 0 0 0 0 0 0 7.2144 -1.6200 -1.7278 H 0 0 0 0 0 0 5.9325 1.1410 1.3569 H 0 0 0 0 0 0 3.6387 0.2473 1.1900 H 0 0 0 0 0 0 8.9756 -1.5524 -0.2408 H 0 0 0 0 0 0 10.1548 -0.3744 -0.0576 H 0 0 0 0 0 0 -1.2007 5.1165 -2.1954 H 0 0 0 0 0 0 -7.7933 0.0458 -0.8894 H 0 0 0 0 0 0 9.3008 1.8673 0.2675 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 32 2 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 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 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 33 2 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M CHG 2 7 1 29 1 M END > ZINC04631119 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -4.96236 > 8.2518e-05 > 1 $$$$ ZINC02007314 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.5856 0.2955 -2.0398 C 0 0 0 0 0 0 4.3402 -0.2160 -1.6311 C 0 0 0 0 0 0 4.2107 -0.8624 -0.3838 C 0 0 0 0 0 0 5.3463 -1.0057 0.4439 C 0 0 0 0 0 0 6.6077 -0.5017 0.0407 C 0 0 0 0 0 0 6.7142 0.1574 -1.2081 C 0 0 0 0 0 0 7.8080 -0.6600 0.9262 C 0 3 0 0 0 0 9.0008 -0.9059 0.2883 N 0 0 0 0 0 0 2.8608 -1.4071 0.0617 C 0 0 0 0 0 0 1.7910 -0.4384 -0.1172 N 0 0 0 0 0 0 0.5066 -0.6792 0.1586 C 0 0 0 0 0 0 0.1212 -1.7577 0.6002 O 0 0 0 0 0 0 -0.3948 0.4793 -0.0499 C 0 0 0 0 0 0 -0.2686 1.4815 -0.9786 C 0 0 0 0 0 0 -1.3559 2.3826 -0.7814 C 0 0 0 0 0 0 -2.1494 1.8857 0.2910 C 0 0 0 0 0 0 -1.5626 0.6925 0.7063 N 0 0 0 0 0 0 -2.0960 -0.1446 1.7808 C 0 0 0 0 0 0 -3.0390 -1.2257 1.2614 C 0 0 0 0 0 0 -2.7626 -2.5836 1.5201 C 0 0 0 0 0 0 -3.6348 -3.5892 1.0647 C 0 0 0 0 0 0 -4.7941 -3.2447 0.3434 C 0 0 0 0 0 0 -5.0866 -1.8869 0.0696 C 0 0 0 0 0 0 -4.2044 -0.8856 0.5395 C 0 0 0 0 0 0 -6.3110 -1.5086 -0.7038 C 0 3 0 0 0 0 -6.6444 -2.3428 -1.7444 N 0 0 0 0 0 0 -3.2936 2.5812 0.7337 C 0 0 0 0 0 0 -3.6679 3.7826 0.1033 C 0 0 0 0 0 0 -2.9028 4.2820 -0.9674 C 0 0 0 0 0 0 -1.7566 3.5884 -1.4041 C 0 0 0 0 0 0 -1.0110 4.0793 -2.4376 O 0 0 0 0 0 0 7.6549 -0.6049 2.1985 N 0 0 0 0 0 0 -6.9431 -0.4362 -0.3934 N 0 0 0 0 0 0 5.6700 0.7983 -2.9946 H 0 0 0 0 0 0 3.4835 -0.1100 -2.2837 H 0 0 0 0 0 0 5.2465 -1.5024 1.4003 H 0 0 0 0 0 0 7.6531 0.5775 -1.5408 H 0 0 0 0 0 0 9.0513 -1.0188 -0.7136 H 0 0 0 0 0 0 9.8897 -1.0587 0.7379 H 0 0 0 0 0 0 2.8978 -1.7068 1.1109 H 0 0 0 0 0 0 2.6358 -2.3070 -0.5145 H 0 0 0 0 0 0 2.0279 0.4888 -0.4336 H 0 0 0 0 0 0 0.4999 1.6045 -1.7266 H 0 0 0 0 0 0 -2.6370 0.4840 2.4885 H 0 0 0 0 0 0 -1.2767 -0.5769 2.3558 H 0 0 0 0 0 0 -1.8719 -2.8607 2.0688 H 0 0 0 0 0 0 -3.4095 -4.6259 1.2774 H 0 0 0 0 0 0 -5.4562 -4.0363 0.0223 H 0 0 0 0 0 0 -4.4256 0.1534 0.3426 H 0 0 0 0 0 0 -6.0618 -3.1289 -1.9922 H 0 0 0 0 0 0 -7.4192 -2.2189 -2.3759 H 0 0 0 0 0 0 -3.8782 2.2128 1.5631 H 0 0 0 0 0 0 -4.5372 4.3293 0.4437 H 0 0 0 0 0 0 -3.2024 5.2080 -1.4388 H 0 0 0 0 0 0 -1.3025 4.9191 -2.7603 H 0 0 0 0 0 0 8.5160 -0.7390 2.7048 H 0 0 0 0 0 0 -7.7408 -0.2648 -0.9842 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 32 2 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 30 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 33 2 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M CHG 2 7 1 25 1 M END > ZINC02007314 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -4.68772 > 5.59467e-05 > 1 $$$$ ZINC03941406 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.9941 4.2653 -2.4449 C 0 0 0 0 0 0 -1.7718 3.6590 -1.2930 C 0 0 0 0 0 0 -2.9062 4.3279 -0.7871 C 0 0 0 0 0 0 -3.6296 3.7898 0.2922 C 0 0 0 0 0 0 -3.2284 2.5688 0.8624 C 0 0 0 0 0 0 -2.1014 1.8933 0.3514 C 0 0 0 0 0 0 -1.3431 2.4326 -0.7278 C 0 0 0 0 0 0 -0.2576 1.5413 -0.9867 C 0 0 0 0 0 0 -0.3604 0.5023 -0.0961 C 0 0 0 0 0 0 -1.5065 0.6836 0.6986 N 0 0 0 0 0 0 -2.0141 -0.1988 1.7497 C 0 0 0 0 0 0 -2.9971 -1.2349 1.2122 C 0 0 0 0 0 0 -2.7179 -2.6100 1.3490 C 0 0 0 0 0 0 -3.6266 -3.5738 0.8744 C 0 0 0 0 0 0 -4.8261 -3.1700 0.2567 C 0 0 0 0 0 0 -5.1229 -1.7940 0.1075 C 0 0 0 0 0 0 -4.2030 -0.8363 0.5945 C 0 0 0 0 0 0 -6.3904 -1.3499 -0.5530 C 0 3 0 0 0 0 -6.7942 -2.0941 -1.6361 N 0 0 0 0 0 0 0.5422 -0.6649 0.0454 C 0 0 0 0 0 0 0.1537 -1.7703 0.4110 O 0 0 0 0 0 0 1.8301 -0.4060 -0.1968 N 0 0 0 0 0 0 2.8955 -1.3870 -0.0602 C 0 0 0 0 0 0 4.2610 -0.8098 -0.4060 C 0 0 0 0 0 0 4.4413 -0.0726 -1.5951 C 0 0 0 0 0 0 5.7022 0.4656 -1.9122 C 0 0 0 0 0 0 6.7954 0.2639 -1.0468 C 0 0 0 0 0 0 6.6378 -0.4860 0.1441 C 0 0 0 0 0 0 5.3613 -1.0158 0.4556 C 0 0 0 0 0 0 7.8006 -0.7129 1.0644 C 0 3 0 0 0 0 9.0187 -0.9156 0.4601 N 0 0 0 0 0 0 -6.9947 -0.3067 -0.1145 N 0 0 0 0 0 0 7.5945 -0.7504 2.3298 N 0 0 0 0 0 0 -0.8890 3.5445 -3.2561 H 0 0 0 0 0 0 -1.4924 5.1496 -2.8438 H 0 0 0 0 0 0 0.0021 4.5598 -2.1139 H 0 0 0 0 0 0 -3.2201 5.2709 -1.2154 H 0 0 0 0 0 0 -4.4859 4.3219 0.6849 H 0 0 0 0 0 0 -3.7801 2.1702 1.6996 H 0 0 0 0 0 0 0.4967 1.6812 -1.7458 H 0 0 0 0 0 0 -2.5154 0.4024 2.5085 H 0 0 0 0 0 0 -1.1833 -0.6751 2.2706 H 0 0 0 0 0 0 -1.7978 -2.9326 1.8184 H 0 0 0 0 0 0 -3.3981 -4.6248 0.9929 H 0 0 0 0 0 0 -5.5148 -3.9314 -0.0812 H 0 0 0 0 0 0 -4.4279 0.2150 0.4909 H 0 0 0 0 0 0 -6.2333 -2.8572 -1.9851 H 0 0 0 0 0 0 -7.6048 -1.9145 -2.2062 H 0 0 0 0 0 0 2.0735 0.5402 -0.4429 H 0 0 0 0 0 0 2.8943 -1.7753 0.9604 H 0 0 0 0 0 0 2.6937 -2.2347 -0.7183 H 0 0 0 0 0 0 3.6127 0.0813 -2.2737 H 0 0 0 0 0 0 5.8264 1.0371 -2.8231 H 0 0 0 0 0 0 7.7471 0.7052 -1.3080 H 0 0 0 0 0 0 5.2225 -1.5826 1.3673 H 0 0 0 0 0 0 9.1110 -0.9564 -0.5443 H 0 0 0 0 0 0 9.8878 -1.1048 0.9340 H 0 0 0 0 0 0 -7.8261 -0.0837 -0.6375 H 0 0 0 0 0 0 8.4337 -0.9242 2.8605 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 32 2 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 33 2 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 M CHG 2 18 1 30 1 M END > ZINC03941406 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -5.7067 > 0.000100801 > 1 $$$$ ZINC04631047 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.0842 5.2143 1.0273 C 0 0 0 0 0 0 -2.9035 4.7947 0.3583 O 0 0 0 0 0 0 -2.3753 3.5528 0.6433 C 0 0 0 0 0 0 -3.0255 2.6275 1.4986 C 0 0 0 0 0 0 -2.4803 1.3521 1.7237 C 0 0 0 0 0 0 -1.2797 0.9890 1.0917 C 0 0 0 0 0 0 -0.5940 1.8923 0.2358 C 0 0 0 0 0 0 -1.1463 3.1792 0.0287 C 0 0 0 0 0 0 -0.4350 3.9984 -0.8222 O 0 0 0 0 0 0 -0.3009 5.3653 -0.4554 C 0 0 0 0 0 0 0.5787 1.2326 -0.2454 C 0 0 0 0 0 0 0.5888 -0.0280 0.2942 C 0 0 0 0 0 0 -0.5380 -0.1867 1.1191 N 0 0 0 0 0 0 -0.9148 -1.3556 1.9120 C 0 0 0 0 0 0 -2.0393 -2.1535 1.2630 C 0 0 0 0 0 0 -3.1121 -2.6251 2.0469 C 0 0 0 0 0 0 -4.1505 -3.3695 1.4560 C 0 0 0 0 0 0 -4.1188 -3.6560 0.0767 C 0 0 0 0 0 0 -3.0452 -3.1944 -0.7222 C 0 0 0 0 0 0 -2.0167 -2.4382 -0.1194 C 0 0 0 0 0 0 -2.9816 -3.5034 -2.1829 C 0 3 0 0 0 0 -3.3625 -4.7758 -2.5372 N 0 0 0 0 0 0 1.5678 -1.1126 0.0584 C 0 0 0 0 0 0 1.2324 -2.2939 -0.0177 O 0 0 0 0 0 0 2.8330 -0.7102 -0.0433 N 0 0 0 0 0 0 3.9658 -1.5898 -0.2715 C 0 0 0 0 0 0 5.1898 -0.8063 -0.7008 C 0 0 0 0 0 0 5.0786 0.2913 -1.5780 C 0 0 0 0 0 0 6.2476 0.9854 -1.9376 C 0 0 0 0 0 0 7.4678 0.6535 -1.4789 N 0 0 0 0 0 0 7.5727 -0.3949 -0.6417 C 0 0 0 0 0 0 6.4656 -1.1550 -0.2250 C 0 0 0 0 0 0 -2.5567 -2.6111 -3.0007 N 0 0 0 0 0 0 -4.9350 4.5823 0.7698 H 0 0 0 0 0 0 -3.9499 5.2219 2.1098 H 0 0 0 0 0 0 -4.3270 6.2315 0.7201 H 0 0 0 0 0 0 -3.9567 2.8701 1.9878 H 0 0 0 0 0 0 -2.9906 0.6558 2.3711 H 0 0 0 0 0 0 0.6394 5.7514 -0.8484 H 0 0 0 0 0 0 -1.1024 5.9659 -0.8858 H 0 0 0 0 0 0 -0.2885 5.5075 0.6266 H 0 0 0 0 0 0 1.2957 1.6675 -0.9260 H 0 0 0 0 0 0 -1.2307 -1.0054 2.8959 H 0 0 0 0 0 0 -0.0560 -1.9989 2.0990 H 0 0 0 0 0 0 -3.1448 -2.4163 3.1081 H 0 0 0 0 0 0 -4.9722 -3.7178 2.0677 H 0 0 0 0 0 0 -4.9345 -4.2181 -0.3555 H 0 0 0 0 0 0 -1.1978 -2.0763 -0.7251 H 0 0 0 0 0 0 -3.5915 -5.4627 -1.8340 H 0 0 0 0 0 0 -3.3261 -5.1644 -3.4651 H 0 0 0 0 0 0 3.0324 0.2746 0.0479 H 0 0 0 0 0 0 4.1756 -2.1477 0.6425 H 0 0 0 0 0 0 3.7307 -2.3201 -1.0480 H 0 0 0 0 0 0 4.1298 0.5984 -1.9918 H 0 0 0 0 0 0 6.2003 1.8275 -2.6122 H 0 0 0 0 0 0 8.5664 -0.6352 -0.2933 H 0 0 0 0 0 0 6.6102 -1.9862 0.4497 H 0 0 0 0 0 0 -2.5398 -2.9269 -3.9562 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 33 2 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M CHG 1 21 1 M END > ZINC04631047 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -57.3547 > 8.14429e-05 > 1 $$$$ ZINC03815573 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -2.1137 -4.2041 -1.2597 C 0 0 0 0 0 0 -2.9687 -3.0940 -1.3083 C 0 0 0 0 0 0 -2.6773 -2.0090 -0.4719 C 0 0 0 0 0 0 -1.5418 -2.0608 0.3941 C 0 0 0 0 0 0 -1.4052 -0.8674 1.1838 C 0 0 0 0 0 0 -2.3777 0.0498 0.8786 C 0 0 0 0 0 0 -3.5314 -0.4825 -0.3086 S 0 0 0 0 0 0 -2.4551 1.6820 1.5662 S 0 0 0 0 0 0 -3.5989 2.3850 0.9694 O 0 0 0 0 0 0 -2.3064 1.5283 3.0188 O 0 0 0 0 0 0 -1.0240 2.4292 1.0048 N 0 0 2 0 0 0 -0.9052 2.7759 -0.4138 C 0 0 1 0 0 0 -0.1787 4.1177 -0.5851 C 0 0 0 0 0 0 1.1726 3.7879 -1.2361 C 0 0 0 0 0 0 1.0860 2.3900 -1.6287 N 0 0 0 0 0 0 -0.0377 1.8058 -1.1974 C 0 0 0 0 0 0 -0.3407 0.6251 -1.3601 O 0 0 0 0 0 0 2.2633 1.7176 -2.1819 C 0 0 0 0 0 0 2.8801 0.7030 -1.2623 C 0 0 0 0 0 0 4.1248 0.7120 -0.6864 C 0 0 0 0 0 0 4.2353 -0.4818 0.1040 C 0 0 0 0 0 0 5.2251 -1.0523 0.9212 C 0 0 0 0 0 0 4.9681 -2.2746 1.5650 C 0 0 0 0 0 0 3.8055 -2.9419 1.4432 N 0 0 0 0 0 0 2.8372 -2.4178 0.6661 C 0 0 0 0 0 0 3.0186 -1.1998 -0.0134 C 0 0 0 0 0 0 2.2231 -0.4466 -0.8546 N 0 0 0 0 0 0 -0.7315 -3.1206 0.4236 N 0 0 0 0 0 0 -1.0191 -4.1643 -0.3812 C 0 0 0 0 0 0 -2.2872 -5.0724 -1.8804 H 0 0 0 0 0 0 -3.8239 -3.0680 -1.9676 H 0 0 0 0 0 0 -0.6197 -0.7141 1.9043 H 0 0 0 0 0 0 -0.2124 1.9344 1.3682 H 0 0 0 0 0 0 -1.8947 2.8223 -0.8719 H 0 0 0 0 0 0 -0.7604 4.7689 -1.2395 H 0 0 0 0 0 0 -0.0476 4.6528 0.3569 H 0 0 0 0 0 0 1.3719 4.4274 -2.0971 H 0 0 0 0 0 0 1.9876 3.9136 -0.5213 H 0 0 0 0 0 0 1.9695 1.2278 -3.1116 H 0 0 0 0 0 0 3.0098 2.4614 -2.4631 H 0 0 0 0 0 0 4.8941 1.4605 -0.7954 H 0 0 0 0 0 0 6.1744 -0.5606 1.0551 H 0 0 0 0 0 0 5.7167 -2.7299 2.1972 H 0 0 0 0 0 0 1.9179 -2.9768 0.5861 H 0 0 0 0 0 0 1.2593 -0.6435 -1.1165 H 0 0 0 0 0 0 -0.3413 -5.0040 -0.3222 H 0 0 0 0 0 0 1 29 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 28 2 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 M END > ZINC03815573 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 12_S_11_16_13_34 > -140.652 > 0.000158465 > 1 $$$$ ZINC03815585 3D Structure written by MMmdl. 70 72 0 0 1 0 999 V2000 -5.0806 2.5499 -0.3338 C 0 3 0 0 0 0 -5.5026 1.0743 -0.5538 C 0 0 2 0 0 0 -6.8190 0.6243 0.1317 C 0 0 0 0 0 0 -7.0826 -0.8872 -0.0766 C 0 0 0 0 0 0 -5.9154 -1.7731 0.4136 C 0 0 0 0 0 0 -4.5853 -1.3789 -0.2519 C 0 0 1 0 0 0 -4.3966 0.1576 -0.0805 C 0 0 0 0 0 0 -3.3419 -2.1903 0.2813 C 0 0 1 0 0 0 -3.0347 -3.4922 -0.4815 C 0 0 0 0 0 0 -1.6453 -4.0541 -0.0954 C 0 0 0 0 0 0 -0.4990 -3.0490 -0.3690 C 0 0 0 0 0 0 -0.6932 -1.7193 0.3963 C 0 0 2 0 0 0 -2.1224 -1.2815 0.1696 C 0 0 0 0 0 0 0.2534 -0.5371 -0.0697 C 0 0 2 0 0 0 1.7079 -0.7593 0.4192 C 0 0 0 0 0 0 2.7584 0.1307 -0.2704 C 0 0 0 0 0 0 4.1664 -0.1073 0.2850 C 0 0 0 0 0 0 5.1017 0.7788 -0.3935 N 0 0 2 0 0 0 6.4299 0.7360 0.2089 C 0 0 0 0 0 0 7.1652 -0.5716 -0.1424 C 0 0 0 0 0 0 8.6307 -0.5242 0.3278 C 0 0 0 0 0 0 8.7047 1.8553 0.1611 C 0 0 0 0 0 0 7.2461 1.9237 -0.3262 C 0 0 0 0 0 0 -0.2749 0.8976 0.3097 C 0 0 0 0 0 0 0.2004 1.4488 1.3225 O 0 0 0 0 0 0 -6.1407 3.4160 -0.2754 N 0 0 0 0 0 0 -3.8786 2.9825 -0.2235 N 0 0 0 0 0 0 9.3221 0.6085 -0.2815 N 0 0 0 0 0 0 -1.2325 1.3947 -0.3499 O 0 5 0 0 0 0 -5.6139 0.9320 -1.6298 H 0 0 0 0 0 0 -6.7688 0.8326 1.2023 H 0 0 0 0 0 0 -7.6709 1.1829 -0.2565 H 0 0 0 0 0 0 -7.2619 -1.0867 -1.1344 H 0 0 0 0 0 0 -7.9975 -1.1773 0.4425 H 0 0 0 0 0 0 -6.1327 -2.8228 0.2101 H 0 0 0 0 0 0 -5.8234 -1.6871 1.4975 H 0 0 0 0 0 0 -4.6717 -1.5687 -1.3232 H 0 0 0 0 0 0 -3.5519 0.4900 -0.6760 H 0 0 0 0 0 0 -4.1908 0.3834 0.9688 H 0 0 0 0 0 0 -3.4770 -2.4262 1.3381 H 0 0 0 0 0 0 -3.8092 -4.2334 -0.2830 H 0 0 0 0 0 0 -3.0509 -3.3062 -1.5561 H 0 0 0 0 0 0 -1.6418 -4.3266 0.9607 H 0 0 0 0 0 0 -1.4583 -4.9749 -0.6486 H 0 0 0 0 0 0 0.4555 -3.4995 -0.0970 H 0 0 0 0 0 0 -0.4473 -2.8504 -1.4403 H 0 0 0 0 0 0 -0.5489 -1.8952 1.4633 H 0 0 0 0 0 0 -2.1077 -0.9022 -0.8529 H 0 0 0 0 0 0 -2.2724 -0.5019 0.9113 H 0 0 0 0 0 0 0.2707 -0.5439 -1.1596 H 0 0 0 0 0 0 1.7495 -0.6023 1.4981 H 0 0 0 0 0 0 1.9897 -1.7985 0.2604 H 0 0 0 0 0 0 2.7448 -0.0572 -1.3446 H 0 0 0 0 0 0 2.4904 1.1795 -0.1346 H 0 0 0 0 0 0 4.1700 0.0926 1.3582 H 0 0 0 0 0 0 4.4512 -1.1499 0.1422 H 0 0 0 0 0 0 4.7257 1.7159 -0.3222 H 0 0 0 0 0 0 6.3496 0.8333 1.2933 H 0 0 0 0 0 0 6.6734 -1.4247 0.3249 H 0 0 0 0 0 0 7.1266 -0.7470 -1.2186 H 0 0 0 0 0 0 9.1400 -1.4466 0.0458 H 0 0 0 0 0 0 8.6839 -0.4544 1.4156 H 0 0 0 0 0 0 9.2704 2.6962 -0.2423 H 0 0 0 0 0 0 8.7536 1.9339 1.2486 H 0 0 0 0 0 0 7.2252 1.9367 -1.4173 H 0 0 0 0 0 0 6.7988 2.8631 0.0013 H 0 0 0 0 0 0 -7.1041 3.1405 -0.3379 H 0 0 0 0 0 0 -5.9812 4.3982 -0.1217 H 0 0 0 0 0 0 -3.1357 2.2594 -0.2709 H 0 0 0 0 0 0 9.2368 0.5392 -1.2872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 2 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 30 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 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 47 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 16 54 1 0 0 0 17 18 1 0 0 0 17 55 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 57 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 19 58 1 0 0 0 20 21 1 0 0 0 20 59 1 0 0 0 20 60 1 0 0 0 21 28 1 0 0 0 21 61 1 0 0 0 21 62 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 63 1 0 0 0 22 64 1 0 0 0 23 65 1 0 0 0 23 66 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 26 67 1 0 0 0 26 68 1 0 0 0 27 69 1 0 0 0 28 70 1 0 0 0 M CHG 2 1 1 29 -1 M END > ZINC03815585 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_1_7_3_30 > 6_S_8_7_5_37 > 8_S_6_13_9_40 > 12_R_14_13_11_47 > 14_S_24_12_15_50 > -31.6605 > 7.94386e-05 > 1 $$$$ ZINC00587692 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.2608 3.5118 -0.1639 C 0 0 0 0 0 0 -4.8834 3.2935 0.2723 N 0 0 0 0 0 0 -4.2999 4.4177 1.0006 C 0 0 0 0 0 0 -4.2083 2.1402 0.0276 C 0 0 0 0 0 0 -4.8891 0.9694 -0.3815 C 0 0 0 0 0 0 -4.1880 -0.2264 -0.6325 C 0 0 0 0 0 0 -2.7877 -0.2878 -0.4751 C 0 0 0 0 0 0 -2.0987 0.8827 -0.0823 C 0 0 0 0 0 0 -2.8021 2.0771 0.1704 C 0 0 0 0 0 0 -2.0613 -1.5727 -0.7634 C 0 0 0 0 0 0 -2.5235 -2.3918 -1.5550 O 0 0 0 0 0 0 -0.9302 -1.7589 -0.0657 N 0 0 0 0 0 0 -0.0679 -2.8881 -0.0987 C 0 0 0 0 0 0 -0.5786 -4.2073 -0.1509 C 0 0 0 0 0 0 0.2945 -5.3115 -0.1011 C 0 0 0 0 0 0 1.6802 -5.1059 0.0141 C 0 0 0 0 0 0 2.1968 -3.7985 0.0670 C 0 0 0 0 0 0 1.3281 -2.6844 0.0122 C 0 0 0 0 0 0 1.8393 -1.3612 -0.0267 N 0 0 0 0 0 0 2.8145 -0.8481 0.7385 C 0 0 0 0 0 0 3.4038 -1.4794 1.6129 O 0 0 0 0 0 0 3.1964 0.5725 0.4250 C 0 0 0 0 0 0 2.2565 1.4987 -0.0861 C 0 0 0 0 0 0 2.6351 2.8285 -0.3595 C 0 0 0 0 0 0 3.9619 3.2619 -0.1182 C 0 0 0 0 0 0 4.8901 2.3410 0.4042 C 0 0 0 0 0 0 4.5133 1.0120 0.6778 C 0 0 0 0 0 0 4.4176 4.5397 -0.3565 O 0 0 0 0 0 0 3.5060 5.4901 -0.8874 C 0 0 0 0 0 0 -0.1924 -6.5837 -0.1582 O 0 0 0 0 0 0 -6.9565 2.9860 0.4913 H 0 0 0 0 0 0 -6.5289 4.5690 -0.1603 H 0 0 0 0 0 0 -6.4073 3.1505 -1.1828 H 0 0 0 0 0 0 -3.6285 4.9841 0.3540 H 0 0 0 0 0 0 -5.0624 5.1018 1.3752 H 0 0 0 0 0 0 -3.7342 4.0688 1.8656 H 0 0 0 0 0 0 -5.9615 0.9636 -0.5023 H 0 0 0 0 0 0 -4.7335 -1.1053 -0.9472 H 0 0 0 0 0 0 -1.0263 0.8890 0.0233 H 0 0 0 0 0 0 -2.2386 2.9500 0.4622 H 0 0 0 0 0 0 -0.6571 -1.0070 0.5445 H 0 0 0 0 0 0 -1.6437 -4.3739 -0.2176 H 0 0 0 0 0 0 2.3501 -5.9528 0.0553 H 0 0 0 0 0 0 3.2663 -3.6620 0.1395 H 0 0 0 0 0 0 1.4268 -0.7393 -0.7013 H 0 0 0 0 0 0 1.2346 1.2095 -0.2698 H 0 0 0 0 0 0 1.8875 3.5010 -0.7514 H 0 0 0 0 0 0 5.9036 2.6604 0.5997 H 0 0 0 0 0 0 5.2425 0.3250 1.0850 H 0 0 0 0 0 0 2.6676 5.6595 -0.2105 H 0 0 0 0 0 0 4.0179 6.4428 -1.0219 H 0 0 0 0 0 0 3.1280 5.1788 -1.8622 H 0 0 0 0 0 0 -1.1269 -6.6309 -0.2919 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 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00587692 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 7.01967 > 0.000101331 > 1 $$$$ ZINC03815580 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 6.3410 -2.3894 0.6470 C 0 3 0 0 0 0 4.9122 -2.0166 0.4053 C 0 0 0 0 0 0 3.8816 -2.9805 0.5175 C 0 0 0 0 0 0 2.5406 -2.6169 0.2866 C 0 0 0 0 0 0 2.2164 -1.2897 -0.0519 C 0 0 0 0 0 0 3.2298 -0.3094 -0.1542 C 0 0 0 0 0 0 4.5738 -0.6877 0.0610 C 0 0 0 0 0 0 2.9152 1.1106 -0.5377 C 0 0 0 0 0 0 3.7459 1.7647 -1.1643 O 0 0 0 0 0 0 1.7441 1.5834 -0.0871 N 0 0 0 0 0 0 1.1603 2.8637 -0.2667 C 0 0 0 0 0 0 1.9678 4.0243 -0.3549 C 0 0 0 0 0 0 1.3887 5.2947 -0.5211 C 0 0 0 0 0 0 -0.0076 5.4236 -0.5982 C 0 0 0 0 0 0 -0.8223 4.2819 -0.5004 C 0 0 0 0 0 0 -0.2588 3.0004 -0.3152 C 0 0 0 0 0 0 -1.1921 1.9231 -0.2798 N 0 0 0 0 0 0 -1.2036 0.8064 0.4645 C 0 0 0 0 0 0 -0.3184 0.4835 1.2578 O 0 0 0 0 0 0 -2.4206 -0.0526 0.2910 C 0 0 0 0 0 0 -3.0322 -0.2083 -0.9729 C 0 0 0 0 0 0 -4.1655 -1.0315 -1.1172 C 0 0 0 0 0 0 -4.7112 -1.7251 -0.0118 C 0 0 0 0 0 0 -4.0808 -1.5768 1.2478 C 0 0 0 0 0 0 -2.9463 -0.7550 1.3944 C 0 0 0 0 0 0 -5.9549 -2.6108 -0.2119 C 0 0 0 0 0 0 -7.1208 -1.7508 -0.7383 C 0 0 0 0 0 0 -5.6378 -3.7221 -1.2319 C 0 0 0 0 0 0 -6.4261 -3.2909 1.0919 C 0 0 0 0 0 0 6.5609 -3.2639 1.6847 N 0 0 0 0 0 0 7.2616 -1.8620 -0.0733 N 0 0 0 0 0 0 4.1035 -4.0111 0.7565 H 0 0 0 0 0 0 1.7528 -3.3557 0.3573 H 0 0 0 0 0 0 1.1823 -1.0394 -0.2446 H 0 0 0 0 0 0 5.3505 0.0600 -0.0437 H 0 0 0 0 0 0 1.1542 0.9324 0.4253 H 0 0 0 0 0 0 3.0443 3.9614 -0.2940 H 0 0 0 0 0 0 2.0184 6.1704 -0.5916 H 0 0 0 0 0 0 -0.4538 6.3992 -0.7313 H 0 0 0 0 0 0 -1.8939 4.4070 -0.5617 H 0 0 0 0 0 0 -2.0555 2.0812 -0.7751 H 0 0 0 0 0 0 -2.6373 0.2892 -1.8470 H 0 0 0 0 0 0 -4.6160 -1.1300 -2.0940 H 0 0 0 0 0 0 -4.4483 -2.0842 2.1263 H 0 0 0 0 0 0 -2.4811 -0.6591 2.3658 H 0 0 0 0 0 0 -6.8969 -1.2970 -1.7035 H 0 0 0 0 0 0 -8.0267 -2.3439 -0.8685 H 0 0 0 0 0 0 -7.3568 -0.9424 -0.0451 H 0 0 0 0 0 0 -4.8031 -4.3379 -0.8950 H 0 0 0 0 0 0 -6.4929 -4.3826 -1.3797 H 0 0 0 0 0 0 -5.3733 -3.3210 -2.2101 H 0 0 0 0 0 0 -6.6968 -2.5588 1.8538 H 0 0 0 0 0 0 -7.3087 -3.9081 0.9195 H 0 0 0 0 0 0 -5.6589 -3.9456 1.5066 H 0 0 0 0 0 0 5.8026 -3.5745 2.2742 H 0 0 0 0 0 0 7.4604 -3.5805 2.0076 H 0 0 0 0 0 0 8.1872 -2.1653 0.1810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 2 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 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 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 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 M CHG 1 1 1 M END > ZINC03815580 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -17.1676 > 8.71526e-05 > 1 $$$$ ZINC03815604 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.3121 -1.1573 1.8043 C 0 3 0 0 0 0 3.4768 -0.6470 1.0182 C 0 0 0 0 0 0 4.6964 -1.3638 0.9665 C 0 0 0 0 0 0 5.7608 -0.8932 0.1723 C 0 0 0 0 0 0 5.6148 0.2932 -0.5713 C 0 0 0 0 0 0 4.4195 1.0333 -0.5067 C 0 0 0 0 0 0 3.3546 0.5576 0.2873 C 0 0 0 0 0 0 4.3073 2.1668 -1.2721 O 0 0 0 0 0 0 3.9187 3.3632 -0.6002 C 0 0 0 0 0 0 2.7966 4.0490 -1.3970 C 0 0 0 0 0 0 1.5778 3.2469 -1.3836 N 0 0 0 0 0 0 0.7115 3.2255 -0.3644 C 0 0 0 0 0 0 0.8426 3.9267 0.6342 O 0 0 0 0 0 0 -0.3343 2.1466 -0.4156 C 0 0 0 0 0 0 -0.8272 1.6423 -1.6412 C 0 0 0 0 0 0 -1.7670 0.5916 -1.6497 C 0 0 0 0 0 0 -2.2307 0.0287 -0.4409 C 0 0 0 0 0 0 -1.7944 0.5858 0.7780 C 0 0 0 0 0 0 -0.8527 1.6306 0.7910 C 0 0 0 0 0 0 -3.1137 -1.1473 -0.4546 C 0 0 0 0 0 0 -4.4479 -0.9988 -0.8933 C 0 0 0 0 0 0 -5.3241 -2.1008 -0.9325 C 0 0 0 0 0 0 -4.8753 -3.3741 -0.5367 C 0 0 0 0 0 0 -3.5475 -3.5428 -0.1011 C 0 0 0 0 0 0 -2.6717 -2.4390 -0.0552 C 0 0 0 0 0 0 -0.9719 -2.7514 0.4829 S 0 0 0 0 0 0 -0.6981 -2.1105 1.7785 O 0 0 0 0 0 0 -0.6382 -4.1689 0.3151 O 0 0 0 0 0 0 0.0170 -1.9397 -0.6434 N 0 0 0 0 0 0 2.1399 -2.5184 1.8080 N 0 0 0 0 0 0 1.5176 -0.3164 2.3567 N 0 0 0 0 0 0 4.8317 -2.2754 1.5321 H 0 0 0 0 0 0 6.6930 -1.4405 0.1260 H 0 0 0 0 0 0 6.4296 0.6461 -1.1892 H 0 0 0 0 0 0 2.4281 1.1104 0.3216 H 0 0 0 0 0 0 3.6207 3.2057 0.4380 H 0 0 0 0 0 0 4.7887 4.0198 -0.5648 H 0 0 0 0 0 0 2.5972 5.0399 -0.9834 H 0 0 0 0 0 0 3.1119 4.2044 -2.4292 H 0 0 0 0 0 0 1.4347 2.6141 -2.1530 H 0 0 0 0 0 0 -0.4917 2.0538 -2.5830 H 0 0 0 0 0 0 -2.1219 0.2046 -2.5958 H 0 0 0 0 0 0 -2.1652 0.1956 1.7162 H 0 0 0 0 0 0 -0.5163 2.0336 1.7375 H 0 0 0 0 0 0 -4.8087 -0.0263 -1.1996 H 0 0 0 0 0 0 -6.3443 -1.9683 -1.2670 H 0 0 0 0 0 0 -5.5490 -4.2196 -0.5688 H 0 0 0 0 0 0 -3.1987 -4.5211 0.1985 H 0 0 0 0 0 0 -0.3216 -0.9770 -0.7305 H 0 0 0 0 0 0 -0.0702 -2.4148 -1.5437 H 0 0 0 0 0 0 2.6664 -3.1038 1.1796 H 0 0 0 0 0 0 1.2306 -2.9178 2.0054 H 0 0 0 0 0 0 0.7272 -0.7900 2.7774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 2 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 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 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 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M CHG 1 1 1 M END > ZINC03815604 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > -53.0102 > 0.000144031 > 1 $$$$ ZINC03831885 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 9.3897 1.2764 -0.0145 C 0 0 0 0 0 0 7.7953 -0.4411 0.7458 C 0 0 0 0 0 0 6.3697 -0.9578 0.6046 C 0 0 0 0 0 0 5.5433 -0.5746 -0.3884 C 0 0 0 0 0 0 6.0446 0.3828 -1.3607 C 0 0 0 0 0 0 7.1893 1.0650 -1.1672 C 0 0 0 0 0 0 4.1511 -1.1692 -0.5298 C 0 0 0 0 0 0 3.0338 -0.1679 -0.1917 C 0 0 0 0 0 0 1.7237 -0.7953 -0.3012 N 0 0 0 0 0 0 0.5684 -0.1897 -0.0069 C 0 0 0 0 0 0 0.5195 0.9731 0.3858 O 0 0 0 0 0 0 -0.6277 -1.0602 -0.1244 C 0 0 0 0 0 0 -0.8232 -2.1078 -0.9901 C 0 0 0 0 0 0 -2.1104 -2.6563 -0.7089 C 0 0 0 0 0 0 -2.8645 -3.7287 -1.2383 C 0 0 0 0 0 0 -4.1372 -4.0479 -0.7250 C 0 0 0 0 0 0 -4.6827 -3.3001 0.3341 C 0 0 0 0 0 0 -3.9573 -2.2216 0.8725 C 0 0 0 0 0 0 -2.6865 -1.9003 0.3513 C 0 0 0 0 0 0 -1.7773 -0.8956 0.6697 N 0 0 0 0 0 0 -2.0203 0.1224 1.6909 C 0 0 0 0 0 0 -2.6505 1.3846 1.1090 C 0 0 0 0 0 0 -2.0322 2.6355 1.3091 C 0 0 0 0 0 0 -2.6043 3.8071 0.7797 C 0 0 0 0 0 0 -3.8061 3.7384 0.0483 C 0 0 0 0 0 0 -4.4450 2.4922 -0.1583 C 0 0 0 0 0 0 -3.8568 1.3222 0.3760 C 0 0 0 0 0 0 -5.7246 2.4053 -0.9302 C 0 3 0 0 0 0 -6.6249 3.4212 -0.7124 N 0 0 0 0 0 0 7.9635 0.8927 0.1004 N 0 3 2 0 0 0 -5.9281 1.3986 -1.6984 N 0 0 0 0 0 0 9.9160 0.6287 -0.7181 H 0 0 0 0 0 0 9.4892 2.3053 -0.3642 H 0 0 0 0 0 0 9.8935 1.2076 0.9511 H 0 0 0 0 0 0 8.0514 -0.3693 1.8042 H 0 0 0 0 0 0 8.4664 -1.1762 0.2974 H 0 0 0 0 0 0 6.0535 -1.7070 1.3193 H 0 0 0 0 0 0 5.4987 0.5286 -2.2845 H 0 0 0 0 0 0 7.5981 1.7736 -1.8761 H 0 0 0 0 0 0 4.0324 -1.5259 -1.5546 H 0 0 0 0 0 0 4.0636 -2.0505 0.1085 H 0 0 0 0 0 0 3.1617 0.2125 0.8238 H 0 0 0 0 0 0 3.0726 0.6937 -0.8610 H 0 0 0 0 0 0 1.6639 -1.7623 -0.5811 H 0 0 0 0 0 0 -0.1415 -2.4712 -1.7441 H 0 0 0 0 0 0 -2.4548 -4.3211 -2.0434 H 0 0 0 0 0 0 -4.6918 -4.8807 -1.1377 H 0 0 0 0 0 0 -5.6527 -3.5630 0.7349 H 0 0 0 0 0 0 -4.3752 -1.6605 1.6932 H 0 0 0 0 0 0 -2.6862 -0.2858 2.4513 H 0 0 0 0 0 0 -1.0936 0.3476 2.2190 H 0 0 0 0 0 0 -1.1015 2.6975 1.8577 H 0 0 0 0 0 0 -2.1088 4.7569 0.9307 H 0 0 0 0 0 0 -4.2130 4.6507 -0.3644 H 0 0 0 0 0 0 -4.3341 0.3665 0.2132 H 0 0 0 0 0 0 -6.4460 4.1425 -0.0294 H 0 0 0 0 0 0 -7.5435 3.4921 -1.1196 H 0 0 0 0 0 0 7.5675 1.5453 0.7645 H 0 0 0 0 0 0 -6.8245 1.4254 -2.1569 H 0 0 0 0 0 0 1 30 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 30 1 0 0 0 6 39 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 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 31 2 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 M CHG 2 28 1 30 1 M END > ZINC03831885 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 30_R_6_2_1_58 > 43.2772 > 6.60422e-05 > 1 $$$$ ZINC04631051 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.4623 5.6819 0.8517 C 0 0 0 0 0 0 2.6580 4.5221 0.6906 O 0 0 0 0 0 0 3.0949 3.5371 -0.1702 C 0 0 0 0 0 0 4.3337 3.5820 -0.8587 C 0 0 0 0 0 0 4.7158 2.5371 -1.7207 C 0 0 0 0 0 0 3.8652 1.4336 -1.9048 C 0 0 0 0 0 0 2.6341 1.3850 -1.2249 C 0 0 0 0 0 0 2.2283 2.4311 -0.3488 C 0 0 0 0 0 0 0.9482 2.0842 0.1817 C 0 0 0 0 0 0 0.6001 0.8696 -0.3520 C 0 0 0 0 0 0 1.6172 0.4369 -1.2203 N 0 0 0 0 0 0 1.6500 -0.7801 -2.0293 C 0 0 0 0 0 0 2.5326 -1.8630 -1.4201 C 0 0 0 0 0 0 3.3929 -2.6164 -2.2448 C 0 0 0 0 0 0 4.1936 -3.6352 -1.6943 C 0 0 0 0 0 0 4.1302 -3.9167 -0.3150 C 0 0 0 0 0 0 3.2680 -3.1713 0.5243 C 0 0 0 0 0 0 2.4852 -2.1400 -0.0371 C 0 0 0 0 0 0 3.1623 -3.4702 1.9837 C 0 3 0 0 0 0 3.1424 -4.8043 2.3142 N 0 0 0 0 0 0 -0.6099 0.0633 -0.0744 C 0 0 0 0 0 0 -0.5758 -1.1647 -0.0042 O 0 0 0 0 0 0 -1.7336 0.7685 0.0712 N 0 0 0 0 0 0 -3.0389 0.1781 0.3373 C 0 0 0 0 0 0 -4.1127 1.2600 0.5193 C 0 0 0 0 0 0 -5.4708 0.6572 0.8205 C 0 0 0 0 0 0 -6.3773 0.3857 -0.2263 C 0 0 0 0 0 0 -7.6356 -0.1817 0.0552 C 0 0 0 0 0 0 -7.9909 -0.4815 1.3853 C 0 0 0 0 0 0 -7.0888 -0.2120 2.4310 C 0 0 0 0 0 0 -5.8316 0.3569 2.1510 C 0 0 0 0 0 0 -9.2037 -1.0327 1.6722 O 0 0 0 0 0 0 3.0651 -2.5051 2.8233 N 0 0 0 0 0 0 2.9669 6.3715 1.5351 H 0 0 0 0 0 0 4.4348 5.4362 1.2803 H 0 0 0 0 0 0 3.6053 6.2036 -0.0956 H 0 0 0 0 0 0 5.0133 4.4133 -0.7432 H 0 0 0 0 0 0 5.6625 2.5875 -2.2411 H 0 0 0 0 0 0 4.1581 0.6316 -2.5652 H 0 0 0 0 0 0 0.3904 2.6807 0.8882 H 0 0 0 0 0 0 2.0233 -0.5145 -3.0195 H 0 0 0 0 0 0 0.6450 -1.1659 -2.1964 H 0 0 0 0 0 0 3.4419 -2.4170 -3.3071 H 0 0 0 0 0 0 4.8549 -4.2005 -2.3377 H 0 0 0 0 0 0 4.7602 -4.6982 0.0857 H 0 0 0 0 0 0 1.8310 -1.5635 0.6015 H 0 0 0 0 0 0 3.1149 -5.5131 1.5961 H 0 0 0 0 0 0 3.0057 -5.1794 3.2382 H 0 0 0 0 0 0 -1.6655 1.7701 -0.0271 H 0 0 0 0 0 0 -3.3105 -0.4849 -0.4864 H 0 0 0 0 0 0 -2.9788 -0.4416 1.2341 H 0 0 0 0 0 0 -3.8402 1.9334 1.3334 H 0 0 0 0 0 0 -4.1883 1.8759 -0.3782 H 0 0 0 0 0 0 -6.1146 0.6105 -1.2500 H 0 0 0 0 0 0 -8.3192 -0.3829 -0.7564 H 0 0 0 0 0 0 -7.3651 -0.4405 3.4503 H 0 0 0 0 0 0 -5.1502 0.5601 2.9641 H 0 0 0 0 0 0 -9.7677 -1.1342 0.9213 H 0 0 0 0 0 0 2.9832 -2.8182 3.7762 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 33 2 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 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 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 M CHG 1 19 1 M END > ZINC04631051 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -15.6368 > 8.28016e-05 > 1 $$$$ ZINC04631158 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.3001 1.7050 2.4219 C 0 0 0 0 0 0 -2.4650 0.9626 2.6873 C 0 0 0 0 0 0 -2.6621 -0.2759 2.0506 C 0 0 0 0 0 0 -1.6924 -0.7675 1.1546 C 0 0 0 0 0 0 -0.4932 -0.0414 0.8828 C 0 0 0 0 0 0 -0.3275 1.2064 1.5325 C 0 0 0 0 0 0 0.2825 -0.8373 -0.0253 C 0 0 0 0 0 0 -0.4459 -1.9602 -0.3201 C 0 0 0 0 0 0 -1.6450 -1.9295 0.3854 N 0 0 0 0 0 0 -2.6531 -2.9804 0.3456 C 0 0 0 0 0 0 -4.0456 -2.4570 0.0127 C 0 0 0 0 0 0 -5.1522 -2.8958 0.7678 C 0 0 0 0 0 0 -6.4393 -2.3967 0.4984 C 0 0 0 0 0 0 -6.6304 -1.4564 -0.5322 C 0 0 0 0 0 0 -5.5334 -1.0146 -1.3113 C 0 0 0 0 0 0 -4.2431 -1.5256 -1.0314 C 0 0 0 0 0 0 -5.7317 -0.0157 -2.4099 C 0 3 0 0 0 0 -6.9009 -0.1331 -3.1241 N 0 0 0 0 0 0 1.6207 -0.4329 -0.5292 C 0 0 0 0 0 0 1.9281 0.7412 -0.7173 O 0 0 0 0 0 0 2.4574 -1.4648 -0.7103 N 0 0 0 0 0 0 3.8859 -1.4361 -1.0325 C 0 0 0 0 0 0 4.6786 -0.2600 -0.4716 C 0 0 0 0 0 0 5.2832 0.6734 -1.3381 C 0 0 0 0 0 0 5.9877 1.7758 -0.8138 C 0 0 0 0 0 0 6.1001 1.9563 0.5864 C 0 0 0 0 0 0 5.4935 1.0130 1.4490 C 0 0 0 0 0 0 4.7895 -0.0881 0.9235 C 0 0 0 0 0 0 6.8418 3.1284 1.1509 C 0 3 0 0 0 0 7.9786 3.5019 0.4737 N 0 0 0 0 0 0 -4.8098 0.8418 -2.6555 N 0 0 0 0 0 0 6.4199 3.6783 2.2304 N 0 0 0 0 0 0 -1.1473 2.6581 2.9105 H 0 0 0 0 0 0 -3.2027 1.3437 3.3808 H 0 0 0 0 0 0 -3.5540 -0.8475 2.2557 H 0 0 0 0 0 0 0.5659 1.7835 1.3419 H 0 0 0 0 0 0 -0.2043 -2.7840 -0.9769 H 0 0 0 0 0 0 -2.3691 -3.7311 -0.3929 H 0 0 0 0 0 0 -2.6572 -3.4775 1.3172 H 0 0 0 0 0 0 -5.0180 -3.6096 1.5701 H 0 0 0 0 0 0 -7.2776 -2.7313 1.0958 H 0 0 0 0 0 0 -7.6269 -1.0718 -0.6979 H 0 0 0 0 0 0 -3.3902 -1.1854 -1.6041 H 0 0 0 0 0 0 -7.5578 -0.8767 -2.9382 H 0 0 0 0 0 0 -7.1795 0.4434 -3.9016 H 0 0 0 0 0 0 2.0764 -2.3704 -0.4904 H 0 0 0 0 0 0 4.3389 -2.3591 -0.6689 H 0 0 0 0 0 0 3.9849 -1.4580 -2.1187 H 0 0 0 0 0 0 5.1848 0.5584 -2.4093 H 0 0 0 0 0 0 6.4133 2.4897 -1.5046 H 0 0 0 0 0 0 5.5532 1.1340 2.5226 H 0 0 0 0 0 0 4.3162 -0.7937 1.5930 H 0 0 0 0 0 0 8.3104 2.9789 -0.3232 H 0 0 0 0 0 0 8.6081 4.2414 0.7412 H 0 0 0 0 0 0 -5.0369 1.4547 -3.4215 H 0 0 0 0 0 0 6.9990 4.4442 2.5350 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 31 2 0 0 0 18 44 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 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 32 2 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M CHG 2 17 1 29 1 M END > ZINC04631158 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -4.5337 > 0.00011883 > 1 $$$$ ZINC04631162 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.5707 2.5823 -1.7974 C 0 0 0 0 0 0 -3.6744 2.1818 -1.0240 C 0 0 0 0 0 0 -3.4946 1.2564 0.0189 C 0 0 0 0 0 0 -2.2118 0.7418 0.2905 C 0 0 0 0 0 0 -1.0674 1.1607 -0.4575 C 0 0 0 0 0 0 -1.2854 2.0780 -1.5179 C 0 0 0 0 0 0 0.0696 0.4968 0.1213 C 0 0 0 0 0 0 -0.3897 -0.3377 1.1018 C 0 0 0 0 0 0 -1.7678 -0.1942 1.2240 N 0 0 0 0 0 0 -2.5790 -0.8853 2.2177 C 0 0 0 0 0 0 -3.7980 -1.5781 1.6200 C 0 0 0 0 0 0 -5.0572 -1.4226 2.2345 C 0 0 0 0 0 0 -6.1994 -2.0249 1.6768 C 0 0 0 0 0 0 -6.0898 -2.7917 0.5009 C 0 0 0 0 0 0 -4.8309 -2.9716 -0.1223 C 0 0 0 0 0 0 -3.6884 -2.3615 0.4494 C 0 0 0 0 0 0 -4.7097 -3.7880 -1.3721 C 0 3 0 0 0 0 -5.5218 -4.8951 -1.4467 N 0 0 0 0 0 0 1.4808 0.6775 -0.3058 C 0 0 0 0 0 0 2.2917 -0.2454 -0.2660 O 0 0 0 0 0 0 1.7909 1.9336 -0.6548 N 0 0 0 0 0 0 3.1050 2.5101 -0.9369 C 0 0 0 0 0 0 4.2626 1.9527 -0.1174 C 0 0 0 0 0 0 4.3511 2.2508 1.2572 C 0 0 0 0 0 0 5.3988 1.7204 2.0318 C 0 0 0 0 0 0 6.3652 0.8875 1.4348 C 0 0 0 0 0 0 6.2930 0.5814 0.0536 C 0 0 0 0 0 0 5.2335 1.1204 -0.7148 C 0 0 0 0 0 0 7.3191 -0.3016 -0.5868 C 0 3 0 0 0 0 8.6070 -0.1524 -0.1287 N 0 0 0 0 0 0 -3.8489 -3.4534 -2.2625 N 0 0 0 0 0 0 6.9701 -1.0914 -1.5357 N 0 0 0 0 0 0 -2.7126 3.2877 -2.6060 H 0 0 0 0 0 0 -4.6569 2.5836 -1.2343 H 0 0 0 0 0 0 -4.3423 0.9464 0.6104 H 0 0 0 0 0 0 -0.4621 2.4017 -2.1361 H 0 0 0 0 0 0 0.1785 -1.0026 1.7380 H 0 0 0 0 0 0 -1.9674 -1.6262 2.7343 H 0 0 0 0 0 0 -2.8872 -0.1529 2.9657 H 0 0 0 0 0 0 -5.1574 -0.8267 3.1324 H 0 0 0 0 0 0 -7.1623 -1.8849 2.1508 H 0 0 0 0 0 0 -6.9894 -3.2201 0.0820 H 0 0 0 0 0 0 -2.7206 -2.4726 -0.0222 H 0 0 0 0 0 0 -6.1274 -5.1546 -0.6817 H 0 0 0 0 0 0 -5.5553 -5.5547 -2.2071 H 0 0 0 0 0 0 1.0244 2.5879 -0.6047 H 0 0 0 0 0 0 3.3111 2.3784 -1.9999 H 0 0 0 0 0 0 3.0499 3.5869 -0.7712 H 0 0 0 0 0 0 3.6044 2.8787 1.7247 H 0 0 0 0 0 0 5.4496 1.9469 3.0887 H 0 0 0 0 0 0 7.1447 0.4751 2.0596 H 0 0 0 0 0 0 5.1486 0.8776 -1.7656 H 0 0 0 0 0 0 8.8403 0.5467 0.5612 H 0 0 0 0 0 0 9.4177 -0.6394 -0.4750 H 0 0 0 0 0 0 -3.8401 -4.0767 -3.0534 H 0 0 0 0 0 0 7.7402 -1.6236 -1.9067 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 31 2 0 0 0 18 44 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 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 32 2 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M CHG 2 17 1 29 1 M END > ZINC04631162 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -4.93532 > 0.000122032 > 1 $$$$ ZINC03815608 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.1869 -2.2823 0.6744 C 0 3 0 0 0 0 3.1259 -1.1101 0.7114 C 0 0 0 0 0 0 3.9449 -0.8436 1.8392 C 0 0 0 0 0 0 4.7604 0.3114 1.8820 C 0 0 0 0 0 0 4.7699 1.2286 0.8098 C 0 0 0 0 0 0 3.9506 0.9499 -0.3264 C 0 0 0 0 0 0 3.1619 -0.2180 -0.3850 C 0 0 0 0 0 0 4.1447 2.0452 -1.1769 N 0 0 0 0 0 0 5.0476 2.8172 -0.5387 C 0 0 0 0 0 0 5.4519 2.4143 0.6612 N 0 0 0 0 0 0 3.5733 2.3253 -2.4955 C 0 0 0 0 0 0 2.1378 1.8179 -2.6273 C 0 0 0 0 0 0 1.8883 0.9275 -3.4350 O 0 0 0 0 0 0 1.2390 2.3213 -1.7641 N 0 0 0 0 0 0 -0.0087 1.7345 -1.4338 C 0 0 0 0 0 0 -0.8608 1.1576 -2.4029 C 0 0 0 0 0 0 -2.0421 0.5033 -2.0072 C 0 0 0 0 0 0 -2.3879 0.4084 -0.6432 C 0 0 0 0 0 0 -1.5733 1.0515 0.3119 C 0 0 0 0 0 0 -0.3942 1.7144 -0.0783 C 0 0 0 0 0 0 -3.5695 -0.3614 -0.2293 C 0 0 0 0 0 0 -4.8455 0.2339 -0.3367 C 0 0 0 0 0 0 -6.0062 -0.4692 0.0400 C 0 0 0 0 0 0 -5.9068 -1.7847 0.5287 C 0 0 0 0 0 0 -4.6434 -2.3954 0.6397 C 0 0 0 0 0 0 -3.4806 -1.6903 0.2663 C 0 0 0 0 0 0 -1.8961 -2.5488 0.4158 S 0 0 0 0 0 0 -0.9668 -1.7970 1.2735 O 0 0 0 0 0 0 -2.1189 -3.9711 0.6922 O 0 0 0 0 0 0 -1.2206 -2.4980 -1.1436 N 0 0 0 0 0 0 1.5602 -2.5617 1.8557 N 0 0 0 0 0 0 1.9607 -2.8646 -0.4436 N 0 0 0 0 0 0 3.9692 -1.5236 2.6807 H 0 0 0 0 0 0 5.3916 0.5199 2.7359 H 0 0 0 0 0 0 2.5617 -0.4318 -1.2596 H 0 0 0 0 0 0 5.4212 3.7373 -0.9692 H 0 0 0 0 0 0 3.5966 3.3993 -2.6856 H 0 0 0 0 0 0 4.2003 1.8508 -3.2522 H 0 0 0 0 0 0 1.5872 3.0299 -1.1364 H 0 0 0 0 0 0 -0.6080 1.1954 -3.4541 H 0 0 0 0 0 0 -2.6752 0.0549 -2.7609 H 0 0 0 0 0 0 -1.8422 1.0148 1.3586 H 0 0 0 0 0 0 0.2245 2.1764 0.6778 H 0 0 0 0 0 0 -4.9380 1.2440 -0.7120 H 0 0 0 0 0 0 -6.9760 0.0021 -0.0473 H 0 0 0 0 0 0 -6.7989 -2.3244 0.8163 H 0 0 0 0 0 0 -4.5668 -3.4073 1.0121 H 0 0 0 0 0 0 -1.1744 -1.5326 -1.4758 H 0 0 0 0 0 0 -1.7795 -3.0730 -1.7757 H 0 0 0 0 0 0 1.7929 -1.9831 2.6452 H 0 0 0 0 0 0 0.5432 -2.6110 1.8059 H 0 0 0 0 0 0 1.2634 -3.5892 -0.3503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 2 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 36 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 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M CHG 1 1 1 M END > ZINC03815608 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -36.6238 > 9.45733e-05 > 1 $$$$ ZINC03815612 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 5.5928 -2.7560 -1.0011 C 0 3 0 0 0 0 5.0101 -1.4323 -0.6164 C 0 0 0 0 0 0 5.0121 -0.3560 -1.5349 C 0 0 0 0 0 0 4.4435 0.8844 -1.1857 C 0 0 0 0 0 0 3.8636 1.0644 0.0869 C 0 0 0 0 0 0 3.8759 0.0026 1.0152 C 0 0 0 0 0 0 4.4395 -1.2395 0.6651 C 0 0 0 0 0 0 3.1840 2.3852 0.4421 C 0 0 0 0 0 0 1.6603 2.3931 0.2917 C 0 0 0 0 0 0 0.9831 3.7220 0.6139 C 0 0 0 0 0 0 1.6531 4.6958 0.9672 O 0 0 0 0 0 0 -0.3738 3.7217 0.4822 N 0 0 0 0 0 0 -1.0880 2.5424 0.0781 C 0 0 0 0 0 0 -2.4967 2.5143 -0.0549 C 0 0 0 0 0 0 -3.1511 1.3317 -0.4507 C 0 0 0 0 0 0 -2.4167 0.1564 -0.7195 C 0 0 0 0 0 0 -1.0131 0.1907 -0.5934 C 0 0 0 0 0 0 -0.3483 1.3644 -0.1956 C 0 0 0 0 0 0 1.0426 1.3352 -0.0751 N 0 0 0 0 0 0 -3.0913 -1.1234 -1.1431 C 0 0 0 0 0 0 -2.9682 -1.4940 -2.6148 C 0 0 0 0 0 0 -4.3071 -1.1052 -2.0592 C 0 0 0 0 0 0 -2.9900 -2.2887 -0.1934 C 0 0 0 0 0 0 -2.2353 -3.2346 -0.4307 O 0 0 0 0 0 0 -3.7331 -2.2443 0.9356 N 0 0 0 0 0 0 -4.6664 -1.1893 1.3346 C 0 0 0 0 0 0 -5.4608 -1.7613 2.5094 C 0 0 0 0 0 0 -4.5177 -2.7842 3.1274 C 0 0 0 0 0 0 -3.7112 -3.3090 1.9383 C 0 0 0 0 0 0 -1.1285 4.9521 0.7633 C 0 0 0 0 0 0 6.2524 -3.4334 -0.0028 N 0 0 0 0 0 0 5.4947 -3.1594 -2.2150 N 0 0 0 0 0 0 5.4326 -0.4796 -2.5241 H 0 0 0 0 0 0 4.4299 1.6900 -1.9080 H 0 0 0 0 0 0 3.4155 0.1320 1.9859 H 0 0 0 0 0 0 4.3942 -2.0438 1.3853 H 0 0 0 0 0 0 3.5998 3.1817 -0.1767 H 0 0 0 0 0 0 3.4333 2.6441 1.4720 H 0 0 0 0 0 0 -3.0998 3.3878 0.1419 H 0 0 0 0 0 0 -4.2278 1.3328 -0.5424 H 0 0 0 0 0 0 -0.4394 -0.7018 -0.8014 H 0 0 0 0 0 0 -2.4637 -0.7851 -3.2682 H 0 0 0 0 0 0 -2.8414 -2.5405 -2.8882 H 0 0 0 0 0 0 -5.0397 -1.9047 -1.9615 H 0 0 0 0 0 0 -4.7165 -0.1405 -2.3502 H 0 0 0 0 0 0 -4.0964 -0.3173 1.6579 H 0 0 0 0 0 0 -5.3310 -0.8843 0.5257 H 0 0 0 0 0 0 -6.3549 -2.2653 2.1388 H 0 0 0 0 0 0 -5.7805 -0.9963 3.2182 H 0 0 0 0 0 0 -5.0426 -3.5751 3.6648 H 0 0 0 0 0 0 -3.8505 -2.2881 3.8339 H 0 0 0 0 0 0 -4.1791 -4.2000 1.5162 H 0 0 0 0 0 0 -2.6929 -3.5726 2.2294 H 0 0 0 0 0 0 -0.5083 5.8017 1.0534 H 0 0 0 0 0 0 -1.6884 5.2611 -0.1197 H 0 0 0 0 0 0 -1.8329 4.7845 1.5785 H 0 0 0 0 0 0 6.3636 -3.0311 0.9161 H 0 0 0 0 0 0 6.7154 -4.3224 -0.0983 H 0 0 0 0 0 0 5.9330 -4.0523 -2.3706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 2 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 19 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 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 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 M CHG 1 1 1 M END > ZINC03815612 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > 61.1375 > 0.000106189 > 1 $$$$ ZINC03815594 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -7.9368 -2.2961 0.1833 C 0 3 0 0 0 0 -6.6294 -1.5670 0.1358 C 0 0 0 0 0 0 -5.4586 -2.2305 -0.2995 C 0 0 0 0 0 0 -4.2231 -1.5549 -0.3322 C 0 0 0 0 0 0 -4.1388 -0.2063 0.0634 C 0 0 0 0 0 0 -5.3030 0.4673 0.4887 C 0 0 0 0 0 0 -6.5402 -0.2080 0.5247 C 0 0 0 0 0 0 -2.9478 0.4037 0.0250 N 0 0 0 0 0 0 -2.5717 1.7656 0.3596 C 0 0 0 0 0 0 -1.0933 1.9479 0.1873 C 0 0 0 0 0 0 -0.3146 0.9539 -0.2508 N 0 0 0 0 0 0 0.9356 1.5400 -0.2431 C 0 0 0 0 0 0 2.1917 1.0075 -0.5946 C 0 0 0 0 0 0 3.3622 1.7945 -0.4986 C 0 0 0 0 0 0 3.2767 3.1336 -0.0567 C 0 0 0 0 0 0 2.0300 3.6881 0.2967 C 0 0 0 0 0 0 0.8730 2.8921 0.2041 C 0 0 0 0 0 0 -0.4743 3.1155 0.4717 N 0 0 0 0 0 0 -1.0820 4.3418 0.9580 C 0 0 0 0 0 0 4.7128 1.1982 -0.8622 C 0 0 0 0 0 0 4.9084 -0.0995 -0.2354 N 0 0 0 0 0 0 5.1662 -0.3602 1.0694 C 0 0 0 0 0 0 5.3023 -1.6447 1.3945 N 0 0 0 0 0 0 5.1127 -2.2795 0.1838 C 0 0 0 0 0 0 4.8616 -1.3421 -0.8596 C 0 0 0 0 0 0 4.6299 -1.7608 -2.1846 C 0 0 0 0 0 0 4.6519 -3.1380 -2.4842 C 0 0 0 0 0 0 4.9018 -4.0801 -1.4641 C 0 0 0 0 0 0 5.1294 -3.6525 -0.1384 C 0 0 0 0 0 0 5.2861 0.7305 2.0831 C 0 0 0 0 0 0 -8.7455 -2.0051 1.2562 N 0 0 0 0 0 0 -8.2076 -3.1590 -0.7261 N 0 0 0 0 0 0 -5.4966 -3.2650 -0.6132 H 0 0 0 0 0 0 -3.3374 -2.0794 -0.6659 H 0 0 0 0 0 0 -5.2558 1.5055 0.7860 H 0 0 0 0 0 0 -7.4157 0.3413 0.8397 H 0 0 0 0 0 0 -2.1072 -0.0943 -0.2735 H 0 0 0 0 0 0 -2.8404 1.9860 1.3932 H 0 0 0 0 0 0 -3.0962 2.4688 -0.2882 H 0 0 0 0 0 0 2.2446 -0.0177 -0.9274 H 0 0 0 0 0 0 4.1696 3.7411 0.0147 H 0 0 0 0 0 0 1.9655 4.7103 0.6355 H 0 0 0 0 0 0 -1.8630 4.6677 0.2705 H 0 0 0 0 0 0 -1.5144 4.1744 1.9448 H 0 0 0 0 0 0 -0.3363 5.1333 1.0341 H 0 0 0 0 0 0 5.5261 1.8599 -0.5616 H 0 0 0 0 0 0 4.7806 1.0937 -1.9453 H 0 0 0 0 0 0 4.4403 -1.0369 -2.9618 H 0 0 0 0 0 0 4.4813 -3.4753 -3.4982 H 0 0 0 0 0 0 4.9223 -5.1357 -1.6991 H 0 0 0 0 0 0 5.3232 -4.3674 0.6460 H 0 0 0 0 0 0 6.0708 1.4302 1.7971 H 0 0 0 0 0 0 4.3419 1.2678 2.1704 H 0 0 0 0 0 0 5.5359 0.3140 3.0592 H 0 0 0 0 0 0 -8.4377 -1.3855 1.9913 H 0 0 0 0 0 0 -9.6327 -2.4364 1.4589 H 0 0 0 0 0 0 -9.1009 -3.6051 -0.5946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 2 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 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 46 1 0 0 0 20 47 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 M CHG 1 1 1 M END > ZINC03815594 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -19.3534 > 6.9112e-05 > 1 $$$$ ZINC03815601 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.7218 2.3596 -2.4355 C 0 3 0 0 0 0 -0.9604 2.3277 -0.9603 C 0 0 0 0 0 0 0.0663 2.5554 -0.0166 C 0 0 0 0 0 0 -0.1543 2.2716 1.3482 C 0 0 0 0 0 0 -1.3602 1.6656 1.7515 C 0 0 0 0 0 0 -2.3981 1.4643 0.8183 C 0 0 0 0 0 0 -2.2307 1.9265 -0.5060 C 0 0 0 0 0 0 -3.4358 0.6024 1.1151 O 0 0 0 0 0 0 -3.1859 -0.6527 0.6103 C 0 0 0 0 0 0 -3.3740 -0.8283 -0.7673 C 0 0 0 0 0 0 -2.3169 -1.4461 -1.4561 C 0 0 0 0 0 0 -1.4339 -2.2662 -0.7374 C 0 0 0 0 0 0 -1.4742 -2.1948 0.6611 C 0 0 0 0 0 0 -2.3157 -1.3832 1.3376 N 0 0 0 0 0 0 -0.4389 -2.7130 1.3933 O 0 0 0 0 0 0 0.5931 -1.8420 1.6539 C 0 0 0 0 0 0 0.8922 -1.4977 2.9870 C 0 0 0 0 0 0 1.9182 -0.5742 3.2690 C 0 0 0 0 0 0 2.6540 0.0079 2.2176 C 0 0 0 0 0 0 2.3695 -0.3380 0.8794 C 0 0 0 0 0 0 1.3468 -1.2662 0.6048 C 0 0 0 0 0 0 3.1141 0.2538 -0.2267 C 0 0 0 0 0 0 2.5202 0.8925 -1.2396 N 0 0 0 0 0 0 3.5541 1.2873 -2.0851 C 0 0 0 0 0 0 4.7507 0.8855 -1.5514 C 0 0 0 0 0 0 4.4554 0.2192 -0.3698 N 0 0 0 0 0 0 5.4249 -0.4032 0.5121 C 0 0 0 0 0 0 -1.8529 -0.8243 -2.7425 C 0 0 0 0 0 0 -2.5255 0.0957 -3.2513 O 0 0 0 0 0 0 -1.4809 1.1714 3.0130 O 0 0 0 0 0 0 0.2645 1.5469 -2.9167 N 0 0 0 0 0 0 -1.4261 3.1464 -3.1633 N 0 0 0 0 0 0 -0.6432 -0.9062 -3.0532 O 0 5 0 0 0 0 1.0388 2.9006 -0.3364 H 0 0 0 0 0 0 0.6419 2.4044 2.0667 H 0 0 0 0 0 0 -3.0065 1.7572 -1.2395 H 0 0 0 0 0 0 -4.0061 -0.1399 -1.3087 H 0 0 0 0 0 0 -0.6060 -2.7412 -1.2433 H 0 0 0 0 0 0 0.3147 -1.9281 3.7924 H 0 0 0 0 0 0 2.1285 -0.3036 4.2935 H 0 0 0 0 0 0 3.4288 0.7269 2.4394 H 0 0 0 0 0 0 1.1383 -1.5201 -0.4246 H 0 0 0 0 0 0 3.3619 1.8243 -3.0035 H 0 0 0 0 0 0 5.7607 1.0042 -1.9171 H 0 0 0 0 0 0 5.0409 -1.3568 0.8771 H 0 0 0 0 0 0 6.3566 -0.5873 -0.0234 H 0 0 0 0 0 0 5.6261 0.2513 1.3601 H 0 0 0 0 0 0 -2.0698 0.4246 3.0084 H 0 0 0 0 0 0 0.9514 1.2274 -2.2348 H 0 0 0 0 0 0 -0.1386 0.6118 -3.1670 H 0 0 0 0 0 0 -1.1858 2.9704 -4.1259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 2 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 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M CHG 2 1 1 33 -1 M END > ZINC03815601 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > -152.129 > 9.92873e-05 > 1 $$$$ ZINC03791107 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 10.4573 -0.3269 0.8792 C 0 0 0 0 0 0 9.3950 0.6792 0.4822 C 0 3 0 0 0 0 8.1252 0.1505 0.2704 N 0 0 0 0 0 0 7.7240 -1.2511 0.3645 C 0 0 0 0 0 0 6.3057 -1.3291 -0.2028 C 0 0 0 0 0 0 5.7449 0.0682 0.0511 C 0 0 1 0 0 0 6.9723 0.9652 -0.0907 C 0 0 0 0 0 0 4.7862 0.4516 -0.9183 O 0 0 0 0 0 0 3.4607 0.1429 -0.6991 C 0 0 0 0 0 0 2.5142 0.8051 -1.5044 C 0 0 0 0 0 0 1.1364 0.5825 -1.3267 C 0 0 0 0 0 0 0.6785 -0.3200 -0.3426 C 0 0 0 0 0 0 1.6230 -1.0030 0.4508 C 0 0 0 0 0 0 3.0013 -0.7752 0.2778 C 0 0 0 0 0 0 -0.8168 -0.5587 -0.1213 C 0 0 2 0 0 0 -1.5608 -0.9780 -1.4206 C 0 0 0 0 0 0 -3.0306 -1.2991 -1.1910 C 0 0 0 0 0 0 -3.4611 -2.6155 -0.9211 C 0 0 0 0 0 0 -4.7951 -2.8564 -0.5295 C 0 0 0 0 0 0 -5.6853 -1.7746 -0.3589 C 0 0 0 0 0 0 -6.9771 -1.9720 0.1704 C 0 0 0 0 0 0 -7.7982 -0.8596 0.4542 C 0 0 0 0 0 0 -7.3456 0.4523 0.1698 C 0 0 0 0 0 0 -6.0930 0.6387 -0.4435 C 0 0 0 0 0 0 -5.2567 -0.4643 -0.6747 C 0 0 0 0 0 0 -3.9546 -0.2409 -1.1422 C 0 0 0 0 0 0 -8.1284 1.6476 0.5734 C 0 3 0 0 0 0 -8.5753 1.6336 1.8721 N 0 0 0 0 0 0 -1.4249 0.6939 0.5518 C 0 0 0 0 0 0 -1.6319 1.7046 -0.1603 O 0 0 0 0 0 0 9.7072 1.9197 0.3667 N 0 0 0 0 0 0 -8.3198 2.5995 -0.2651 N 0 0 0 0 0 0 -1.7314 0.6050 1.7620 O 0 5 0 0 0 0 10.6287 -1.0377 0.0704 H 0 0 0 0 0 0 11.4055 0.1629 1.1016 H 0 0 0 0 0 0 10.1505 -0.8765 1.7696 H 0 0 0 0 0 0 8.3957 -1.9144 -0.1827 H 0 0 0 0 0 0 7.7249 -1.5559 1.4125 H 0 0 0 0 0 0 5.7099 -2.1259 0.2438 H 0 0 0 0 0 0 6.3444 -1.5147 -1.2779 H 0 0 0 0 0 0 5.3705 0.1621 1.0725 H 0 0 0 0 0 0 7.0853 1.2947 -1.1252 H 0 0 0 0 0 0 6.8821 1.8580 0.5307 H 0 0 0 0 0 0 2.8407 1.5148 -2.2494 H 0 0 0 0 0 0 0.4217 1.1344 -1.9215 H 0 0 0 0 0 0 1.2843 -1.6884 1.2141 H 0 0 0 0 0 0 3.6767 -1.3137 0.9207 H 0 0 0 0 0 0 -0.9262 -1.3756 0.5922 H 0 0 0 0 0 0 -1.4934 -0.1818 -2.1624 H 0 0 0 0 0 0 -1.0702 -1.8467 -1.8580 H 0 0 0 0 0 0 -2.7569 -3.4335 -0.9640 H 0 0 0 0 0 0 -5.1024 -3.8641 -0.2922 H 0 0 0 0 0 0 -7.3144 -2.9714 0.4081 H 0 0 0 0 0 0 -8.7669 -1.0253 0.9036 H 0 0 0 0 0 0 -5.7244 1.6339 -0.6570 H 0 0 0 0 0 0 -3.6134 0.7668 -1.3392 H 0 0 0 0 0 0 -8.2283 0.9226 2.5009 H 0 0 0 0 0 0 -8.9448 2.4305 2.3620 H 0 0 0 0 0 0 10.6849 2.0661 0.5687 H 0 0 0 0 0 0 -8.8479 3.3625 0.1227 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 3 1 0 0 0 2 31 2 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 32 2 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 M CHG 3 2 1 27 1 33 -1 M END > ZINC03791107 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_8_7_5_41 > 15_S_29_12_16_48 > -37.0057 > 6.60201e-05 > 1 $$$$ ZINC04631156 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 5.4009 0.6836 2.0802 C 0 0 0 0 0 0 6.6209 1.1110 1.5293 C 0 0 0 0 0 0 6.9815 0.7004 0.2332 C 0 0 0 0 0 0 6.1464 -0.1354 -0.5313 C 0 0 0 0 0 0 4.9102 -0.5656 0.0299 C 0 0 0 0 0 0 4.5477 -0.1517 1.3355 C 0 0 0 0 0 0 4.0756 -1.4053 -0.7511 C 0 0 0 0 0 0 4.5005 -1.7572 -2.0448 C 0 0 0 0 0 0 5.7395 -1.2850 -2.5042 C 0 0 0 0 0 0 6.5366 -0.4921 -1.7701 N 0 0 0 0 0 0 2.7206 -1.8868 -0.2687 C 0 0 0 0 0 0 1.7693 -0.7908 -0.2862 N 0 0 0 0 0 0 0.4790 -0.9056 0.0247 C 0 0 0 0 0 0 -0.0260 -1.9721 0.3634 O 0 0 0 0 0 0 -0.2859 0.3641 -0.0212 C 0 0 0 0 0 0 -0.1059 1.4299 -0.8679 C 0 0 0 0 0 0 -1.0995 2.4031 -0.5401 C 0 0 0 0 0 0 -1.8764 1.8893 0.5384 C 0 0 0 0 0 0 -1.3752 0.6243 0.8290 N 0 0 0 0 0 0 -1.9184 -0.2466 1.8716 C 0 0 0 0 0 0 -2.9531 -1.2265 1.3277 C 0 0 0 0 0 0 -2.8516 -2.5971 1.6418 C 0 0 0 0 0 0 -3.7944 -3.5151 1.1439 C 0 0 0 0 0 0 -4.8455 -3.0695 0.3194 C 0 0 0 0 0 0 -4.9603 -1.6975 -0.0092 C 0 0 0 0 0 0 -4.0169 -0.7828 0.5118 C 0 0 0 0 0 0 -6.0544 -1.2138 -0.9049 C 0 3 0 0 0 0 -6.3500 -2.0249 -1.9746 N 0 0 0 0 0 0 -2.9394 2.6301 1.0950 C 0 0 0 0 0 0 -3.2528 3.8992 0.5747 C 0 0 0 0 0 0 -2.5069 4.4168 -0.4999 C 0 0 0 0 0 0 -1.4410 3.6799 -1.0483 C 0 0 0 0 0 0 -0.7364 4.2137 -2.0877 O 0 0 0 0 0 0 -6.6151 -0.0858 -0.6620 N 0 0 0 0 0 0 5.1245 0.9949 3.0793 H 0 0 0 0 0 0 7.2817 1.7501 2.0984 H 0 0 0 0 0 0 7.9181 1.0241 -0.1948 H 0 0 0 0 0 0 3.6219 -0.4661 1.7910 H 0 0 0 0 0 0 3.8997 -2.3859 -2.6866 H 0 0 0 0 0 0 6.0968 -1.5432 -3.4908 H 0 0 0 0 0 0 2.8039 -2.3073 0.7349 H 0 0 0 0 0 0 2.3589 -2.6947 -0.9074 H 0 0 0 0 0 0 2.1299 0.1214 -0.5191 H 0 0 0 0 0 0 0.6361 1.5228 -1.6462 H 0 0 0 0 0 0 -2.3818 0.3640 2.6467 H 0 0 0 0 0 0 -1.1026 -0.7719 2.3697 H 0 0 0 0 0 0 -2.0368 -2.9525 2.2589 H 0 0 0 0 0 0 -3.7013 -4.5631 1.3965 H 0 0 0 0 0 0 -5.5616 -3.7937 -0.0424 H 0 0 0 0 0 0 -4.1037 0.2670 0.2699 H 0 0 0 0 0 0 -5.8061 -2.8547 -2.1616 H 0 0 0 0 0 0 -7.0199 -1.8259 -2.6993 H 0 0 0 0 0 0 -3.5112 2.2402 1.9234 H 0 0 0 0 0 0 -4.0589 4.4824 0.9987 H 0 0 0 0 0 0 -2.7430 5.3935 -0.9007 H 0 0 0 0 0 0 0.0460 3.7327 -2.3091 H 0 0 0 0 0 0 -7.3243 0.1549 -1.3351 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 32 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 34 2 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 M CHG 1 27 1 M END > ZINC04631156 > 19 > CORINA 3.44 0027 09.01.2008 > 1 > -48.2989 > 8.30887e-05 > 1 $$$$ ZINC04631194 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 3.2466 -3.8482 -2.0317 C 0 0 0 0 0 0 3.2033 -3.7592 -0.6280 C 0 0 0 0 0 0 3.1262 -2.5016 0.0040 C 0 0 0 0 0 0 3.0984 -1.3144 -0.7664 C 0 0 0 0 0 0 3.1169 -1.4141 -2.1765 C 0 0 0 0 0 0 3.1716 -2.6747 -2.8072 C 0 0 0 0 0 0 3.0079 -0.2621 -2.9615 C 0 0 0 0 0 0 2.9405 0.9795 -2.3129 C 0 0 0 0 0 0 2.9507 1.0969 -0.9758 N 0 0 0 0 0 0 3.0633 -0.0087 -0.2103 C 0 0 0 0 0 0 3.1644 0.3152 1.2822 C 0 0 0 0 0 0 1.9745 0.9957 1.7789 N 0 0 0 0 0 0 0.7500 0.4843 1.6590 C 0 0 0 0 0 0 0.5714 -0.7283 1.5515 O 0 0 0 0 0 0 -0.3553 1.4796 1.5876 C 0 0 0 0 0 0 -0.2577 2.8164 1.2858 C 0 0 0 0 0 0 -1.5862 3.3384 1.2207 C 0 0 0 0 0 0 -2.4902 2.2716 1.4931 C 0 0 0 0 0 0 -1.7171 1.1386 1.7265 N 0 0 0 0 0 0 -2.2932 -0.1627 2.0708 C 0 0 0 0 0 0 -2.4742 -1.1161 0.8899 C 0 0 0 0 0 0 -3.3505 -2.2144 1.0133 C 0 0 0 0 0 0 -3.4113 -3.1962 0.0042 C 0 0 0 0 0 0 -2.5554 -3.1149 -1.1130 C 0 0 0 0 0 0 -1.6769 -2.0151 -1.2470 C 0 0 0 0 0 0 -1.7014 -0.9902 -0.2839 C 0 0 0 0 0 0 -0.6431 -1.9569 -2.3166 C 0 3 0 0 0 0 0.0632 -3.1190 -2.4950 N 0 0 0 0 0 0 -3.8851 2.4738 1.4869 C 0 0 0 0 0 0 -4.4036 3.7520 1.2094 C 0 0 0 0 0 0 -3.5269 4.8181 0.9373 C 0 0 0 0 0 0 -2.1349 4.6140 0.9424 C 0 0 0 0 0 0 -1.3119 5.6681 0.6697 O 0 0 0 0 0 0 -0.4252 -0.8551 -2.9360 N 0 0 0 0 0 0 3.3589 -4.8152 -2.5059 H 0 0 0 0 0 0 3.2650 -4.6585 -0.0265 H 0 0 0 0 0 0 3.0994 -2.4791 1.0834 H 0 0 0 0 0 0 3.2507 -2.7415 -3.8843 H 0 0 0 0 0 0 3.0465 -0.2898 -4.0403 H 0 0 0 0 0 0 2.8805 1.8988 -2.8785 H 0 0 0 0 0 0 4.0215 0.9731 1.4299 H 0 0 0 0 0 0 3.3602 -0.5619 1.8948 H 0 0 0 0 0 0 2.0359 1.9973 1.8586 H 0 0 0 0 0 0 0.6429 3.3796 1.0962 H 0 0 0 0 0 0 -3.2566 -0.0058 2.5567 H 0 0 0 0 0 0 -1.6681 -0.6400 2.8262 H 0 0 0 0 0 0 -3.9615 -2.3234 1.8995 H 0 0 0 0 0 0 -4.0869 -4.0341 0.1147 H 0 0 0 0 0 0 -2.5770 -3.9028 -1.8529 H 0 0 0 0 0 0 -1.0287 -0.1551 -0.4070 H 0 0 0 0 0 0 -0.1046 -3.8692 -1.8413 H 0 0 0 0 0 0 1.0352 -3.1097 -2.7725 H 0 0 0 0 0 0 -4.5638 1.6595 1.6898 H 0 0 0 0 0 0 -5.4719 3.9203 1.2038 H 0 0 0 0 0 0 -3.9233 5.8016 0.7237 H 0 0 0 0 0 0 -0.3934 5.4677 0.7537 H 0 0 0 0 0 0 0.3261 -0.9277 -3.6025 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 32 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 34 2 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 M CHG 1 27 1 M END > ZINC04631194 > 19 > CORINA 3.44 0027 09.01.2008 > 1 > -87.1076 > 8.96076e-05 > 1 $$$$