ZINC03814995 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -3.8436 0.4545 -0.5123 C 0 0 0 0 0 0 -2.6125 0.7593 0.7825 S 0 0 0 0 0 0 -1.3361 -0.4428 0.5025 C 0 0 0 0 0 0 -1.7312 -1.7931 0.5754 C 0 0 0 0 0 0 -0.8033 -2.8256 0.3768 C 0 0 0 0 0 0 0.5347 -2.5055 0.1042 C 0 0 0 0 0 0 0.9656 -1.1667 0.0277 C 0 0 0 0 0 0 0.0285 -0.1119 0.2268 C 0 0 0 0 0 0 0.5924 1.1893 0.1206 C 0 0 0 0 0 0 1.8915 1.3952 -0.1391 N 0 0 0 0 0 0 2.6382 0.3228 -0.3046 C 0 0 0 0 0 0 2.2657 -0.9353 -0.2331 N 0 0 0 0 0 0 3.9517 0.5391 -0.5739 N 0 0 0 0 0 0 -0.0880 2.3319 0.2618 N 0 0 0 0 0 0 -3.3816 0.5296 -1.4970 H 0 0 0 0 0 0 -4.2793 -0.5387 -0.4076 H 0 0 0 0 0 0 -4.6453 1.1904 -0.4498 H 0 0 0 0 0 0 -2.7600 -2.0414 0.7977 H 0 0 0 0 0 0 -1.1161 -3.8580 0.4374 H 0 0 0 0 0 0 1.2612 -3.2893 -0.0499 H 0 0 0 0 0 0 4.3040 1.4684 -0.4161 H 0 0 0 0 0 0 4.5758 -0.2440 -0.4778 H 0 0 0 0 0 0 -1.0561 2.3085 0.5584 H 0 0 0 0 0 0 0.3978 3.2140 0.2764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 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 18 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 M END > ZINC03814995 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -104.538 > 0.000138273 > 1 $$$$ ZINC00006616 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.1181 2.1176 -0.4875 C 0 0 0 0 0 0 -2.5946 1.9329 -0.5809 C 0 0 0 0 0 0 -1.9340 3.2102 -1.1271 C 0 0 0 0 0 0 -2.0000 1.4958 0.7789 C 0 0 0 0 0 0 -0.7505 0.6316 0.6437 C 0 0 0 0 0 0 -0.7557 -0.7844 0.7493 C 0 0 0 0 0 0 0.3639 -1.5140 0.5869 N 0 0 0 0 0 0 1.5143 -0.8544 0.3236 C 0 0 0 0 0 0 1.4987 0.5746 0.2316 C 0 0 0 0 0 0 0.3792 1.3156 0.3954 N 0 0 0 0 0 0 2.7548 1.1485 -0.0460 C 0 0 0 0 0 0 3.8862 0.4629 -0.2056 N 0 0 0 0 0 0 3.7484 -0.8565 -0.0928 C 0 0 0 0 0 0 2.6479 -1.5563 0.1584 N 0 0 0 0 0 0 4.8561 -1.5685 -0.2489 N 0 0 0 0 0 0 2.8737 2.4792 -0.1625 N 0 0 0 0 0 0 -2.0100 -1.6047 1.0365 C 0 0 0 0 0 0 -2.8956 -1.8766 -0.2003 C 0 0 0 0 0 0 -2.1434 -2.6024 -1.3291 C 0 0 0 0 0 0 -4.1619 -2.6518 0.1940 C 0 0 0 0 0 0 -4.3807 2.9018 0.2236 H 0 0 0 0 0 0 -4.5412 2.3925 -1.4544 H 0 0 0 0 0 0 -4.6122 1.1993 -0.1682 H 0 0 0 0 0 0 -2.4206 1.1339 -1.3030 H 0 0 0 0 0 0 -2.0724 4.0538 -0.4502 H 0 0 0 0 0 0 -0.8618 3.0734 -1.2700 H 0 0 0 0 0 0 -2.3534 3.4885 -2.0943 H 0 0 0 0 0 0 -2.7503 0.9616 1.3565 H 0 0 0 0 0 0 -1.7617 2.3718 1.3838 H 0 0 0 0 0 0 4.8265 -2.5737 -0.1974 H 0 0 0 0 0 0 5.7297 -1.1171 -0.4647 H 0 0 0 0 0 0 2.0731 3.0454 0.0795 H 0 0 0 0 0 0 3.7836 2.9093 -0.1830 H 0 0 0 0 0 0 -1.7015 -2.5610 1.4632 H 0 0 0 0 0 0 -2.5870 -1.1290 1.8280 H 0 0 0 0 0 0 -3.2240 -0.9170 -0.5964 H 0 0 0 0 0 0 -1.7446 -3.5589 -0.9888 H 0 0 0 0 0 0 -2.7971 -2.7978 -2.1796 H 0 0 0 0 0 0 -1.3053 -2.0105 -1.6983 H 0 0 0 0 0 0 -4.7342 -2.1167 0.9525 H 0 0 0 0 0 0 -4.8178 -2.7992 -0.6648 H 0 0 0 0 0 0 -3.9164 -3.6359 0.5953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 M END > ZINC00006616 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -51.171 > 9.67895e-05 > 1 $$$$ ZINC03814933 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.0548 1.3235 -0.0440 C 0 0 0 0 0 0 3.9339 1.6251 -0.8407 C 0 0 0 0 0 0 2.8391 0.7400 -0.8818 C 0 0 0 0 0 0 2.8537 -0.4503 -0.1216 C 0 0 0 0 0 0 3.9837 -0.7510 0.6678 C 0 0 0 0 0 0 5.0788 0.1342 0.7095 C 0 0 0 0 0 0 1.8287 -1.3247 -0.1613 N 0 0 0 0 0 0 0.4941 -1.2245 -0.1156 C 0 0 0 0 0 0 -0.2832 -2.3943 -0.1748 C 0 0 0 0 0 0 -1.6868 -2.2769 -0.1271 C 0 0 0 0 0 0 -2.2733 -1.0011 -0.0169 C 0 0 0 0 0 0 -1.3912 0.1153 0.0445 C 0 0 0 0 0 0 -0.0431 0.0024 -0.0104 N 0 0 0 0 0 0 -2.0307 1.3673 0.1611 C 0 0 0 0 0 0 -3.3664 1.5100 0.1881 N 0 0 0 0 0 0 -4.0654 0.3877 0.1166 C 0 0 0 0 0 0 -3.6129 -0.8516 0.0250 N 0 0 0 0 0 0 -5.4132 0.5180 0.1436 N 0 0 0 0 0 0 -1.3065 2.4912 0.2402 N 0 0 0 0 0 0 5.8943 2.0031 -0.0114 H 0 0 0 0 0 0 3.9113 2.5349 -1.4223 H 0 0 0 0 0 0 1.9866 0.9796 -1.5005 H 0 0 0 0 0 0 4.0189 -1.6560 1.2561 H 0 0 0 0 0 0 5.9375 -0.0993 1.3217 H 0 0 0 0 0 0 2.1371 -2.2726 -0.0331 H 0 0 0 0 0 0 0.1697 -3.3690 -0.2659 H 0 0 0 0 0 0 -2.3184 -3.1503 -0.1774 H 0 0 0 0 0 0 -5.7769 1.4059 0.4474 H 0 0 0 0 0 0 -5.9469 -0.3143 0.3292 H 0 0 0 0 0 0 -0.3185 2.3728 0.0571 H 0 0 0 0 0 0 -1.7347 3.3719 0.0118 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03814933 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -125.574 > 9.38663e-05 > 1 $$$$ ZINC03814891 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.9258 1.4048 -0.5756 C 0 0 0 0 0 0 4.3775 1.4938 0.7185 C 0 0 0 0 0 0 3.4473 0.5320 1.1579 C 0 0 0 0 0 0 3.0611 -0.5227 0.3034 C 0 0 0 0 0 0 3.6136 -0.6094 -0.9917 C 0 0 0 0 0 0 4.5437 0.3529 -1.4303 C 0 0 0 0 0 0 2.0508 -1.5568 0.7696 C 0 0 0 0 0 0 0.6554 -1.3721 0.1381 C 0 0 1 0 0 0 -0.3235 -2.4570 0.6214 C 0 0 0 0 0 0 -1.6828 -2.3569 -0.0844 C 0 0 0 0 0 0 -2.2433 -0.9487 -0.0631 C 0 0 0 0 0 0 -1.4157 0.1737 0.1422 C 0 0 0 0 0 0 -2.0729 1.4134 0.1392 C 0 0 0 0 0 0 -3.3911 1.5267 -0.0547 N 0 0 0 0 0 0 -4.0503 0.3951 -0.2323 C 0 0 0 0 0 0 -3.5679 -0.8319 -0.2597 N 0 0 0 0 0 0 -5.3880 0.5043 -0.4292 N 0 0 0 0 0 0 -1.4148 2.5575 0.3301 N 0 0 0 0 0 0 0.0864 0.0455 0.3754 C 0 0 0 0 0 0 5.6398 2.1425 -0.9121 H 0 0 0 0 0 0 4.6712 2.3002 1.3749 H 0 0 0 0 0 0 3.0306 0.6101 2.1518 H 0 0 0 0 0 0 3.3240 -1.4126 -1.6539 H 0 0 0 0 0 0 4.9644 0.2840 -2.4230 H 0 0 0 0 0 0 2.4406 -2.5471 0.5303 H 0 0 0 0 0 0 1.9751 -1.5196 1.8573 H 0 0 0 0 0 0 0.7614 -1.5010 -0.9406 H 0 0 0 0 0 0 0.0942 -3.4521 0.4673 H 0 0 0 0 0 0 -0.4748 -2.3452 1.6959 H 0 0 0 0 0 0 -1.5858 -2.6616 -1.1266 H 0 0 0 0 0 0 -2.3960 -3.0402 0.3782 H 0 0 0 0 0 0 -5.8461 -0.3014 -0.8181 H 0 0 0 0 0 0 -5.7282 1.4199 -0.6670 H 0 0 0 0 0 0 -1.9112 3.4220 0.1872 H 0 0 0 0 0 0 -0.4095 2.5826 0.2990 H 0 0 0 0 0 0 0.2727 0.3475 1.4071 H 0 0 0 0 0 0 0.6123 0.7618 -0.2576 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC03814891 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 8_R_19_7_9_27 > -138.339 > 6.90294e-05 > 1 $$$$ ZINC03814935 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.9574 -1.4857 -0.7025 C 0 0 0 0 0 0 -4.3384 -1.2195 -0.7789 C 0 0 0 0 0 0 -4.9029 -0.1915 -0.0002 C 0 0 0 0 0 0 -4.0866 0.5692 0.8579 C 0 0 0 0 0 0 -2.7055 0.3048 0.9346 C 0 0 0 0 0 0 -2.1345 -0.7184 0.1475 C 0 0 0 0 0 0 -0.8210 -0.9916 0.2191 N 0 0 0 0 0 0 0.3013 -0.2863 0.0794 C 0 0 0 0 0 0 0.3004 1.0969 -0.1744 C 0 0 0 0 0 0 1.5372 1.7554 -0.3157 C 0 0 0 0 0 0 2.7310 1.0167 -0.2011 C 0 0 0 0 0 0 2.6104 -0.3809 0.0544 C 0 0 0 0 0 0 1.4192 -1.0167 0.1820 N 0 0 0 0 0 0 3.8394 -1.0670 0.1602 C 0 0 0 0 0 0 5.0320 -0.4665 0.0143 N 0 0 0 0 0 0 4.9951 0.8352 -0.2247 C 0 0 0 0 0 0 3.9325 1.6139 -0.3346 N 0 0 0 0 0 0 6.1912 1.4520 -0.3746 N 0 0 0 0 0 0 3.8627 -2.3837 0.4055 N 0 0 0 0 0 0 -6.5935 0.1331 -0.0947 Cl 0 0 0 0 0 0 -2.5376 -2.2760 -1.3079 H 0 0 0 0 0 0 -4.9667 -1.8037 -1.4347 H 0 0 0 0 0 0 -4.5221 1.3523 1.4606 H 0 0 0 0 0 0 -2.0908 0.8855 1.6072 H 0 0 0 0 0 0 -0.5994 -1.9753 0.2190 H 0 0 0 0 0 0 -0.6224 1.6466 -0.2719 H 0 0 0 0 0 0 1.5813 2.8150 -0.5146 H 0 0 0 0 0 0 7.0058 0.9463 -0.0684 H 0 0 0 0 0 0 6.1956 2.4568 -0.3226 H 0 0 0 0 0 0 2.9700 -2.8510 0.3308 H 0 0 0 0 0 0 4.6940 -2.9059 0.1858 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03814935 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -134.696 > 9.77794e-05 > 1 $$$$ ZINC03814936 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.4315 -2.6265 -0.2982 C 0 0 0 0 0 0 1.8122 -1.3260 -0.0437 N 0 0 0 0 0 0 2.6863 -0.2983 0.0462 C 0 0 0 0 0 0 3.3721 0.1612 -1.0994 C 0 0 0 0 0 0 4.2942 1.2213 -0.9978 C 0 0 0 0 0 0 4.5394 1.8254 0.2507 C 0 0 0 0 0 0 3.8610 1.3681 1.3971 C 0 0 0 0 0 0 2.9387 0.3082 1.2952 C 0 0 0 0 0 0 0.4619 -1.2359 0.0253 C 0 0 0 0 0 0 -0.3462 -2.3585 0.3130 C 0 0 0 0 0 0 -1.7450 -2.2011 0.3784 C 0 0 0 0 0 0 -2.3117 -0.9322 0.1563 C 0 0 0 0 0 0 -1.4147 0.1347 -0.1294 C 0 0 0 0 0 0 -0.0715 -0.0171 -0.1852 N 0 0 0 0 0 0 -2.0321 1.3846 -0.3443 C 0 0 0 0 0 0 -3.3606 1.5705 -0.2655 N 0 0 0 0 0 0 -4.0757 0.4910 0.0118 C 0 0 0 0 0 0 -3.6455 -0.7422 0.2193 N 0 0 0 0 0 0 -5.4163 0.6645 0.0926 N 0 0 0 0 0 0 -1.2912 2.4636 -0.6283 N 0 0 0 0 0 0 2.3867 -3.2505 0.5948 H 0 0 0 0 0 0 3.4823 -2.5345 -0.5777 H 0 0 0 0 0 0 1.9224 -3.1449 -1.1120 H 0 0 0 0 0 0 3.1827 -0.2934 -2.0606 H 0 0 0 0 0 0 4.8102 1.5718 -1.8795 H 0 0 0 0 0 0 5.2454 2.6398 0.3284 H 0 0 0 0 0 0 4.0455 1.8302 2.3557 H 0 0 0 0 0 0 2.4199 -0.0368 2.1773 H 0 0 0 0 0 0 0.0819 -3.3297 0.4979 H 0 0 0 0 0 0 -2.3867 -3.0389 0.6023 H 0 0 0 0 0 0 -5.7862 1.5193 -0.2890 H 0 0 0 0 0 0 -5.9842 -0.1654 0.0630 H 0 0 0 0 0 0 -0.2977 2.3254 -0.4908 H 0 0 0 0 0 0 -1.6716 3.3730 -0.4301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03814936 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -113.22 > 0.0001089 > 1 $$$$ ZINC03814892 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.5537 1.8713 1.4146 C 0 0 0 0 0 0 3.6622 0.5527 0.6679 C 0 0 0 0 0 0 4.5728 -0.4192 1.1356 C 0 0 0 0 0 0 4.7143 -1.6486 0.4661 C 0 0 0 0 0 0 3.9468 -1.9144 -0.6814 C 0 0 0 0 0 0 3.0367 -0.9515 -1.1544 C 0 0 0 0 0 0 2.8808 0.2825 -0.4853 C 0 0 0 0 0 0 1.8745 1.2887 -1.0321 C 0 0 0 0 0 0 0.4877 1.2132 -0.3560 C 0 0 1 0 0 0 -0.4677 2.2756 -0.9284 C 0 0 0 0 0 0 -1.8102 2.2997 -0.1845 C 0 0 0 0 0 0 -2.4162 0.9181 -0.0376 C 0 0 0 0 0 0 -1.6321 -0.2484 -0.1427 C 0 0 0 0 0 0 -2.3282 -1.4565 0.0141 C 0 0 0 0 0 0 -3.6426 -1.5018 0.2547 N 0 0 0 0 0 0 -4.2569 -0.3346 0.3397 C 0 0 0 0 0 0 -3.7375 0.8700 0.2045 N 0 0 0 0 0 0 -5.5903 -0.3750 0.5855 N 0 0 0 0 0 0 -1.7147 -2.6371 -0.0744 N 0 0 0 0 0 0 -0.1351 -0.1992 -0.4317 C 0 0 0 0 0 0 2.5413 2.0288 1.7834 H 0 0 0 0 0 0 4.2230 1.8954 2.2748 H 0 0 0 0 0 0 3.8243 2.7036 0.7650 H 0 0 0 0 0 0 5.1734 -0.2267 2.0129 H 0 0 0 0 0 0 5.4148 -2.3855 0.8313 H 0 0 0 0 0 0 4.0567 -2.8560 -1.1995 H 0 0 0 0 0 0 2.4523 -1.1685 -2.0369 H 0 0 0 0 0 0 2.2831 2.2949 -0.9427 H 0 0 0 0 0 0 1.7651 1.1217 -2.1046 H 0 0 0 0 0 0 0.6168 1.4464 0.7012 H 0 0 0 0 0 0 -0.0135 3.2658 -0.8903 H 0 0 0 0 0 0 -0.6510 2.0570 -1.9813 H 0 0 0 0 0 0 -1.6751 2.7117 0.8157 H 0 0 0 0 0 0 -2.5133 2.9537 -0.7016 H 0 0 0 0 0 0 -6.0987 0.4688 0.3863 H 0 0 0 0 0 0 -6.0399 -1.2592 0.4220 H 0 0 0 0 0 0 -2.2329 -3.4398 0.2444 H 0 0 0 0 0 0 -0.7137 -2.6752 0.0187 H 0 0 0 0 0 0 0.0055 -0.6099 -1.4324 H 0 0 0 0 0 0 0.3875 -0.8658 0.2559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC03814892 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_20_8_10_30 > -140.335 > 0.00011633 > 1 $$$$ ZINC03814893 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.6846 2.3420 1.1003 C 0 0 0 0 0 0 4.1846 1.1350 0.3341 C 0 0 0 0 0 0 4.6941 0.8503 -0.9492 C 0 0 0 0 0 0 4.2305 -0.2738 -1.6589 C 0 0 0 0 0 0 3.2574 -1.1165 -1.0886 C 0 0 0 0 0 0 2.7446 -0.8377 0.1951 C 0 0 0 0 0 0 3.2125 0.2883 0.9051 C 0 0 0 0 0 0 1.6869 -1.7420 0.8038 C 0 0 0 0 0 0 0.2846 -1.5306 0.1965 C 0 0 1 0 0 0 -0.7479 -2.4782 0.8327 C 0 0 0 0 0 0 -2.1230 -2.3609 0.1608 C 0 0 0 0 0 0 -2.5837 -0.9225 0.0331 C 0 0 0 0 0 0 -1.6733 0.1525 0.0796 C 0 0 0 0 0 0 -2.2425 1.4283 -0.0497 C 0 0 0 0 0 0 -3.5562 1.6149 -0.2159 N 0 0 0 0 0 0 -4.2986 0.5216 -0.2386 C 0 0 0 0 0 0 -3.9037 -0.7324 -0.1358 N 0 0 0 0 0 0 -5.6321 0.7051 -0.4067 N 0 0 0 0 0 0 -1.4995 2.5352 -0.0154 N 0 0 0 0 0 0 -0.1759 -0.0573 0.2814 C 0 0 0 0 0 0 5.5376 2.0659 1.7206 H 0 0 0 0 0 0 4.9967 3.1345 0.4195 H 0 0 0 0 0 0 3.9042 2.7432 1.7474 H 0 0 0 0 0 0 5.4423 1.4907 -1.3939 H 0 0 0 0 0 0 4.6220 -0.4899 -2.6423 H 0 0 0 0 0 0 2.9049 -1.9757 -1.6408 H 0 0 0 0 0 0 2.8224 0.5057 1.8891 H 0 0 0 0 0 0 2.0013 -2.7775 0.6663 H 0 0 0 0 0 0 1.6543 -1.5795 1.8820 H 0 0 0 0 0 0 0.3413 -1.7902 -0.8623 H 0 0 0 0 0 0 -0.4060 -3.5121 0.7844 H 0 0 0 0 0 0 -0.8500 -2.2325 1.8906 H 0 0 0 0 0 0 -2.8635 -2.9326 0.7215 H 0 0 0 0 0 0 -2.0869 -2.7898 -0.8408 H 0 0 0 0 0 0 -6.1594 -0.1044 -0.6837 H 0 0 0 0 0 0 -5.9169 1.6096 -0.7404 H 0 0 0 0 0 0 -0.4985 2.4779 -0.0991 H 0 0 0 0 0 0 -1.9402 3.4073 -0.2593 H 0 0 0 0 0 0 0.0700 0.3477 1.2641 H 0 0 0 0 0 0 0.3738 0.5406 -0.4472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 M END > ZINC03814893 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_20_8_10_30 > -140.328 > 5.57428e-05 > 1 $$$$ ZINC03814934 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.0597 -1.7133 -0.9521 C 0 0 0 0 0 0 -3.8197 -1.3591 -0.3581 O 0 0 0 0 0 0 -3.6173 -0.0358 -0.0132 C 0 0 0 0 0 0 -4.5957 0.9798 -0.1591 C 0 0 0 0 0 0 -4.3160 2.3030 0.2338 C 0 0 0 0 0 0 -3.0612 2.6253 0.7818 C 0 0 0 0 0 0 -2.0834 1.6248 0.9304 C 0 0 0 0 0 0 -2.3534 0.3007 0.5224 C 0 0 0 0 0 0 -1.4544 -0.6924 0.6570 N 0 0 0 0 0 0 -0.1428 -0.8410 0.4465 C 0 0 0 0 0 0 0.4038 -2.1361 0.4462 C 0 0 0 0 0 0 1.7865 -2.2886 0.2230 C 0 0 0 0 0 0 2.5827 -1.1482 0.0020 C 0 0 0 0 0 0 1.9249 0.1151 0.0152 C 0 0 0 0 0 0 0.5974 0.2614 0.2392 N 0 0 0 0 0 0 2.7683 1.2216 -0.2178 C 0 0 0 0 0 0 4.0928 1.1080 -0.4128 N 0 0 0 0 0 0 4.5720 -0.1262 -0.3936 C 0 0 0 0 0 0 3.9105 -1.2561 -0.2090 N 0 0 0 0 0 0 5.9058 -0.2545 -0.5903 N 0 0 0 0 0 0 2.2647 2.4624 -0.2406 N 0 0 0 0 0 0 -5.8933 -1.5328 -0.2722 H 0 0 0 0 0 0 -5.0539 -2.7769 -1.1902 H 0 0 0 0 0 0 -5.2263 -1.1688 -1.8827 H 0 0 0 0 0 0 -5.5719 0.7696 -0.5666 H 0 0 0 0 0 0 -5.0675 3.0708 0.1196 H 0 0 0 0 0 0 -2.8464 3.6378 1.0906 H 0 0 0 0 0 0 -1.1262 1.8788 1.3605 H 0 0 0 0 0 0 -1.9517 -1.5661 0.5768 H 0 0 0 0 0 0 -0.2119 -3.0048 0.6201 H 0 0 0 0 0 0 2.2432 -3.2660 0.2218 H 0 0 0 0 0 0 6.2450 -1.1745 -0.8154 H 0 0 0 0 0 0 6.3875 0.5455 -0.9657 H 0 0 0 0 0 0 2.8798 3.2389 -0.0678 H 0 0 0 0 0 0 1.3083 2.5281 0.0816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03814934 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -131.114 > 7.81509e-05 > 1 $$$$ ZINC00023462 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.9494 -2.4287 1.9200 C 0 0 0 0 0 0 -2.5472 -1.1206 1.5422 O 0 0 0 0 0 0 -3.1353 -0.5455 0.4346 C 0 0 0 0 0 0 -4.1069 -1.2012 -0.3637 C 0 0 0 0 0 0 -4.6620 -0.5624 -1.4886 C 0 0 0 0 0 0 -4.2553 0.7384 -1.8329 C 0 0 0 0 0 0 -3.2933 1.3995 -1.0489 C 0 0 0 0 0 0 -2.7333 0.7660 0.0806 C 0 0 0 0 0 0 -1.6927 1.5155 0.9013 C 0 0 0 0 0 0 -0.2793 1.4590 0.2858 C 0 0 1 0 0 0 0.7033 2.3571 1.0583 C 0 0 0 0 0 0 2.0843 2.4031 0.3892 C 0 0 0 0 0 0 2.6138 1.0225 0.0545 C 0 0 0 0 0 0 1.7580 -0.0922 -0.0514 C 0 0 0 0 0 0 2.3867 -1.3055 -0.3679 C 0 0 0 0 0 0 3.7064 -1.4013 -0.5613 N 0 0 0 0 0 0 4.3935 -0.2796 -0.4323 C 0 0 0 0 0 0 3.9397 0.9248 -0.1449 N 0 0 0 0 0 0 5.7325 -0.3707 -0.6291 N 0 0 0 0 0 0 1.6985 -2.4410 -0.4901 N 0 0 0 0 0 0 0.2536 0.0127 0.1783 C 0 0 0 0 0 0 -4.0130 -2.4656 2.1595 H 0 0 0 0 0 0 -2.7275 -3.1555 1.1375 H 0 0 0 0 0 0 -2.4007 -2.7289 2.8127 H 0 0 0 0 0 0 -4.4455 -2.2000 -0.1365 H 0 0 0 0 0 0 -5.4007 -1.0730 -2.0891 H 0 0 0 0 0 0 -4.6800 1.2286 -2.6971 H 0 0 0 0 0 0 -2.9830 2.3984 -1.3189 H 0 0 0 0 0 0 -1.6751 1.1367 1.9238 H 0 0 0 0 0 0 -2.0171 2.5534 0.9835 H 0 0 0 0 0 0 -0.3424 1.8618 -0.7268 H 0 0 0 0 0 0 0.3113 3.3697 1.1532 H 0 0 0 0 0 0 0.8141 1.9694 2.0719 H 0 0 0 0 0 0 2.0298 2.9725 -0.5388 H 0 0 0 0 0 0 2.7959 2.9199 1.0342 H 0 0 0 0 0 0 6.2098 0.4975 -0.7988 H 0 0 0 0 0 0 6.0496 -1.1966 -1.1064 H 0 0 0 0 0 0 2.2189 -3.3014 -0.5449 H 0 0 0 0 0 0 0.7489 -2.4886 -0.1609 H 0 0 0 0 0 0 0.0369 -0.5255 1.1019 H 0 0 0 0 0 0 -0.2722 -0.5139 -0.6196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00023462 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_9_21_11_31 > -138.728 > 0.000108093 > 1 $$$$ ZINC03814895 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.5351 2.3861 -0.4063 C 0 0 0 0 0 0 -4.4731 1.6282 -0.9664 O 0 0 0 0 0 0 -3.9750 0.5709 -0.2370 C 0 0 0 0 0 0 -4.4452 0.1926 1.0452 C 0 0 0 0 0 0 -3.8710 -0.9029 1.7191 C 0 0 0 0 0 0 -2.8239 -1.6308 1.1246 C 0 0 0 0 0 0 -2.3473 -1.2642 -0.1496 C 0 0 0 0 0 0 -2.9276 -0.1681 -0.8220 C 0 0 0 0 0 0 -1.2083 -2.0396 -0.7888 C 0 0 0 0 0 0 0.1718 -1.6933 -0.1926 C 0 0 1 0 0 0 1.2877 -2.5232 -0.8520 C 0 0 0 0 0 0 2.6515 -2.2759 -0.1925 C 0 0 0 0 0 0 2.9652 -0.8000 -0.0469 C 0 0 0 0 0 0 1.9504 0.1779 -0.0724 C 0 0 0 0 0 0 2.3883 1.5025 0.0779 C 0 0 0 0 0 0 3.6778 1.8184 0.2376 N 0 0 0 0 0 0 4.5267 0.8055 0.2412 C 0 0 0 0 0 0 4.2603 -0.4801 0.1177 N 0 0 0 0 0 0 5.8360 1.1208 0.4037 N 0 0 0 0 0 0 1.5373 2.5292 0.0683 N 0 0 0 0 0 0 0.4799 -0.1798 -0.2634 C 0 0 0 0 0 0 -6.4175 1.7685 -0.2332 H 0 0 0 0 0 0 -5.8180 3.1769 -1.1010 H 0 0 0 0 0 0 -5.2358 2.8608 0.5291 H 0 0 0 0 0 0 -5.2447 0.7268 1.5347 H 0 0 0 0 0 0 -4.2346 -1.1840 2.6967 H 0 0 0 0 0 0 -2.3864 -2.4673 1.6506 H 0 0 0 0 0 0 -2.5670 0.1206 -1.7985 H 0 0 0 0 0 0 -1.4098 -3.1050 -0.6694 H 0 0 0 0 0 0 -1.2074 -1.8537 -1.8638 H 0 0 0 0 0 0 0.1543 -1.9701 0.8632 H 0 0 0 0 0 0 1.0530 -3.5870 -0.8146 H 0 0 0 0 0 0 1.3525 -2.2551 -1.9074 H 0 0 0 0 0 0 3.4398 -2.7611 -0.7691 H 0 0 0 0 0 0 2.6707 -2.7204 0.8028 H 0 0 0 0 0 0 6.4397 0.3637 0.6733 H 0 0 0 0 0 0 6.0248 2.0406 0.7626 H 0 0 0 0 0 0 0.5725 2.4021 -0.1878 H 0 0 0 0 0 0 1.9107 3.4645 0.0533 H 0 0 0 0 0 0 0.1834 0.2087 -1.2386 H 0 0 0 0 0 0 -0.1183 0.3519 0.4785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC03814895 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_21_9_11_31 > -137.199 > 5.59276e-05 > 1 $$$$ ZINC03814896 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -6.1601 1.4584 1.3294 C 0 0 0 0 0 0 -5.4814 1.4217 0.0828 O 0 0 0 0 0 0 -4.4293 0.5436 -0.0583 C 0 0 0 0 0 0 -3.7777 0.5255 -1.3072 C 0 0 0 0 0 0 -2.6911 -0.3380 -1.5431 C 0 0 0 0 0 0 -2.2388 -1.2000 -0.5237 C 0 0 0 0 0 0 -2.8851 -1.1914 0.7286 C 0 0 0 0 0 0 -3.9722 -0.3267 0.9625 C 0 0 0 0 0 0 -1.0591 -2.1255 -0.7668 C 0 0 0 0 0 0 0.2369 -1.6527 -0.0764 C 0 0 1 0 0 0 1.3952 -2.6332 -0.3328 C 0 0 0 0 0 0 2.6606 -2.2395 0.4417 C 0 0 0 0 0 0 3.0195 -0.7780 0.2595 C 0 0 0 0 0 0 2.0656 0.1711 -0.1600 C 0 0 0 0 0 0 2.5413 1.4852 -0.2874 C 0 0 0 0 0 0 3.8084 1.8188 -0.0205 N 0 0 0 0 0 0 4.5998 0.8318 0.3616 C 0 0 0 0 0 0 4.2920 -0.4396 0.5292 N 0 0 0 0 0 0 5.8864 1.1650 0.6335 N 0 0 0 0 0 0 1.7505 2.4831 -0.6841 N 0 0 0 0 0 0 0.6227 -0.2098 -0.4758 C 0 0 0 0 0 0 -6.6129 0.4944 1.5652 H 0 0 0 0 0 0 -5.4908 1.7522 2.1391 H 0 0 0 0 0 0 -6.9615 2.1954 1.2809 H 0 0 0 0 0 0 -4.1184 1.1841 -2.0926 H 0 0 0 0 0 0 -2.2070 -0.3304 -2.5089 H 0 0 0 0 0 0 -2.5471 -1.8469 1.5180 H 0 0 0 0 0 0 -4.4380 -0.3501 1.9353 H 0 0 0 0 0 0 -0.8946 -2.2223 -1.8410 H 0 0 0 0 0 0 -1.3279 -3.1220 -0.4139 H 0 0 0 0 0 0 0.0566 -1.6523 1.0001 H 0 0 0 0 0 0 1.6230 -2.6420 -1.3996 H 0 0 0 0 0 0 1.1077 -3.6506 -0.0671 H 0 0 0 0 0 0 3.4996 -2.8625 0.1295 H 0 0 0 0 0 0 2.5165 -2.4171 1.5075 H 0 0 0 0 0 0 6.0732 2.1444 0.7620 H 0 0 0 0 0 0 6.4153 0.4949 1.1639 H 0 0 0 0 0 0 2.1098 3.4237 -0.6575 H 0 0 0 0 0 0 0.7551 2.3597 -0.7616 H 0 0 0 0 0 0 -0.0513 0.4976 0.0098 H 0 0 0 0 0 0 0.4892 -0.0786 -1.5506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC03814896 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_21_9_11_31 > -138.167 > 6.87931e-05 > 1 $$$$ ZINC03814942 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.2921 2.4787 0.8099 C 0 0 0 0 0 0 -4.7914 1.8399 -0.3553 O 0 0 0 0 0 0 -3.9095 0.7943 -0.1951 C 0 0 0 0 0 0 -3.4210 0.1884 -1.3704 C 0 0 0 0 0 0 -2.5111 -0.8841 -1.3047 C 0 0 0 0 0 0 -2.0770 -1.3588 -0.0529 C 0 0 0 0 0 0 -2.5644 -0.7708 1.1297 C 0 0 0 0 0 0 -3.4738 0.3028 1.0615 C 0 0 0 0 0 0 -0.9276 -2.6982 0.0339 S 0 0 0 0 0 0 0.6491 -1.8977 0.0601 C 0 0 0 0 0 0 1.8257 -2.6650 0.0918 C 0 0 0 0 0 0 3.0658 -1.9949 0.1106 C 0 0 0 0 0 0 3.0922 -0.5851 0.0999 C 0 0 0 0 0 0 1.8365 0.0902 0.0736 C 0 0 0 0 0 0 0.6444 -0.5526 0.0487 N 0 0 0 0 0 0 1.9232 1.4990 0.0665 C 0 0 0 0 0 0 3.0915 2.1620 0.0679 N 0 0 0 0 0 0 4.1805 1.4092 0.0992 C 0 0 0 0 0 0 4.2596 0.0891 0.1098 N 0 0 0 0 0 0 5.3645 2.0664 0.1106 N 0 0 0 0 0 0 0.8108 2.2452 0.0438 N 0 0 0 0 0 0 -5.8569 1.7845 1.4336 H 0 0 0 0 0 0 -4.4878 2.9223 1.3983 H 0 0 0 0 0 0 -5.9676 3.2824 0.5173 H 0 0 0 0 0 0 -3.7483 0.5537 -2.3326 H 0 0 0 0 0 0 -2.1417 -1.3358 -2.2133 H 0 0 0 0 0 0 -2.2318 -1.1363 2.0898 H 0 0 0 0 0 0 -3.8194 0.7325 1.9887 H 0 0 0 0 0 0 1.7702 -3.7429 0.1002 H 0 0 0 0 0 0 3.9937 -2.5458 0.1328 H 0 0 0 0 0 0 5.3519 3.0502 -0.1018 H 0 0 0 0 0 0 6.1955 1.5314 -0.0776 H 0 0 0 0 0 0 -0.0520 1.7441 -0.1242 H 0 0 0 0 0 0 0.8632 3.2128 -0.2255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03814942 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -98.0515 > 6.51724e-05 > 1 $$$$ ZINC03814941 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.1215 -1.0856 3.0204 C 0 0 0 0 0 0 -2.6546 -1.1100 1.6800 O 0 0 0 0 0 0 -2.9882 -0.0588 0.8497 C 0 0 0 0 0 0 -3.7406 1.0677 1.2704 C 0 0 0 0 0 0 -4.0382 2.1091 0.3692 C 0 0 0 0 0 0 -3.5896 2.0420 -0.9626 C 0 0 0 0 0 0 -2.8430 0.9300 -1.3923 C 0 0 0 0 0 0 -2.5454 -0.1120 -0.4926 C 0 0 0 0 0 0 -1.6021 -1.4882 -1.0636 S 0 0 0 0 0 0 -0.0173 -1.0294 -0.4711 C 0 0 0 0 0 0 0.4469 -1.4710 0.7783 C 0 0 0 0 0 0 1.7284 -1.0624 1.1968 C 0 0 0 0 0 0 2.4995 -0.2349 0.3546 C 0 0 0 0 0 0 1.9264 0.1420 -0.8971 C 0 0 0 0 0 0 0.6910 -0.2442 -1.3014 N 0 0 0 0 0 0 2.7482 0.9666 -1.6954 C 0 0 0 0 0 0 3.9643 1.3869 -1.3099 N 0 0 0 0 0 0 4.3688 0.9649 -0.1220 C 0 0 0 0 0 0 3.7263 0.1819 0.7277 N 0 0 0 0 0 0 5.5934 1.3822 0.2778 N 0 0 0 0 0 0 2.3266 1.3817 -2.8970 N 0 0 0 0 0 0 -4.2113 -1.0644 3.0633 H 0 0 0 0 0 0 -2.7197 -0.2314 3.5670 H 0 0 0 0 0 0 -2.7899 -1.9889 3.5322 H 0 0 0 0 0 0 -4.1020 1.1598 2.2827 H 0 0 0 0 0 0 -4.6118 2.9624 0.7018 H 0 0 0 0 0 0 -3.8163 2.8408 -1.6540 H 0 0 0 0 0 0 -2.4931 0.8737 -2.4128 H 0 0 0 0 0 0 -0.1792 -2.0986 1.3946 H 0 0 0 0 0 0 2.1242 -1.3712 2.1520 H 0 0 0 0 0 0 6.0112 0.8898 1.0493 H 0 0 0 0 0 0 6.1934 1.7705 -0.4310 H 0 0 0 0 0 0 2.7636 2.1796 -3.3260 H 0 0 0 0 0 0 1.3532 1.1978 -3.0998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03814941 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -97.3809 > 0.000120631 > 1 $$$$ ZINC03814937 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.2328 -3.2712 -0.2869 C 0 0 0 0 0 0 0.8768 -1.8747 -0.0377 N 0 0 0 0 0 0 1.9351 -1.0415 0.0706 C 0 0 0 0 0 0 2.6821 -0.6827 -1.0703 C 0 0 0 0 0 0 3.7933 0.1748 -0.9539 C 0 0 0 0 0 0 4.1770 0.6826 0.3123 C 0 0 0 0 0 0 3.4286 0.3134 1.4475 C 0 0 0 0 0 0 2.3170 -0.5426 1.3320 C 0 0 0 0 0 0 5.2469 1.5249 0.5189 O 0 0 0 0 0 0 6.0033 1.9361 -0.6104 C 0 0 0 0 0 0 -0.4298 -1.5189 0.0163 C 0 0 0 0 0 0 -1.4506 -2.4628 0.2667 C 0 0 0 0 0 0 -2.7907 -2.0302 0.3169 C 0 0 0 0 0 0 -3.0889 -0.6694 0.1171 C 0 0 0 0 0 0 -1.9920 0.2023 -0.1311 C 0 0 0 0 0 0 -0.7053 -0.2139 -0.1728 N 0 0 0 0 0 0 -2.3436 1.5546 -0.3243 C 0 0 0 0 0 0 -3.6095 2.0004 -0.2594 N 0 0 0 0 0 0 -4.5306 1.0802 -0.0177 C 0 0 0 0 0 0 -4.3588 -0.2181 0.1663 N 0 0 0 0 0 0 -5.8109 1.5164 0.0488 N 0 0 0 0 0 0 -1.3974 2.4696 -0.5716 N 0 0 0 0 0 0 1.0499 -3.8751 0.6023 H 0 0 0 0 0 0 2.2863 -3.3862 -0.5476 H 0 0 0 0 0 0 0.6472 -3.6786 -1.1122 H 0 0 0 0 0 0 2.3954 -1.0575 -2.0416 H 0 0 0 0 0 0 4.3322 0.4284 -1.8531 H 0 0 0 0 0 0 3.7108 0.6939 2.4177 H 0 0 0 0 0 0 1.7546 -0.8112 2.2138 H 0 0 0 0 0 0 6.8004 2.6045 -0.2852 H 0 0 0 0 0 0 6.4697 1.0853 -1.1089 H 0 0 0 0 0 0 5.3869 2.4821 -1.3259 H 0 0 0 0 0 0 -1.2290 -3.5038 0.4343 H 0 0 0 0 0 0 -3.5907 -2.7272 0.5124 H 0 0 0 0 0 0 -5.9962 2.4362 -0.3155 H 0 0 0 0 0 0 -6.5328 0.8179 -0.0066 H 0 0 0 0 0 0 -0.4556 2.1327 -0.4159 H 0 0 0 0 0 0 -1.5937 3.4301 -0.3478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03814937 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -116.477 > 8.18426e-05 > 1 $$$$ ZINC00007330 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.7556 -0.8237 2.3660 C 0 0 0 0 0 0 -4.7029 -1.3835 1.5949 O 0 0 0 0 0 0 -3.9931 -0.5483 0.7606 C 0 0 0 0 0 0 -4.2482 0.8347 0.6087 C 0 0 0 0 0 0 -3.4680 1.6121 -0.2682 C 0 0 0 0 0 0 -2.4150 1.0282 -1.0147 C 0 0 0 0 0 0 -2.1620 -0.3555 -0.8634 C 0 0 0 0 0 0 -2.9481 -1.1268 0.0176 C 0 0 0 0 0 0 -1.0427 -1.0386 -1.6369 C 0 0 0 0 0 0 0.2427 -1.2234 -0.8043 C 0 0 1 0 0 0 1.2821 -2.0700 -1.5606 C 0 0 0 0 0 0 2.5193 -2.3604 -0.6993 C 0 0 0 0 0 0 3.0749 -1.1122 -0.0424 C 0 0 0 0 0 0 2.2906 0.0465 0.1261 C 0 0 0 0 0 0 2.9357 1.1241 0.7504 C 0 0 0 0 0 0 4.2060 1.0595 1.1630 N 0 0 0 0 0 0 4.8281 -0.0860 0.9442 C 0 0 0 0 0 0 4.3506 -1.1766 0.3769 N 0 0 0 0 0 0 6.1166 -0.1579 1.3622 N 0 0 0 0 0 0 2.3147 2.2846 0.9644 N 0 0 0 0 0 0 0.8442 0.1260 -0.3520 C 0 0 0 0 0 0 -1.6104 1.7386 -1.8811 O 0 0 0 0 0 0 -1.8613 3.1250 -2.0561 C 0 0 0 0 0 0 -6.5357 -0.4036 1.7297 H 0 0 0 0 0 0 -5.3867 -0.0530 3.0441 H 0 0 0 0 0 0 -6.2116 -1.6055 2.9732 H 0 0 0 0 0 0 -5.0379 1.3262 1.1551 H 0 0 0 0 0 0 -3.7010 2.6623 -0.3470 H 0 0 0 0 0 0 -2.7486 -2.1821 0.1318 H 0 0 0 0 0 0 -1.4108 -2.0110 -1.9661 H 0 0 0 0 0 0 -0.8250 -0.4871 -2.5522 H 0 0 0 0 0 0 -0.0221 -1.7835 0.0945 H 0 0 0 0 0 0 0.8455 -3.0100 -1.8982 H 0 0 0 0 0 0 1.5929 -1.5309 -2.4565 H 0 0 0 0 0 0 3.2953 -2.8301 -1.3049 H 0 0 0 0 0 0 2.2656 -3.0675 0.0907 H 0 0 0 0 0 0 6.4974 -1.0843 1.4465 H 0 0 0 0 0 0 6.4009 0.5420 2.0254 H 0 0 0 0 0 0 1.4449 2.4784 0.4975 H 0 0 0 0 0 0 2.8771 3.0695 1.2503 H 0 0 0 0 0 0 0.8251 0.8310 -1.1841 H 0 0 0 0 0 0 0.2255 0.5577 0.4362 H 0 0 0 0 0 0 -2.8631 3.3027 -2.4495 H 0 0 0 0 0 0 -1.7349 3.6740 -1.1221 H 0 0 0 0 0 0 -1.1492 3.5305 -2.7747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 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 21 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC00007330 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_9_21_11_32 > -139.519 > 0.000119557 > 1 $$$$ ZINC00023463 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.7456 -0.3040 2.1926 C 0 0 0 0 0 0 5.1037 -0.7750 1.0178 O 0 0 0 0 0 0 4.0309 -0.0625 0.5224 C 0 0 0 0 0 0 3.5244 1.1141 1.1289 C 0 0 0 0 0 0 2.4233 1.7897 0.5730 C 0 0 0 0 0 0 1.8128 1.3015 -0.5968 C 0 0 0 0 0 0 2.3136 0.1346 -1.2083 C 0 0 0 0 0 0 3.4208 -0.5559 -0.6544 C 0 0 0 0 0 0 3.9519 -1.7068 -1.1998 O 0 0 0 0 0 0 3.3705 -2.2270 -2.3854 C 0 0 0 0 0 0 0.6127 2.0227 -1.1862 C 0 0 0 0 0 0 -0.7005 1.7311 -0.4307 C 0 0 1 0 0 0 -1.8824 2.4977 -1.0506 C 0 0 0 0 0 0 -3.1742 2.3088 -0.2433 C 0 0 0 0 0 0 -3.4598 0.8509 0.0577 C 0 0 0 0 0 0 -2.4421 -0.1238 0.0252 C 0 0 0 0 0 0 -2.8535 -1.4322 0.3221 C 0 0 0 0 0 0 -4.1203 -1.7350 0.6243 N 0 0 0 0 0 0 -4.9755 -0.7273 0.6162 C 0 0 0 0 0 0 -4.7319 0.5441 0.3642 N 0 0 0 0 0 0 -6.2621 -1.0293 0.9218 N 0 0 0 0 0 0 -1.9979 -2.4551 0.3200 N 0 0 0 0 0 0 -0.9997 0.2172 -0.3338 C 0 0 0 0 0 0 6.5684 -0.9731 2.4440 H 0 0 0 0 0 0 6.1646 0.6923 2.0460 H 0 0 0 0 0 0 5.0617 -0.2897 3.0422 H 0 0 0 0 0 0 3.9633 1.5195 2.0268 H 0 0 0 0 0 0 2.0474 2.6824 1.0518 H 0 0 0 0 0 0 1.8271 -0.2213 -2.1027 H 0 0 0 0 0 0 3.9076 -3.1277 -2.6825 H 0 0 0 0 0 0 3.4402 -1.5155 -3.2092 H 0 0 0 0 0 0 2.3266 -2.5027 -2.2301 H 0 0 0 0 0 0 0.8174 3.0942 -1.1785 H 0 0 0 0 0 0 0.5078 1.7464 -2.2364 H 0 0 0 0 0 0 -0.5836 2.1026 0.5891 H 0 0 0 0 0 0 -1.6555 3.5610 -1.1304 H 0 0 0 0 0 0 -2.0459 2.1366 -2.0669 H 0 0 0 0 0 0 -3.1017 2.8378 0.7071 H 0 0 0 0 0 0 -4.0184 2.7422 -0.7810 H 0 0 0 0 0 0 -6.8532 -0.2553 1.1702 H 0 0 0 0 0 0 -6.4177 -1.9212 1.3586 H 0 0 0 0 0 0 -2.3209 -3.3355 0.6878 H 0 0 0 0 0 0 -1.0061 -2.2866 0.3259 H 0 0 0 0 0 0 -0.7935 -0.2598 -1.2930 H 0 0 0 0 0 0 -0.3292 -0.2436 0.3932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 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 23 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 M END > ZINC00023463 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 12_R_23_11_13_35 > -131.904 > 5.76852e-05 > 1 $$$$ ZINC03814897 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.1962 -1.7507 -1.8463 C 0 0 0 0 0 0 2.0987 -2.2871 -1.1460 C 0 0 0 0 0 0 1.7106 -1.7342 0.0918 C 0 0 0 0 0 0 2.4292 -0.6416 0.6227 C 0 0 0 0 0 0 3.5256 -0.0935 -0.0763 C 0 0 0 0 0 0 3.9077 -0.6577 -1.3133 C 0 0 0 0 0 0 4.2780 1.0899 0.5165 C 0 0 0 0 0 0 4.9762 0.6832 1.5759 F 0 0 0 0 0 0 5.1162 1.6351 -0.3661 F 0 0 0 0 0 0 3.4104 2.0240 0.9078 F 0 0 0 0 0 0 0.5206 -2.3068 0.8424 C 0 0 0 0 0 0 -0.8361 -1.8548 0.2639 C 0 0 1 0 0 0 -2.0080 -2.5094 1.0171 C 0 0 0 0 0 0 -3.3616 -2.1650 0.3806 C 0 0 0 0 0 0 -3.5223 -0.6788 0.1292 C 0 0 0 0 0 0 -2.4097 0.1836 0.0533 C 0 0 0 0 0 0 -2.7115 1.5329 -0.1882 C 0 0 0 0 0 0 -3.9652 1.9718 -0.3402 N 0 0 0 0 0 0 -4.9157 1.0586 -0.2444 C 0 0 0 0 0 0 -4.7812 -0.2352 -0.0273 N 0 0 0 0 0 0 -6.1892 1.4994 -0.3976 N 0 0 0 0 0 0 -1.7588 2.4615 -0.2792 N 0 0 0 0 0 0 -0.9795 -0.3156 0.2317 C 0 0 0 0 0 0 3.4922 -2.1765 -2.7944 H 0 0 0 0 0 0 1.5550 -3.1230 -1.5635 H 0 0 0 0 0 0 2.1438 -0.2071 1.5698 H 0 0 0 0 0 0 4.7485 -0.2510 -1.8560 H 0 0 0 0 0 0 0.5921 -3.3952 0.8172 H 0 0 0 0 0 0 0.5896 -2.0274 1.8949 H 0 0 0 0 0 0 -0.8896 -2.2072 -0.7679 H 0 0 0 0 0 0 -1.8891 -3.5924 1.0540 H 0 0 0 0 0 0 -2.0052 -2.1602 2.0505 H 0 0 0 0 0 0 -4.1749 -2.5172 1.0163 H 0 0 0 0 0 0 -3.4657 -2.6778 -0.5758 H 0 0 0 0 0 0 -6.8787 0.7941 -0.5908 H 0 0 0 0 0 0 -6.2931 2.4055 -0.8207 H 0 0 0 0 0 0 -0.8170 2.2618 0.0116 H 0 0 0 0 0 0 -2.0437 3.4276 -0.3029 H 0 0 0 0 0 0 -0.6115 0.1066 1.1677 H 0 0 0 0 0 0 -0.3555 0.0956 -0.5635 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 11 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 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03814897 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 12_R_23_11_13_30 > -131.443 > 8.60352e-05 > 1 $$$$ ZINC03814943 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.8711 -2.2167 -1.7682 C 0 0 0 0 0 0 -4.4606 -1.6821 -0.5192 O 0 0 0 0 0 0 -3.5517 -0.6445 -0.5131 C 0 0 0 0 0 0 -3.0140 -0.0680 -1.6917 C 0 0 0 0 0 0 -2.0850 0.9850 -1.6128 C 0 0 0 0 0 0 -1.6820 1.4695 -0.3567 C 0 0 0 0 0 0 -2.2175 0.9137 0.8199 C 0 0 0 0 0 0 -3.1518 -0.1500 0.7512 C 0 0 0 0 0 0 -3.7066 -0.7505 1.8631 O 0 0 0 0 0 0 -3.3122 -0.2927 3.1475 C 0 0 0 0 0 0 -0.5012 2.7812 -0.2557 S 0 0 0 0 0 0 1.0509 1.9389 -0.1590 C 0 0 0 0 0 0 2.2452 2.6735 -0.0725 C 0 0 0 0 0 0 3.4636 1.9690 0.0098 C 0 0 0 0 0 0 3.4512 0.5590 0.0015 C 0 0 0 0 0 0 2.1806 -0.0813 -0.0949 C 0 0 0 0 0 0 1.0088 0.5945 -0.1680 N 0 0 0 0 0 0 2.2290 -1.4920 -0.1028 C 0 0 0 0 0 0 3.3745 -2.1869 -0.0078 N 0 0 0 0 0 0 4.4807 -1.4645 0.0811 C 0 0 0 0 0 0 4.5964 -0.1472 0.0846 N 0 0 0 0 0 0 5.6417 -2.1545 0.1789 N 0 0 0 0 0 0 1.1008 -2.2082 -0.1986 N 0 0 0 0 0 0 -4.0270 -2.6286 -2.3229 H 0 0 0 0 0 0 -5.3748 -1.4652 -2.3776 H 0 0 0 0 0 0 -5.5784 -3.0279 -1.5957 H 0 0 0 0 0 0 -3.2954 -0.4182 -2.6721 H 0 0 0 0 0 0 -1.6744 1.4132 -2.5152 H 0 0 0 0 0 0 -1.8853 1.3140 1.7643 H 0 0 0 0 0 0 -3.8324 -0.8722 3.9100 H 0 0 0 0 0 0 -2.2412 -0.4254 3.3068 H 0 0 0 0 0 0 -3.5744 0.7557 3.2950 H 0 0 0 0 0 0 2.2198 3.7526 -0.0677 H 0 0 0 0 0 0 4.4041 2.4938 0.0810 H 0 0 0 0 0 0 5.6108 -3.1342 -0.0505 H 0 0 0 0 0 0 6.4927 -1.6434 0.0151 H 0 0 0 0 0 0 0.2430 -1.6838 -0.0865 H 0 0 0 0 0 0 1.1061 -3.1712 0.0923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 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 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03814943 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -91.2411 > 0.000100862 > 1 $$$$ ZINC00000640 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.7035 1.9768 -1.9823 C 0 0 0 0 0 0 1.5804 0.9196 -0.8831 C 0 0 0 0 0 0 0.3248 0.7045 -0.2634 C 0 0 0 0 0 0 0.2761 -0.1950 0.8144 C 0 0 0 0 0 0 1.3355 -0.8734 1.2684 N 0 0 0 0 0 0 2.5217 -0.7207 0.6617 C 0 0 0 0 0 0 2.6949 0.1476 -0.4267 C 0 0 0 0 0 0 4.0061 0.1659 -0.9682 C 0 0 0 0 0 0 5.0026 -0.5574 -0.4610 N 0 0 0 0 0 0 4.6982 -1.3131 0.5698 C 0 0 0 0 0 0 3.5364 -1.4454 1.1600 N 0 0 0 0 0 0 5.7166 -2.0570 1.0840 N 0 0 0 0 0 0 4.3940 0.8674 -2.0400 N 0 0 0 0 0 0 -0.9487 1.4305 -0.7111 C 0 0 0 0 0 0 -2.2553 0.7884 -0.2620 C 0 0 0 0 0 0 -2.7612 -0.3059 -0.9935 C 0 0 0 0 0 0 -3.9595 -0.9411 -0.6205 C 0 0 0 0 0 0 -4.6579 -0.4604 0.5120 C 0 0 0 0 0 0 -4.1578 0.6294 1.2498 C 0 0 0 0 0 0 -2.9494 1.2662 0.8740 C 0 0 0 0 0 0 -2.4001 2.3273 1.5624 O 0 0 0 0 0 0 -3.0409 2.7681 2.7505 C 0 0 0 0 0 0 -4.3721 -2.0009 -1.3973 O 0 0 0 0 0 0 -5.5591 -2.6842 -1.0226 C 0 0 0 0 0 0 2.5591 2.6262 -1.7971 H 0 0 0 0 0 0 1.8103 1.5061 -2.9596 H 0 0 0 0 0 0 0.8549 2.6552 -2.0356 H 0 0 0 0 0 0 -0.6406 -0.3856 1.3520 H 0 0 0 0 0 0 5.5660 -2.4711 1.9893 H 0 0 0 0 0 0 6.6523 -1.8077 0.8110 H 0 0 0 0 0 0 3.7088 1.1563 -2.7164 H 0 0 0 0 0 0 5.3060 0.6364 -2.4048 H 0 0 0 0 0 0 -0.9820 1.4610 -1.8002 H 0 0 0 0 0 0 -0.9028 2.4674 -0.3766 H 0 0 0 0 0 0 -2.2205 -0.6718 -1.8542 H 0 0 0 0 0 0 -5.5816 -0.9120 0.8387 H 0 0 0 0 0 0 -4.7254 0.9567 2.1067 H 0 0 0 0 0 0 -3.0966 1.9712 3.4933 H 0 0 0 0 0 0 -2.4656 3.5845 3.1869 H 0 0 0 0 0 0 -4.0439 3.1450 2.5460 H 0 0 0 0 0 0 -5.7396 -3.5009 -1.7214 H 0 0 0 0 0 0 -5.4719 -3.1173 -0.0252 H 0 0 0 0 0 0 -6.4265 -2.0238 -1.0565 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00000640 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -141.947 > 0.000118525 > 1 $$$$ ZINC00007519 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.5524 -1.2797 -2.1328 C 0 0 0 0 0 0 -0.4991 -0.4446 -0.9297 N 0 0 0 0 0 0 -1.6947 0.0585 -0.5589 C 0 0 0 0 0 0 -2.0209 1.3931 -0.8616 C 0 0 0 0 0 0 -3.2693 1.9177 -0.4830 C 0 0 0 0 0 0 -4.2129 1.1107 0.2005 C 0 0 0 0 0 0 -3.8928 -0.2346 0.4990 C 0 0 0 0 0 0 -2.6316 -0.7532 0.1117 C 0 0 0 0 0 0 -4.8504 -0.9734 1.1641 O 0 0 0 0 0 0 -4.5672 -2.3301 1.4710 C 0 0 0 0 0 0 -5.4528 1.5625 0.6020 O 0 0 0 0 0 0 -5.8154 2.9025 0.3061 C 0 0 0 0 0 0 0.6858 -0.2669 -0.2933 C 0 0 0 0 0 0 0.7417 0.3778 0.9609 C 0 0 0 0 0 0 1.9867 0.5450 1.5977 C 0 0 0 0 0 0 3.1528 0.0640 0.9746 C 0 0 0 0 0 0 2.9948 -0.5789 -0.2856 C 0 0 0 0 0 0 1.7973 -0.7334 -0.8991 N 0 0 0 0 0 0 4.1948 -1.0447 -0.8637 C 0 0 0 0 0 0 5.3987 -0.8820 -0.2905 N 0 0 0 0 0 0 5.3985 -0.2626 0.8799 C 0 0 0 0 0 0 4.3630 0.2122 1.5510 N 0 0 0 0 0 0 6.6060 -0.0922 1.4688 N 0 0 0 0 0 0 4.1771 -1.6718 -2.0472 N 0 0 0 0 0 0 -1.5678 -1.3929 -2.5159 H 0 0 0 0 0 0 0.0526 -0.8403 -2.9269 H 0 0 0 0 0 0 -0.1634 -2.2770 -1.9226 H 0 0 0 0 0 0 -1.3126 2.0186 -1.3857 H 0 0 0 0 0 0 -3.4791 2.9458 -0.7316 H 0 0 0 0 0 0 -2.3566 -1.7744 0.3233 H 0 0 0 0 0 0 -3.7035 -2.4179 2.1313 H 0 0 0 0 0 0 -5.4218 -2.7667 1.9877 H 0 0 0 0 0 0 -4.3948 -2.9160 0.5672 H 0 0 0 0 0 0 -5.1422 3.6135 0.7868 H 0 0 0 0 0 0 -5.8284 3.0842 -0.7694 H 0 0 0 0 0 0 -6.8197 3.0936 0.6839 H 0 0 0 0 0 0 -0.1539 0.7422 1.4397 H 0 0 0 0 0 0 2.0567 1.0371 2.5553 H 0 0 0 0 0 0 7.3687 -0.6409 1.1080 H 0 0 0 0 0 0 6.6054 0.1556 2.4439 H 0 0 0 0 0 0 3.2975 -1.5980 -2.5403 H 0 0 0 0 0 0 5.0226 -1.6867 -2.5918 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 13 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 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00007519 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -109.096 > 6.80163e-05 > 1 $$$$ ZINC03814938 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.8008 0.7766 2.3610 C 0 0 0 0 0 0 -0.8318 0.2522 0.9929 N 0 0 0 0 0 0 0.3371 -0.0329 0.3685 C 0 0 0 0 0 0 0.3572 -0.8187 -0.8042 C 0 0 0 0 0 0 1.5883 -1.1060 -1.4244 C 0 0 0 0 0 0 2.7785 -0.6124 -0.8596 C 0 0 0 0 0 0 2.6592 0.1547 0.3335 C 0 0 0 0 0 0 1.4745 0.4326 0.9268 N 0 0 0 0 0 0 3.8824 0.6211 0.8590 C 0 0 0 0 0 0 5.0705 0.3853 0.2775 N 0 0 0 0 0 0 5.0330 -0.3399 -0.8298 C 0 0 0 0 0 0 3.9757 -0.8586 -1.4305 N 0 0 0 0 0 0 6.2242 -0.5871 -1.4250 N 0 0 0 0 0 0 3.9010 1.3519 1.9813 N 0 0 0 0 0 0 -2.0717 0.1243 0.4656 C 0 0 0 0 0 0 -2.9592 -0.8370 0.9959 C 0 0 0 0 0 0 -4.2586 -0.9965 0.4789 C 0 0 0 0 0 0 -4.6695 -0.1678 -0.5916 C 0 0 0 0 0 0 -3.7932 0.7966 -1.1247 C 0 0 0 0 0 0 -2.4857 0.9569 -0.6037 C 0 0 0 0 0 0 -1.5829 1.8849 -1.0841 O 0 0 0 0 0 0 -1.9816 2.7346 -2.1481 C 0 0 0 0 0 0 -5.0496 -1.9636 1.0601 O 0 0 0 0 0 0 -6.3691 -2.1391 0.5653 C 0 0 0 0 0 0 -0.2326 0.1109 3.0121 H 0 0 0 0 0 0 -0.3228 1.7568 2.3775 H 0 0 0 0 0 0 -1.7977 0.8915 2.7884 H 0 0 0 0 0 0 -0.5581 -1.1948 -1.2323 H 0 0 0 0 0 0 1.6286 -1.6962 -2.3262 H 0 0 0 0 0 0 6.2427 -1.3219 -2.1118 H 0 0 0 0 0 0 7.0486 -0.4194 -0.8727 H 0 0 0 0 0 0 4.6818 1.9685 2.1275 H 0 0 0 0 0 0 2.9854 1.6797 2.2600 H 0 0 0 0 0 0 -2.6387 -1.4682 1.8116 H 0 0 0 0 0 0 -5.6552 -0.2501 -1.0230 H 0 0 0 0 0 0 -4.1529 1.4060 -1.9385 H 0 0 0 0 0 0 -1.1588 3.4039 -2.3988 H 0 0 0 0 0 0 -2.2259 2.1633 -3.0446 H 0 0 0 0 0 0 -2.8349 3.3530 -1.8666 H 0 0 0 0 0 0 -6.8617 -2.9315 1.1287 H 0 0 0 0 0 0 -6.9635 -1.2322 0.6841 H 0 0 0 0 0 0 -6.3652 -2.4351 -0.4845 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 15 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 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 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 23 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03814938 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -111.708 > 7.25904e-05 > 1 $$$$ ZINC03814837 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.7622 1.8369 0.7981 C 0 0 0 0 0 0 1.3222 0.4142 0.8736 C 0 0 0 0 0 0 0.5928 -0.5834 1.5851 C 0 0 0 0 0 0 1.1066 -1.8891 1.6924 C 0 0 0 0 0 0 2.3327 -2.2206 1.1053 C 0 0 0 0 0 0 3.0712 -1.2694 0.3846 C 0 0 0 0 0 0 2.5663 0.0568 0.2507 C 0 0 0 0 0 0 3.4018 0.9073 -0.5274 C 0 0 0 0 0 0 4.5589 0.4999 -1.0624 N 0 0 0 0 0 0 4.9044 -0.7501 -0.8337 C 0 0 0 0 0 0 4.2371 -1.6588 -0.1617 N 0 0 0 0 0 0 6.0830 -1.1569 -1.3729 N 0 0 0 0 0 0 3.1291 2.1813 -0.8323 N 0 0 0 0 0 0 -0.7559 -0.3123 2.2530 C 0 0 0 0 0 0 -1.8955 -0.0785 1.2715 C 0 0 0 0 0 0 -2.8107 0.9701 1.4910 C 0 0 0 0 0 0 -3.8718 1.2042 0.5962 C 0 0 0 0 0 0 -4.0148 0.3633 -0.5363 C 0 0 0 0 0 0 -3.1058 -0.6998 -0.7681 C 0 0 0 0 0 0 -2.0541 -0.9093 0.1436 C 0 0 0 0 0 0 -3.1739 -1.5628 -1.8407 O 0 0 0 0 0 0 -4.2124 -1.3775 -2.7909 C 0 0 0 0 0 0 -4.7093 2.2572 0.8956 O 0 0 0 0 0 0 -5.7981 2.5213 0.0232 C 0 0 0 0 0 0 0.4717 2.0757 -0.2251 H 0 0 0 0 0 0 -0.1151 2.0104 1.4141 H 0 0 0 0 0 0 1.5023 2.5582 1.1454 H 0 0 0 0 0 0 0.5597 -2.6510 2.2287 H 0 0 0 0 0 0 2.7262 -3.2213 1.1928 H 0 0 0 0 0 0 6.2531 -2.1477 -1.4081 H 0 0 0 0 0 0 6.4981 -0.5623 -2.0701 H 0 0 0 0 0 0 3.7017 2.6144 -1.5393 H 0 0 0 0 0 0 2.1845 2.5137 -0.7400 H 0 0 0 0 0 0 -1.0371 -1.1596 2.8794 H 0 0 0 0 0 0 -0.6568 0.5257 2.9435 H 0 0 0 0 0 0 -2.7041 1.6109 2.3542 H 0 0 0 0 0 0 -4.8228 0.5329 -1.2274 H 0 0 0 0 0 0 -1.3591 -1.7171 -0.0351 H 0 0 0 0 0 0 -4.1460 -0.3990 -3.2683 H 0 0 0 0 0 0 -4.1225 -2.1317 -3.5726 H 0 0 0 0 0 0 -5.1961 -1.4927 -2.3339 H 0 0 0 0 0 0 -6.4820 1.6731 -0.0291 H 0 0 0 0 0 0 -6.3613 3.3751 0.3997 H 0 0 0 0 0 0 -5.4528 2.7717 -0.9808 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 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 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03814837 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -96.4688 > 5.04649e-05 > 1 $$$$ ZINC03814944 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.5382 -0.8813 2.5329 C 0 0 0 0 0 0 4.7274 -1.3837 1.4817 O 0 0 0 0 0 0 3.8110 -0.5387 0.8919 C 0 0 0 0 0 0 3.6149 0.8073 1.2955 C 0 0 0 0 0 0 2.6572 1.6136 0.6523 C 0 0 0 0 0 0 1.8979 1.0790 -0.4043 C 0 0 0 0 0 0 2.0818 -0.2530 -0.8155 C 0 0 0 0 0 0 3.0363 -1.0732 -0.1662 C 0 0 0 0 0 0 3.2629 -2.3902 -0.5081 O 0 0 0 0 0 0 2.4323 -2.9863 -1.4939 C 0 0 0 0 0 0 0.6546 2.0789 -1.2163 S 0 0 0 0 0 0 0.8823 3.4832 -0.8326 O 0 0 0 0 0 0 0.6207 1.7007 -2.6389 O 0 0 0 0 0 0 -0.8888 1.5316 -0.4377 C 0 0 0 0 0 0 -1.5792 2.3945 0.4379 C 0 0 0 0 0 0 -2.7630 1.9335 1.0503 C 0 0 0 0 0 0 -3.2214 0.6275 0.7796 C 0 0 0 0 0 0 -2.4426 -0.1658 -0.1154 C 0 0 0 0 0 0 -1.3047 0.2736 -0.7091 N 0 0 0 0 0 0 -2.9544 -1.4621 -0.3483 C 0 0 0 0 0 0 -4.0848 -1.9182 0.2145 N 0 0 0 0 0 0 -4.7008 -1.0784 1.0324 C 0 0 0 0 0 0 -4.3504 0.1574 1.3459 N 0 0 0 0 0 0 -5.8363 -1.5310 1.6149 N 0 0 0 0 0 0 -2.3199 -2.3015 -1.1778 N 0 0 0 0 0 0 6.1554 -0.0468 2.1973 H 0 0 0 0 0 0 4.9359 -0.5682 3.3866 H 0 0 0 0 0 0 6.2090 -1.6692 2.8754 H 0 0 0 0 0 0 4.1871 1.2451 2.0987 H 0 0 0 0 0 0 2.5085 2.6387 0.9606 H 0 0 0 0 0 0 1.4700 -0.6163 -1.6274 H 0 0 0 0 0 0 2.5563 -2.5039 -2.4643 H 0 0 0 0 0 0 2.7093 -4.0340 -1.6102 H 0 0 0 0 0 0 1.3809 -2.9541 -1.2041 H 0 0 0 0 0 0 -1.1975 3.3907 0.6145 H 0 0 0 0 0 0 -3.3244 2.5666 1.7214 H 0 0 0 0 0 0 -6.2406 -2.3785 1.2522 H 0 0 0 0 0 0 -6.4293 -0.8560 2.0678 H 0 0 0 0 0 0 -1.6317 -1.8610 -1.7721 H 0 0 0 0 0 0 -2.8485 -3.0645 -1.5666 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 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 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03814944 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -32.6881 > 0.000118151 > 1 $$$$ ZINC03814940 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.0791 1.7128 1.9331 C 0 0 0 0 0 0 -0.1380 0.7647 0.8169 N 0 0 0 0 0 0 1.0145 0.3636 0.2236 C 0 0 0 0 0 0 0.9880 -0.3798 -0.9757 C 0 0 0 0 0 0 2.2014 -0.7801 -1.5679 C 0 0 0 0 0 0 3.4190 -0.4295 -0.9562 C 0 0 0 0 0 0 3.3440 0.3279 0.2469 C 0 0 0 0 0 0 2.1757 0.7065 0.8181 N 0 0 0 0 0 0 4.5932 0.6551 0.8156 C 0 0 0 0 0 0 5.7659 0.2706 0.2852 N 0 0 0 0 0 0 5.6870 -0.4332 -0.8337 C 0 0 0 0 0 0 4.6001 -0.8010 -1.4905 N 0 0 0 0 0 0 6.8622 -0.8274 -1.3789 N 0 0 0 0 0 0 4.6557 1.3699 1.9467 N 0 0 0 0 0 0 -1.3908 0.3988 0.4700 C 0 0 0 0 0 0 -2.2160 1.2903 -0.2444 C 0 0 0 0 0 0 -3.5321 0.9166 -0.6086 C 0 0 0 0 0 0 -4.0068 -0.3615 -0.2359 C 0 0 0 0 0 0 -3.1940 -1.2640 0.4874 C 0 0 0 0 0 0 -1.8814 -0.8688 0.8412 C 0 0 0 0 0 0 -3.7406 -2.4896 0.8109 O 0 0 0 0 0 0 -2.9320 -3.4278 1.5046 C 0 0 0 0 0 0 -5.2731 -0.7383 -0.5992 O 0 0 0 0 0 0 -6.2466 -0.4328 0.3839 C 0 0 0 0 0 0 -4.3967 1.7329 -1.3098 O 0 0 0 0 0 0 -3.9295 3.0041 -1.7353 C 0 0 0 0 0 0 0.4515 1.2719 2.7780 H 0 0 0 0 0 0 0.4508 2.6190 1.6362 H 0 0 0 0 0 0 -1.0698 2.0063 2.2835 H 0 0 0 0 0 0 0.0544 -0.6441 -1.4478 H 0 0 0 0 0 0 2.2085 -1.3515 -2.4832 H 0 0 0 0 0 0 7.6946 -0.3717 -1.0434 H 0 0 0 0 0 0 6.8363 -1.1504 -2.3314 H 0 0 0 0 0 0 3.7702 1.4683 2.4244 H 0 0 0 0 0 0 5.4891 1.3068 2.5064 H 0 0 0 0 0 0 -1.8142 2.2564 -0.5073 H 0 0 0 0 0 0 -1.2291 -1.5237 1.3977 H 0 0 0 0 0 0 -3.5015 -4.3433 1.6643 H 0 0 0 0 0 0 -2.6341 -3.0504 2.4837 H 0 0 0 0 0 0 -2.0422 -3.6896 0.9304 H 0 0 0 0 0 0 -7.2292 -0.7505 0.0356 H 0 0 0 0 0 0 -6.0392 -0.9500 1.3218 H 0 0 0 0 0 0 -6.2893 0.6399 0.5776 H 0 0 0 0 0 0 -3.6671 3.6370 -0.8865 H 0 0 0 0 0 0 -3.0686 2.9115 -2.3988 H 0 0 0 0 0 0 -4.7197 3.5093 -2.2904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 23 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 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03814940 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -96.5094 > 6.91352e-05 > 1 $$$$ ZINC03814988 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.7816 -3.9594 -1.8203 C 0 0 0 0 0 0 -3.2265 -3.1369 -0.7514 O 0 0 0 0 0 0 -2.6749 -1.8838 -0.5915 C 0 0 0 0 0 0 -1.6084 -1.3950 -1.3840 C 0 0 0 0 0 0 -1.0869 -0.1052 -1.1611 C 0 0 0 0 0 0 -1.6271 0.6967 -0.1344 C 0 0 0 0 0 0 -2.6747 0.2254 0.6818 C 0 0 0 0 0 0 -3.2149 -1.0667 0.4318 C 0 0 0 0 0 0 -4.2555 -1.5546 1.1789 O 0 0 0 0 0 0 -5.5172 -1.4657 0.5331 C 0 0 0 0 0 0 -3.1080 1.0925 1.6626 O 0 0 0 0 0 0 -3.6436 0.5573 2.8656 C 0 0 0 0 0 0 -0.8275 2.5238 0.2141 Br 0 0 0 0 0 0 0.0569 0.4190 -2.0169 C 0 0 0 0 0 0 2.3381 1.3838 -1.9750 C 0 0 0 0 0 0 3.4805 1.8226 -1.0464 C 0 0 0 0 0 0 4.0311 0.6476 -0.2696 C 0 0 0 0 0 0 3.2364 -0.4924 -0.0421 C 0 0 0 0 0 0 3.8631 -1.5175 0.6902 C 0 0 0 0 0 0 5.1217 -1.4159 1.1200 N 0 0 0 0 0 0 5.7605 -0.2897 0.8450 C 0 0 0 0 0 0 5.2859 0.7527 0.1852 N 0 0 0 0 0 0 7.0380 -0.1895 1.2816 N 0 0 0 0 0 0 3.2543 -2.6724 0.9578 N 0 0 0 0 0 0 1.8336 -0.6323 -0.6257 C 0 0 0 0 0 0 1.3013 0.6250 -1.2267 N 0 3 2 0 0 0 -3.3546 -4.8870 -1.8198 H 0 0 0 0 0 0 -1.7295 -4.2245 -1.7096 H 0 0 0 0 0 0 -2.9370 -3.4788 -2.7871 H 0 0 0 0 0 0 -1.1888 -2.0028 -2.1715 H 0 0 0 0 0 0 -6.2980 -1.8064 1.2130 H 0 0 0 0 0 0 -5.7444 -0.4359 0.2534 H 0 0 0 0 0 0 -5.5618 -2.0875 -0.3615 H 0 0 0 0 0 0 -4.7031 0.3249 2.7572 H 0 0 0 0 0 0 -3.1084 -0.3340 3.1968 H 0 0 0 0 0 0 -3.5580 1.3023 3.6566 H 0 0 0 0 0 0 0.2513 -0.2586 -2.8504 H 0 0 0 0 0 0 -0.2662 1.3629 -2.4607 H 0 0 0 0 0 0 2.7343 0.7590 -2.7779 H 0 0 0 0 0 0 1.9038 2.2680 -2.4441 H 0 0 0 0 0 0 3.1383 2.5767 -0.3361 H 0 0 0 0 0 0 4.2822 2.2828 -1.6273 H 0 0 0 0 0 0 7.5012 0.7026 1.2270 H 0 0 0 0 0 0 7.3906 -0.8950 1.9080 H 0 0 0 0 0 0 2.3499 -2.6291 1.3978 H 0 0 0 0 0 0 3.8717 -3.2970 1.4618 H 0 0 0 0 0 0 1.1588 -0.9814 0.1577 H 0 0 0 0 0 0 1.8742 -1.4187 -1.3823 H 0 0 0 0 0 0 1.0170 1.2230 -0.4579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 13 1 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 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 14 26 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 M CHG 1 26 1 M END > ZINC03814988 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 26_R_14_25_15_49 > -95.7768 > 5.81217e-05 > 1 $$$$ ZINC03814918 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -6.5155 -0.6163 -0.2282 C 0 0 0 0 0 0 -5.6309 -0.4806 -1.3160 C 0 0 0 0 0 0 -4.3197 -0.0091 -1.1063 C 0 0 0 0 0 0 -3.8907 0.3254 0.1961 C 0 0 0 0 0 0 -4.7791 0.1943 1.2813 C 0 0 0 0 0 0 -6.0896 -0.2775 1.0708 C 0 0 0 0 0 0 -2.2565 0.9220 0.5011 S 0 0 0 0 0 0 -1.1991 0.3427 -0.8603 C 0 0 0 0 0 0 0.2657 0.5887 -0.5383 C 0 0 0 0 0 0 0.7330 1.8798 -0.2216 C 0 0 0 0 0 0 2.1013 2.0570 0.0658 C 0 0 0 0 0 0 2.9693 0.9477 0.0248 C 0 0 0 0 0 0 2.3969 -0.3133 -0.3162 C 0 0 0 0 0 0 1.0778 -0.4868 -0.5875 N 0 0 0 0 0 0 3.3157 -1.3867 -0.3412 C 0 0 0 0 0 0 4.6203 -1.2471 -0.0528 N 0 0 0 0 0 0 5.0147 -0.0172 0.2388 C 0 0 0 0 0 0 4.2830 1.0817 0.3020 N 0 0 0 0 0 0 6.3300 0.1394 0.5217 N 0 0 0 0 0 0 2.9015 -2.6240 -0.6448 N 0 0 0 0 0 0 -7.5212 -0.9777 -0.3902 H 0 0 0 0 0 0 -5.9596 -0.7363 -2.3130 H 0 0 0 0 0 0 -3.6618 0.0963 -1.9544 H 0 0 0 0 0 0 -4.4534 0.4540 2.2782 H 0 0 0 0 0 0 -6.7669 -0.3787 1.9065 H 0 0 0 0 0 0 -1.3757 -0.7214 -1.0239 H 0 0 0 0 0 0 -1.4553 0.8670 -1.7805 H 0 0 0 0 0 0 0.0474 2.7141 -0.1850 H 0 0 0 0 0 0 2.4927 3.0299 0.3215 H 0 0 0 0 0 0 6.8680 -0.6936 0.6927 H 0 0 0 0 0 0 6.6089 1.0034 0.9549 H 0 0 0 0 0 0 1.8967 -2.7337 -0.6507 H 0 0 0 0 0 0 3.4606 -3.4037 -0.3435 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03814918 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -77.9012 > 0.000102689 > 1 $$$$ ZINC03814922 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -6.1984 0.8410 0.2593 C 0 0 0 0 0 0 -5.8092 -0.3001 -0.4681 C 0 0 0 0 0 0 -4.4447 -0.6284 -0.5912 C 0 0 0 0 0 0 -3.4605 0.1845 0.0135 C 0 0 0 0 0 0 -3.8558 1.3256 0.7407 C 0 0 0 0 0 0 -5.2202 1.6535 0.8638 C 0 0 0 0 0 0 -2.1521 -0.1024 -0.0866 N 0 0 0 0 0 0 -1.5014 -1.2010 -0.7764 C 0 0 0 0 0 0 0.0153 -1.1561 -0.6312 C 0 0 0 0 0 0 0.8019 -2.2503 -1.0324 C 0 0 0 0 0 0 2.2008 -2.1751 -0.8751 C 0 0 0 0 0 0 2.7788 -1.0136 -0.3246 C 0 0 0 0 0 0 1.8932 0.0394 0.0505 C 0 0 0 0 0 0 0.5458 -0.0283 -0.1010 N 0 0 0 0 0 0 2.5326 1.1781 0.5911 C 0 0 0 0 0 0 3.8647 1.2780 0.7316 N 0 0 0 0 0 0 4.5637 0.2236 0.3411 C 0 0 0 0 0 0 4.1149 -0.9104 -0.1684 N 0 0 0 0 0 0 5.9081 0.3116 0.4787 N 0 0 0 0 0 0 1.8133 2.2403 0.9775 N 0 0 0 0 0 0 -7.2451 1.0924 0.3539 H 0 0 0 0 0 0 -6.5574 -0.9253 -0.9326 H 0 0 0 0 0 0 -4.1694 -1.5075 -1.1534 H 0 0 0 0 0 0 -3.1172 1.9579 1.2111 H 0 0 0 0 0 0 -5.5148 2.5292 1.4232 H 0 0 0 0 0 0 -1.4536 0.5046 0.3324 H 0 0 0 0 0 0 -1.8692 -2.1472 -0.3778 H 0 0 0 0 0 0 -1.7549 -1.1670 -1.8365 H 0 0 0 0 0 0 0.3418 -3.1330 -1.4505 H 0 0 0 0 0 0 2.8376 -2.9947 -1.1719 H 0 0 0 0 0 0 6.2556 1.0453 1.0735 H 0 0 0 0 0 0 6.4274 -0.5478 0.4155 H 0 0 0 0 0 0 0.8607 2.2282 0.6420 H 0 0 0 0 0 0 2.2816 3.1298 1.0139 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03814922 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -92.7653 > 0.000118353 > 1 $$$$ ZINC03814839 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.3401 -0.6840 0.2471 C 0 0 0 0 0 0 -5.7883 -0.1548 -0.9351 C 0 0 0 0 0 0 -4.4152 0.1536 -0.9981 C 0 0 0 0 0 0 -3.5837 -0.0658 0.1232 C 0 0 0 0 0 0 -4.1427 -0.5962 1.3042 C 0 0 0 0 0 0 -5.5158 -0.9044 1.3667 C 0 0 0 0 0 0 -2.2684 0.2175 0.0979 N 0 0 0 0 0 0 -1.5182 0.8348 -0.9811 C 0 0 0 0 0 0 -0.0347 0.9010 -0.6772 C 0 0 0 0 0 0 0.6365 2.1397 -0.6573 C 0 0 0 0 0 0 2.0155 2.1894 -0.3744 C 0 0 0 0 0 0 2.7470 1.0151 -0.1066 C 0 0 0 0 0 0 2.0644 -0.2263 -0.1275 C 0 0 0 0 0 0 0.6814 -0.2841 -0.4133 C 0 0 0 0 0 0 2.8491 -1.3627 0.1467 C 0 0 0 0 0 0 4.1584 -1.2761 0.4112 N 0 0 0 0 0 0 4.6756 -0.0592 0.4047 C 0 0 0 0 0 0 4.0645 1.0832 0.1604 N 0 0 0 0 0 0 6.0033 0.0279 0.6785 N 0 0 0 0 0 0 2.3470 -2.6047 0.1634 N 0 0 0 0 0 0 -7.3936 -0.9203 0.2948 H 0 0 0 0 0 0 -6.4179 0.0154 -1.7960 H 0 0 0 0 0 0 -4.0164 0.5581 -1.9158 H 0 0 0 0 0 0 -3.5256 -0.7721 2.1730 H 0 0 0 0 0 0 -5.9358 -1.3102 2.2754 H 0 0 0 0 0 0 -1.7526 0.1015 0.9585 H 0 0 0 0 0 0 -1.6576 0.2626 -1.8997 H 0 0 0 0 0 0 -1.9081 1.8373 -1.1647 H 0 0 0 0 0 0 0.0962 3.0541 -0.8555 H 0 0 0 0 0 0 2.5353 3.1346 -0.3565 H 0 0 0 0 0 0 0.1601 -1.2290 -0.4372 H 0 0 0 0 0 0 6.5332 -0.8261 0.6329 H 0 0 0 0 0 0 6.4581 0.8957 0.4500 H 0 0 0 0 0 0 1.3577 -2.7794 0.1113 H 0 0 0 0 0 0 2.9415 -3.3624 0.4610 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03814839 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -124.551 > 4.44674e-05 > 1 $$$$ ZINC03814833 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.3985 -2.7411 -0.3128 C 0 0 0 0 0 0 -2.6356 -1.5013 -0.4444 N 0 0 0 0 0 0 -1.4225 -1.6168 -1.2619 C 0 0 0 0 0 0 -0.1420 -1.1451 -0.5854 C 0 0 0 0 0 0 0.2214 -1.6077 0.6952 C 0 0 0 0 0 0 1.3390 -1.2038 1.3245 N 0 0 0 0 0 0 2.1162 -0.3051 0.6766 C 0 0 0 0 0 0 1.7288 0.1578 -0.6263 C 0 0 0 0 0 0 0.6091 -0.2616 -1.2639 N 0 0 0 0 0 0 2.6185 1.0919 -1.1929 C 0 0 0 0 0 0 3.7368 1.5269 -0.6141 N 0 0 0 0 0 0 3.9686 1.0097 0.5905 C 0 0 0 0 0 0 3.2406 0.1302 1.2687 N 0 0 0 0 0 0 5.0746 1.4234 1.1937 N 0 0 0 0 0 0 2.3691 1.6068 -2.4060 N 0 0 0 0 0 0 -3.0165 -0.3480 0.1679 C 0 0 0 0 0 0 -3.8639 -0.3774 1.3020 C 0 0 0 0 0 0 -4.2562 0.8135 1.9438 C 0 0 0 0 0 0 -3.8088 2.0564 1.4611 C 0 0 0 0 0 0 -2.9689 2.1037 0.3342 C 0 0 0 0 0 0 -2.5781 0.9122 -0.3067 C 0 0 0 0 0 0 -4.4698 -2.5373 -0.2766 H 0 0 0 0 0 0 -3.2353 -3.4134 -1.1560 H 0 0 0 0 0 0 -3.1188 -3.2677 0.6005 H 0 0 0 0 0 0 -1.2576 -2.6516 -1.5636 H 0 0 0 0 0 0 -1.5702 -1.0597 -2.1882 H 0 0 0 0 0 0 -0.4051 -2.3071 1.2288 H 0 0 0 0 0 0 5.3035 1.0943 2.1175 H 0 0 0 0 0 0 5.6696 2.1099 0.7601 H 0 0 0 0 0 0 3.0710 2.1461 -2.8856 H 0 0 0 0 0 0 1.6037 1.2200 -2.9389 H 0 0 0 0 0 0 -4.2152 -1.3134 1.7082 H 0 0 0 0 0 0 -4.8987 0.7711 2.8110 H 0 0 0 0 0 0 -4.1077 2.9705 1.9541 H 0 0 0 0 0 0 -2.6217 3.0547 -0.0423 H 0 0 0 0 0 0 -1.9380 0.9886 -1.1726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03814833 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -47.4077 > 0.000124505 > 1 $$$$ ZINC03814879 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.4282 -0.9146 1.0342 C 0 0 0 0 0 0 4.8050 -1.1363 0.8362 C 0 0 0 0 0 0 5.5236 -0.3390 -0.0738 C 0 0 0 0 0 0 4.8650 0.6805 -0.7858 C 0 0 0 0 0 0 3.4883 0.9033 -0.5888 C 0 0 0 0 0 0 2.7623 0.1051 0.3234 C 0 0 0 0 0 0 1.4471 0.2903 0.5355 N 0 0 0 0 0 0 0.5882 1.2870 -0.0857 C 0 0 0 0 0 0 -0.8833 1.1195 0.3335 C 0 0 1 0 0 0 -1.7325 2.3000 -0.1673 C 0 0 0 0 0 0 -3.1836 2.2129 0.3271 C 0 0 0 0 0 0 -3.7945 0.8441 0.0990 C 0 0 0 0 0 0 -2.9950 -0.2960 -0.1212 C 0 0 0 0 0 0 -3.6985 -1.4944 -0.3154 C 0 0 0 0 0 0 -5.0336 -1.5564 -0.2858 N 0 0 0 0 0 0 -5.6625 -0.4143 -0.0688 C 0 0 0 0 0 0 -5.1366 0.7784 0.1307 N 0 0 0 0 0 0 -7.0173 -0.4716 -0.0384 N 0 0 0 0 0 0 -3.0708 -2.6483 -0.5447 N 0 0 0 0 0 0 -1.4710 -0.2240 -0.1559 C 0 0 0 0 0 0 7.2090 -0.6109 -0.3158 Cl 0 0 0 0 0 0 2.8928 -1.5364 1.7363 H 0 0 0 0 0 0 5.3113 -1.9182 1.3822 H 0 0 0 0 0 0 5.4172 1.2921 -1.4836 H 0 0 0 0 0 0 3.0051 1.6917 -1.1454 H 0 0 0 0 0 0 1.0098 -0.2947 1.2337 H 0 0 0 0 0 0 0.6769 1.2226 -1.1715 H 0 0 0 0 0 0 0.9461 2.2764 0.2040 H 0 0 0 0 0 0 -0.9332 1.1380 1.4240 H 0 0 0 0 0 0 -1.7293 2.3010 -1.2581 H 0 0 0 0 0 0 -1.2981 3.2495 0.1460 H 0 0 0 0 0 0 -3.7935 2.9709 -0.1657 H 0 0 0 0 0 0 -3.2258 2.4221 1.3962 H 0 0 0 0 0 0 -7.4162 -1.3866 0.0813 H 0 0 0 0 0 0 -7.4810 0.3156 0.3808 H 0 0 0 0 0 0 -3.6422 -3.4122 -0.8688 H 0 0 0 0 0 0 -2.1164 -2.6297 -0.8612 H 0 0 0 0 0 0 -1.1653 -0.4015 -1.1879 H 0 0 0 0 0 0 -1.0581 -1.0428 0.4346 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03814879 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_8_20_10_29 > -147.289 > 4.99933e-05 > 1 $$$$ ZINC03814881 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.8534 2.2074 -1.1812 C 0 0 0 0 0 0 2.4910 2.1230 -0.8320 C 0 0 0 0 0 0 2.0127 1.0234 -0.0838 C 0 0 0 0 0 0 2.9149 0.0128 0.3093 C 0 0 0 0 0 0 4.2769 0.0973 -0.0401 C 0 0 0 0 0 0 4.7473 1.1941 -0.7854 C 0 0 0 0 0 0 5.5568 -1.3574 0.5285 Br 0 0 0 0 0 0 0.7157 0.9150 0.2646 N 0 0 0 0 0 0 -0.3567 1.8505 -0.0385 C 0 0 0 0 0 0 -1.7249 1.3314 0.4388 C 0 0 1 0 0 0 -2.8028 2.4189 0.2940 C 0 0 0 0 0 0 -4.1555 1.9643 0.8608 C 0 0 0 0 0 0 -4.5630 0.5917 0.3622 C 0 0 0 0 0 0 -3.6224 -0.3088 -0.1780 C 0 0 0 0 0 0 -4.1439 -1.5424 -0.5968 C 0 0 0 0 0 0 -5.4403 -1.8490 -0.4852 N 0 0 0 0 0 0 -6.2143 -0.9150 0.0396 C 0 0 0 0 0 0 -5.8654 0.2798 0.4754 N 0 0 0 0 0 0 -7.5306 -1.2210 0.1545 N 0 0 0 0 0 0 -3.3707 -2.4855 -1.1359 N 0 0 0 0 0 0 -2.1430 0.0430 -0.3065 C 0 0 0 0 0 0 4.2119 3.0507 -1.7530 H 0 0 0 0 0 0 1.8248 2.9128 -1.1458 H 0 0 0 0 0 0 2.5768 -0.8381 0.8812 H 0 0 0 0 0 0 5.7927 1.2543 -1.0508 H 0 0 0 0 0 0 0.4578 0.1209 0.8345 H 0 0 0 0 0 0 -0.3840 2.0422 -1.1125 H 0 0 0 0 0 0 -0.1304 2.8008 0.4481 H 0 0 0 0 0 0 -1.6521 1.1022 1.5038 H 0 0 0 0 0 0 -2.9242 2.6588 -0.7631 H 0 0 0 0 0 0 -2.4924 3.3395 0.7885 H 0 0 0 0 0 0 -4.1082 1.9225 1.9492 H 0 0 0 0 0 0 -4.9303 2.6889 0.6076 H 0 0 0 0 0 0 -7.7627 -2.1968 0.0848 H 0 0 0 0 0 0 -8.0629 -0.6422 0.7806 H 0 0 0 0 0 0 -2.4685 -2.2317 -1.5005 H 0 0 0 0 0 0 -3.8434 -3.2545 -1.5834 H 0 0 0 0 0 0 -1.5414 -0.7964 0.0444 H 0 0 0 0 0 0 -1.9311 0.1523 -1.3710 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03814881 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_9_21_11_29 > -137.803 > 4.93527e-05 > 1 $$$$ ZINC03814928 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.2524 -2.5411 -0.3865 C 0 0 0 0 0 0 -2.4004 -1.3376 0.4281 N 0 0 0 0 0 0 -1.3263 -1.1590 1.4106 C 0 0 0 0 0 0 -0.1278 -0.3779 0.8865 C 0 0 0 0 0 0 -0.2483 0.9698 0.4947 C 0 0 0 0 0 0 0.8870 1.6381 -0.0053 C 0 0 0 0 0 0 2.1118 0.9483 -0.1017 C 0 0 0 0 0 0 2.1269 -0.4126 0.3245 C 0 0 0 0 0 0 1.0322 -1.0597 0.7996 N 0 0 0 0 0 0 3.3816 -1.0511 0.2030 C 0 0 0 0 0 0 4.4739 -0.4430 -0.2889 N 0 0 0 0 0 0 4.3157 0.8244 -0.6384 C 0 0 0 0 0 0 3.2161 1.5556 -0.5843 N 0 0 0 0 0 0 5.4118 1.4527 -1.1267 N 0 0 0 0 0 0 3.5262 -2.3320 0.5682 N 0 0 0 0 0 0 -3.2774 -0.3544 0.1071 C 0 0 0 0 0 0 -3.8050 0.5000 1.1042 C 0 0 0 0 0 0 -4.7054 1.5298 0.7686 C 0 0 0 0 0 0 -5.0933 1.7204 -0.5701 C 0 0 0 0 0 0 -4.5807 0.8756 -1.5712 C 0 0 0 0 0 0 -3.6817 -0.1550 -1.2343 C 0 0 0 0 0 0 -3.2082 -2.8457 -0.8153 H 0 0 0 0 0 0 -1.8826 -3.3813 0.2025 H 0 0 0 0 0 0 -1.5487 -2.3659 -1.2015 H 0 0 0 0 0 0 -1.6923 -0.6558 2.3038 H 0 0 0 0 0 0 -0.9833 -2.1329 1.7628 H 0 0 0 0 0 0 -1.2009 1.4731 0.5620 H 0 0 0 0 0 0 0.8289 2.6683 -0.3213 H 0 0 0 0 0 0 6.2001 0.8801 -1.3783 H 0 0 0 0 0 0 5.2706 2.3319 -1.5948 H 0 0 0 0 0 0 2.6576 -2.8159 0.7502 H 0 0 0 0 0 0 4.2988 -2.8591 0.1993 H 0 0 0 0 0 0 -3.5447 0.3693 2.1428 H 0 0 0 0 0 0 -5.1032 2.1704 1.5421 H 0 0 0 0 0 0 -5.7847 2.5100 -0.8281 H 0 0 0 0 0 0 -4.8744 1.0176 -2.6010 H 0 0 0 0 0 0 -3.2940 -0.7779 -2.0261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03814928 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -75.5005 > 0.000124447 > 1 $$$$ ZINC03815020 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.2506 -0.4307 -1.2852 C 0 0 0 0 0 0 -4.6318 -0.7043 -1.3192 C 0 0 0 0 0 0 -5.4237 -0.4762 -0.1788 C 0 0 0 0 0 0 -4.8339 0.0259 0.9960 C 0 0 0 0 0 0 -3.4528 0.3000 1.0316 C 0 0 0 0 0 0 -2.6528 0.0724 -0.1111 C 0 0 0 0 0 0 -1.3306 0.3224 -0.1151 N 0 0 0 0 0 0 -0.5508 0.9399 0.9459 C 0 0 0 0 0 0 0.9424 0.9084 0.6834 C 0 0 0 0 0 0 1.6002 -0.2856 0.3495 C 0 0 0 0 0 0 2.9934 -0.2537 0.1389 C 0 0 0 0 0 0 3.7426 -1.3894 -0.2074 C 0 0 0 0 0 0 5.0568 -1.3263 -0.4171 N 0 0 0 0 0 0 5.6037 -0.1356 -0.2656 C 0 0 0 0 0 0 5.0162 0.9969 0.0558 N 0 0 0 0 0 0 3.6902 0.9480 0.2651 C 0 0 0 0 0 0 3.0556 2.0889 0.5978 N 0 0 0 0 0 0 1.7272 2.0672 0.8048 C 0 0 0 0 0 0 6.9488 -0.0706 -0.4688 N 0 0 0 0 0 0 3.2076 -2.6084 -0.3605 N 0 0 0 0 0 0 -7.1145 -0.8116 -0.2207 Cl 0 0 0 0 0 0 -2.6590 -0.6132 -2.1702 H 0 0 0 0 0 0 -5.0854 -1.0897 -2.2202 H 0 0 0 0 0 0 -5.4428 0.2008 1.8704 H 0 0 0 0 0 0 -3.0263 0.6851 1.9451 H 0 0 0 0 0 0 -0.8665 0.2551 -1.0103 H 0 0 0 0 0 0 -0.7379 0.4219 1.8879 H 0 0 0 0 0 0 -0.8817 1.9717 1.0777 H 0 0 0 0 0 0 1.0365 -1.2017 0.2549 H 0 0 0 0 0 0 1.2772 3.0123 1.0716 H 0 0 0 0 0 0 7.3857 -0.8521 -0.9282 H 0 0 0 0 0 0 7.3543 0.8455 -0.5694 H 0 0 0 0 0 0 2.3092 -2.8416 0.0273 H 0 0 0 0 0 0 3.8534 -3.3744 -0.4827 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03815020 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -162.953 > 8.67629e-05 > 1 $$$$ ZINC03815022 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.2240 -0.4584 -1.2664 C 0 0 0 0 0 0 4.6058 -0.7249 -1.3245 C 0 0 0 0 0 0 5.4229 -0.4559 -0.2110 C 0 0 0 0 0 0 4.8577 0.0799 0.9611 C 0 0 0 0 0 0 3.4760 0.3470 1.0208 C 0 0 0 0 0 0 2.6514 0.0785 -0.0949 C 0 0 0 0 0 0 1.3291 0.3209 -0.0727 N 0 0 0 0 0 0 0.5583 0.9295 0.9973 C 0 0 0 0 0 0 -0.9261 0.9503 0.6898 C 0 0 0 0 0 0 -1.6399 2.1652 0.6971 C 0 0 0 0 0 0 -3.0178 2.1749 0.4050 C 0 0 0 0 0 0 -3.7070 0.9836 0.1028 C 0 0 0 0 0 0 -2.9835 -0.2347 0.1039 C 0 0 0 0 0 0 -1.6003 -0.2520 0.3942 C 0 0 0 0 0 0 -3.7275 -1.3902 -0.2017 C 0 0 0 0 0 0 -5.0358 -1.3411 -0.4797 N 0 0 0 0 0 0 -5.5929 -0.1421 -0.4557 C 0 0 0 0 0 0 -5.0233 1.0137 -0.1761 N 0 0 0 0 0 0 -6.9197 -0.0926 -0.7425 N 0 0 0 0 0 0 -3.1854 -2.6150 -0.2327 N 0 0 0 0 0 0 7.1144 -0.7824 -0.2823 Cl 0 0 0 0 0 0 2.6120 -0.6715 -2.1305 H 0 0 0 0 0 0 5.0403 -1.1361 -2.2235 H 0 0 0 0 0 0 5.4858 0.2859 1.8149 H 0 0 0 0 0 0 3.0665 0.7579 1.9309 H 0 0 0 0 0 0 0.8120 0.1696 -0.9279 H 0 0 0 0 0 0 0.7113 0.3730 1.9233 H 0 0 0 0 0 0 0.9184 1.9452 1.1691 H 0 0 0 0 0 0 -1.1329 3.0929 0.9202 H 0 0 0 0 0 0 -3.5691 3.1022 0.4040 H 0 0 0 0 0 0 -1.0466 -1.1785 0.3892 H 0 0 0 0 0 0 -7.4233 -0.9636 -0.7418 H 0 0 0 0 0 0 -7.4078 0.7574 -0.5159 H 0 0 0 0 0 0 -2.2723 -2.7926 0.1500 H 0 0 0 0 0 0 -3.8028 -3.4042 -0.3435 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03815022 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -130.467 > 9.63901e-05 > 1 $$$$ ZINC03814905 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.2837 -1.2883 1.1781 C 0 0 0 0 0 0 6.0720 -0.4424 0.3748 C 0 0 0 0 0 0 5.4573 0.3876 -0.5822 C 0 0 0 0 0 0 4.0577 0.3742 -0.7380 C 0 0 0 0 0 0 3.2607 -0.4742 0.0669 C 0 0 0 0 0 0 3.8833 -1.3049 1.0256 C 0 0 0 0 0 0 1.9244 -0.4712 -0.0976 N 0 0 0 0 0 0 0.9168 -1.1910 0.6635 C 0 0 0 0 0 0 -0.4806 -0.9370 0.1307 C 0 0 0 0 0 0 -0.7612 -1.1096 -1.2378 C 0 0 0 0 0 0 -2.0617 -0.8286 -1.7029 C 0 0 0 0 0 0 -3.0415 -0.3785 -0.7949 C 0 0 0 0 0 0 -2.6477 -0.2337 0.5685 C 0 0 0 0 0 0 -1.3932 -0.4977 1.0164 N 0 0 0 0 0 0 -3.6713 0.2228 1.4292 C 0 0 0 0 0 0 -4.9126 0.5162 1.0073 N 0 0 0 0 0 0 -5.1394 0.3268 -0.2834 C 0 0 0 0 0 0 -4.2934 -0.0922 -1.2086 N 0 0 0 0 0 0 -6.3901 0.6093 -0.7201 N 0 0 0 0 0 0 -3.4270 0.4027 2.7340 N 0 0 0 0 0 0 3.3297 1.4038 -1.9227 Cl 0 0 0 0 0 0 5.7525 -1.9260 1.9138 H 0 0 0 0 0 0 7.1463 -0.4294 0.4921 H 0 0 0 0 0 0 6.0581 1.0380 -1.2003 H 0 0 0 0 0 0 3.3004 -1.9613 1.6538 H 0 0 0 0 0 0 1.5543 0.2089 -0.7508 H 0 0 0 0 0 0 1.1145 -2.2626 0.6207 H 0 0 0 0 0 0 0.9707 -0.8931 1.7120 H 0 0 0 0 0 0 0.0105 -1.4537 -1.9113 H 0 0 0 0 0 0 -2.3172 -0.9505 -2.7446 H 0 0 0 0 0 0 -6.9920 1.1239 -0.0991 H 0 0 0 0 0 0 -6.5274 0.6830 -1.7140 H 0 0 0 0 0 0 -2.4482 0.3667 2.9842 H 0 0 0 0 0 0 -4.0303 1.0113 3.2601 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03814905 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -85.539 > 0.000169697 > 1 $$$$ ZINC03814999 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.5332 -2.0829 -0.5749 C 0 0 0 0 0 0 1.0591 -0.6536 -0.4307 C 0 0 0 0 0 0 0.1711 0.4404 -0.5822 C 0 0 0 0 0 0 0.6904 1.7332 -0.4358 C 0 0 0 0 0 0 1.9763 1.9966 -0.1844 N 0 0 0 0 0 0 2.8371 0.9768 -0.0380 C 0 0 0 0 0 0 2.4312 -0.3623 -0.1447 C 0 0 0 0 0 0 3.4670 -1.3131 0.0459 C 0 0 0 0 0 0 4.7281 -0.9610 0.2898 N 0 0 0 0 0 0 4.9627 0.3299 0.3591 C 0 0 0 0 0 0 4.1122 1.3151 0.2107 N 0 0 0 0 0 0 6.2512 0.6879 0.6166 N 0 0 0 0 0 0 3.3191 -2.6426 0.0064 N 0 0 0 0 0 0 -1.3143 0.2966 -0.8940 C 0 0 0 0 0 0 -2.2111 -0.2355 0.5927 S 0 0 0 0 0 0 -3.9422 -0.1122 0.2574 C 0 0 0 0 0 0 -4.8375 -0.0081 1.3398 C 0 0 0 0 0 0 -6.2231 0.0907 1.1061 C 0 0 0 0 0 0 -6.7167 0.0821 -0.2130 C 0 0 0 0 0 0 -5.8241 -0.0276 -1.2971 C 0 0 0 0 0 0 -4.4378 -0.1260 -1.0641 C 0 0 0 0 0 0 1.0653 -2.6082 -1.3685 H 0 0 0 0 0 0 0.6533 -2.6249 0.3630 H 0 0 0 0 0 0 -0.5227 -2.1487 -0.8230 H 0 0 0 0 0 0 0.0521 2.5992 -0.5327 H 0 0 0 0 0 0 6.9578 -0.0202 0.5078 H 0 0 0 0 0 0 6.4971 1.6523 0.4646 H 0 0 0 0 0 0 2.4130 -3.0461 0.1701 H 0 0 0 0 0 0 4.1090 -3.1809 0.3291 H 0 0 0 0 0 0 -1.4715 -0.3968 -1.7197 H 0 0 0 0 0 0 -1.7221 1.2553 -1.2177 H 0 0 0 0 0 0 -4.4595 -0.0017 2.3519 H 0 0 0 0 0 0 -6.9059 0.1725 1.9395 H 0 0 0 0 0 0 -7.7799 0.1571 -0.3926 H 0 0 0 0 0 0 -6.2036 -0.0388 -2.3086 H 0 0 0 0 0 0 -3.7722 -0.2186 -1.9075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03814999 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.926 > 6.11572e-05 > 1 $$$$ ZINC03814907 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.3206 1.8459 1.4272 C 0 0 0 0 0 0 -2.9786 1.4837 1.1978 C 0 0 0 0 0 0 -2.6695 0.2834 0.5256 C 0 0 0 0 0 0 -3.7184 -0.5539 0.0840 C 0 0 0 0 0 0 -5.0605 -0.1917 0.3132 C 0 0 0 0 0 0 -5.3624 1.0081 0.9847 C 0 0 0 0 0 0 -6.3355 -1.2194 -0.2294 Cl 0 0 0 0 0 0 -1.3793 -0.0341 0.3222 N 0 0 0 0 0 0 -0.8102 -1.1944 -0.3394 C 0 0 0 0 0 0 0.7138 -1.1656 -0.3404 C 0 0 0 0 0 0 1.4478 -2.3015 -0.7246 C 0 0 0 0 0 0 2.8560 -2.2392 -0.7033 C 0 0 0 0 0 0 3.4950 -1.0490 -0.3018 C 0 0 0 0 0 0 2.6593 0.0458 0.0686 C 0 0 0 0 0 0 1.3028 -0.0094 0.0478 N 0 0 0 0 0 0 3.3585 1.2113 0.4563 C 0 0 0 0 0 0 4.6988 1.2978 0.4659 N 0 0 0 0 0 0 5.3473 0.2038 0.0977 C 0 0 0 0 0 0 4.8408 -0.9579 -0.2774 N 0 0 0 0 0 0 6.6995 0.2780 0.1037 N 0 0 0 0 0 0 2.6900 2.3137 0.8210 N 0 0 0 0 0 0 -4.5498 2.7666 1.9432 H 0 0 0 0 0 0 -2.1897 2.1360 1.5442 H 0 0 0 0 0 0 -3.5122 -1.4782 -0.4329 H 0 0 0 0 0 0 -6.3925 1.2831 1.1592 H 0 0 0 0 0 0 -0.6333 0.5874 0.6233 H 0 0 0 0 0 0 -1.1485 -2.1012 0.1634 H 0 0 0 0 0 0 -1.1622 -1.2364 -1.3708 H 0 0 0 0 0 0 0.9419 -3.2061 -1.0275 H 0 0 0 0 0 0 3.4537 -3.0907 -0.9917 H 0 0 0 0 0 0 7.1094 1.0497 0.6031 H 0 0 0 0 0 0 7.2019 -0.5926 0.0595 H 0 0 0 0 0 0 1.7116 2.2950 0.5717 H 0 0 0 0 0 0 3.1717 3.1936 0.7445 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03814907 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -89.7348 > 0.000132165 > 1 $$$$ ZINC03814996 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.0484 1.1508 -0.7110 C 0 0 0 0 0 0 4.4336 1.3816 -0.8180 C 0 0 0 0 0 0 5.3432 0.5188 -0.1789 C 0 0 0 0 0 0 4.8672 -0.5753 0.5673 C 0 0 0 0 0 0 3.4821 -0.8076 0.6751 C 0 0 0 0 0 0 2.5656 0.0563 0.0352 C 0 0 0 0 0 0 1.2391 -0.1374 0.1186 N 0 0 0 0 0 0 0.5149 -1.1867 0.8186 C 0 0 0 0 0 0 -0.9975 -1.0739 0.6739 C 0 0 0 0 0 0 -1.8406 -2.0956 1.1537 C 0 0 0 0 0 0 -3.1793 -2.0427 1.0478 N 0 0 0 0 0 0 -3.7077 -0.9490 0.4503 C 0 0 0 0 0 0 -2.8359 0.0847 -0.0323 C 0 0 0 0 0 0 -1.4860 0.0314 0.0764 N 0 0 0 0 0 0 -3.5079 1.1698 -0.6300 C 0 0 0 0 0 0 -4.8304 1.2728 -0.7515 N 0 0 0 0 0 0 -5.5102 0.2385 -0.2613 C 0 0 0 0 0 0 -5.0415 -0.8560 0.3269 N 0 0 0 0 0 0 -6.8297 0.3104 -0.3695 N 0 0 0 0 0 0 -2.8116 2.2058 -1.1204 N 0 0 0 0 0 0 7.0391 0.8016 -0.3097 Cl 0 0 0 0 0 0 2.3636 1.8219 -1.2083 H 0 0 0 0 0 0 4.7998 2.2207 -1.3907 H 0 0 0 0 0 0 5.5665 -1.2364 1.0570 H 0 0 0 0 0 0 3.1409 -1.6529 1.2528 H 0 0 0 0 0 0 0.6085 0.5083 -0.3438 H 0 0 0 0 0 0 0.8320 -2.1585 0.4376 H 0 0 0 0 0 0 0.7665 -1.1539 1.8796 H 0 0 0 0 0 0 -1.4362 -2.9758 1.6313 H 0 0 0 0 0 0 -7.4097 -0.4447 -0.0415 H 0 0 0 0 0 0 -7.2653 1.0950 -0.8259 H 0 0 0 0 0 0 -3.2941 3.0599 -1.3484 H 0 0 0 0 0 0 -1.8317 2.2595 -0.8865 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03814996 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -63.3182 > 9.52241e-05 > 1 $$$$ ZINC03814840 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.3671 -2.8154 -0.6473 C 0 0 0 0 0 0 -2.3808 -1.3559 -0.7368 N 0 0 0 0 0 0 -1.6408 -0.8301 -1.8884 C 0 0 0 0 0 0 -0.2340 -0.3099 -1.6047 C 0 0 0 0 0 0 0.4463 0.4072 -2.6093 C 0 0 0 0 0 0 1.7473 0.8952 -2.3785 C 0 0 0 0 0 0 2.3965 0.6813 -1.1466 C 0 0 0 0 0 0 1.7096 -0.0362 -0.1380 C 0 0 0 0 0 0 0.4075 -0.5356 -0.3666 C 0 0 0 0 0 0 2.4045 -0.2114 1.0734 C 0 0 0 0 0 0 3.6413 0.2666 1.2592 N 0 0 0 0 0 0 4.1772 0.9099 0.2357 C 0 0 0 0 0 0 3.6390 1.1573 -0.9424 N 0 0 0 0 0 0 5.4338 1.3908 0.4232 N 0 0 0 0 0 0 1.8788 -0.8557 2.1236 N 0 0 0 0 0 0 -3.0048 -0.5697 0.1837 C 0 0 0 0 0 0 -2.7899 0.8305 0.2225 C 0 0 0 0 0 0 -3.4334 1.6389 1.1795 C 0 0 0 0 0 0 -4.3097 1.0631 2.1162 C 0 0 0 0 0 0 -4.5391 -0.3239 2.0912 C 0 0 0 0 0 0 -3.8929 -1.1310 1.1346 C 0 0 0 0 0 0 -2.1548 -3.1400 0.3721 H 0 0 0 0 0 0 -3.3323 -3.2255 -0.9470 H 0 0 0 0 0 0 -1.6005 -3.2588 -1.2844 H 0 0 0 0 0 0 -1.5668 -1.5907 -2.6671 H 0 0 0 0 0 0 -2.2239 -0.0250 -2.3383 H 0 0 0 0 0 0 -0.0291 0.5838 -3.5631 H 0 0 0 0 0 0 2.2706 1.4421 -3.1470 H 0 0 0 0 0 0 -0.1028 -1.0909 0.4047 H 0 0 0 0 0 0 5.7812 1.4134 1.3671 H 0 0 0 0 0 0 5.7720 2.0655 -0.2419 H 0 0 0 0 0 0 0.8890 -1.0337 2.1662 H 0 0 0 0 0 0 2.3759 -0.8090 2.9990 H 0 0 0 0 0 0 -2.1177 1.3116 -0.4710 H 0 0 0 0 0 0 -3.2505 2.7034 1.1936 H 0 0 0 0 0 0 -4.8045 1.6832 2.8501 H 0 0 0 0 0 0 -5.2142 -0.7721 2.8054 H 0 0 0 0 0 0 -4.1042 -2.1889 1.1434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 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 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03814840 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -118.714 > 0.000171152 > 1 $$$$ ZINC03814959 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.5220 -2.9247 1.2112 C 0 0 0 0 0 0 -1.4908 -1.4630 1.1675 N 0 0 0 0 0 0 -2.7756 -0.8248 1.4816 C 0 0 0 0 0 0 -3.3117 0.1141 0.4106 C 0 0 0 0 0 0 -3.1955 -0.2124 -0.9580 C 0 0 0 0 0 0 -3.6938 0.6632 -1.9421 C 0 0 0 0 0 0 -4.3161 1.8678 -1.5623 C 0 0 0 0 0 0 -4.4415 2.1948 -0.1984 C 0 0 0 0 0 0 -3.9426 1.3190 0.7857 C 0 0 0 0 0 0 -0.3746 -0.7633 0.8308 C 0 0 0 0 0 0 0.7173 -1.3791 0.1897 C 0 0 0 0 0 0 1.8481 -0.6097 -0.1401 C 0 0 0 0 0 0 2.9748 -1.1434 -0.7817 C 0 0 0 0 0 0 4.0415 -0.3966 -1.0621 N 0 0 0 0 0 0 3.9600 0.8721 -0.7106 C 0 0 0 0 0 0 2.9639 1.4881 -0.1112 N 0 0 0 0 0 0 1.8842 0.7447 0.1808 C 0 0 0 0 0 0 0.8502 1.3445 0.7937 N 0 0 0 0 0 0 -0.2397 0.6183 1.0951 C 0 0 0 0 0 0 5.0446 1.6411 -1.0051 N 0 0 0 0 0 0 3.0765 -2.4263 -1.1548 N 0 0 0 0 0 0 -1.6474 -3.3340 0.2080 H 0 0 0 0 0 0 -0.6008 -3.3253 1.6365 H 0 0 0 0 0 0 -2.3382 -3.3015 1.8291 H 0 0 0 0 0 0 -2.6757 -0.2832 2.4234 H 0 0 0 0 0 0 -3.5500 -1.5729 1.6565 H 0 0 0 0 0 0 -2.7150 -1.1343 -1.2518 H 0 0 0 0 0 0 -3.5966 0.4112 -2.9881 H 0 0 0 0 0 0 -4.6969 2.5407 -2.3169 H 0 0 0 0 0 0 -4.9197 3.1188 0.0928 H 0 0 0 0 0 0 -4.0435 1.5790 1.8294 H 0 0 0 0 0 0 0.6934 -2.4281 -0.0559 H 0 0 0 0 0 0 -1.0230 1.1748 1.5860 H 0 0 0 0 0 0 5.0982 2.5466 -0.5679 H 0 0 0 0 0 0 5.8965 1.1658 -1.2520 H 0 0 0 0 0 0 3.8777 -2.6632 -1.7214 H 0 0 0 0 0 0 2.2601 -2.9988 -1.2861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03814959 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -164.686 > 4.61202e-05 > 1 $$$$ ZINC03815005 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.0840 1.9417 -0.7690 C 0 0 0 0 0 0 1.6464 0.7079 -0.0609 C 0 0 0 0 0 0 0.7646 -0.1957 0.5829 C 0 0 0 0 0 0 1.3187 -1.3187 1.2111 C 0 0 0 0 0 0 2.6289 -1.5775 1.2566 N 0 0 0 0 0 0 3.4847 -0.7325 0.6599 C 0 0 0 0 0 0 3.0471 0.4163 -0.0171 C 0 0 0 0 0 0 4.0828 1.1909 -0.6010 C 0 0 0 0 0 0 5.3691 0.8595 -0.5025 N 0 0 0 0 0 0 5.6318 -0.2361 0.1734 C 0 0 0 0 0 0 4.7850 -1.0538 0.7480 N 0 0 0 0 0 0 6.9481 -0.5697 0.2792 N 0 0 0 0 0 0 3.9099 2.3154 -1.3062 N 0 0 0 0 0 0 -0.7489 -0.0209 0.6337 C 0 0 0 0 0 0 -1.4762 -0.4600 -0.9721 S 0 0 0 0 0 0 -3.2361 -0.4779 -0.7981 C 0 0 0 0 0 0 -4.0058 -1.1439 -1.7722 C 0 0 0 0 0 0 -5.4103 -1.1762 -1.6656 C 0 0 0 0 0 0 -6.0479 -0.5384 -0.5835 C 0 0 0 0 0 0 -5.2809 0.1320 0.3888 C 0 0 0 0 0 0 -3.8768 0.1643 0.2832 C 0 0 0 0 0 0 -6.0614 0.9168 1.7113 Cl 0 0 0 0 0 0 1.3137 1.9023 -1.8337 H 0 0 0 0 0 0 0.0041 2.0434 -0.7025 H 0 0 0 0 0 0 1.5030 2.8526 -0.3403 H 0 0 0 0 0 0 0.6880 -2.0419 1.7070 H 0 0 0 0 0 0 7.6000 -0.0930 -0.3209 H 0 0 0 0 0 0 7.1649 -1.4971 0.6055 H 0 0 0 0 0 0 4.7208 2.6895 -1.7755 H 0 0 0 0 0 0 3.0129 2.5491 -1.6947 H 0 0 0 0 0 0 -1.1737 -0.6748 1.3966 H 0 0 0 0 0 0 -1.0119 0.9965 0.9222 H 0 0 0 0 0 0 -3.5166 -1.6331 -2.6026 H 0 0 0 0 0 0 -5.9972 -1.6896 -2.4134 H 0 0 0 0 0 0 -7.1248 -0.5607 -0.4983 H 0 0 0 0 0 0 -3.3126 0.6903 1.0362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC03815005 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -142.295 > 7.48678e-05 > 1 $$$$ ZINC03815001 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.8334 -0.0841 -0.3989 C 0 0 0 0 0 0 6.3413 0.0085 -0.1547 C 0 0 0 0 0 0 5.8358 -0.0321 1.1609 C 0 0 0 0 0 0 4.4482 0.0514 1.3869 C 0 0 0 0 0 0 3.5594 0.1709 0.3014 C 0 0 0 0 0 0 4.0635 0.2148 -1.0157 C 0 0 0 0 0 0 5.4516 0.1317 -1.2418 C 0 0 0 0 0 0 1.8250 0.2736 0.6272 S 0 0 0 0 0 0 0.9444 -0.2465 -0.8733 C 0 0 0 0 0 0 -0.5417 -0.4100 -0.5743 C 0 0 0 0 0 0 -1.0486 -1.7101 -0.4505 C 0 0 0 0 0 0 -2.3335 -1.9902 -0.2123 N 0 0 0 0 0 0 -3.2057 -0.9815 -0.0571 C 0 0 0 0 0 0 -2.8128 0.3631 -0.1413 C 0 0 0 0 0 0 -1.4419 0.6725 -0.4133 C 0 0 0 0 0 0 -0.9297 2.1090 -0.5329 C 0 0 0 0 0 0 -3.8596 1.3004 0.0559 C 0 0 0 0 0 0 -5.1187 0.9320 0.2856 N 0 0 0 0 0 0 -5.3405 -0.3621 0.3343 C 0 0 0 0 0 0 -4.4790 -1.3363 0.1774 N 0 0 0 0 0 0 -6.6271 -0.7369 0.5772 N 0 0 0 0 0 0 -3.7250 2.6318 0.0372 N 0 0 0 0 0 0 8.1322 -1.1265 -0.5120 H 0 0 0 0 0 0 8.1152 0.4546 -1.3041 H 0 0 0 0 0 0 8.3918 0.3449 0.4337 H 0 0 0 0 0 0 6.5072 -0.1276 2.0020 H 0 0 0 0 0 0 4.0638 0.0208 2.3960 H 0 0 0 0 0 0 3.4029 0.3187 -1.8614 H 0 0 0 0 0 0 5.8297 0.1650 -2.2534 H 0 0 0 0 0 0 1.3646 -1.1962 -1.2075 H 0 0 0 0 0 0 1.1002 0.4600 -1.6880 H 0 0 0 0 0 0 -0.4007 -2.5680 -0.5554 H 0 0 0 0 0 0 -1.4618 2.6406 -1.3223 H 0 0 0 0 0 0 -1.0613 2.6359 0.4120 H 0 0 0 0 0 0 0.1272 2.1892 -0.7731 H 0 0 0 0 0 0 -7.3400 -0.0345 0.4735 H 0 0 0 0 0 0 -6.8619 -1.7014 0.4091 H 0 0 0 0 0 0 -2.8241 3.0416 0.2134 H 0 0 0 0 0 0 -4.5224 3.1572 0.3626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 22 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 22 39 1 0 0 0 M END > ZINC03815001 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -143.118 > 8.29568e-05 > 1 $$$$ ZINC03815000 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -6.9463 -0.0929 -1.8427 C 0 0 0 0 0 0 -5.9370 -0.0098 -0.7160 C 0 0 0 0 0 0 -6.3693 -0.0356 0.6259 C 0 0 0 0 0 0 -5.4296 0.0475 1.6717 C 0 0 0 0 0 0 -4.0553 0.1548 1.3815 C 0 0 0 0 0 0 -3.6190 0.1776 0.0399 C 0 0 0 0 0 0 -4.5608 0.1006 -1.0047 C 0 0 0 0 0 0 -1.9043 0.3145 -0.3665 S 0 0 0 0 0 0 -0.9484 -0.3052 1.0476 C 0 0 0 0 0 0 0.5197 -0.4462 0.6615 C 0 0 0 0 0 0 1.0157 -1.7340 0.4205 C 0 0 0 0 0 0 2.2857 -1.9957 0.0964 N 0 0 0 0 0 0 3.1527 -0.9783 -0.0280 C 0 0 0 0 0 0 2.7681 0.3570 0.1683 C 0 0 0 0 0 0 1.4136 0.6456 0.5303 C 0 0 0 0 0 0 0.9119 2.0699 0.7748 C 0 0 0 0 0 0 3.8058 1.3067 -0.0178 C 0 0 0 0 0 0 5.0501 0.9560 -0.3386 N 0 0 0 0 0 0 5.2684 -0.3324 -0.4753 C 0 0 0 0 0 0 4.4108 -1.3150 -0.3534 N 0 0 0 0 0 0 6.5429 -0.6899 -0.7964 N 0 0 0 0 0 0 3.6749 2.6339 0.0961 N 0 0 0 0 0 0 -7.2800 0.9063 -2.1235 H 0 0 0 0 0 0 -6.5109 -0.5692 -2.7218 H 0 0 0 0 0 0 -7.8182 -0.6753 -1.5433 H 0 0 0 0 0 0 -7.4219 -0.1158 0.8583 H 0 0 0 0 0 0 -5.7645 0.0318 2.6987 H 0 0 0 0 0 0 -3.3530 0.2271 2.1965 H 0 0 0 0 0 0 -4.2200 0.1246 -2.0298 H 0 0 0 0 0 0 -1.3529 -1.2759 1.3378 H 0 0 0 0 0 0 -1.0602 0.3439 1.9156 H 0 0 0 0 0 0 0.3714 -2.5975 0.4976 H 0 0 0 0 0 0 0.9989 2.6615 -0.1364 H 0 0 0 0 0 0 -0.1319 2.1325 1.0709 H 0 0 0 0 0 0 1.4833 2.5451 1.5726 H 0 0 0 0 0 0 7.1660 0.0362 -1.1073 H 0 0 0 0 0 0 6.6915 -1.6349 -1.1101 H 0 0 0 0 0 0 4.4590 3.1937 -0.2029 H 0 0 0 0 0 0 2.7680 3.0646 0.0470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 22 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 22 39 1 0 0 0 M END > ZINC03815000 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.929 > 0.000120063 > 1 $$$$ ZINC03814859 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.9729 -3.8301 -0.3647 C 0 0 0 0 0 0 -1.5417 -2.4397 -0.4968 N 0 0 0 0 0 0 -0.3184 -2.2560 -1.2895 C 0 0 0 0 0 0 0.7919 -1.4800 -0.5903 C 0 0 0 0 0 0 1.1346 -1.7583 0.7468 C 0 0 0 0 0 0 2.1491 -0.9979 1.3616 C 0 0 0 0 0 0 2.7955 0.0168 0.6281 C 0 0 0 0 0 0 2.3750 0.2137 -0.7209 C 0 0 0 0 0 0 1.3926 -0.5135 -1.3124 N 0 0 0 0 0 0 3.0607 1.2432 -1.4041 C 0 0 0 0 0 0 4.0167 1.9959 -0.8352 N 0 0 0 0 0 0 4.3020 1.7050 0.4245 C 0 0 0 0 0 0 3.7665 0.7683 1.1878 N 0 0 0 0 0 0 5.2651 2.4562 1.0096 N 0 0 0 0 0 0 2.7622 1.5242 -2.6795 N 0 0 0 0 0 0 -2.2074 -1.4115 0.0922 C 0 0 0 0 0 0 -2.0695 -0.0835 -0.3809 C 0 0 0 0 0 0 -2.7581 0.9790 0.2354 C 0 0 0 0 0 0 -3.5991 0.7307 1.3339 C 0 0 0 0 0 0 -3.7502 -0.5816 1.8147 C 0 0 0 0 0 0 -3.0607 -1.6437 1.1982 C 0 0 0 0 0 0 -4.4428 2.0308 2.0894 Cl 0 0 0 0 0 0 -1.5959 -4.2612 0.5635 H 0 0 0 0 0 0 -3.0616 -3.9026 -0.3599 H 0 0 0 0 0 0 -1.6213 -4.4478 -1.1921 H 0 0 0 0 0 0 0.1047 -3.2185 -1.5784 H 0 0 0 0 0 0 -0.5773 -1.7561 -2.2241 H 0 0 0 0 0 0 0.6058 -2.5297 1.2867 H 0 0 0 0 0 0 2.4314 -1.1764 2.3879 H 0 0 0 0 0 0 5.8479 3.0039 0.3987 H 0 0 0 0 0 0 5.6553 2.1059 1.8682 H 0 0 0 0 0 0 1.9158 1.0846 -3.0138 H 0 0 0 0 0 0 2.9937 2.4362 -3.0347 H 0 0 0 0 0 0 -1.4369 0.1451 -1.2253 H 0 0 0 0 0 0 -2.6406 1.9861 -0.1359 H 0 0 0 0 0 0 -4.3942 -0.7728 2.6600 H 0 0 0 0 0 0 -3.1906 -2.6360 1.6017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 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 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03814859 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -83.9269 > 9.55381e-05 > 1 $$$$ ZINC03814906 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.1377 -3.2063 -0.3220 C 0 0 0 0 0 0 2.2489 -2.0904 -0.0169 N 0 0 0 0 0 0 0.9940 -2.4598 0.6424 C 0 0 0 0 0 0 -0.2205 -1.6596 0.1887 C 0 0 0 0 0 0 -0.5117 -1.5141 -1.1811 C 0 0 0 0 0 0 -1.6219 -0.7346 -1.5614 C 0 0 0 0 0 0 -2.4113 -0.1225 -0.5674 C 0 0 0 0 0 0 -2.0308 -0.3377 0.7908 C 0 0 0 0 0 0 -0.9573 -1.0833 1.1587 N 0 0 0 0 0 0 -2.8602 0.3008 1.7399 C 0 0 0 0 0 0 -3.9107 1.0676 1.4042 N 0 0 0 0 0 0 -4.1447 1.1826 0.1061 C 0 0 0 0 0 0 -3.4766 0.6381 -0.8958 N 0 0 0 0 0 0 -5.2020 1.9522 -0.2461 N 0 0 0 0 0 0 -2.6111 0.1729 3.0500 N 0 0 0 0 0 0 2.6080 -0.7980 -0.2222 C 0 0 0 0 0 0 2.4864 0.1239 0.8434 C 0 0 0 0 0 0 2.8495 1.4739 0.6781 C 0 0 0 0 0 0 3.3384 1.9234 -0.5613 C 0 0 0 0 0 0 3.4538 1.0205 -1.6342 C 0 0 0 0 0 0 3.0891 -0.3316 -1.4770 C 0 0 0 0 0 0 3.1961 -1.3622 -2.8642 Cl 0 0 0 0 0 0 3.1890 -3.9035 0.5152 H 0 0 0 0 0 0 2.7829 -3.7508 -1.1981 H 0 0 0 0 0 0 4.1529 -2.8617 -0.5248 H 0 0 0 0 0 0 0.7752 -3.5128 0.4613 H 0 0 0 0 0 0 1.1152 -2.3566 1.7216 H 0 0 0 0 0 0 0.1285 -1.9779 -1.9181 H 0 0 0 0 0 0 -1.8687 -0.5929 -2.6025 H 0 0 0 0 0 0 -5.8625 2.1731 0.4804 H 0 0 0 0 0 0 -5.5349 1.8573 -1.1907 H 0 0 0 0 0 0 -1.7103 -0.2354 3.2587 H 0 0 0 0 0 0 -2.9666 0.8774 3.6734 H 0 0 0 0 0 0 2.1154 -0.2005 1.8042 H 0 0 0 0 0 0 2.7509 2.1631 1.5044 H 0 0 0 0 0 0 3.6157 2.9596 -0.6923 H 0 0 0 0 0 0 3.8134 1.3667 -2.5917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 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 37 1 0 0 0 21 22 1 0 0 0 M END > ZINC03814906 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -67.0599 > 0.000190085 > 1 $$$$ ZINC03814982 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.7350 1.2417 0.2858 C 0 0 0 0 0 0 7.0886 -0.0163 0.1613 O 0 0 0 0 0 0 5.7256 -0.0297 -0.0383 C 0 0 0 0 0 0 5.1125 -1.2918 -0.1651 C 0 0 0 0 0 0 3.7242 -1.4036 -0.3710 C 0 0 0 0 0 0 2.9266 -0.2449 -0.4535 C 0 0 0 0 0 0 3.5292 1.0229 -0.3271 C 0 0 0 0 0 0 4.9185 1.1324 -0.1213 C 0 0 0 0 0 0 1.4304 -0.3626 -0.6687 C 0 0 0 0 0 0 0.6671 -0.4634 0.6599 C 0 0 0 0 0 0 -0.8315 -0.5815 0.4550 C 0 0 0 0 0 0 -1.6425 0.5581 0.3491 C 0 0 0 0 0 0 -3.0261 0.3809 0.1555 C 0 0 0 0 0 0 -3.9277 1.4511 0.0367 C 0 0 0 0 0 0 -5.2343 1.2535 -0.1314 N 0 0 0 0 0 0 -5.6198 -0.0065 -0.1889 C 0 0 0 0 0 0 -4.8808 -1.0905 -0.0917 N 0 0 0 0 0 0 -3.5618 -0.9053 0.0828 C 0 0 0 0 0 0 -2.7756 -1.9939 0.1868 N 0 0 0 0 0 0 -1.4542 -1.8362 0.3673 C 0 0 0 0 0 0 -6.9538 -0.2111 -0.3716 N 0 0 0 0 0 0 -3.5582 2.7384 0.0852 N 0 0 0 0 0 0 7.3613 1.7984 1.1461 H 0 0 0 0 0 0 8.8032 1.0838 0.4346 H 0 0 0 0 0 0 7.6134 1.8432 -0.6160 H 0 0 0 0 0 0 5.7182 -2.1840 -0.1032 H 0 0 0 0 0 0 3.2779 -2.3830 -0.4642 H 0 0 0 0 0 0 2.9291 1.9191 -0.3867 H 0 0 0 0 0 0 5.3413 2.1207 -0.0300 H 0 0 0 0 0 0 1.0836 0.4999 -1.2395 H 0 0 0 0 0 0 1.2283 -1.2382 -1.2873 H 0 0 0 0 0 0 1.0206 -1.3263 1.2267 H 0 0 0 0 0 0 0.8763 0.4110 1.2779 H 0 0 0 0 0 0 -1.2095 1.5444 0.4177 H 0 0 0 0 0 0 -0.8768 -2.7462 0.4424 H 0 0 0 0 0 0 -7.3017 -1.1413 -0.2059 H 0 0 0 0 0 0 -7.5662 0.5734 -0.2227 H 0 0 0 0 0 0 -4.2661 3.4279 -0.1206 H 0 0 0 0 0 0 -2.6020 3.0282 -0.0264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03814982 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -159.009 > 5.62434e-05 > 1 $$$$ ZINC03814890 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.7433 -1.4975 1.0510 C 0 0 0 0 0 0 4.1146 -1.7559 0.8631 C 0 0 0 0 0 0 4.9198 -0.8412 0.1579 C 0 0 0 0 0 0 4.3475 0.3403 -0.3623 C 0 0 0 0 0 0 2.9749 0.5962 -0.1728 C 0 0 0 0 0 0 2.1651 -0.3207 0.5343 C 0 0 0 0 0 0 0.8513 -0.1038 0.7310 N 0 0 0 0 0 0 0.0759 1.0463 0.2904 C 0 0 0 0 0 0 -1.4196 0.8917 0.6200 C 0 0 1 0 0 0 -2.1804 2.1978 0.3357 C 0 0 0 0 0 0 -3.6541 2.1064 0.7578 C 0 0 0 0 0 0 -4.3285 0.8475 0.2487 C 0 0 0 0 0 0 -3.5839 -0.2747 -0.1683 C 0 0 0 0 0 0 -4.3433 -1.3676 -0.6133 C 0 0 0 0 0 0 -5.6798 -1.3531 -0.6327 N 0 0 0 0 0 0 -6.2541 -0.2389 -0.2136 C 0 0 0 0 0 0 -5.6724 0.8583 0.2301 N 0 0 0 0 0 0 -7.6101 -0.2186 -0.2323 N 0 0 0 0 0 0 -3.7708 -2.4908 -1.0474 N 0 0 0 0 0 0 -2.0581 -0.2901 -0.1451 C 0 0 0 0 0 0 5.3047 1.4863 -1.2328 Cl 0 0 0 0 0 0 6.5984 -1.1892 -0.0546 Cl 0 0 0 0 0 0 2.1440 -2.2132 1.5950 H 0 0 0 0 0 0 4.5531 -2.6590 1.2606 H 0 0 0 0 0 0 2.5602 1.5061 -0.5785 H 0 0 0 0 0 0 0.3476 -0.7874 1.2799 H 0 0 0 0 0 0 0.4729 1.9367 0.7812 H 0 0 0 0 0 0 0.2086 1.1901 -0.7833 H 0 0 0 0 0 0 -1.5166 0.6992 1.6903 H 0 0 0 0 0 0 -1.7086 3.0392 0.8434 H 0 0 0 0 0 0 -2.1306 2.4114 -0.7328 H 0 0 0 0 0 0 -3.7306 2.1083 1.8453 H 0 0 0 0 0 0 -4.2003 2.9813 0.4031 H 0 0 0 0 0 0 -8.0632 -1.1131 -0.3066 H 0 0 0 0 0 0 -8.0471 0.4999 0.3183 H 0 0 0 0 0 0 -2.8089 -2.4634 -1.3395 H 0 0 0 0 0 0 -4.3726 -3.1373 -1.5323 H 0 0 0 0 0 0 -1.7217 -0.2778 -1.1827 H 0 0 0 0 0 0 -1.7142 -1.2333 0.2812 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 22 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03814890 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_8_20_10_29 > -138.777 > 0.000146806 > 1 $$$$ ZINC03814878 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.1585 -0.5627 -1.5390 C 0 0 0 0 0 0 3.8537 -1.2737 -0.3646 C 0 0 0 0 0 0 3.0736 -0.6875 0.6523 C 0 0 0 0 0 0 2.5781 0.6388 0.4917 C 0 0 0 0 0 0 2.9015 1.3476 -0.6927 C 0 0 0 0 0 0 3.6834 0.7503 -1.6990 C 0 0 0 0 0 0 2.3243 2.9616 -0.9400 Cl 0 0 0 0 0 0 1.8064 1.2853 1.3989 N 0 0 0 0 0 0 0.7569 0.7617 2.2641 C 0 0 0 0 0 0 -0.3210 -0.0282 1.4923 C 0 0 1 0 0 0 -1.3398 -0.6498 2.4611 C 0 0 0 0 0 0 -2.3591 -1.5346 1.7294 C 0 0 0 0 0 0 -2.9622 -0.8492 0.5186 C 0 0 0 0 0 0 -2.3377 0.2561 -0.0945 C 0 0 0 0 0 0 -3.0059 0.7820 -1.2104 C 0 0 0 0 0 0 -4.1545 0.2712 -1.6658 N 0 0 0 0 0 0 -4.6340 -0.7636 -0.9976 C 0 0 0 0 0 0 -4.1155 -1.3624 0.0566 N 0 0 0 0 0 0 -5.7991 -1.2856 -1.4555 N 0 0 0 0 0 0 -2.5309 1.8298 -1.8849 N 0 0 0 0 0 0 -1.0298 0.8417 0.4295 C 0 0 0 0 0 0 2.7986 -1.6352 2.0737 Cl 0 0 0 0 0 0 4.7584 -1.0218 -2.3117 H 0 0 0 0 0 0 4.2266 -2.2792 -0.2343 H 0 0 0 0 0 0 3.9145 1.3038 -2.5974 H 0 0 0 0 0 0 1.7013 2.2681 1.1789 H 0 0 0 0 0 0 0.2893 1.6058 2.7732 H 0 0 0 0 0 0 1.1944 0.1565 3.0575 H 0 0 0 0 0 0 0.1608 -0.8599 0.9759 H 0 0 0 0 0 0 -1.8707 0.1498 2.9791 H 0 0 0 0 0 0 -0.8332 -1.2362 3.2280 H 0 0 0 0 0 0 -3.1542 -1.8342 2.4130 H 0 0 0 0 0 0 -1.8771 -2.4506 1.3872 H 0 0 0 0 0 0 -6.0589 -1.0265 -2.3915 H 0 0 0 0 0 0 -6.0232 -2.2101 -1.1306 H 0 0 0 0 0 0 -3.1400 2.2616 -2.5610 H 0 0 0 0 0 0 -1.8048 2.3993 -1.4850 H 0 0 0 0 0 0 -1.2626 1.8196 0.8524 H 0 0 0 0 0 0 -0.3532 1.0172 -0.4080 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 22 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03814878 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_9_21_11_29 > -126.066 > 0.000102563 > 1 $$$$ ZINC03814880 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.6848 -3.3793 1.2146 C 0 0 0 0 0 0 -1.5497 -2.3997 0.1373 N 0 0 0 0 0 0 -0.3837 -2.6239 -0.7231 C 0 0 0 0 0 0 0.9015 -1.9759 -0.1632 C 0 0 1 0 0 0 2.1321 -2.4197 -0.9736 C 0 0 0 0 0 0 3.4395 -1.8802 -0.3764 C 0 0 0 0 0 0 3.3775 -0.3915 -0.0987 C 0 0 0 0 0 0 2.1479 0.2835 0.0352 C 0 0 0 0 0 0 2.2415 1.6591 0.2941 C 0 0 0 0 0 0 3.4154 2.2891 0.4091 N 0 0 0 0 0 0 4.4932 1.5388 0.2595 C 0 0 0 0 0 0 4.5563 0.2433 0.0208 N 0 0 0 0 0 0 5.6865 2.1732 0.3755 N 0 0 0 0 0 0 1.1571 2.4219 0.4387 N 0 0 0 0 0 0 0.8084 -0.4337 -0.1043 C 0 0 0 0 0 0 -2.3653 -1.3160 0.0495 C 0 0 0 0 0 0 -2.5735 -0.6472 -1.1814 C 0 0 0 0 0 0 -3.4068 0.4857 -1.2566 C 0 0 0 0 0 0 -4.0472 0.9686 -0.1024 C 0 0 0 0 0 0 -3.8554 0.3149 1.1268 C 0 0 0 0 0 0 -3.0230 -0.8186 1.2009 C 0 0 0 0 0 0 -5.0634 2.3583 -0.1944 Cl 0 0 0 0 0 0 -1.2061 -3.0145 2.1242 H 0 0 0 0 0 0 -2.7358 -3.5734 1.4337 H 0 0 0 0 0 0 -1.2300 -4.3370 0.9594 H 0 0 0 0 0 0 -0.5560 -2.2784 -1.7404 H 0 0 0 0 0 0 -0.2261 -3.6983 -0.8277 H 0 0 0 0 0 0 1.0488 -2.3402 0.8551 H 0 0 0 0 0 0 2.1828 -3.5068 -1.0344 H 0 0 0 0 0 0 2.0332 -2.0545 -1.9966 H 0 0 0 0 0 0 3.6566 -2.3860 0.5646 H 0 0 0 0 0 0 4.2731 -2.0915 -1.0471 H 0 0 0 0 0 0 6.4846 1.5822 0.5304 H 0 0 0 0 0 0 5.6622 3.0771 0.8150 H 0 0 0 0 0 0 0.2427 2.0674 0.2149 H 0 0 0 0 0 0 1.2767 3.4207 0.4893 H 0 0 0 0 0 0 0.3427 -0.0609 -1.0171 H 0 0 0 0 0 0 0.1577 -0.1406 0.7206 H 0 0 0 0 0 0 -2.1166 -0.9932 -2.0940 H 0 0 0 0 0 0 -3.5586 0.9829 -2.2030 H 0 0 0 0 0 0 -4.3449 0.6853 2.0152 H 0 0 0 0 0 0 -2.8865 -1.2867 2.1636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 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 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC03814880 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_3_15_5_28 > -143.34 > 8.56509e-05 > 1 $$$$ ZINC03814877 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -5.3991 0.5955 -0.3187 C 0 0 0 0 0 0 -4.6052 1.6637 0.1412 C 0 0 0 0 0 0 -3.2399 1.4616 0.4219 C 0 0 0 0 0 0 -2.6576 0.1839 0.2436 C 0 0 0 0 0 0 -3.4607 -0.8834 -0.2185 C 0 0 0 0 0 0 -4.8259 -0.6773 -0.4981 C 0 0 0 0 0 0 -5.7977 -1.9860 -1.0612 Cl 0 0 0 0 0 0 -1.3482 0.0141 0.5190 N 0 0 0 0 0 0 -0.5586 -1.2010 0.3950 C 0 0 0 0 0 0 0.9252 -0.9559 0.7226 C 0 0 1 0 0 0 1.7001 -2.2836 0.7689 C 0 0 0 0 0 0 3.1609 -2.0802 1.1953 C 0 0 0 0 0 0 3.8441 -0.9734 0.4165 C 0 0 0 0 0 0 3.1063 0.0160 -0.2648 C 0 0 0 0 0 0 3.8727 0.9780 -0.9402 C 0 0 0 0 0 0 5.2095 0.9639 -0.9352 N 0 0 0 0 0 0 5.7767 -0.0189 -0.2575 C 0 0 0 0 0 0 5.1881 -0.9834 0.4224 N 0 0 0 0 0 0 7.1329 -0.0376 -0.2493 N 0 0 0 0 0 0 3.3072 1.9672 -1.6330 N 0 0 0 0 0 0 1.5802 0.0286 -0.2737 C 0 0 0 0 0 0 -2.2882 2.7925 0.9830 Cl 0 0 0 0 0 0 -6.4464 0.7505 -0.5340 H 0 0 0 0 0 0 -5.0417 2.6416 0.2797 H 0 0 0 0 0 0 -3.0447 -1.8685 -0.3629 H 0 0 0 0 0 0 -0.8731 0.8356 0.8753 H 0 0 0 0 0 0 -0.6578 -1.6010 -0.6156 H 0 0 0 0 0 0 -0.9691 -1.9496 1.0747 H 0 0 0 0 0 0 0.9878 -0.5211 1.7222 H 0 0 0 0 0 0 1.2186 -2.9890 1.4464 H 0 0 0 0 0 0 1.6807 -2.7402 -0.2216 H 0 0 0 0 0 0 3.2077 -1.8209 2.2531 H 0 0 0 0 0 0 3.7193 -3.0092 1.0743 H 0 0 0 0 0 0 7.5594 -0.6024 0.4645 H 0 0 0 0 0 0 7.5853 0.8178 -0.5220 H 0 0 0 0 0 0 2.3343 1.9122 -1.8817 H 0 0 0 0 0 0 3.9070 2.5118 -2.2318 H 0 0 0 0 0 0 1.2644 -0.2156 -1.2888 H 0 0 0 0 0 0 1.2275 1.0415 -0.0748 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 22 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03814877 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_9_21_11_29 > -135.492 > 7.47441e-05 > 1 $$$$ ZINC03814929 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.1909 2.4413 -1.8985 C 0 0 0 0 0 0 3.4153 1.4484 -1.2445 O 0 0 0 0 0 0 4.0695 0.5290 -0.4462 C 0 0 0 0 0 0 5.4735 0.5074 -0.2515 C 0 0 0 0 0 0 6.0648 -0.4631 0.5802 C 0 0 0 0 0 0 5.2630 -1.4214 1.2263 C 0 0 0 0 0 0 3.8684 -1.4103 1.0407 C 0 0 0 0 0 0 3.2726 -0.4394 0.2070 C 0 0 0 0 0 0 1.9447 -0.3986 0.0077 N 0 0 0 0 0 0 0.9046 -1.1937 0.6379 C 0 0 0 0 0 0 -0.4728 -0.8573 0.0979 C 0 0 0 0 0 0 -0.7015 -0.8171 -1.2906 C 0 0 0 0 0 0 -1.9853 -0.4687 -1.7564 C 0 0 0 0 0 0 -3.0014 -0.1653 -0.8278 C 0 0 0 0 0 0 -2.6603 -0.2337 0.5557 C 0 0 0 0 0 0 -1.4223 -0.5630 1.0053 N 0 0 0 0 0 0 -3.7186 0.0831 1.4369 C 0 0 0 0 0 0 -4.9448 0.4386 1.0184 N 0 0 0 0 0 0 -5.1214 0.4516 -0.2937 C 0 0 0 0 0 0 -4.2386 0.1817 -1.2397 N 0 0 0 0 0 0 -6.3563 0.7986 -0.7288 N 0 0 0 0 0 0 -3.5245 0.0583 2.7621 N 0 0 0 0 0 0 4.7212 3.0696 -1.1816 H 0 0 0 0 0 0 4.9072 1.9962 -2.5903 H 0 0 0 0 0 0 3.5322 3.0879 -2.4782 H 0 0 0 0 0 0 6.1209 1.2257 -0.7294 H 0 0 0 0 0 0 7.1359 -0.4713 0.7228 H 0 0 0 0 0 0 5.7161 -2.1657 1.8649 H 0 0 0 0 0 0 3.2686 -2.1528 1.5445 H 0 0 0 0 0 0 1.6221 0.3844 -0.5472 H 0 0 0 0 0 0 1.0943 -2.2537 0.4663 H 0 0 0 0 0 0 0.9276 -1.0307 1.7166 H 0 0 0 0 0 0 0.0990 -1.0522 -1.9774 H 0 0 0 0 0 0 -2.2000 -0.4286 -2.8134 H 0 0 0 0 0 0 -6.9851 1.2090 -0.0589 H 0 0 0 0 0 0 -6.4571 1.0242 -1.7040 H 0 0 0 0 0 0 -2.5547 -0.0163 3.0382 H 0 0 0 0 0 0 -4.1477 0.5822 3.3522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03814929 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -90.4541 > 7.16148e-05 > 1 $$$$ ZINC03814903 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.6956 0.2829 -0.3596 C 0 0 0 0 0 0 -6.7014 1.0740 0.2743 O 0 0 0 0 0 0 -5.3829 0.7057 0.1223 C 0 0 0 0 0 0 -4.4191 1.5079 0.7633 C 0 0 0 0 0 0 -3.0474 1.2079 0.6632 C 0 0 0 0 0 0 -2.6177 0.0947 -0.0839 C 0 0 0 0 0 0 -3.5753 -0.7156 -0.7296 C 0 0 0 0 0 0 -4.9474 -0.4140 -0.6286 C 0 0 0 0 0 0 -1.3034 -0.1687 -0.1635 N 0 0 0 0 0 0 -0.6189 -1.2370 -0.8682 C 0 0 0 0 0 0 0.8934 -1.1692 -0.6895 C 0 0 0 0 0 0 1.7085 -2.2361 -1.1070 C 0 0 0 0 0 0 3.1022 -2.1402 -0.9178 C 0 0 0 0 0 0 3.6467 -0.9859 -0.3202 C 0 0 0 0 0 0 2.7339 0.0389 0.0679 C 0 0 0 0 0 0 1.3914 -0.0487 -0.1143 N 0 0 0 0 0 0 3.3405 1.1717 0.6565 C 0 0 0 0 0 0 4.6673 1.2912 0.8283 N 0 0 0 0 0 0 5.3939 0.2622 0.4208 C 0 0 0 0 0 0 4.9771 -0.8634 -0.1325 N 0 0 0 0 0 0 6.7333 0.3703 0.5895 N 0 0 0 0 0 0 2.5938 2.2083 1.0600 N 0 0 0 0 0 0 -8.6788 0.7012 -0.1448 H 0 0 0 0 0 0 -7.5695 0.2773 -1.4431 H 0 0 0 0 0 0 -7.6857 -0.7427 0.0118 H 0 0 0 0 0 0 -4.7377 2.3639 1.3393 H 0 0 0 0 0 0 -2.3319 1.8409 1.1668 H 0 0 0 0 0 0 -3.2736 -1.5747 -1.3085 H 0 0 0 0 0 0 -5.6459 -1.0591 -1.1378 H 0 0 0 0 0 0 -0.6236 0.4376 0.2868 H 0 0 0 0 0 0 -0.9774 -2.1999 -0.5026 H 0 0 0 0 0 0 -0.8507 -1.1791 -1.9323 H 0 0 0 0 0 0 1.2741 -3.1139 -1.5613 H 0 0 0 0 0 0 3.7604 -2.9385 -1.2257 H 0 0 0 0 0 0 7.0547 1.0916 1.2135 H 0 0 0 0 0 0 7.2699 -0.4771 0.5112 H 0 0 0 0 0 0 1.6481 2.1908 0.7058 H 0 0 0 0 0 0 3.0445 3.1042 1.1379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03814903 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -95.7882 > 0.000149765 > 1 $$$$ ZINC03814931 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -6.6630 2.2290 0.6246 C 0 0 0 0 0 0 -5.2574 2.0274 0.6245 O 0 0 0 0 0 0 -4.7705 0.8356 0.1319 C 0 0 0 0 0 0 -5.5827 -0.2055 -0.3817 C 0 0 0 0 0 0 -4.9955 -1.3907 -0.8648 C 0 0 0 0 0 0 -3.5975 -1.5513 -0.8420 C 0 0 0 0 0 0 -2.7764 -0.5228 -0.3337 C 0 0 0 0 0 0 -3.3712 0.6611 0.1488 C 0 0 0 0 0 0 -1.4380 -0.6453 -0.2988 N 0 0 0 0 0 0 -0.6011 -1.7455 -0.7412 C 0 0 0 0 0 0 0.8814 -1.4697 -0.5182 C 0 0 0 0 0 0 1.8314 -2.4888 -0.7078 C 0 0 0 0 0 0 3.1929 -2.1979 -0.4862 C 0 0 0 0 0 0 3.5720 -0.9018 -0.0831 C 0 0 0 0 0 0 2.5315 0.0594 0.0821 C 0 0 0 0 0 0 1.2196 -0.2162 -0.1327 N 0 0 0 0 0 0 2.9751 1.3399 0.4837 C 0 0 0 0 0 0 4.2688 1.6428 0.6816 N 0 0 0 0 0 0 5.1261 0.6523 0.4903 C 0 0 0 0 0 0 4.8680 -0.5928 0.1299 N 0 0 0 0 0 0 6.4336 0.9450 0.6878 N 0 0 0 0 0 0 2.0974 2.3346 0.6707 N 0 0 0 0 0 0 -7.0693 2.2036 -0.3874 H 0 0 0 0 0 0 -6.8853 3.2102 1.0439 H 0 0 0 0 0 0 -7.1724 1.4852 1.2386 H 0 0 0 0 0 0 -6.6579 -0.1201 -0.4162 H 0 0 0 0 0 0 -5.6201 -2.1805 -1.2549 H 0 0 0 0 0 0 -3.1708 -2.4686 -1.2179 H 0 0 0 0 0 0 -2.7554 1.4563 0.5419 H 0 0 0 0 0 0 -0.8568 0.1103 0.0533 H 0 0 0 0 0 0 -0.8790 -2.6516 -0.2015 H 0 0 0 0 0 0 -0.7696 -1.9273 -1.8033 H 0 0 0 0 0 0 1.5228 -3.4767 -1.0155 H 0 0 0 0 0 0 3.9514 -2.9539 -0.6223 H 0 0 0 0 0 0 6.6368 1.7954 1.1862 H 0 0 0 0 0 0 7.0631 0.1659 0.7819 H 0 0 0 0 0 0 1.1776 2.1463 0.2982 H 0 0 0 0 0 0 2.4389 3.2790 0.6137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03814931 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -86.4708 > 0.000147823 > 1 $$$$ ZINC03814972 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.7804 -1.7348 -0.7633 C 0 0 0 0 0 0 1.4396 -0.3974 -0.4211 C 0 0 0 0 0 0 0.6345 0.7587 -0.2682 C 0 0 0 0 0 0 1.2735 1.9684 0.0381 C 0 0 0 0 0 0 2.5940 2.0915 0.2086 N 0 0 0 0 0 0 3.3763 1.0085 0.0745 C 0 0 0 0 0 0 2.8526 -0.2543 -0.2435 C 0 0 0 0 0 0 3.8190 -1.2875 -0.3522 C 0 0 0 0 0 0 5.1196 -1.0759 -0.1588 N 0 0 0 0 0 0 5.4661 0.1576 0.1322 C 0 0 0 0 0 0 4.6905 1.2051 0.2640 N 0 0 0 0 0 0 6.7974 0.3735 0.3207 N 0 0 0 0 0 0 3.5599 -2.5660 -0.6519 N 0 0 0 0 0 0 -0.8772 0.7671 -0.4423 C 0 0 0 0 0 0 -1.5810 0.1278 0.6578 N 0 0 0 0 0 0 -2.9075 -0.0818 0.7655 C 0 0 0 0 0 0 -3.4060 -0.6872 1.9378 C 0 0 0 0 0 0 -4.7868 -0.9237 2.0862 C 0 0 0 0 0 0 -5.6795 -0.5558 1.0613 C 0 0 0 0 0 0 -5.1896 0.0488 -0.1115 C 0 0 0 0 0 0 -3.8088 0.2857 -0.2598 C 0 0 0 0 0 0 -6.2818 0.4994 -1.3684 Cl 0 0 0 0 0 0 1.0015 -2.4754 0.0056 H 0 0 0 0 0 0 -0.3040 -1.6915 -0.8321 H 0 0 0 0 0 0 1.1330 -2.0974 -1.7286 H 0 0 0 0 0 0 0.7023 2.8770 0.1607 H 0 0 0 0 0 0 7.3824 -0.4345 0.4525 H 0 0 0 0 0 0 7.0637 1.2453 0.7483 H 0 0 0 0 0 0 4.3538 -3.1601 -0.8382 H 0 0 0 0 0 0 2.6868 -2.8320 -1.0727 H 0 0 0 0 0 0 -1.2270 1.7977 -0.5263 H 0 0 0 0 0 0 -1.1335 0.2857 -1.3872 H 0 0 0 0 0 0 -1.0100 -0.1221 1.4537 H 0 0 0 0 0 0 -2.7358 -0.9761 2.7346 H 0 0 0 0 0 0 -5.1611 -1.3873 2.9871 H 0 0 0 0 0 0 -6.7390 -0.7358 1.1722 H 0 0 0 0 0 0 -3.4604 0.7515 -1.1687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 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 M END > ZINC03814972 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -137.195 > 0.000153805 > 1 $$$$ ZINC03814913 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.5792 -1.0824 -0.0480 C 0 0 0 0 0 0 3.2050 -1.3071 -0.2592 C 0 0 0 0 0 0 2.2547 -0.3685 0.1992 C 0 0 0 0 0 0 2.6923 0.7971 0.8721 C 0 0 0 0 0 0 4.0670 1.0168 1.0805 C 0 0 0 0 0 0 5.0097 0.0785 0.6210 C 0 0 0 0 0 0 6.6931 0.3497 0.8777 Cl 0 0 0 0 0 0 1.5523 1.9645 1.4494 Cl 0 0 0 0 0 0 0.9391 -0.5617 0.0085 N 0 0 0 0 0 0 0.2244 -1.6526 -0.6277 C 0 0 0 0 0 0 -1.2852 -1.4379 -0.5997 C 0 0 0 0 0 0 -2.1533 -2.3901 -1.1621 C 0 0 0 0 0 0 -3.5425 -2.1533 -1.1135 C 0 0 0 0 0 0 -4.0293 -0.9765 -0.5093 C 0 0 0 0 0 0 -3.0651 -0.0731 0.0273 C 0 0 0 0 0 0 -1.7278 -0.3007 -0.0128 N 0 0 0 0 0 0 -3.6137 1.0890 0.6166 C 0 0 0 0 0 0 -4.9345 1.3244 0.6872 N 0 0 0 0 0 0 -5.7129 0.3971 0.1519 C 0 0 0 0 0 0 -5.3534 -0.7265 -0.4443 N 0 0 0 0 0 0 -7.0465 0.6236 0.2171 N 0 0 0 0 0 0 -2.8152 2.0222 1.1522 N 0 0 0 0 0 0 5.3054 -1.8008 -0.3994 H 0 0 0 0 0 0 2.8950 -2.2031 -0.7747 H 0 0 0 0 0 0 4.3975 1.9069 1.5941 H 0 0 0 0 0 0 0.2820 0.1444 0.3369 H 0 0 0 0 0 0 0.5493 -1.7467 -1.6646 H 0 0 0 0 0 0 0.4586 -2.5887 -0.1194 H 0 0 0 0 0 0 -1.7641 -3.2863 -1.6213 H 0 0 0 0 0 0 -4.2413 -2.8619 -1.5317 H 0 0 0 0 0 0 -7.3365 1.5606 0.4431 H 0 0 0 0 0 0 -7.6317 0.0657 -0.3815 H 0 0 0 0 0 0 -1.8480 1.7520 1.2642 H 0 0 0 0 0 0 -3.2034 2.6727 1.8138 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03814913 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -95.4978 > 0.000167434 > 1 $$$$ ZINC03814973 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.9240 1.7165 -0.7606 C 0 0 0 0 0 0 -1.6205 0.3832 -0.4823 C 0 0 0 0 0 0 -0.8755 -0.8205 -0.5481 C 0 0 0 0 0 0 -1.5546 -2.0260 -0.3222 C 0 0 0 0 0 0 -2.8585 -2.1051 -0.0367 N 0 0 0 0 0 0 -3.5810 -0.9764 0.0475 C 0 0 0 0 0 0 -3.0120 0.2896 -0.1605 C 0 0 0 0 0 0 -3.9158 1.3755 -0.0292 C 0 0 0 0 0 0 -5.2045 1.2045 0.2601 N 0 0 0 0 0 0 -5.5979 -0.0377 0.4283 C 0 0 0 0 0 0 -4.8817 -1.1311 0.3403 N 0 0 0 0 0 0 -6.9141 -0.2097 0.7326 N 0 0 0 0 0 0 -3.6021 2.6693 -0.1682 N 0 0 0 0 0 0 0.6090 -0.8812 -0.8784 C 0 0 0 0 0 0 1.4526 -0.3615 0.1860 N 0 0 0 0 0 0 2.7887 -0.2063 0.1657 C 0 0 0 0 0 0 3.5562 -0.5056 -0.9825 C 0 0 0 0 0 0 4.9534 -0.3288 -0.9666 C 0 0 0 0 0 0 5.5914 0.1469 0.1939 C 0 0 0 0 0 0 4.8315 0.4458 1.3399 C 0 0 0 0 0 0 3.4343 0.2696 1.3256 C 0 0 0 0 0 0 7.3018 0.3636 0.2116 Cl 0 0 0 0 0 0 -1.4191 2.2426 -1.5771 H 0 0 0 0 0 0 -0.9301 2.3424 0.1316 H 0 0 0 0 0 0 0.1175 1.6196 -1.0583 H 0 0 0 0 0 0 -1.0315 -2.9700 -0.3686 H 0 0 0 0 0 0 -7.5284 0.5727 0.5809 H 0 0 0 0 0 0 -7.2833 -1.1430 0.6530 H 0 0 0 0 0 0 -2.6466 2.9807 -0.1546 H 0 0 0 0 0 0 -4.3079 3.3450 0.0831 H 0 0 0 0 0 0 0.8962 -1.9161 -1.0733 H 0 0 0 0 0 0 0.7921 -0.3394 -1.8074 H 0 0 0 0 0 0 0.9843 -0.1843 1.0639 H 0 0 0 0 0 0 3.0913 -0.8727 -1.8847 H 0 0 0 0 0 0 5.5377 -0.5585 -1.8451 H 0 0 0 0 0 0 5.3222 0.8103 2.2301 H 0 0 0 0 0 0 2.8675 0.5042 2.2145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 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 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03814973 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -146.294 > 0.0001569 > 1 $$$$ ZINC03814860 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.5650 3.5406 0.7041 C 0 0 0 0 0 0 -2.0035 2.1961 0.5892 N 0 0 0 0 0 0 -0.8509 1.9407 1.4635 C 0 0 0 0 0 0 0.3924 1.4268 0.7472 C 0 0 0 0 0 0 0.8656 2.0616 -0.4169 C 0 0 0 0 0 0 1.9981 1.5323 -1.0673 C 0 0 0 0 0 0 2.6264 0.3856 -0.5419 C 0 0 0 0 0 0 2.0669 -0.1781 0.6431 C 0 0 0 0 0 0 0.9737 0.3288 1.2688 N 0 0 0 0 0 0 2.7384 -1.3265 1.1194 C 0 0 0 0 0 0 3.8057 -1.8639 0.5057 N 0 0 0 0 0 0 4.2151 -1.2374 -0.5864 C 0 0 0 0 0 0 3.7075 -0.1520 -1.1444 N 0 0 0 0 0 0 5.2919 -1.7682 -1.2133 N 0 0 0 0 0 0 2.3118 -1.9489 2.2263 N 0 0 0 0 0 0 -2.4924 1.2728 -0.2825 C 0 0 0 0 0 0 -3.2433 1.6750 -1.4138 C 0 0 0 0 0 0 -3.7470 0.7249 -2.3238 C 0 0 0 0 0 0 -3.5089 -0.6459 -2.1165 C 0 0 0 0 0 0 -2.7680 -1.0632 -0.9968 C 0 0 0 0 0 0 -2.2673 -0.1122 -0.0874 C 0 0 0 0 0 0 -2.4736 -2.7429 -0.7368 Cl 0 0 0 0 0 0 -3.6487 3.5232 0.5785 H 0 0 0 0 0 0 -2.3692 3.9826 1.6819 H 0 0 0 0 0 0 -2.1418 4.1985 -0.0560 H 0 0 0 0 0 0 -0.5580 2.8471 1.9940 H 0 0 0 0 0 0 -1.1457 1.2290 2.2361 H 0 0 0 0 0 0 0.3467 2.9249 -0.8061 H 0 0 0 0 0 0 2.3842 1.9864 -1.9670 H 0 0 0 0 0 0 5.8353 -2.4375 -0.6941 H 0 0 0 0 0 0 5.7548 -1.1873 -1.8917 H 0 0 0 0 0 0 1.3939 -1.6503 2.5264 H 0 0 0 0 0 0 2.5394 -2.9232 2.3287 H 0 0 0 0 0 0 -3.4332 2.7193 -1.6110 H 0 0 0 0 0 0 -4.3135 1.0495 -3.1842 H 0 0 0 0 0 0 -3.8916 -1.3777 -2.8132 H 0 0 0 0 0 0 -1.7088 -0.4724 0.7629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 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 M END > ZINC03814860 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -76.9046 > 8.79587e-05 > 1 $$$$ ZINC03815023 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.3320 -0.5078 -2.3898 C 0 0 0 0 0 0 3.1592 -0.2778 -1.1352 C 0 0 0 0 0 0 4.5486 -0.5221 -1.1714 C 0 0 0 0 0 0 5.3381 -0.3181 -0.0248 C 0 0 0 0 0 0 4.7421 0.1321 1.1663 C 0 0 0 0 0 0 3.3570 0.3784 1.2111 C 0 0 0 0 0 0 2.5574 0.1759 0.0637 C 0 0 0 0 0 0 1.2321 0.4069 0.0910 N 0 0 0 0 0 0 0.4376 0.9325 1.1867 C 0 0 0 0 0 0 -1.0415 0.9539 0.8548 C 0 0 0 0 0 0 -1.7774 2.1518 0.9480 C 0 0 0 0 0 0 -3.1494 2.1628 0.6289 C 0 0 0 0 0 0 -3.8106 0.9894 0.2148 C 0 0 0 0 0 0 -3.0653 -0.2128 0.1313 C 0 0 0 0 0 0 -1.6880 -0.2311 0.4479 C 0 0 0 0 0 0 -3.7815 -1.3512 -0.2844 C 0 0 0 0 0 0 -5.0843 -1.3010 -0.5868 N 0 0 0 0 0 0 -5.6636 -0.1173 -0.4765 C 0 0 0 0 0 0 -5.1212 1.0205 -0.0897 N 0 0 0 0 0 0 -6.9848 -0.0661 -0.7879 N 0 0 0 0 0 0 -3.2163 -2.5601 -0.4031 N 0 0 0 0 0 0 7.0349 -0.6200 -0.0802 Cl 0 0 0 0 0 0 1.5538 -1.2480 -2.2015 H 0 0 0 0 0 0 1.8594 0.4217 -2.7083 H 0 0 0 0 0 0 2.9469 -0.8707 -3.2136 H 0 0 0 0 0 0 5.0200 -0.8681 -2.0793 H 0 0 0 0 0 0 5.3486 0.2884 2.0457 H 0 0 0 0 0 0 2.9245 0.7235 2.1376 H 0 0 0 0 0 0 0.7348 0.3104 -0.7825 H 0 0 0 0 0 0 0.5837 0.3168 2.0756 H 0 0 0 0 0 0 0.7809 1.9389 1.4313 H 0 0 0 0 0 0 -1.2916 3.0661 1.2569 H 0 0 0 0 0 0 -3.7174 3.0778 0.6927 H 0 0 0 0 0 0 -1.1170 -1.1444 0.3771 H 0 0 0 0 0 0 -7.4725 -0.9422 -0.8713 H 0 0 0 0 0 0 -7.4931 0.7542 -0.5037 H 0 0 0 0 0 0 -2.3271 -2.7551 0.0250 H 0 0 0 0 0 0 -3.8268 -3.3449 -0.5694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 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 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03815023 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -134.63 > 7.4359e-05 > 1 $$$$ ZINC00007637 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.4913 0.6494 1.8668 C 0 0 0 0 0 0 1.1713 -0.1989 0.7905 C 0 0 0 0 0 0 0.4371 -1.2235 0.1427 C 0 0 0 0 0 0 1.1061 -2.0111 -0.8048 C 0 0 0 0 0 0 2.3907 -1.8472 -1.1379 N 0 0 0 0 0 0 3.1003 -0.8701 -0.5510 C 0 0 0 0 0 0 2.5376 -0.0126 0.4068 C 0 0 0 0 0 0 3.4206 0.9773 0.9098 C 0 0 0 0 0 0 4.6897 1.0725 0.5165 N 0 0 0 0 0 0 5.0850 0.1899 -0.3730 C 0 0 0 0 0 0 4.3809 -0.7594 -0.9380 N 0 0 0 0 0 0 6.3851 0.2836 -0.7681 N 0 0 0 0 0 0 3.1009 1.9225 1.8020 N 0 0 0 0 0 0 -1.0243 -1.5340 0.4341 C 0 0 0 0 0 0 -1.9288 -0.4818 0.0028 N 0 0 0 0 0 0 -3.2639 -0.4101 0.1724 C 0 0 0 0 0 0 -3.9798 -1.4288 0.8409 C 0 0 0 0 0 0 -5.3754 -1.3275 1.0035 C 0 0 0 0 0 0 -6.0660 -0.2085 0.5005 C 0 0 0 0 0 0 -5.3581 0.8102 -0.1656 C 0 0 0 0 0 0 -3.9628 0.7130 -0.3303 C 0 0 0 0 0 0 -3.1184 1.9829 -1.1477 Cl 0 0 0 0 0 0 0.3899 1.6813 1.5309 H 0 0 0 0 0 0 -0.5074 0.3098 2.1313 H 0 0 0 0 0 0 1.0641 0.6228 2.7939 H 0 0 0 0 0 0 0.5913 -2.8083 -1.3206 H 0 0 0 0 0 0 6.8879 1.1200 -0.5233 H 0 0 0 0 0 0 6.6573 -0.2340 -1.5876 H 0 0 0 0 0 0 3.7846 2.6435 1.9763 H 0 0 0 0 0 0 2.1418 2.1440 2.0058 H 0 0 0 0 0 0 -1.3069 -2.4609 -0.0682 H 0 0 0 0 0 0 -1.1448 -1.7210 1.5022 H 0 0 0 0 0 0 -1.5256 0.2709 -0.5425 H 0 0 0 0 0 0 -3.4727 -2.2968 1.2339 H 0 0 0 0 0 0 -5.9160 -2.1111 1.5148 H 0 0 0 0 0 0 -7.1368 -0.1310 0.6247 H 0 0 0 0 0 0 -5.8836 1.6706 -0.5525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 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 37 1 0 0 0 21 22 1 0 0 0 M END > ZINC00007637 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -135.572 > 7.79419e-05 > 1 $$$$ ZINC03814915 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.1417 -0.5960 0.7307 C 0 0 0 0 0 0 -4.1212 -1.2196 1.4744 C 0 0 0 0 0 0 -2.7689 -0.9567 1.1809 C 0 0 0 0 0 0 -2.4296 -0.0636 0.1367 C 0 0 0 0 0 0 -3.4577 0.5584 -0.6060 C 0 0 0 0 0 0 -4.8088 0.2924 -0.3091 C 0 0 0 0 0 0 -6.0576 1.0562 -1.2208 Cl 0 0 0 0 0 0 -1.1324 0.1755 -0.1285 N 0 0 0 0 0 0 -0.5126 1.0302 -1.1242 C 0 0 0 0 0 0 1.0098 0.9819 -1.0478 C 0 0 0 0 0 0 1.7948 1.7307 -1.9418 C 0 0 0 0 0 0 3.1989 1.6568 -1.8368 C 0 0 0 0 0 0 3.7829 0.8423 -0.8455 C 0 0 0 0 0 0 2.8983 0.1262 0.0137 C 0 0 0 0 0 0 1.5464 0.1910 -0.0885 N 0 0 0 0 0 0 3.5429 -0.6712 0.9870 C 0 0 0 0 0 0 4.8789 -0.7637 1.0948 N 0 0 0 0 0 0 5.5763 -0.0385 0.2343 C 0 0 0 0 0 0 5.1234 0.7484 -0.7263 N 0 0 0 0 0 0 6.9245 -0.1176 0.3381 N 0 0 0 0 0 0 2.8260 -1.3955 1.8573 N 0 0 0 0 0 0 -1.5365 -1.7391 2.1096 Cl 0 0 0 0 0 0 -6.1787 -0.7981 0.9563 H 0 0 0 0 0 0 -4.3728 -1.9020 2.2725 H 0 0 0 0 0 0 -3.2262 1.2431 -1.4072 H 0 0 0 0 0 0 -0.4177 -0.2779 0.4389 H 0 0 0 0 0 0 -0.8275 0.7186 -2.1208 H 0 0 0 0 0 0 -0.8416 2.0597 -0.9782 H 0 0 0 0 0 0 1.3314 2.3507 -2.6945 H 0 0 0 0 0 0 3.8357 2.2161 -2.5054 H 0 0 0 0 0 0 7.3010 -0.8586 0.9054 H 0 0 0 0 0 0 7.4686 0.2410 -0.4283 H 0 0 0 0 0 0 1.8292 -1.4431 1.7007 H 0 0 0 0 0 0 3.2654 -2.1097 2.4125 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03814915 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -87.8238 > 0.000153596 > 1 $$$$ ZINC03814917 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.8179 1.4476 0.3291 C 0 0 0 0 0 0 -4.2031 1.2311 0.4594 C 0 0 0 0 0 0 -4.7131 -0.0785 0.5458 C 0 0 0 0 0 0 -3.8296 -1.1794 0.5011 C 0 0 0 0 0 0 -2.4438 -0.9598 0.3704 C 0 0 0 0 0 0 -1.9306 0.3505 0.2842 C 0 0 0 0 0 0 -0.6046 0.5273 0.1609 N 0 0 0 0 0 0 0.1591 1.7585 0.0631 C 0 0 0 0 0 0 1.6545 1.4959 -0.0718 C 0 0 0 0 0 0 2.5368 2.5439 -0.3869 C 0 0 0 0 0 0 3.9117 2.2590 -0.5125 C 0 0 0 0 0 0 4.3708 0.9406 -0.3202 C 0 0 0 0 0 0 3.3943 -0.0497 -0.0039 C 0 0 0 0 0 0 2.0693 0.2209 0.1200 N 0 0 0 0 0 0 3.9175 -1.3498 0.1809 C 0 0 0 0 0 0 5.2255 -1.6385 0.0827 N 0 0 0 0 0 0 6.0176 -0.6205 -0.2160 C 0 0 0 0 0 0 5.6814 0.6399 -0.4285 N 0 0 0 0 0 0 7.3390 -0.8989 -0.3177 N 0 0 0 0 0 0 3.1064 -2.3710 0.4880 N 0 0 0 0 0 0 -4.4194 -2.8006 0.6046 Cl 0 0 0 0 0 0 -6.4179 -0.3072 0.7055 Cl 0 0 0 0 0 0 -2.4528 2.4617 0.2651 H 0 0 0 0 0 0 -4.8798 2.0718 0.4937 H 0 0 0 0 0 0 -1.7807 -1.8115 0.3366 H 0 0 0 0 0 0 0.0341 -0.2648 0.1486 H 0 0 0 0 0 0 -0.1806 2.3298 -0.8017 H 0 0 0 0 0 0 -0.0125 2.3675 0.9515 H 0 0 0 0 0 0 2.1684 3.5483 -0.5333 H 0 0 0 0 0 0 4.6204 3.0371 -0.7530 H 0 0 0 0 0 0 7.5939 -1.8694 -0.3970 H 0 0 0 0 0 0 7.9158 -0.2078 -0.7671 H 0 0 0 0 0 0 2.1851 -2.0883 0.7888 H 0 0 0 0 0 0 3.5161 -3.1738 0.9351 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03814917 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -90.0445 > 7.57387e-05 > 1 $$$$ ZINC03815006 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.3205 -2.0749 0.4512 C 0 0 0 0 0 0 -1.8822 -0.6535 0.3850 C 0 0 0 0 0 0 -1.0145 0.4537 0.5573 C 0 0 0 0 0 0 -1.5672 1.7389 0.4826 C 0 0 0 0 0 0 -2.8655 1.9821 0.2805 N 0 0 0 0 0 0 -3.7076 0.9495 0.1159 C 0 0 0 0 0 0 -3.2686 -0.3829 0.1529 C 0 0 0 0 0 0 -4.2885 -1.3489 -0.0470 C 0 0 0 0 0 0 -5.5640 -1.0166 -0.2380 N 0 0 0 0 0 0 -5.8294 0.2701 -0.2453 C 0 0 0 0 0 0 -4.9968 1.2679 -0.0803 N 0 0 0 0 0 0 -7.1328 0.6082 -0.4493 N 0 0 0 0 0 0 -4.1102 -2.6752 -0.0682 N 0 0 0 0 0 0 0.4825 0.3321 0.8189 C 0 0 0 0 0 0 1.3453 -0.1115 -0.7167 S 0 0 0 0 0 0 3.0838 0.0229 -0.4312 C 0 0 0 0 0 0 3.9443 0.1500 -1.5393 C 0 0 0 0 0 0 5.3357 0.2570 -1.3466 C 0 0 0 0 0 0 5.8692 0.2337 -0.0439 C 0 0 0 0 0 0 5.0116 0.1019 1.0653 C 0 0 0 0 0 0 3.6195 -0.0049 0.8745 C 0 0 0 0 0 0 7.5717 0.3638 0.1939 Cl 0 0 0 0 0 0 -1.8149 -2.6453 1.2381 H 0 0 0 0 0 0 -1.4594 -2.5798 -0.5046 H 0 0 0 0 0 0 -0.2559 -2.1266 0.6626 H 0 0 0 0 0 0 -0.9462 2.6151 0.5982 H 0 0 0 0 0 0 -7.8200 -0.1202 -0.3507 H 0 0 0 0 0 0 -7.3956 1.5594 -0.2498 H 0 0 0 0 0 0 -3.2014 -3.0516 -0.2750 H 0 0 0 0 0 0 -4.8984 -3.2182 -0.3875 H 0 0 0 0 0 0 0.6802 -0.3936 1.6074 H 0 0 0 0 0 0 0.8771 1.2852 1.1739 H 0 0 0 0 0 0 3.5361 0.1675 -2.5395 H 0 0 0 0 0 0 5.9943 0.3565 -2.1968 H 0 0 0 0 0 0 5.4254 0.0805 2.0628 H 0 0 0 0 0 0 2.9821 -0.1139 1.7375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03815006 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -145.476 > 0.000115873 > 1 $$$$ ZINC03814835 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 7.5519 -0.1608 0.6788 C 0 0 0 0 0 0 6.6015 0.8035 -0.0223 C 0 0 0 0 0 0 7.0747 1.7655 -0.6248 O 0 0 0 0 0 0 5.1386 0.5242 0.0621 C 0 0 0 0 0 0 4.2317 1.3975 -0.5797 C 0 0 0 0 0 0 2.8439 1.1645 -0.5206 C 0 0 0 0 0 0 2.3378 0.0538 0.1818 C 0 0 0 0 0 0 3.2365 -0.8235 0.8256 C 0 0 0 0 0 0 4.6252 -0.5908 0.7667 C 0 0 0 0 0 0 1.0088 -0.1419 0.2206 N 0 0 0 0 0 0 0.2644 -1.2065 0.8738 C 0 0 0 0 0 0 -1.2435 -1.0891 0.6901 C 0 0 0 0 0 0 -2.1008 -2.1125 1.1403 C 0 0 0 0 0 0 -3.4362 -2.0560 1.0006 N 0 0 0 0 0 0 -3.9469 -0.9567 0.3979 C 0 0 0 0 0 0 -3.0610 0.0785 -0.0547 C 0 0 0 0 0 0 -1.7145 0.0214 0.0882 N 0 0 0 0 0 0 -3.7152 1.1692 -0.6620 C 0 0 0 0 0 0 -5.0341 1.2759 -0.8165 N 0 0 0 0 0 0 -5.7282 0.2398 -0.3508 C 0 0 0 0 0 0 -5.2770 -0.8600 0.2414 N 0 0 0 0 0 0 -7.0444 0.3153 -0.4921 N 0 0 0 0 0 0 -3.0044 2.2066 -1.1280 N 0 0 0 0 0 0 7.4446 -1.1646 0.2691 H 0 0 0 0 0 0 8.5834 0.1604 0.5349 H 0 0 0 0 0 0 7.3463 -0.1860 1.7484 H 0 0 0 0 0 0 4.5995 2.2561 -1.1246 H 0 0 0 0 0 0 2.1748 1.8488 -1.0216 H 0 0 0 0 0 0 2.8763 -1.6824 1.3710 H 0 0 0 0 0 0 5.2810 -1.2838 1.2717 H 0 0 0 0 0 0 0.3953 0.5157 -0.2473 H 0 0 0 0 0 0 0.5917 -2.1689 0.4782 H 0 0 0 0 0 0 0.4865 -1.1996 1.9418 H 0 0 0 0 0 0 -1.7103 -2.9969 1.6217 H 0 0 0 0 0 0 -7.6342 -0.4404 -0.1838 H 0 0 0 0 0 0 -7.4663 1.1046 -0.9533 H 0 0 0 0 0 0 -3.4759 3.0613 -1.3753 H 0 0 0 0 0 0 -2.0269 2.2529 -0.8822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03814835 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -53.4978 > 9.31655e-05 > 1 $$$$ ZINC03814945 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.5312 -1.0745 -1.6039 C 0 0 0 0 0 0 2.2311 -0.0464 -0.7133 C 0 0 0 0 0 0 1.5108 1.0836 -0.2523 C 0 0 0 0 0 0 2.1878 2.0093 0.5543 C 0 0 0 0 0 0 3.4660 1.8810 0.9246 N 0 0 0 0 0 0 4.1666 0.8149 0.5057 C 0 0 0 0 0 0 3.6003 -0.1725 -0.3155 C 0 0 0 0 0 0 4.4811 -1.2276 -0.6683 C 0 0 0 0 0 0 5.7433 -1.2790 -0.2465 N 0 0 0 0 0 0 6.1378 -0.2842 0.5156 C 0 0 0 0 0 0 5.4415 0.7491 0.9200 N 0 0 0 0 0 0 7.4316 -0.3342 0.9380 N 0 0 0 0 0 0 4.1701 -2.2742 -1.4426 N 0 0 0 0 0 0 0.0565 1.3627 -0.6028 C 0 0 0 0 0 0 -0.8744 0.4807 0.0833 N 0 0 0 0 0 0 -2.2128 0.4362 -0.0571 C 0 0 0 0 0 0 -2.8920 1.2800 -0.9637 C 0 0 0 0 0 0 -4.2927 1.2058 -1.0865 C 0 0 0 0 0 0 -5.0274 0.2911 -0.3083 C 0 0 0 0 0 0 -4.3542 -0.5550 0.5999 C 0 0 0 0 0 0 -2.9522 -0.4782 0.7212 C 0 0 0 0 0 0 -5.2216 -1.6912 1.5710 Cl 0 0 0 0 0 0 -6.7444 0.2256 -0.4855 Cl 0 0 0 0 0 0 1.5506 -2.0590 -1.1357 H 0 0 0 0 0 0 0.4836 -0.8560 -1.7970 H 0 0 0 0 0 0 2.0160 -1.1268 -2.5786 H 0 0 0 0 0 0 1.6825 2.8883 0.9270 H 0 0 0 0 0 0 7.9160 -1.2107 0.8399 H 0 0 0 0 0 0 7.6937 0.2883 1.6847 H 0 0 0 0 0 0 4.9283 -2.8778 -1.7236 H 0 0 0 0 0 0 3.3553 -2.2643 -2.0308 H 0 0 0 0 0 0 -0.1866 2.3948 -0.3436 H 0 0 0 0 0 0 -0.0742 1.2856 -1.6832 H 0 0 0 0 0 0 -0.4616 -0.1190 0.7856 H 0 0 0 0 0 0 -2.3557 1.9919 -1.5733 H 0 0 0 0 0 0 -4.8084 1.8529 -1.7803 H 0 0 0 0 0 0 -2.4547 -1.1332 1.4208 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 14 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 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 18 36 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 M END > ZINC03814945 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -137.392 > 9.67588e-05 > 1 $$$$ ZINC03814932 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.4022 3.3302 -0.4689 C 0 0 0 0 0 0 1.7653 2.0429 -0.7398 N 0 0 0 0 0 0 0.4152 2.1392 -1.3103 C 0 0 0 0 0 0 -0.6650 1.3814 -0.5463 C 0 0 0 0 0 0 -0.7197 1.4236 0.8602 C 0 0 0 0 0 0 -1.7190 0.6862 1.5254 C 0 0 0 0 0 0 -2.6385 -0.0705 0.7722 C 0 0 0 0 0 0 -2.4988 -0.0395 -0.6473 C 0 0 0 0 0 0 -1.5318 0.6649 -1.2894 N 0 0 0 0 0 0 -3.4498 -0.8159 -1.3469 C 0 0 0 0 0 0 -4.3991 -1.5449 -0.7371 N 0 0 0 0 0 0 -4.4082 -1.4828 0.5854 C 0 0 0 0 0 0 -3.6040 -0.7944 1.3765 N 0 0 0 0 0 0 -5.3615 -2.2123 1.2126 N 0 0 0 0 0 0 -3.4286 -0.8663 -2.6854 N 0 0 0 0 0 0 2.3682 0.8582 -0.4478 C 0 0 0 0 0 0 1.9687 -0.3408 -1.0838 C 0 0 0 0 0 0 2.5928 -1.5628 -0.7736 C 0 0 0 0 0 0 3.6294 -1.6099 0.1756 C 0 0 0 0 0 0 4.0507 -0.4250 0.8251 C 0 0 0 0 0 0 3.4154 0.7916 0.5031 C 0 0 0 0 0 0 5.0542 -0.3738 1.7688 O 0 0 0 0 0 0 5.7067 -1.5852 2.1202 C 0 0 0 0 0 0 3.4761 3.2805 -0.6552 H 0 0 0 0 0 0 2.0092 4.1238 -1.1056 H 0 0 0 0 0 0 2.2479 3.6219 0.5707 H 0 0 0 0 0 0 0.0910 3.1787 -1.3651 H 0 0 0 0 0 0 0.4448 1.7852 -2.3418 H 0 0 0 0 0 0 0.0143 1.9961 1.4080 H 0 0 0 0 0 0 -1.7830 0.6861 2.6028 H 0 0 0 0 0 0 -6.1246 -2.5425 0.6458 H 0 0 0 0 0 0 -5.5352 -1.9933 2.1791 H 0 0 0 0 0 0 -2.5929 -0.4759 -3.0990 H 0 0 0 0 0 0 -3.8567 -1.6547 -3.1399 H 0 0 0 0 0 0 1.1802 -0.3449 -1.8214 H 0 0 0 0 0 0 2.2727 -2.4680 -1.2680 H 0 0 0 0 0 0 4.0830 -2.5660 0.3873 H 0 0 0 0 0 0 3.7462 1.6786 1.0204 H 0 0 0 0 0 0 5.0073 -2.3059 2.5459 H 0 0 0 0 0 0 6.4663 -1.3789 2.8742 H 0 0 0 0 0 0 6.2086 -2.0315 1.2607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 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 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03814932 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -73.2781 > 5.43103e-05 > 1 $$$$ ZINC03814876 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.0570 3.2238 1.2056 C 0 0 0 0 0 0 0.9476 2.3429 0.0411 N 0 0 0 0 0 0 -0.2557 2.6060 -0.7565 C 0 0 0 0 0 0 -1.5181 1.9291 -0.1771 C 0 0 1 0 0 0 -2.7831 2.4107 -0.9083 C 0 0 0 0 0 0 -4.0636 1.8581 -0.2652 C 0 0 0 0 0 0 -3.9955 0.3628 -0.0239 C 0 0 0 0 0 0 -2.7654 -0.3236 0.0212 C 0 0 0 0 0 0 -2.8558 -1.7052 0.2483 C 0 0 0 0 0 0 -4.0256 -2.3289 0.4215 N 0 0 0 0 0 0 -5.1044 -1.5681 0.3536 C 0 0 0 0 0 0 -5.1700 -0.2662 0.1530 N 0 0 0 0 0 0 -6.2940 -2.1960 0.5281 N 0 0 0 0 0 0 -1.7721 -2.4804 0.3034 N 0 0 0 0 0 0 -1.4326 0.3867 -0.1948 C 0 0 0 0 0 0 1.8782 1.3826 -0.2303 C 0 0 0 0 0 0 1.7906 0.5627 -1.3834 C 0 0 0 0 0 0 2.7546 -0.4288 -1.6466 C 0 0 0 0 0 0 3.8321 -0.6248 -0.7661 C 0 0 0 0 0 0 3.9417 0.1802 0.3857 C 0 0 0 0 0 0 2.9738 1.1700 0.6447 C 0 0 0 0 0 0 5.2497 -0.0279 1.4961 Cl 0 0 0 0 0 0 4.9968 -1.8512 -1.1172 Cl 0 0 0 0 0 0 1.0484 2.6424 2.1286 H 0 0 0 0 0 0 1.9833 3.7989 1.1672 H 0 0 0 0 0 0 0.2346 3.9376 1.2702 H 0 0 0 0 0 0 -0.1241 2.3385 -1.8032 H 0 0 0 0 0 0 -0.4148 3.6852 -0.7856 H 0 0 0 0 0 0 -1.6210 2.2424 0.8633 H 0 0 0 0 0 0 -2.7381 2.0820 -1.9474 H 0 0 0 0 0 0 -2.8284 3.4997 -0.9279 H 0 0 0 0 0 0 -4.9264 2.0871 -0.8918 H 0 0 0 0 0 0 -4.2363 2.3423 0.6961 H 0 0 0 0 0 0 -6.2564 -3.1175 0.9282 H 0 0 0 0 0 0 -7.0817 -1.6068 0.7344 H 0 0 0 0 0 0 -1.8935 -3.4291 0.6198 H 0 0 0 0 0 0 -0.8614 -2.0681 0.4112 H 0 0 0 0 0 0 -1.0579 0.0499 -1.1610 H 0 0 0 0 0 0 -0.7141 0.0543 0.5553 H 0 0 0 0 0 0 0.9892 0.6634 -2.0962 H 0 0 0 0 0 0 2.6678 -1.0434 -2.5304 H 0 0 0 0 0 0 3.1006 1.7587 1.5391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 M END > ZINC03814876 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_3_15_5_29 > -136.905 > 8.78486e-05 > 1 $$$$ ZINC03815002 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.2170 1.9786 0.6874 C 0 0 0 0 0 0 1.7990 0.5764 0.4990 C 0 0 0 0 0 0 0.9786 -0.5594 0.7120 C 0 0 0 0 0 0 1.5477 -1.8254 0.5228 C 0 0 0 0 0 0 2.8230 -2.0261 0.1771 N 0 0 0 0 0 0 3.6201 -0.9657 -0.0294 C 0 0 0 0 0 0 3.1585 0.3521 0.1109 C 0 0 0 0 0 0 4.1298 1.3521 -0.1535 C 0 0 0 0 0 0 5.3852 1.0616 -0.4904 N 0 0 0 0 0 0 5.6766 -0.2163 -0.5801 C 0 0 0 0 0 0 4.8884 -1.2417 -0.3720 N 0 0 0 0 0 0 6.9586 -0.5113 -0.9325 N 0 0 0 0 0 0 3.9203 2.6728 -0.1007 N 0 0 0 0 0 0 -0.4848 -0.4878 1.1338 C 0 0 0 0 0 0 -1.5137 0.0064 -0.2788 S 0 0 0 0 0 0 -3.2130 -0.0304 0.2153 C 0 0 0 0 0 0 -3.5889 -0.2480 1.5572 C 0 0 0 0 0 0 -4.9521 -0.2680 1.9074 C 0 0 0 0 0 0 -5.9416 -0.0706 0.9245 C 0 0 0 0 0 0 -5.5744 0.1509 -0.4262 C 0 0 0 0 0 0 -4.2060 0.1685 -0.7635 C 0 0 0 0 0 0 -6.4729 0.3541 -1.4510 O 0 0 0 0 0 0 -7.8589 0.3330 -1.1429 C 0 0 0 0 0 0 1.7826 2.5301 1.4390 H 0 0 0 0 0 0 1.2377 2.5250 -0.2554 H 0 0 0 0 0 0 0.1815 1.9935 1.0169 H 0 0 0 0 0 0 0.9612 -2.7215 0.6632 H 0 0 0 0 0 0 7.6360 0.2305 -0.8755 H 0 0 0 0 0 0 7.2618 -1.4626 -0.8028 H 0 0 0 0 0 0 2.9861 3.0297 -0.2026 H 0 0 0 0 0 0 4.6572 3.2471 -0.4817 H 0 0 0 0 0 0 -0.6124 0.1969 1.9719 H 0 0 0 0 0 0 -0.8205 -1.4658 1.4815 H 0 0 0 0 0 0 -2.8520 -0.3987 2.3297 H 0 0 0 0 0 0 -5.2415 -0.4347 2.9347 H 0 0 0 0 0 0 -6.9758 -0.0929 1.2327 H 0 0 0 0 0 0 -3.9163 0.3362 -1.7905 H 0 0 0 0 0 0 -8.4322 0.5038 -2.0539 H 0 0 0 0 0 0 -8.1221 1.1206 -0.4356 H 0 0 0 0 0 0 -8.1630 -0.6336 -0.7388 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 14 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 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 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03815002 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -138.37 > 0.000147243 > 1 $$$$ ZINC03815003 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.3078 2.1306 -0.3207 C 0 0 0 0 0 0 -1.8329 0.6939 -0.3368 C 0 0 0 0 0 0 -0.9363 -0.3793 -0.5668 C 0 0 0 0 0 0 -1.4557 -1.6804 -0.5674 C 0 0 0 0 0 0 -2.7484 -1.9678 -0.3871 N 0 0 0 0 0 0 -3.6173 -0.9680 -0.1684 C 0 0 0 0 0 0 -3.2126 0.3752 -0.1271 C 0 0 0 0 0 0 -4.2575 1.3019 0.1231 C 0 0 0 0 0 0 -5.5249 0.9270 0.2878 N 0 0 0 0 0 0 -5.7571 -0.3644 0.2196 C 0 0 0 0 0 0 -4.8987 -1.3296 0.0020 N 0 0 0 0 0 0 -7.0523 -0.7465 0.3965 N 0 0 0 0 0 0 -4.1130 2.6287 0.2224 N 0 0 0 0 0 0 0.5580 -0.2048 -0.8131 C 0 0 0 0 0 0 1.4030 0.1794 0.7478 S 0 0 0 0 0 0 3.1453 0.0991 0.4614 C 0 0 0 0 0 0 3.6847 0.2283 -0.8348 C 0 0 0 0 0 0 5.0786 0.1620 -1.0304 C 0 0 0 0 0 0 5.9501 -0.0322 0.0704 C 0 0 0 0 0 0 5.3980 -0.1549 1.3608 C 0 0 0 0 0 0 4.0056 -0.0884 1.5584 C 0 0 0 0 0 0 7.3215 -0.1094 -0.0294 O 0 0 0 0 0 0 7.9088 0.0083 -1.3169 C 0 0 0 0 0 0 -1.8166 2.7325 -1.0742 H 0 0 0 0 0 0 -1.4592 2.5761 0.6624 H 0 0 0 0 0 0 -0.2449 2.2215 -0.5277 H 0 0 0 0 0 0 -0.8116 -2.5324 -0.7286 H 0 0 0 0 0 0 -7.7575 -0.0313 0.3365 H 0 0 0 0 0 0 -7.2898 -1.6911 0.1416 H 0 0 0 0 0 0 -3.2149 3.0126 0.4605 H 0 0 0 0 0 0 -4.9156 3.1307 0.5713 H 0 0 0 0 0 0 0.9798 -1.1269 -1.2156 H 0 0 0 0 0 0 0.7396 0.5666 -1.5610 H 0 0 0 0 0 0 3.0465 0.3858 -1.6893 H 0 0 0 0 0 0 5.4550 0.2656 -2.0362 H 0 0 0 0 0 0 6.0519 -0.3014 2.2079 H 0 0 0 0 0 0 3.5980 -0.1840 2.5541 H 0 0 0 0 0 0 8.9918 -0.0756 -1.2270 H 0 0 0 0 0 0 7.5712 -0.7865 -1.9834 H 0 0 0 0 0 0 7.6899 0.9771 -1.7679 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 14 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 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 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03815003 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -143.132 > 0.000170923 > 1 $$$$ ZINC03814904 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.1038 -3.8428 -0.3942 C 0 0 0 0 0 0 -1.6606 -2.4640 -0.5910 N 0 0 0 0 0 0 -0.3906 -2.3311 -1.3172 C 0 0 0 0 0 0 0.6778 -1.5073 -0.6066 C 0 0 0 0 0 0 0.9188 -1.6713 0.7711 C 0 0 0 0 0 0 1.8962 -0.8685 1.3917 C 0 0 0 0 0 0 2.6090 0.0733 0.6232 C 0 0 0 0 0 0 2.2917 0.1546 -0.7652 C 0 0 0 0 0 0 1.3449 -0.6134 -1.3632 N 0 0 0 0 0 0 3.0400 1.1151 -1.4822 C 0 0 0 0 0 0 3.9620 1.9078 -0.9114 N 0 0 0 0 0 0 4.1500 1.7258 0.3865 C 0 0 0 0 0 0 3.5469 0.8637 1.1862 N 0 0 0 0 0 0 5.0779 2.5181 0.9742 N 0 0 0 0 0 0 2.8397 1.2855 -2.7959 N 0 0 0 0 0 0 -2.3587 -1.4001 -0.1116 C 0 0 0 0 0 0 -2.1837 -0.1044 -0.6524 C 0 0 0 0 0 0 -2.9021 0.9971 -0.1495 C 0 0 0 0 0 0 -3.8228 0.8289 0.9116 C 0 0 0 0 0 0 -4.0037 -0.4589 1.4481 C 0 0 0 0 0 0 -3.2841 -1.5596 0.9459 C 0 0 0 0 0 0 -4.5659 1.8474 1.4659 O 0 0 0 0 0 0 -4.3818 3.1615 0.9601 C 0 0 0 0 0 0 -1.7924 -4.2085 0.5850 H 0 0 0 0 0 0 -3.1905 -3.9158 -0.4583 H 0 0 0 0 0 0 -1.6989 -4.5154 -1.1514 H 0 0 0 0 0 0 0.0472 -3.3099 -1.5148 H 0 0 0 0 0 0 -0.5915 -1.8951 -2.2969 H 0 0 0 0 0 0 0.3389 -2.3869 1.3351 H 0 0 0 0 0 0 2.0988 -0.9587 2.4479 H 0 0 0 0 0 0 5.7139 3.0016 0.3622 H 0 0 0 0 0 0 5.4004 2.2379 1.8851 H 0 0 0 0 0 0 2.0150 0.8227 -3.1526 H 0 0 0 0 0 0 3.1098 2.1602 -3.2122 H 0 0 0 0 0 0 -1.4959 0.0699 -1.4659 H 0 0 0 0 0 0 -2.7261 1.9618 -0.5988 H 0 0 0 0 0 0 -4.7018 -0.6023 2.2593 H 0 0 0 0 0 0 -3.4491 -2.5237 1.4009 H 0 0 0 0 0 0 -5.0263 3.8506 1.5059 H 0 0 0 0 0 0 -3.3528 3.4989 1.0914 H 0 0 0 0 0 0 -4.6516 3.2239 -0.0950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 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 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03814904 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -81.1655 > 9.4663e-05 > 1 $$$$ ZINC03814976 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.1494 1.1555 0.9320 C 0 0 0 0 0 0 1.0245 -0.0470 0.5749 C 0 0 0 0 0 0 0.4373 -1.3331 0.4825 C 0 0 0 0 0 0 1.2786 -2.4208 0.2153 C 0 0 0 0 0 0 2.5991 -2.3162 0.0328 N 0 0 0 0 0 0 3.1730 -1.1032 0.0878 C 0 0 0 0 0 0 2.4319 0.0614 0.3378 C 0 0 0 0 0 0 3.1879 1.2614 0.3283 C 0 0 0 0 0 0 4.5047 1.2770 0.1266 N 0 0 0 0 0 0 5.0711 0.1077 -0.0690 C 0 0 0 0 0 0 4.4995 -1.0703 -0.1158 N 0 0 0 0 0 0 6.4187 0.1244 -0.2664 N 0 0 0 0 0 0 2.6903 2.4930 0.4912 N 0 0 0 0 0 0 -1.0541 -1.6017 0.6694 C 0 0 0 0 0 0 -1.9259 -0.9790 -0.3263 N 0 0 0 0 0 0 -1.4746 -1.0572 -1.7140 C 0 0 0 0 0 0 -3.1896 -0.5936 -0.0233 C 0 0 0 0 0 0 -4.0085 -1.4536 0.7447 C 0 0 0 0 0 0 -5.3297 -1.0928 1.0711 C 0 0 0 0 0 0 -5.8498 0.1393 0.6364 C 0 0 0 0 0 0 -5.0429 1.0095 -0.1197 C 0 0 0 0 0 0 -3.7193 0.6556 -0.4494 C 0 0 0 0 0 0 -2.7710 1.8047 -1.3318 Cl 0 0 0 0 0 0 0.0344 1.8123 0.0699 H 0 0 0 0 0 0 -0.8525 0.8857 1.2567 H 0 0 0 0 0 0 0.5793 1.7144 1.7630 H 0 0 0 0 0 0 0.8787 -3.4214 0.1419 H 0 0 0 0 0 0 6.8526 1.0136 -0.4494 H 0 0 0 0 0 0 6.8447 -0.7158 -0.6216 H 0 0 0 0 0 0 3.3156 3.2616 0.3023 H 0 0 0 0 0 0 1.7100 2.6647 0.3450 H 0 0 0 0 0 0 -1.2309 -2.6782 0.6499 H 0 0 0 0 0 0 -1.3371 -1.2746 1.6714 H 0 0 0 0 0 0 -1.0050 -2.0201 -1.9186 H 0 0 0 0 0 0 -2.3046 -0.9407 -2.4123 H 0 0 0 0 0 0 -0.7449 -0.2739 -1.9230 H 0 0 0 0 0 0 -3.6344 -2.4104 1.0765 H 0 0 0 0 0 0 -5.9446 -1.7651 1.6522 H 0 0 0 0 0 0 -6.8636 0.4194 0.8852 H 0 0 0 0 0 0 -5.4357 1.9614 -0.4447 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 14 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 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 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 M END > ZINC03814976 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -128.091 > 5.71773e-05 > 1 $$$$ ZINC03814914 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.2858 -3.3125 -0.7289 C 0 0 0 0 0 0 1.4421 -2.2029 -0.2981 N 0 0 0 0 0 0 0.1960 -2.5933 0.3659 C 0 0 0 0 0 0 -1.0010 -1.7139 0.0278 C 0 0 0 0 0 0 -1.3535 -1.4703 -1.3132 C 0 0 0 0 0 0 -2.4416 -0.6177 -1.5857 C 0 0 0 0 0 0 -3.1468 -0.0309 -0.5159 C 0 0 0 0 0 0 -2.7068 -0.3450 0.8045 C 0 0 0 0 0 0 -1.6538 -1.1608 1.0686 N 0 0 0 0 0 0 -3.4529 0.2732 1.8331 C 0 0 0 0 0 0 -4.4803 1.1064 1.6002 N 0 0 0 0 0 0 -4.7756 1.3106 0.3258 C 0 0 0 0 0 0 -4.1882 0.7970 -0.7409 N 0 0 0 0 0 0 -5.8098 2.1489 0.0772 N 0 0 0 0 0 0 -3.1431 0.0552 3.1182 N 0 0 0 0 0 0 1.8310 -0.9085 -0.4062 C 0 0 0 0 0 0 1.7788 -0.0817 0.7397 C 0 0 0 0 0 0 2.1735 1.2675 0.6745 C 0 0 0 0 0 0 2.6233 1.8087 -0.5421 C 0 0 0 0 0 0 2.6709 1.0023 -1.6927 C 0 0 0 0 0 0 2.2742 -0.3480 -1.6362 C 0 0 0 0 0 0 2.2956 -1.2588 -3.1086 Cl 0 0 0 0 0 0 3.1085 3.4611 -0.6243 Cl 0 0 0 0 0 0 2.3458 -4.0790 0.0449 H 0 0 0 0 0 0 1.8838 -3.7719 -1.6330 H 0 0 0 0 0 0 3.3032 -2.9802 -0.9412 H 0 0 0 0 0 0 -0.0651 -3.6170 0.0946 H 0 0 0 0 0 0 0.3526 -2.5963 1.4455 H 0 0 0 0 0 0 -0.7779 -1.9188 -2.1105 H 0 0 0 0 0 0 -2.7358 -0.4017 -2.6015 H 0 0 0 0 0 0 -6.4180 2.3615 0.8503 H 0 0 0 0 0 0 -6.1942 2.1319 -0.8524 H 0 0 0 0 0 0 -2.2582 -0.4114 3.2605 H 0 0 0 0 0 0 -3.4421 0.7265 3.8048 H 0 0 0 0 0 0 1.4371 -0.4789 1.6840 H 0 0 0 0 0 0 2.1302 1.8876 1.5579 H 0 0 0 0 0 0 3.0024 1.4243 -2.6293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 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 18 36 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 M END > ZINC03814914 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -75.0935 > 0.00018472 > 1 $$$$ ZINC03814854 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.4162 -3.8225 -0.7099 C 0 0 0 0 0 0 -0.9571 -2.4388 -0.8191 N 0 0 0 0 0 0 0.3409 -2.2816 -1.4894 C 0 0 0 0 0 0 1.3831 -1.5062 -0.6921 C 0 0 0 0 0 0 1.6164 -1.8005 0.6648 C 0 0 0 0 0 0 2.5673 -1.0381 1.3721 C 0 0 0 0 0 0 3.2591 -0.0048 0.7092 C 0 0 0 0 0 0 2.9486 0.2085 -0.6668 C 0 0 0 0 0 0 2.0272 -0.5206 -1.3476 N 0 0 0 0 0 0 3.6755 1.2563 -1.2759 C 0 0 0 0 0 0 4.5720 2.0104 -0.6189 N 0 0 0 0 0 0 4.7560 1.7033 0.6558 C 0 0 0 0 0 0 4.1706 0.7490 1.3582 N 0 0 0 0 0 0 5.6573 2.4566 1.3296 N 0 0 0 0 0 0 3.4803 1.5539 -2.5674 N 0 0 0 0 0 0 -1.6605 -1.3950 -0.3051 C 0 0 0 0 0 0 -1.4669 -0.0771 -0.7843 C 0 0 0 0 0 0 -2.1938 1.0011 -0.2453 C 0 0 0 0 0 0 -3.1306 0.7834 0.7806 C 0 0 0 0 0 0 -3.3389 -0.5240 1.2679 C 0 0 0 0 0 0 -2.6089 -1.5998 0.7257 C 0 0 0 0 0 0 -4.4789 -0.8339 2.5294 Cl 0 0 0 0 0 0 -4.0070 2.1271 1.4210 Cl 0 0 0 0 0 0 -1.1251 -4.2483 0.2512 H 0 0 0 0 0 0 -2.5021 -3.8832 -0.7974 H 0 0 0 0 0 0 -1.0028 -4.4531 -1.4981 H 0 0 0 0 0 0 0.7790 -3.2533 -1.7194 H 0 0 0 0 0 0 0.1835 -1.7943 -2.4529 H 0 0 0 0 0 0 1.0567 -2.5873 1.1483 H 0 0 0 0 0 0 2.7673 -1.2295 2.4153 H 0 0 0 0 0 0 6.2811 3.0218 0.7780 H 0 0 0 0 0 0 5.9789 2.0990 2.2134 H 0 0 0 0 0 0 2.6773 1.1070 -2.9874 H 0 0 0 0 0 0 3.7464 2.4653 -2.8995 H 0 0 0 0 0 0 -0.7607 0.1313 -1.5745 H 0 0 0 0 0 0 -2.0323 2.0006 -0.6207 H 0 0 0 0 0 0 -2.7849 -2.5840 1.1309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 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 18 36 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 M END > ZINC03814854 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -77.5813 > 9.26457e-05 > 1 $$$$ ZINC03814923 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.5344 -0.0502 0.6282 C 0 0 0 0 0 0 6.5468 0.8918 -0.0515 C 0 0 0 0 0 0 6.9829 1.8783 -0.6422 O 0 0 0 0 0 0 5.0948 0.5616 0.0388 C 0 0 0 0 0 0 4.1540 1.4130 -0.5834 C 0 0 0 0 0 0 2.7754 1.1318 -0.5181 C 0 0 0 0 0 0 2.3133 -0.0059 0.1709 C 0 0 0 0 0 0 3.2456 -0.8617 0.7948 C 0 0 0 0 0 0 4.6250 -0.5810 0.7298 C 0 0 0 0 0 0 0.9934 -0.2485 0.2171 N 0 0 0 0 0 0 0.2771 -1.3336 0.8622 C 0 0 0 0 0 0 -1.2304 -1.2285 0.6626 C 0 0 0 0 0 0 -2.0728 -2.2944 1.0247 C 0 0 0 0 0 0 -3.4611 -2.1632 0.8179 C 0 0 0 0 0 0 -3.9732 -0.9756 0.2581 C 0 0 0 0 0 0 -3.0345 0.0451 -0.0749 C 0 0 0 0 0 0 -1.6970 -0.0765 0.1246 N 0 0 0 0 0 0 -3.6093 1.2120 -0.6279 C 0 0 0 0 0 0 -4.9306 1.3646 -0.8156 N 0 0 0 0 0 0 -5.6836 0.3353 -0.4603 C 0 0 0 0 0 0 -5.2978 -0.8192 0.0547 N 0 0 0 0 0 0 -7.0177 0.4766 -0.6454 N 0 0 0 0 0 0 -2.8362 2.2483 -0.9790 N 0 0 0 0 0 0 7.4579 -1.0507 0.2039 H 0 0 0 0 0 0 8.5533 0.3079 0.4821 H 0 0 0 0 0 0 7.3376 -0.0985 1.6986 H 0 0 0 0 0 0 4.4880 2.2917 -1.1178 H 0 0 0 0 0 0 2.0786 1.7992 -1.0039 H 0 0 0 0 0 0 2.9174 -1.7403 1.3291 H 0 0 0 0 0 0 5.3077 -1.2587 1.2196 H 0 0 0 0 0 0 0.3326 0.3895 -0.2175 H 0 0 0 0 0 0 0.6236 -2.2861 0.4596 H 0 0 0 0 0 0 0.4920 -1.3276 1.9314 H 0 0 0 0 0 0 -1.6632 -3.1980 1.4507 H 0 0 0 0 0 0 -4.1398 -2.9595 1.0837 H 0 0 0 0 0 0 -7.3148 1.2283 -1.2451 H 0 0 0 0 0 0 -7.5720 -0.3622 -0.6089 H 0 0 0 0 0 0 -1.8962 2.1990 -0.6129 H 0 0 0 0 0 0 -3.2678 3.1555 -1.0321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03814923 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -88.8675 > 9.63053e-05 > 1 $$$$ ZINC03814979 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.7526 -1.3771 -1.3053 C 0 0 0 0 0 0 1.4636 -0.1902 -0.6526 C 0 0 0 0 0 0 0.7703 1.0350 -0.4900 C 0 0 0 0 0 0 1.4655 2.1128 0.0760 C 0 0 0 0 0 0 2.7387 2.0493 0.4800 N 0 0 0 0 0 0 3.4096 0.8932 0.3532 C 0 0 0 0 0 0 2.8194 -0.2546 -0.1981 C 0 0 0 0 0 0 3.6666 -1.3914 -0.2507 C 0 0 0 0 0 0 4.9272 -1.3664 0.1783 N 0 0 0 0 0 0 5.3466 -0.2218 0.6683 C 0 0 0 0 0 0 4.6814 0.9009 0.7827 N 0 0 0 0 0 0 6.6334 -0.2006 1.1139 N 0 0 0 0 0 0 3.3202 -2.5979 -0.7152 N 0 0 0 0 0 0 -0.6730 1.2553 -0.9205 C 0 0 0 0 0 0 -1.6315 0.5323 -0.1006 N 0 0 0 0 0 0 -2.9644 0.4510 -0.2802 C 0 0 0 0 0 0 -3.6063 1.0698 -1.3745 C 0 0 0 0 0 0 -5.0008 0.9609 -1.5285 C 0 0 0 0 0 0 -5.7647 0.2353 -0.5945 C 0 0 0 0 0 0 -5.1349 -0.3913 0.5089 C 0 0 0 0 0 0 -3.7369 -0.2738 0.6510 C 0 0 0 0 0 0 -5.8007 -1.1209 1.4702 O 0 0 0 0 0 0 -7.2110 -1.2461 1.3600 C 0 0 0 0 0 0 1.3147 -1.7311 -2.1698 H 0 0 0 0 0 0 0.6353 -2.1909 -0.5900 H 0 0 0 0 0 0 -0.2441 -1.1481 -1.6751 H 0 0 0 0 0 0 0.9817 3.0687 0.2137 H 0 0 0 0 0 0 7.2311 -0.9596 0.8324 H 0 0 0 0 0 0 7.0411 0.7031 1.2890 H 0 0 0 0 0 0 2.3530 -2.8505 -0.8216 H 0 0 0 0 0 0 3.9712 -3.3516 -0.5541 H 0 0 0 0 0 0 -0.7811 0.9724 -1.9685 H 0 0 0 0 0 0 -0.9098 2.3197 -0.8708 H 0 0 0 0 0 0 -1.2614 0.1181 0.7436 H 0 0 0 0 0 0 -3.0454 1.6331 -2.1048 H 0 0 0 0 0 0 -5.4866 1.4370 -2.3673 H 0 0 0 0 0 0 -6.8314 0.1748 -0.7474 H 0 0 0 0 0 0 -3.2635 -0.7540 1.4944 H 0 0 0 0 0 0 -7.4953 -1.7538 0.4374 H 0 0 0 0 0 0 -7.7024 -0.2732 1.4046 H 0 0 0 0 0 0 -7.5852 -1.8421 2.1923 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 14 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 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 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03814979 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -134.295 > 8.88506e-05 > 1 $$$$ ZINC03814978 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.4502 0.5393 1.8685 C 0 0 0 0 0 0 1.1416 -0.2287 0.7404 C 0 0 0 0 0 0 0.4270 -1.2315 0.0394 C 0 0 0 0 0 0 1.1040 -1.9424 -0.9612 C 0 0 0 0 0 0 2.3802 -1.7252 -1.2971 N 0 0 0 0 0 0 3.0715 -0.7680 -0.6577 C 0 0 0 0 0 0 2.4993 0.0137 0.3575 C 0 0 0 0 0 0 3.3637 0.9914 0.9138 C 0 0 0 0 0 0 4.6250 1.1442 0.5133 N 0 0 0 0 0 0 5.0309 0.3301 -0.4346 C 0 0 0 0 0 0 4.3442 -0.6002 -1.0505 N 0 0 0 0 0 0 6.3231 0.4822 -0.8374 N 0 0 0 0 0 0 3.0324 1.8675 1.8701 N 0 0 0 0 0 0 -1.0230 -1.5962 0.3261 C 0 0 0 0 0 0 -1.9605 -0.5495 -0.0420 N 0 0 0 0 0 0 -3.2922 -0.5169 0.1427 C 0 0 0 0 0 0 -3.9769 -1.5564 0.8087 C 0 0 0 0 0 0 -5.3713 -1.4860 0.9822 C 0 0 0 0 0 0 -6.0846 -0.3775 0.4912 C 0 0 0 0 0 0 -5.4049 0.6613 -0.1737 C 0 0 0 0 0 0 -4.0001 0.6016 -0.3549 C 0 0 0 0 0 0 -3.2628 1.5800 -0.9947 O 0 0 0 0 0 0 -3.9536 2.6978 -1.5319 C 0 0 0 0 0 0 0.3340 1.5888 1.5984 H 0 0 0 0 0 0 -0.5446 0.1714 2.1089 H 0 0 0 0 0 0 1.0236 0.4614 2.7923 H 0 0 0 0 0 0 0.6025 -2.7193 -1.5194 H 0 0 0 0 0 0 6.8072 1.3148 -0.5464 H 0 0 0 0 0 0 6.5975 0.0242 -1.6909 H 0 0 0 0 0 0 3.7017 2.5847 2.1045 H 0 0 0 0 0 0 2.0757 2.0229 2.1370 H 0 0 0 0 0 0 -1.2867 -2.5030 -0.2209 H 0 0 0 0 0 0 -1.1284 -1.8412 1.3839 H 0 0 0 0 0 0 -1.6077 0.2323 -0.5806 H 0 0 0 0 0 0 -3.4457 -2.4146 1.1909 H 0 0 0 0 0 0 -5.8923 -2.2835 1.4918 H 0 0 0 0 0 0 -7.1556 -0.3232 0.6241 H 0 0 0 0 0 0 -5.9859 1.4948 -0.5359 H 0 0 0 0 0 0 -4.6792 2.3930 -2.2872 H 0 0 0 0 0 0 -4.4600 3.2664 -0.7508 H 0 0 0 0 0 0 -3.2386 3.3649 -2.0132 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 14 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 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 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03814978 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.366 > 8.56031e-05 > 1 $$$$ ZINC03814977 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.3680 -2.3846 -0.4477 C 0 0 0 0 0 0 -1.5053 -1.1283 0.4112 C 0 0 0 0 0 0 -0.6709 -0.9685 1.5450 C 0 0 0 0 0 0 -0.9042 0.1360 2.3753 C 0 0 0 0 0 0 -1.8419 1.0606 2.1460 N 0 0 0 0 0 0 -2.6072 0.9568 1.0474 C 0 0 0 0 0 0 -2.4663 -0.1029 0.1393 C 0 0 0 0 0 0 -3.3223 -0.0362 -0.9893 C 0 0 0 0 0 0 -4.2189 0.9352 -1.1528 N 0 0 0 0 0 0 -4.2623 1.8439 -0.2046 C 0 0 0 0 0 0 -3.5140 1.9301 0.8676 N 0 0 0 0 0 0 -5.1860 2.8314 -0.3678 N 0 0 0 0 0 0 -3.3151 -0.8913 -2.0187 N 0 0 0 0 0 0 0.4562 -1.9295 1.9277 C 0 0 0 0 0 0 1.4929 -2.1518 0.9127 N 0 0 0 0 0 0 1.9495 -3.5366 0.8153 C 0 0 0 0 0 0 2.0475 -1.1734 0.1530 C 0 0 0 0 0 0 2.1612 0.1514 0.6354 C 0 0 0 0 0 0 2.7312 1.1625 -0.1619 C 0 0 0 0 0 0 3.2012 0.8605 -1.4522 C 0 0 0 0 0 0 3.1030 -0.4538 -1.9425 C 0 0 0 0 0 0 2.5320 -1.4639 -1.1442 C 0 0 0 0 0 0 3.8986 2.0972 -2.4304 Cl 0 0 0 0 0 0 -0.8410 -2.1608 -1.3752 H 0 0 0 0 0 0 -0.8242 -3.1801 0.0554 H 0 0 0 0 0 0 -2.3425 -2.8171 -0.6721 H 0 0 0 0 0 0 -0.3079 0.2941 3.2618 H 0 0 0 0 0 0 -5.6224 2.9183 -1.2702 H 0 0 0 0 0 0 -5.1037 3.6438 0.2212 H 0 0 0 0 0 0 -3.8569 -0.6182 -2.8247 H 0 0 0 0 0 0 -2.4924 -1.4404 -2.2003 H 0 0 0 0 0 0 0.9487 -1.5701 2.8326 H 0 0 0 0 0 0 -0.0091 -2.8757 2.2083 H 0 0 0 0 0 0 1.4148 -4.0652 0.0257 H 0 0 0 0 0 0 3.0166 -3.5798 0.5919 H 0 0 0 0 0 0 1.7973 -4.0784 1.7498 H 0 0 0 0 0 0 1.8206 0.4075 1.6260 H 0 0 0 0 0 0 2.8092 2.1705 0.2175 H 0 0 0 0 0 0 3.4640 -0.6859 -2.9332 H 0 0 0 0 0 0 2.4579 -2.4615 -1.5493 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 14 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 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 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03814977 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -144.841 > 6.89407e-05 > 1 $$$$ ZINC03814930 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.0131 1.4219 -2.1947 C 0 0 0 0 0 0 1.8190 1.0357 -0.7982 N 0 0 0 0 0 0 0.5526 1.5195 -0.2364 C 0 0 0 0 0 0 -0.6308 0.5560 -0.3011 C 0 0 0 0 0 0 -0.6420 -0.5545 -1.1705 C 0 0 0 0 0 0 -1.7624 -1.4088 -1.1738 C 0 0 0 0 0 0 -2.8425 -1.1391 -0.3106 C 0 0 0 0 0 0 -2.7292 0.0043 0.5342 C 0 0 0 0 0 0 -1.6525 0.8314 0.5332 N 0 0 0 0 0 0 -3.8397 0.2200 1.3809 C 0 0 0 0 0 0 -4.9284 -0.5670 1.3838 N 0 0 0 0 0 0 -4.8984 -1.5902 0.5441 C 0 0 0 0 0 0 -3.9336 -1.9330 -0.2916 N 0 0 0 0 0 0 -5.9896 -2.3924 0.5381 N 0 0 0 0 0 0 -3.8528 1.2580 2.2276 N 0 0 0 0 0 0 2.7083 0.2805 -0.0897 C 0 0 0 0 0 0 2.2311 -0.5589 0.9483 C 0 0 0 0 0 0 3.1010 -1.3665 1.6999 C 0 0 0 0 0 0 4.4770 -1.3472 1.4316 C 0 0 0 0 0 0 4.9778 -0.5123 0.4186 C 0 0 0 0 0 0 4.1138 0.3139 -0.3477 C 0 0 0 0 0 0 4.5989 1.1711 -1.3185 O 0 0 0 0 0 0 5.9989 1.2459 -1.5421 C 0 0 0 0 0 0 1.0622 1.5489 -2.7139 H 0 0 0 0 0 0 2.5589 2.3641 -2.2581 H 0 0 0 0 0 0 2.5771 0.6611 -2.7361 H 0 0 0 0 0 0 0.7166 1.7924 0.8074 H 0 0 0 0 0 0 0.2583 2.4455 -0.7320 H 0 0 0 0 0 0 0.2037 -0.7481 -1.8138 H 0 0 0 0 0 0 -1.8025 -2.2668 -1.8272 H 0 0 0 0 0 0 -6.6217 -2.3034 1.3162 H 0 0 0 0 0 0 -5.8897 -3.2897 0.0943 H 0 0 0 0 0 0 -3.1222 1.9351 2.0551 H 0 0 0 0 0 0 -4.7439 1.5989 2.5455 H 0 0 0 0 0 0 1.1803 -0.6156 1.1841 H 0 0 0 0 0 0 2.7080 -2.0024 2.4800 H 0 0 0 0 0 0 5.1501 -1.9671 2.0062 H 0 0 0 0 0 0 6.0436 -0.5218 0.2558 H 0 0 0 0 0 0 6.5304 1.5707 -0.6466 H 0 0 0 0 0 0 6.4013 0.2898 -1.8793 H 0 0 0 0 0 0 6.1970 1.9787 -2.3242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 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 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03814930 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -68.165 > 0.000186138 > 1 $$$$ ZINC03815013 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.2506 -1.0850 1.8293 C 0 0 0 0 0 0 -5.4023 -0.4235 0.7625 C 0 0 0 0 0 0 -6.0027 0.3998 -0.2096 C 0 0 0 0 0 0 -5.2118 1.0089 -1.2011 C 0 0 0 0 0 0 -3.8168 0.8011 -1.2317 C 0 0 0 0 0 0 -3.2081 -0.0272 -0.2585 C 0 0 0 0 0 0 -4.0091 -0.6358 0.7345 C 0 0 0 0 0 0 -1.8750 -0.2200 -0.2952 N 0 0 0 0 0 0 -1.0698 -1.0393 0.5946 C 0 0 0 0 0 0 0.4224 -0.9312 0.3151 C 0 0 0 0 0 0 1.0706 -2.0329 -0.2601 C 0 0 0 0 0 0 2.3765 -2.0629 -0.5470 N 0 0 0 0 0 0 3.1327 -0.9882 -0.2715 C 0 0 0 0 0 0 2.5980 0.1698 0.3142 C 0 0 0 0 0 0 1.2009 0.2119 0.6229 C 0 0 0 0 0 0 0.5315 1.4298 1.2625 C 0 0 0 0 0 0 3.5364 1.2098 0.5386 C 0 0 0 0 0 0 4.8231 1.0968 0.2135 N 0 0 0 0 0 0 5.1832 -0.0461 -0.3251 C 0 0 0 0 0 0 4.4327 -1.0864 -0.5913 N 0 0 0 0 0 0 6.5009 -0.1629 -0.6488 N 0 0 0 0 0 0 3.2615 2.4005 1.0847 N 0 0 0 0 0 0 -2.9908 1.4740 -2.3154 C 0 0 0 0 0 0 -6.5347 -2.0893 1.5143 H 0 0 0 0 0 0 -5.7027 -1.1610 2.7690 H 0 0 0 0 0 0 -7.1602 -0.5136 2.0168 H 0 0 0 0 0 0 -7.0703 0.5670 -0.2008 H 0 0 0 0 0 0 -5.6854 1.6378 -1.9405 H 0 0 0 0 0 0 -3.5654 -1.2734 1.4836 H 0 0 0 0 0 0 -1.3865 0.2046 -1.0693 H 0 0 0 0 0 0 -1.3864 -2.0786 0.4900 H 0 0 0 0 0 0 -1.2616 -0.7692 1.6340 H 0 0 0 0 0 0 0.5189 -2.9276 -0.5091 H 0 0 0 0 0 0 0.6507 2.3070 0.6262 H 0 0 0 0 0 0 -0.5388 1.3179 1.4202 H 0 0 0 0 0 0 0.9627 1.6306 2.2430 H 0 0 0 0 0 0 7.0467 0.6821 -0.6730 H 0 0 0 0 0 0 6.7578 -0.9284 -1.2502 H 0 0 0 0 0 0 4.0447 2.9940 1.3135 H 0 0 0 0 0 0 2.4080 2.5567 1.5920 H 0 0 0 0 0 0 -2.4916 0.7249 -2.9305 H 0 0 0 0 0 0 -3.6123 2.0856 -2.9695 H 0 0 0 0 0 0 -2.2350 2.1208 -1.8693 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 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03815013 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -146.107 > 0.000140044 > 1 $$$$ ZINC03814916 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.9737 -0.1703 -2.0211 C 0 0 0 0 0 0 1.3710 0.1292 -0.6470 N 0 0 0 0 0 0 0.4324 0.9627 0.1083 C 0 0 0 0 0 0 -0.9754 0.3927 0.2214 C 0 0 0 0 0 0 -1.1806 -0.9738 0.4936 C 0 0 0 0 0 0 -2.5002 -1.4604 0.5780 C 0 0 0 0 0 0 -3.5790 -0.5731 0.3918 C 0 0 0 0 0 0 -3.2606 0.7917 0.1250 C 0 0 0 0 0 0 -1.9892 1.2604 0.0355 N 0 0 0 0 0 0 -4.3833 1.6318 -0.0507 C 0 0 0 0 0 0 -5.6507 1.1902 0.0053 N 0 0 0 0 0 0 -5.7972 -0.1015 0.2567 C 0 0 0 0 0 0 -4.8553 -1.0060 0.4599 N 0 0 0 0 0 0 -7.0704 -0.5594 0.3168 N 0 0 0 0 0 0 -4.2183 2.9371 -0.3026 N 0 0 0 0 0 0 2.6214 -0.1340 -0.1983 C 0 0 0 0 0 0 3.4044 0.9199 0.3266 C 0 0 0 0 0 0 4.7131 0.6849 0.7890 C 0 0 0 0 0 0 5.2562 -0.6108 0.7362 C 0 0 0 0 0 0 4.4855 -1.6709 0.2239 C 0 0 0 0 0 0 3.1746 -1.4432 -0.2400 C 0 0 0 0 0 0 2.2671 -2.8041 -0.8051 Cl 0 0 0 0 0 0 5.6522 1.9869 1.4181 Cl 0 0 0 0 0 0 1.8396 -0.3910 -2.6471 H 0 0 0 0 0 0 0.4478 0.6735 -2.4706 H 0 0 0 0 0 0 0.3082 -1.0342 -2.0506 H 0 0 0 0 0 0 0.7978 1.1152 1.1247 H 0 0 0 0 0 0 0.3854 1.9503 -0.3532 H 0 0 0 0 0 0 -0.3316 -1.6314 0.6162 H 0 0 0 0 0 0 -2.6944 -2.5034 0.7768 H 0 0 0 0 0 0 -7.7966 0.1314 0.4078 H 0 0 0 0 0 0 -7.2068 -1.4644 0.7346 H 0 0 0 0 0 0 -3.2695 3.1899 -0.5428 H 0 0 0 0 0 0 -4.9662 3.4285 -0.7617 H 0 0 0 0 0 0 3.0142 1.9259 0.3632 H 0 0 0 0 0 0 6.2604 -0.7907 1.0920 H 0 0 0 0 0 0 4.8967 -2.6689 0.1925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 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 18 23 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 M END > ZINC03814916 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -66.2777 > 5.03083e-05 > 1 $$$$ ZINC03814911 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.2202 -1.1254 0.3088 C 0 0 0 0 0 0 6.3465 -0.0082 0.3603 O 0 0 0 0 0 0 4.9900 -0.2254 0.2337 C 0 0 0 0 0 0 4.4155 -1.5083 0.0563 C 0 0 0 0 0 0 3.0227 -1.6594 -0.0661 C 0 0 0 0 0 0 2.1809 -0.5314 -0.0124 C 0 0 0 0 0 0 2.7467 0.7463 0.1632 C 0 0 0 0 0 0 4.1499 0.9107 0.2868 C 0 0 0 0 0 0 4.7644 2.1349 0.4602 O 0 0 0 0 0 0 3.9556 3.3006 0.4962 C 0 0 0 0 0 0 0.8463 -0.6466 -0.1253 N 0 0 0 0 0 0 0.0350 -1.8360 -0.3101 C 0 0 0 0 0 0 -1.4509 -1.5083 -0.3990 C 0 0 0 0 0 0 -2.3722 -2.4829 -0.8211 C 0 0 0 0 0 0 -3.7367 -2.1379 -0.9007 C 0 0 0 0 0 0 -4.1473 -0.8343 -0.5569 C 0 0 0 0 0 0 -3.1342 0.0793 -0.1411 C 0 0 0 0 0 0 -1.8194 -0.2496 -0.0608 N 0 0 0 0 0 0 -3.6092 1.3669 0.1969 C 0 0 0 0 0 0 -4.9067 1.7105 0.1457 N 0 0 0 0 0 0 -5.7351 0.7647 -0.2694 C 0 0 0 0 0 0 -5.4473 -0.4782 -0.6150 N 0 0 0 0 0 0 -7.0453 1.1016 -0.3355 N 0 0 0 0 0 0 -2.7600 2.3144 0.6168 N 0 0 0 0 0 0 7.1503 -1.6426 -0.6490 H 0 0 0 0 0 0 8.2482 -0.7816 0.4225 H 0 0 0 0 0 0 7.0169 -1.8284 1.1176 H 0 0 0 0 0 0 5.0236 -2.3974 0.0104 H 0 0 0 0 0 0 2.6165 -2.6502 -0.2001 H 0 0 0 0 0 0 2.0861 1.5976 0.2005 H 0 0 0 0 0 0 3.4036 3.4323 -0.4354 H 0 0 0 0 0 0 3.2562 3.2750 1.3328 H 0 0 0 0 0 0 4.5929 4.1750 0.6271 H 0 0 0 0 0 0 0.2435 0.1688 -0.0560 H 0 0 0 0 0 0 0.3425 -2.3465 -1.2236 H 0 0 0 0 0 0 0.1955 -2.5211 0.5232 H 0 0 0 0 0 0 -2.0397 -3.4759 -1.0841 H 0 0 0 0 0 0 -4.4737 -2.8584 -1.2218 H 0 0 0 0 0 0 -7.3283 1.9601 0.1067 H 0 0 0 0 0 0 -7.7126 0.3564 -0.4426 H 0 0 0 0 0 0 -1.8453 1.9685 0.8685 H 0 0 0 0 0 0 -3.1338 3.0834 1.1467 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 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 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03814911 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -84.4969 > 8.90682e-05 > 1 $$$$ ZINC00007486 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.5167 2.0391 -2.1520 C 0 0 0 0 0 0 -3.3954 1.1844 -1.2536 C 0 0 0 0 0 0 -4.7861 1.4138 -1.2300 C 0 0 0 0 0 0 -5.6264 0.6396 -0.4084 C 0 0 0 0 0 0 -5.0832 -0.3823 0.4066 C 0 0 0 0 0 0 -3.6923 -0.6062 0.3778 C 0 0 0 0 0 0 -2.8403 0.1660 -0.4441 C 0 0 0 0 0 0 -1.5092 -0.0475 -0.4706 N 0 0 0 0 0 0 -0.7576 -1.0537 0.2607 C 0 0 0 0 0 0 0.7464 -0.9320 0.0623 C 0 0 0 0 0 0 1.3940 -1.9051 -0.7114 C 0 0 0 0 0 0 2.7091 -1.9100 -0.9542 N 0 0 0 0 0 0 3.4761 -0.9410 -0.4293 C 0 0 0 0 0 0 2.9428 0.0802 0.3724 C 0 0 0 0 0 0 1.5356 0.0968 0.6335 C 0 0 0 0 0 0 0.8662 1.1711 1.4927 C 0 0 0 0 0 0 3.8934 1.0198 0.8479 C 0 0 0 0 0 0 5.1891 0.9425 0.5495 N 0 0 0 0 0 0 5.5462 -0.0683 -0.2101 C 0 0 0 0 0 0 4.7853 -1.0056 -0.7187 N 0 0 0 0 0 0 6.8728 -0.1506 -0.5069 N 0 0 0 0 0 0 3.6224 2.0720 1.6297 N 0 0 0 0 0 0 -5.8287 -1.1878 1.2408 O 0 0 0 0 0 0 -7.2345 -0.9917 1.2818 C 0 0 0 0 0 0 -2.0043 1.4152 -2.8848 H 0 0 0 0 0 0 -3.1018 2.7819 -2.6942 H 0 0 0 0 0 0 -1.7693 2.5678 -1.5597 H 0 0 0 0 0 0 -5.2198 2.1885 -1.8449 H 0 0 0 0 0 0 -6.6846 0.8503 -0.4224 H 0 0 0 0 0 0 -3.2935 -1.3895 1.0035 H 0 0 0 0 0 0 -0.9794 0.5117 -1.1227 H 0 0 0 0 0 0 -1.0901 -2.0407 -0.0661 H 0 0 0 0 0 0 -0.9863 -0.9972 1.3259 H 0 0 0 0 0 0 0.8341 -2.7105 -1.1638 H 0 0 0 0 0 0 1.0374 2.1600 1.0668 H 0 0 0 0 0 0 -0.2129 1.0652 1.5769 H 0 0 0 0 0 0 1.2545 1.1417 2.5105 H 0 0 0 0 0 0 7.4370 0.6635 -0.3297 H 0 0 0 0 0 0 7.1375 -0.7774 -1.2490 H 0 0 0 0 0 0 4.4119 2.5699 2.0128 H 0 0 0 0 0 0 2.7614 2.1228 2.1458 H 0 0 0 0 0 0 -7.4871 0.0106 1.6302 H 0 0 0 0 0 0 -7.6893 -1.1613 0.3049 H 0 0 0 0 0 0 -7.6766 -1.7035 1.9787 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 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 23 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00007486 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.672 > 8.13937e-05 > 1 $$$$ ZINC03814908 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.4514 -1.2974 0.8024 C 0 0 0 0 0 0 6.7459 -0.1927 0.2557 O 0 0 0 0 0 0 5.3735 -0.2759 0.1667 C 0 0 0 0 0 0 4.6155 -1.3967 0.5823 C 0 0 0 0 0 0 3.2149 -1.3933 0.4531 C 0 0 0 0 0 0 2.5545 -0.2731 -0.0919 C 0 0 0 0 0 0 3.2929 0.8552 -0.5114 C 0 0 0 0 0 0 4.7033 0.8384 -0.3759 C 0 0 0 0 0 0 2.5788 1.9173 -1.0342 O 0 0 0 0 0 0 3.2980 3.0694 -1.4480 C 0 0 0 0 0 0 1.2190 -0.2373 -0.2284 N 0 0 0 0 0 0 0.2310 -1.2055 0.2163 C 0 0 0 0 0 0 -1.1780 -0.7989 -0.1732 C 0 0 0 0 0 0 -1.4677 -0.4181 -1.4971 C 0 0 0 0 0 0 -2.7806 -0.0154 -1.8146 C 0 0 0 0 0 0 -3.7641 0.0019 -0.8052 C 0 0 0 0 0 0 -3.3614 -0.4004 0.5029 C 0 0 0 0 0 0 -2.0956 -0.7824 0.8112 N 0 0 0 0 0 0 -4.3896 -0.3598 1.4714 C 0 0 0 0 0 0 -5.6431 0.0400 1.1994 N 0 0 0 0 0 0 -5.8768 0.3773 -0.0595 C 0 0 0 0 0 0 -5.0281 0.3914 -1.0726 N 0 0 0 0 0 0 -7.1395 0.7727 -0.3494 N 0 0 0 0 0 0 -4.1376 -0.7111 2.7394 N 0 0 0 0 0 0 7.3037 -2.1992 0.2068 H 0 0 0 0 0 0 8.5188 -1.0764 0.8055 H 0 0 0 0 0 0 7.1523 -1.4910 1.8334 H 0 0 0 0 0 0 5.0829 -2.2728 1.0041 H 0 0 0 0 0 0 2.6596 -2.2599 0.7777 H 0 0 0 0 0 0 5.3058 1.6780 -0.6838 H 0 0 0 0 0 0 3.8406 3.5210 -0.6164 H 0 0 0 0 0 0 3.9967 2.8356 -2.2525 H 0 0 0 0 0 0 2.5977 3.8138 -1.8266 H 0 0 0 0 0 0 0.8486 0.6446 -0.5610 H 0 0 0 0 0 0 0.4439 -2.1802 -0.2238 H 0 0 0 0 0 0 0.2957 -1.3177 1.2998 H 0 0 0 0 0 0 -0.6914 -0.4393 -2.2485 H 0 0 0 0 0 0 -3.0422 0.2822 -2.8186 H 0 0 0 0 0 0 -7.7507 0.9749 0.4240 H 0 0 0 0 0 0 -7.2892 1.2337 -1.2310 H 0 0 0 0 0 0 -3.1548 -0.8124 2.9542 H 0 0 0 0 0 0 -4.7502 -0.3781 3.4638 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 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 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03814908 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -91.3802 > 6.97694e-05 > 1 $$$$ ZINC03814858 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.8742 -2.1422 -0.7774 C 0 0 0 0 0 0 -5.4614 -2.1676 -0.6366 O 0 0 0 0 0 0 -4.8182 -0.9953 -0.3031 C 0 0 0 0 0 0 -5.4747 0.2395 -0.0844 C 0 0 0 0 0 0 -4.7372 1.3906 0.2534 C 0 0 0 0 0 0 -3.3279 1.3340 0.3805 C 0 0 0 0 0 0 -2.6730 0.1017 0.1631 C 0 0 0 0 0 0 -3.4167 -1.0493 -0.1761 C 0 0 0 0 0 0 -1.3346 0.0709 0.2884 N 0 0 0 0 0 0 -0.4218 -1.0242 0.0072 C 0 0 0 0 0 0 1.0164 -0.6567 0.3204 C 0 0 0 0 0 0 1.3519 -0.1046 1.5711 C 0 0 0 0 0 0 2.6921 0.2573 1.8148 C 0 0 0 0 0 0 3.6570 0.0653 0.8054 C 0 0 0 0 0 0 3.2077 -0.4979 -0.4258 C 0 0 0 0 0 0 1.9158 -0.8409 -0.6638 N 0 0 0 0 0 0 4.2191 -0.6637 -1.3986 C 0 0 0 0 0 0 5.4992 -0.3073 -1.1991 N 0 0 0 0 0 0 5.7749 0.1953 -0.0056 C 0 0 0 0 0 0 4.9467 0.4104 1.0018 N 0 0 0 0 0 0 7.0641 0.5496 0.2121 N 0 0 0 0 0 0 3.9240 -1.1805 -2.5987 N 0 0 0 0 0 0 -2.5378 2.4196 0.7073 O 0 0 0 0 0 0 -3.1708 3.6733 0.9145 C 0 0 0 0 0 0 -7.2268 -3.1386 -1.0435 H 0 0 0 0 0 0 -7.3628 -1.8584 0.1557 H 0 0 0 0 0 0 -7.1837 -1.4606 -1.5707 H 0 0 0 0 0 0 -6.5464 0.3318 -0.1697 H 0 0 0 0 0 0 -5.2803 2.3089 0.4104 H 0 0 0 0 0 0 -2.9228 -1.9938 -0.3446 H 0 0 0 0 0 0 -0.9000 0.9690 0.4611 H 0 0 0 0 0 0 -0.6946 -1.8958 0.6032 H 0 0 0 0 0 0 -0.5099 -1.3095 -1.0424 H 0 0 0 0 0 0 0.5883 0.0332 2.3231 H 0 0 0 0 0 0 2.9888 0.6816 2.7618 H 0 0 0 0 0 0 7.6730 0.5969 -0.5876 H 0 0 0 0 0 0 7.2573 1.1234 1.0154 H 0 0 0 0 0 0 2.9336 -1.2564 -2.7876 H 0 0 0 0 0 0 4.5437 -1.0024 -3.3702 H 0 0 0 0 0 0 -3.8717 3.6330 1.7494 H 0 0 0 0 0 0 -2.4158 4.4217 1.1551 H 0 0 0 0 0 0 -3.6932 4.0094 0.0179 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 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 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 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 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03814858 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -86.2781 > 6.53678e-05 > 1 $$$$ ZINC03814829 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.5595 3.9770 0.1861 C 0 0 0 0 0 0 -1.2263 2.5853 0.4817 N 0 0 0 0 0 0 0.0200 2.3930 1.2292 C 0 0 0 0 0 0 1.0532 1.5088 0.5438 C 0 0 0 0 0 0 1.4372 1.7346 -0.7935 C 0 0 0 0 0 0 2.3593 0.9844 -1.4233 N 0 0 0 0 0 0 2.8927 -0.0428 -0.7225 C 0 0 0 0 0 0 2.4855 -0.2619 0.6369 C 0 0 0 0 0 0 1.5786 0.5137 1.2779 N 0 0 0 0 0 0 3.1077 -1.3640 1.2547 C 0 0 0 0 0 0 4.0002 -2.1626 0.6698 N 0 0 0 0 0 0 4.2889 -1.8315 -0.5869 C 0 0 0 0 0 0 3.8064 -0.8313 -1.3145 N 0 0 0 0 0 0 5.1789 -2.6030 -1.1965 N 0 0 0 0 0 0 2.8065 -1.6791 2.5230 N 0 0 0 0 0 0 -2.0149 1.5522 0.0723 C 0 0 0 0 0 0 -1.9283 0.2770 0.6824 C 0 0 0 0 0 0 -2.7514 -0.7854 0.2598 C 0 0 0 0 0 0 -3.6836 -0.6030 -0.7820 C 0 0 0 0 0 0 -3.7735 0.6628 -1.3964 C 0 0 0 0 0 0 -2.9512 1.7268 -0.9756 C 0 0 0 0 0 0 -4.5672 -1.7369 -1.2280 C 0 0 0 0 0 0 -5.3845 -1.5311 -2.1531 O 0 0 0 0 0 0 -4.4554 -2.8443 -0.6560 O 0 5 0 0 0 0 -2.6334 4.1441 0.2839 H 0 0 0 0 0 0 -1.0686 4.6743 0.8653 H 0 0 0 0 0 0 -1.2659 4.2306 -0.8332 H 0 0 0 0 0 0 0.5040 3.3492 1.4282 H 0 0 0 0 0 0 -0.2203 1.9781 2.2091 H 0 0 0 0 0 0 0.9896 2.5311 -1.3691 H 0 0 0 0 0 0 5.3026 -2.5024 -2.1905 H 0 0 0 0 0 0 5.4509 -3.4698 -0.7638 H 0 0 0 0 0 0 2.9522 -2.6374 2.7932 H 0 0 0 0 0 0 1.9592 -1.2419 2.8592 H 0 0 0 0 0 0 -1.2401 0.0843 1.4896 H 0 0 0 0 0 0 -2.6806 -1.7543 0.7329 H 0 0 0 0 0 0 -4.4848 0.8040 -2.1976 H 0 0 0 0 0 0 -3.0544 2.6709 -1.4854 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 16 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 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 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 1 24 -1 M END > ZINC03814829 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -51.0524 > 6.07913e-05 > 1 $$$$ ZINC03814886 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.8771 1.9240 -1.2271 C 0 0 0 0 0 0 5.4935 2.0430 -0.9311 O 0 0 0 0 0 0 4.8248 0.9253 -0.4801 C 0 0 0 0 0 0 5.4275 -0.3415 -0.2910 C 0 0 0 0 0 0 4.6675 -1.4318 0.1747 C 0 0 0 0 0 0 3.2890 -1.2814 0.4617 C 0 0 0 0 0 0 2.6876 -0.0174 0.2728 C 0 0 0 0 0 0 3.4537 1.0724 -0.1939 C 0 0 0 0 0 0 1.3764 0.1022 0.5518 N 0 0 0 0 0 0 0.5368 1.2833 0.4386 C 0 0 0 0 0 0 -0.9376 0.9698 0.7495 C 0 0 1 0 0 0 -1.7708 2.2612 0.8061 C 0 0 0 0 0 0 -3.2252 1.9872 1.2147 C 0 0 0 0 0 0 -3.8513 0.8628 0.4134 C 0 0 0 0 0 0 -3.0641 -0.0835 -0.2735 C 0 0 0 0 0 0 -3.7796 -1.0681 -0.9711 C 0 0 0 0 0 0 -5.1160 -1.1129 -0.9813 N 0 0 0 0 0 0 -5.7326 -0.1658 -0.2959 C 0 0 0 0 0 0 -5.1947 0.8136 0.4044 N 0 0 0 0 0 0 -7.0884 -0.2071 -0.3020 N 0 0 0 0 0 0 -3.1631 -2.0206 -1.6716 N 0 0 0 0 0 0 -1.5387 -0.0290 -0.2659 C 0 0 0 0 0 0 2.4796 -2.3035 0.9204 O 0 0 0 0 0 0 3.0612 -3.5829 1.1205 C 0 0 0 0 0 0 7.2557 2.8872 -1.5688 H 0 0 0 0 0 0 7.4507 1.6392 -0.3440 H 0 0 0 0 0 0 7.0537 1.1995 -2.0233 H 0 0 0 0 0 0 6.4741 -0.5048 -0.4961 H 0 0 0 0 0 0 5.1695 -2.3774 0.3036 H 0 0 0 0 0 0 2.9990 2.0401 -0.3385 H 0 0 0 0 0 0 0.9575 -0.7488 0.9070 H 0 0 0 0 0 0 0.9115 2.0380 1.1320 H 0 0 0 0 0 0 0.6284 1.7012 -0.5653 H 0 0 0 0 0 0 -0.9887 0.5187 1.7425 H 0 0 0 0 0 0 -1.3268 2.9771 1.4979 H 0 0 0 0 0 0 -1.7615 2.7319 -0.1779 H 0 0 0 0 0 0 -3.2700 1.7105 2.2682 H 0 0 0 0 0 0 -3.8228 2.8924 1.1015 H 0 0 0 0 0 0 -7.4989 -1.0783 -0.5902 H 0 0 0 0 0 0 -7.5458 0.3273 0.4159 H 0 0 0 0 0 0 -2.1935 -1.9050 -1.9139 H 0 0 0 0 0 0 -3.7315 -2.5681 -2.2973 H 0 0 0 0 0 0 -1.2226 0.2424 -1.2740 H 0 0 0 0 0 0 -1.1426 -1.0275 -0.0761 H 0 0 0 0 0 0 3.8541 -3.5479 1.8688 H 0 0 0 0 0 0 3.4581 -3.9905 0.1898 H 0 0 0 0 0 0 2.2980 -4.2719 1.4821 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 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 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC03814886 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 11_S_10_22_12_34 > -136.126 > 8.00216e-05 > 1 $$$$ ZINC03814834 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -8.5715 -0.4329 -0.2789 C 0 0 0 0 0 0 -7.1950 -0.1196 0.2916 C 0 0 0 0 0 0 -7.1065 0.3189 1.4347 O 0 0 0 0 0 0 -6.1546 -0.3691 -0.5224 N 0 0 0 0 0 0 -4.7631 -0.1839 -0.2929 C 0 0 0 0 0 0 -4.2352 0.6390 0.7307 C 0 0 0 0 0 0 -2.8430 0.7840 0.8824 C 0 0 0 0 0 0 -1.9570 0.1161 0.0110 C 0 0 0 0 0 0 -2.4797 -0.6944 -1.0148 C 0 0 0 0 0 0 -3.8716 -0.8402 -1.1675 C 0 0 0 0 0 0 -0.6239 0.2352 0.1313 N 0 0 0 0 0 0 0.1322 1.0032 1.1078 C 0 0 0 0 0 0 1.6404 0.8916 0.9245 C 0 0 0 0 0 0 2.5141 1.7116 1.6656 C 0 0 0 0 0 0 3.8506 1.6522 1.5375 N 0 0 0 0 0 0 4.3456 0.7562 0.6518 C 0 0 0 0 0 0 3.4430 -0.0740 -0.0948 C 0 0 0 0 0 0 2.0954 -0.0143 0.0358 N 0 0 0 0 0 0 4.0815 -0.9664 -0.9791 C 0 0 0 0 0 0 5.4003 -1.0702 -1.1357 N 0 0 0 0 0 0 6.1112 -0.2355 -0.3805 C 0 0 0 0 0 0 5.6760 0.6627 0.4956 N 0 0 0 0 0 0 7.4279 -0.3126 -0.5157 N 0 0 0 0 0 0 3.3536 -1.8022 -1.7342 N 0 0 0 0 0 0 -8.7498 0.1395 -1.1890 H 0 0 0 0 0 0 -8.6604 -1.4955 -0.5043 H 0 0 0 0 0 0 -9.3478 -0.1734 0.4418 H 0 0 0 0 0 0 -6.3955 -0.7848 -1.4072 H 0 0 0 0 0 0 -4.8769 1.1774 1.4113 H 0 0 0 0 0 0 -2.4744 1.4163 1.6753 H 0 0 0 0 0 0 -1.8185 -1.2112 -1.6945 H 0 0 0 0 0 0 -4.2443 -1.4685 -1.9627 H 0 0 0 0 0 0 -0.0161 -0.2715 -0.5019 H 0 0 0 0 0 0 -0.1533 2.0537 1.0380 H 0 0 0 0 0 0 -0.1230 0.6618 2.1120 H 0 0 0 0 0 0 2.1360 2.4328 2.3753 H 0 0 0 0 0 0 8.0303 0.3022 0.0071 H 0 0 0 0 0 0 7.8396 -0.9500 -1.1773 H 0 0 0 0 0 0 3.8111 -2.5801 -2.1809 H 0 0 0 0 0 0 2.3758 -1.8951 -1.5033 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 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03814834 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -69.5243 > 8.55291e-05 > 1 $$$$ ZINC03814855 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.7974 -2.4016 -0.1427 C 0 0 0 0 0 0 -2.0359 -1.0734 0.5744 C 0 0 0 0 0 0 -1.3129 -0.7838 1.7581 C 0 0 0 0 0 0 -1.6416 0.3883 2.4523 C 0 0 0 0 0 0 -2.5673 1.2633 2.0476 N 0 0 0 0 0 0 -3.2269 1.0344 0.9004 C 0 0 0 0 0 0 -2.9853 -0.1045 0.1179 C 0 0 0 0 0 0 -3.7370 -0.1703 -1.0830 C 0 0 0 0 0 0 -4.6299 0.7582 -1.4215 N 0 0 0 0 0 0 -4.7738 1.7543 -0.5768 C 0 0 0 0 0 0 -4.1279 1.9631 0.5441 N 0 0 0 0 0 0 -5.6939 2.6981 -0.9196 N 0 0 0 0 0 0 -3.6247 -1.1226 -2.0167 N 0 0 0 0 0 0 -0.2095 -1.6737 2.3328 C 0 0 0 0 0 0 0.9267 -1.9473 1.4447 N 0 0 0 0 0 0 1.4217 -3.3210 1.5078 C 0 0 0 0 0 0 1.5210 -1.0205 0.6508 C 0 0 0 0 0 0 1.5713 0.3403 1.0300 C 0 0 0 0 0 0 2.1802 1.2972 0.1962 C 0 0 0 0 0 0 2.7531 0.9085 -1.0285 C 0 0 0 0 0 0 2.7178 -0.4479 -1.4164 C 0 0 0 0 0 0 2.1084 -1.4015 -0.5778 C 0 0 0 0 0 0 3.4079 -0.9659 -2.9137 Cl 0 0 0 0 0 0 3.4910 2.1058 -2.0313 Cl 0 0 0 0 0 0 -1.2007 -2.2518 -1.0425 H 0 0 0 0 0 0 -1.2792 -3.1283 0.4776 H 0 0 0 0 0 0 -2.7399 -2.8829 -0.4018 H 0 0 0 0 0 0 -1.1336 0.6460 3.3698 H 0 0 0 0 0 0 -6.0506 2.6841 -1.8604 H 0 0 0 0 0 0 -5.6815 3.5655 -0.4085 H 0 0 0 0 0 0 -4.1016 -0.9515 -2.8891 H 0 0 0 0 0 0 -2.7915 -1.6834 -2.0650 H 0 0 0 0 0 0 0.1821 -1.2237 3.2465 H 0 0 0 0 0 0 -0.6782 -2.6071 2.6487 H 0 0 0 0 0 0 0.9673 -3.9327 0.7278 H 0 0 0 0 0 0 2.5045 -3.3520 1.3767 H 0 0 0 0 0 0 1.2037 -3.7836 2.4714 H 0 0 0 0 0 0 1.1503 0.6661 1.9685 H 0 0 0 0 0 0 2.2088 2.3340 0.4966 H 0 0 0 0 0 0 2.0846 -2.4298 -0.9035 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 M END > ZINC03814855 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -138.628 > 7.15553e-05 > 1 $$$$ ZINC03814867 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.7782 -2.3492 0.2772 C 0 0 0 0 0 0 5.4646 -2.4150 -0.2576 O 0 0 0 0 0 0 4.6910 -1.2744 -0.2357 C 0 0 0 0 0 0 3.3963 -1.3808 -0.7784 C 0 0 0 0 0 0 2.5318 -0.2702 -0.8017 C 0 0 0 0 0 0 2.9643 0.9613 -0.2735 C 0 0 0 0 0 0 4.2529 1.0976 0.2764 C 0 0 0 0 0 0 5.1154 -0.0282 0.2920 C 0 0 0 0 0 0 4.5855 2.3408 0.7698 O 0 0 0 0 0 0 5.8828 2.5242 1.3168 C 0 0 0 0 0 0 1.1401 -0.3964 -1.3810 C 0 0 0 0 0 0 0.1151 -0.1381 -0.3855 N 0 0 0 0 0 0 -1.2146 -0.1290 -0.5588 C 0 0 0 0 0 0 -1.8011 -0.3636 -1.8210 C 0 0 0 0 0 0 -3.1998 -0.3408 -1.9629 C 0 0 0 0 0 0 -4.0352 -0.0889 -0.8588 C 0 0 0 0 0 0 -3.4398 0.1395 0.4054 C 0 0 0 0 0 0 -2.0372 0.1238 0.5547 C 0 0 0 0 0 0 -4.3280 0.3830 1.4681 C 0 0 0 0 0 0 -5.6548 0.4031 1.2948 N 0 0 0 0 0 0 -6.0872 0.1733 0.0666 C 0 0 0 0 0 0 -5.3712 -0.0665 -1.0142 N 0 0 0 0 0 0 -7.4342 0.1871 -0.1069 N 0 0 0 0 0 0 -3.9172 0.6101 2.7227 N 0 0 0 0 0 0 6.7647 -2.0908 1.3369 H 0 0 0 0 0 0 7.2539 -3.3253 0.1827 H 0 0 0 0 0 0 7.3936 -1.6294 -0.2643 H 0 0 0 0 0 0 3.0685 -2.3299 -1.1769 H 0 0 0 0 0 0 2.3005 1.8139 -0.2908 H 0 0 0 0 0 0 6.1033 0.0641 0.7102 H 0 0 0 0 0 0 6.0457 1.8791 2.1812 H 0 0 0 0 0 0 6.6590 2.3379 0.5734 H 0 0 0 0 0 0 5.9890 3.5559 1.6517 H 0 0 0 0 0 0 1.0005 -1.3953 -1.7974 H 0 0 0 0 0 0 1.0405 0.3130 -2.2042 H 0 0 0 0 0 0 0.4756 0.0229 0.5445 H 0 0 0 0 0 0 -1.1921 -0.5596 -2.6902 H 0 0 0 0 0 0 -3.6524 -0.5167 -2.9254 H 0 0 0 0 0 0 -1.5966 0.3123 1.5207 H 0 0 0 0 0 0 -7.9835 0.5940 0.6315 H 0 0 0 0 0 0 -7.7703 0.2485 -1.0532 H 0 0 0 0 0 0 -4.6242 0.6239 3.4416 H 0 0 0 0 0 0 -2.9852 0.3641 3.0096 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 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 11 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03814867 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -148.588 > 0.000182009 > 1 $$$$ ZINC03815024 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.9200 2.1811 0.1958 C 0 0 0 0 0 0 5.5236 2.2229 -0.0591 O 0 0 0 0 0 0 4.8040 1.0535 0.0589 C 0 0 0 0 0 0 5.3656 -0.1947 0.4196 C 0 0 0 0 0 0 4.5543 -1.3416 0.5156 C 0 0 0 0 0 0 3.1645 -1.2672 0.2541 C 0 0 0 0 0 0 2.6033 -0.0215 -0.1040 C 0 0 0 0 0 0 3.4216 1.1251 -0.2003 C 0 0 0 0 0 0 1.2799 0.0206 -0.3485 N 0 0 0 0 0 0 0.5121 1.1141 -0.9200 C 0 0 0 0 0 0 -0.9858 0.8738 -0.8978 C 0 0 0 0 0 0 -1.6314 0.3740 0.2439 C 0 0 0 0 0 0 -3.0290 0.1948 0.2066 C 0 0 0 0 0 0 -3.7664 -0.3066 1.2908 C 0 0 0 0 0 0 -5.0865 -0.4755 1.2233 N 0 0 0 0 0 0 -5.6488 -0.1329 0.0805 C 0 0 0 0 0 0 -5.0729 0.3436 -1.0022 N 0 0 0 0 0 0 -3.7415 0.5161 -0.9482 C 0 0 0 0 0 0 -3.1191 1.0061 -2.0380 N 0 0 0 0 0 0 -1.7860 1.1822 -2.0100 C 0 0 0 0 0 0 -6.9993 -0.2962 0.0119 N 0 0 0 0 0 0 -3.2146 -0.6560 2.4610 N 0 0 0 0 0 0 2.3067 -2.3484 0.3243 O 0 0 0 0 0 0 2.8471 -3.6138 0.6738 C 0 0 0 0 0 0 7.3400 3.1778 0.0610 H 0 0 0 0 0 0 7.1291 1.8716 1.2207 H 0 0 0 0 0 0 7.4319 1.5117 -0.4968 H 0 0 0 0 0 0 6.4190 -0.3007 0.6278 H 0 0 0 0 0 0 5.0262 -2.2709 0.7925 H 0 0 0 0 0 0 3.0018 2.0805 -0.4740 H 0 0 0 0 0 0 0.8572 -0.9001 -0.3555 H 0 0 0 0 0 0 0.7135 2.0318 -0.3652 H 0 0 0 0 0 0 0.8442 1.2819 -1.9461 H 0 0 0 0 0 0 -1.0551 0.1333 1.1247 H 0 0 0 0 0 0 -1.3450 1.5812 -2.9117 H 0 0 0 0 0 0 -7.4202 -0.2508 -0.9015 H 0 0 0 0 0 0 -7.4323 -0.8617 0.7227 H 0 0 0 0 0 0 -2.2732 -0.4033 2.7105 H 0 0 0 0 0 0 -3.8356 -0.9041 3.2165 H 0 0 0 0 0 0 3.5939 -3.9425 -0.0503 H 0 0 0 0 0 0 3.2908 -3.5966 1.6701 H 0 0 0 0 0 0 2.0487 -4.3557 0.6823 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 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 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03815024 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -153.125 > 6.70952e-05 > 1 $$$$ ZINC03815015 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.9781 -2.5722 0.6602 C 0 0 0 0 0 0 -5.1762 -1.3222 0.3600 C 0 0 0 0 0 0 -5.8217 -0.0756 0.2484 C 0 0 0 0 0 0 -5.0766 1.0852 -0.0343 C 0 0 0 0 0 0 -3.6723 1.0147 -0.2110 C 0 0 0 0 0 0 -3.0308 -0.2401 -0.0994 C 0 0 0 0 0 0 -3.7807 -1.4024 0.1840 C 0 0 0 0 0 0 -1.6975 -0.2804 -0.2724 N 0 0 0 0 0 0 -0.8198 -1.4374 -0.2569 C 0 0 0 0 0 0 0.6531 -1.0760 -0.3906 C 0 0 0 0 0 0 1.3259 -1.4578 -1.5595 C 0 0 0 0 0 0 2.6201 -1.2111 -1.7896 N 0 0 0 0 0 0 3.3352 -0.5512 -0.8644 C 0 0 0 0 0 0 2.7697 -0.1125 0.3427 C 0 0 0 0 0 0 1.3918 -0.3948 0.6083 C 0 0 0 0 0 0 0.7034 -0.0005 1.9163 C 0 0 0 0 0 0 3.6607 0.5851 1.1980 C 0 0 0 0 0 0 4.9389 0.7931 0.8856 N 0 0 0 0 0 0 5.3351 0.3103 -0.2703 C 0 0 0 0 0 0 4.6253 -0.3323 -1.1645 N 0 0 0 0 0 0 6.6442 0.5167 -0.5847 N 0 0 0 0 0 0 3.3413 1.1201 2.3827 N 0 0 0 0 0 0 -2.8738 2.1082 -0.4890 O 0 0 0 0 0 0 -3.4980 3.3744 -0.6373 C 0 0 0 0 0 0 -6.2590 -3.0708 -0.2678 H 0 0 0 0 0 0 -5.3974 -3.2706 1.2635 H 0 0 0 0 0 0 -6.8885 -2.3313 1.2099 H 0 0 0 0 0 0 -6.8921 -0.0027 0.3779 H 0 0 0 0 0 0 -5.6087 2.0201 -0.1109 H 0 0 0 0 0 0 -3.2936 -2.3620 0.2668 H 0 0 0 0 0 0 -1.2958 0.6148 -0.5233 H 0 0 0 0 0 0 -1.1093 -2.1003 -1.0741 H 0 0 0 0 0 0 -0.9664 -2.0088 0.6607 H 0 0 0 0 0 0 0.8061 -1.9837 -2.3468 H 0 0 0 0 0 0 0.6402 1.0843 2.0008 H 0 0 0 0 0 0 -0.3126 -0.3765 2.0122 H 0 0 0 0 0 0 1.2470 -0.4022 2.7716 H 0 0 0 0 0 0 7.1567 1.1834 -0.0323 H 0 0 0 0 0 0 6.9223 0.3470 -1.5373 H 0 0 0 0 0 0 4.0346 1.6900 2.8432 H 0 0 0 0 0 0 2.3844 1.2373 2.6676 H 0 0 0 0 0 0 -4.2169 3.3711 -1.4578 H 0 0 0 0 0 0 -3.9980 3.6825 0.2819 H 0 0 0 0 0 0 -2.7406 4.1239 -0.8668 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 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 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03815015 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.023 > 0.000139073 > 1 $$$$ ZINC03815014 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.6137 0.8128 -2.4393 C 0 0 0 0 0 0 -3.4001 0.3659 -1.2179 C 0 0 0 0 0 0 -4.7999 0.5392 -1.1988 C 0 0 0 0 0 0 -5.5700 0.1409 -0.0896 C 0 0 0 0 0 0 -4.9142 -0.4429 1.0204 C 0 0 0 0 0 0 -3.5179 -0.6194 1.0099 C 0 0 0 0 0 0 -2.7513 -0.2181 -0.1054 C 0 0 0 0 0 0 -1.4145 -0.3797 -0.1281 N 0 0 0 0 0 0 -0.5700 -0.9647 0.8997 C 0 0 0 0 0 0 0.9131 -0.8836 0.5680 C 0 0 0 0 0 0 1.5830 -2.0682 0.2319 C 0 0 0 0 0 0 2.8837 -2.1282 -0.0726 N 0 0 0 0 0 0 3.6133 -1.0011 -0.0566 C 0 0 0 0 0 0 3.0554 0.2435 0.2749 C 0 0 0 0 0 0 1.6635 0.3179 0.6003 C 0 0 0 0 0 0 0.9707 1.6295 0.9747 C 0 0 0 0 0 0 3.9671 1.3301 0.2443 C 0 0 0 0 0 0 5.2504 1.1802 -0.0791 N 0 0 0 0 0 0 5.6341 -0.0437 -0.3636 C 0 0 0 0 0 0 4.9096 -1.1350 -0.3781 N 0 0 0 0 0 0 6.9486 -0.1961 -0.6853 N 0 0 0 0 0 0 3.6676 2.6044 0.5235 N 0 0 0 0 0 0 -6.9291 0.3520 -0.1661 O 0 0 0 0 0 0 -7.7325 -0.0490 0.9339 C 0 0 0 0 0 0 -2.1017 -0.0368 -2.8919 H 0 0 0 0 0 0 -3.2651 1.2530 -3.1945 H 0 0 0 0 0 0 -1.8711 1.5606 -2.1599 H 0 0 0 0 0 0 -5.3014 0.9843 -2.0453 H 0 0 0 0 0 0 -5.4585 -0.7652 1.8939 H 0 0 0 0 0 0 -3.0503 -1.0691 1.8720 H 0 0 0 0 0 0 -0.9494 -0.1179 -0.9850 H 0 0 0 0 0 0 -0.8574 -2.0093 1.0317 H 0 0 0 0 0 0 -0.7509 -0.4788 1.8596 H 0 0 0 0 0 0 1.0535 -3.0091 0.1973 H 0 0 0 0 0 0 1.0526 2.3488 0.1595 H 0 0 0 0 0 0 -0.0926 1.5287 1.1792 H 0 0 0 0 0 0 1.4141 2.0506 1.8768 H 0 0 0 0 0 0 7.4692 0.6361 -0.9061 H 0 0 0 0 0 0 7.2171 -1.0682 -1.1109 H 0 0 0 0 0 0 4.4371 3.2528 0.5969 H 0 0 0 0 0 0 2.8194 2.8477 1.0046 H 0 0 0 0 0 0 -7.4585 0.4866 1.8438 H 0 0 0 0 0 0 -8.7763 0.1797 0.7190 H 0 0 0 0 0 0 -7.6601 -1.1231 1.1098 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 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 23 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03815014 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -148.163 > 4.09802e-05 > 1 $$$$ ZINC03815008 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.6497 2.4001 -1.8174 C 0 0 0 0 0 0 -3.5968 1.4826 -1.0580 C 0 0 0 0 0 0 -4.9714 1.7892 -1.0513 C 0 0 0 0 0 0 -5.8748 0.9670 -0.3610 C 0 0 0 0 0 0 -5.4086 -0.1669 0.3254 C 0 0 0 0 0 0 -4.0299 -0.5003 0.3346 C 0 0 0 0 0 0 -3.1163 0.3403 -0.3672 C 0 0 0 0 0 0 -1.7843 0.1078 -0.4152 N 0 0 0 0 0 0 -0.9963 -0.9478 0.1986 C 0 0 0 0 0 0 0.4970 -0.7905 -0.0503 C 0 0 0 0 0 0 1.1192 -1.6858 -0.9308 C 0 0 0 0 0 0 2.4231 -1.6535 -1.2278 N 0 0 0 0 0 0 3.2026 -0.7236 -0.6531 C 0 0 0 0 0 0 2.6951 0.2182 0.2555 C 0 0 0 0 0 0 1.3001 0.1949 0.5749 C 0 0 0 0 0 0 0.6575 1.1824 1.5508 C 0 0 0 0 0 0 3.6565 1.1249 0.7711 C 0 0 0 0 0 0 4.9391 1.0900 0.4137 N 0 0 0 0 0 0 5.2724 0.1532 -0.4451 C 0 0 0 0 0 0 4.4991 -0.7463 -1.0010 N 0 0 0 0 0 0 6.5859 0.1135 -0.8029 N 0 0 0 0 0 0 3.4093 2.1017 1.6522 N 0 0 0 0 0 0 -3.5475 -1.6119 0.9992 O 0 0 0 0 0 0 -4.4613 -2.4651 1.6718 C 0 0 0 0 0 0 -2.1444 1.8505 -2.6121 H 0 0 0 0 0 0 -3.1813 3.2346 -2.2749 H 0 0 0 0 0 0 -1.8980 2.8127 -1.1439 H 0 0 0 0 0 0 -5.3412 2.6579 -1.5764 H 0 0 0 0 0 0 -6.9286 1.2053 -0.3580 H 0 0 0 0 0 0 -6.1402 -0.7685 0.8406 H 0 0 0 0 0 0 -1.2617 0.7396 -1.0001 H 0 0 0 0 0 0 -1.3313 -1.9085 -0.1965 H 0 0 0 0 0 0 -1.1780 -0.9813 1.2736 H 0 0 0 0 0 0 0.5468 -2.4560 -1.4269 H 0 0 0 0 0 0 0.8027 2.2066 1.2067 H 0 0 0 0 0 0 -0.4164 1.0565 1.6685 H 0 0 0 0 0 0 1.0871 1.0688 2.5458 H 0 0 0 0 0 0 7.1488 0.9174 -0.5808 H 0 0 0 0 0 0 6.8234 -0.4426 -1.6078 H 0 0 0 0 0 0 4.2110 2.5700 2.0468 H 0 0 0 0 0 0 2.5735 2.0890 2.2105 H 0 0 0 0 0 0 -3.9126 -3.2913 2.1236 H 0 0 0 0 0 0 -4.9820 -1.9399 2.4736 H 0 0 0 0 0 0 -5.1901 -2.8934 0.9824 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 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 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03815008 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.81 > 6.06471e-05 > 1 $$$$ ZINC03814998 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.9875 -2.7888 0.8149 C 0 0 0 0 0 0 -4.5905 -2.5551 0.7140 O 0 0 0 0 0 0 -4.1578 -1.2761 0.4330 C 0 0 0 0 0 0 -2.7653 -1.0866 0.3369 C 0 0 0 0 0 0 -2.2213 0.1811 0.0540 C 0 0 0 0 0 0 -3.0907 1.2761 -0.1357 C 0 0 0 0 0 0 -4.4876 1.1177 -0.0460 C 0 0 0 0 0 0 -5.0176 -0.1657 0.2398 C 0 0 0 0 0 0 -5.2522 2.2478 -0.2470 O 0 0 0 0 0 0 -6.6651 2.1302 -0.1666 C 0 0 0 0 0 0 -0.8839 0.3161 -0.0284 N 0 0 0 0 0 0 -0.1096 1.5151 -0.3070 C 0 0 0 0 0 0 1.3946 1.2733 -0.3196 C 0 0 0 0 0 0 2.2813 2.3030 -0.6915 C 0 0 0 0 0 0 3.6149 2.1392 -0.7191 N 0 0 0 0 0 0 4.0936 0.9221 -0.3698 C 0 0 0 0 0 0 3.1780 -0.1174 0.0075 C 0 0 0 0 0 0 1.8333 0.0494 0.0368 N 0 0 0 0 0 0 3.8004 -1.3344 0.3507 C 0 0 0 0 0 0 5.1160 -1.5443 0.3471 N 0 0 0 0 0 0 5.8399 -0.4913 -0.0259 C 0 0 0 0 0 0 5.4207 0.7177 -0.3814 N 0 0 0 0 0 0 7.1537 -0.6695 -0.0418 N 0 0 0 0 0 0 3.0595 -2.3884 0.7235 N 0 0 0 0 0 0 -6.4323 -2.2049 1.6218 H 0 0 0 0 0 0 -6.4985 -2.5620 -0.1218 H 0 0 0 0 0 0 -6.1604 -3.8418 1.0371 H 0 0 0 0 0 0 -2.1157 -1.9367 0.4845 H 0 0 0 0 0 0 -2.7012 2.2586 -0.3536 H 0 0 0 0 0 0 -6.0840 -0.2985 0.3110 H 0 0 0 0 0 0 -7.0515 1.4419 -0.9193 H 0 0 0 0 0 0 -6.9821 1.8006 0.8238 H 0 0 0 0 0 0 -7.1177 3.1048 -0.3491 H 0 0 0 0 0 0 -0.2898 -0.4921 0.1192 H 0 0 0 0 0 0 -0.4078 1.9186 -1.2757 H 0 0 0 0 0 0 -0.3344 2.2728 0.4450 H 0 0 0 0 0 0 1.9161 3.2793 -0.9742 H 0 0 0 0 0 0 7.7653 0.0753 -0.3337 H 0 0 0 0 0 0 7.5529 -1.5641 0.1905 H 0 0 0 0 0 0 3.5035 -3.1852 1.1499 H 0 0 0 0 0 0 2.0782 -2.2341 0.9007 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 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 11 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03814998 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -42.7716 > 0.000124455 > 1 $$$$ ZINC03814981 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 7.0642 -2.0761 -0.2784 C 0 0 0 0 0 0 6.5182 -0.7695 -0.1867 O 0 0 0 0 0 0 5.1603 -0.6353 0.0186 C 0 0 0 0 0 0 4.2730 -1.7345 0.1349 C 0 0 0 0 0 0 2.8977 -1.5264 0.3429 C 0 0 0 0 0 0 2.3887 -0.2180 0.4386 C 0 0 0 0 0 0 3.2642 0.8801 0.3236 C 0 0 0 0 0 0 4.6522 0.6813 0.1137 C 0 0 0 0 0 0 5.5607 1.7128 -0.0081 O 0 0 0 0 0 0 5.0908 3.0475 0.0991 C 0 0 0 0 0 0 0.9052 0.0094 0.6554 C 0 0 0 0 0 0 0.1480 0.1538 -0.6727 C 0 0 0 0 0 0 -1.3371 0.3846 -0.4658 C 0 0 0 0 0 0 -2.2302 -0.6906 -0.3476 C 0 0 0 0 0 0 -3.5962 -0.4094 -0.1525 C 0 0 0 0 0 0 -4.5745 -1.4085 -0.0219 C 0 0 0 0 0 0 -5.8622 -1.1128 0.1485 N 0 0 0 0 0 0 -6.1528 0.1728 0.1960 C 0 0 0 0 0 0 -5.3356 1.1979 0.0868 N 0 0 0 0 0 0 -4.0348 0.9135 -0.0898 C 0 0 0 0 0 0 -3.1701 1.9397 -0.2058 N 0 0 0 0 0 0 -1.8649 1.6827 -0.3885 C 0 0 0 0 0 0 -7.4672 0.4775 0.3810 N 0 0 0 0 0 0 -4.3022 -2.7202 -0.0603 N 0 0 0 0 0 0 6.9024 -2.6414 0.6403 H 0 0 0 0 0 0 6.6445 -2.6253 -1.1222 H 0 0 0 0 0 0 8.1404 -2.0044 -0.4353 H 0 0 0 0 0 0 4.6245 -2.7519 0.0672 H 0 0 0 0 0 0 2.2373 -2.3773 0.4274 H 0 0 0 0 0 0 2.8489 1.8728 0.3980 H 0 0 0 0 0 0 4.3709 3.2810 -0.6864 H 0 0 0 0 0 0 4.6388 3.2342 1.0741 H 0 0 0 0 0 0 5.9310 3.7330 -0.0106 H 0 0 0 0 0 0 0.4974 -0.8207 1.2340 H 0 0 0 0 0 0 0.7678 0.9022 1.2673 H 0 0 0 0 0 0 0.5624 0.9828 -1.2489 H 0 0 0 0 0 0 0.2901 -0.7396 -1.2826 H 0 0 0 0 0 0 -1.8720 -1.7071 -0.4080 H 0 0 0 0 0 0 -1.2220 2.5467 -0.4736 H 0 0 0 0 0 0 -7.7460 1.4296 0.2085 H 0 0 0 0 0 0 -8.1369 -0.2606 0.2419 H 0 0 0 0 0 0 -5.0586 -3.3553 0.1481 H 0 0 0 0 0 0 -3.3694 -3.0821 0.0380 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 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 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03814981 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -152.559 > 0.00011589 > 1 $$$$ ZINC03814975 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.1647 -2.3342 -0.4698 C 0 0 0 0 0 0 -1.2938 -1.1153 0.4427 C 0 0 0 0 0 0 -0.5412 -1.0640 1.6420 C 0 0 0 0 0 0 -0.7722 0.0106 2.5111 C 0 0 0 0 0 0 -1.6341 1.0022 2.2639 N 0 0 0 0 0 0 -2.3165 1.0008 1.1072 C 0 0 0 0 0 0 -2.1683 -0.0190 0.1560 C 0 0 0 0 0 0 -2.9268 0.1580 -1.0289 C 0 0 0 0 0 0 -3.7497 1.1905 -1.2058 N 0 0 0 0 0 0 -3.8141 2.0511 -0.2149 C 0 0 0 0 0 0 -3.1479 2.0370 0.9134 N 0 0 0 0 0 0 -4.6631 3.1013 -0.3925 N 0 0 0 0 0 0 -2.8868 -0.6421 -2.1009 N 0 0 0 0 0 0 0.4982 -2.1090 2.0527 C 0 0 0 0 0 0 1.5873 -2.3547 1.1000 N 0 0 0 0 0 0 1.9741 -3.7587 0.9808 C 0 0 0 0 0 0 2.2387 -1.3848 0.4081 C 0 0 0 0 0 0 2.3871 -0.0826 0.9356 C 0 0 0 0 0 0 3.0524 0.9231 0.2087 C 0 0 0 0 0 0 3.5940 0.6443 -1.0690 C 0 0 0 0 0 0 3.4574 -0.6556 -1.5905 C 0 0 0 0 0 0 2.7907 -1.6596 -0.8633 C 0 0 0 0 0 0 4.2565 1.5646 -1.8505 O 0 0 0 0 0 0 4.3823 2.8915 -1.3601 C 0 0 0 0 0 0 -0.5500 -2.1004 -1.3390 H 0 0 0 0 0 0 -0.7143 -3.1873 0.0313 H 0 0 0 0 0 0 -2.1420 -2.6903 -0.7938 H 0 0 0 0 0 0 -0.2366 0.0873 3.4457 H 0 0 0 0 0 0 -5.0261 3.2584 -1.3177 H 0 0 0 0 0 0 -4.5838 3.8752 0.2464 H 0 0 0 0 0 0 -3.3407 -0.2891 -2.9296 H 0 0 0 0 0 0 -2.0756 -1.2175 -2.2515 H 0 0 0 0 0 0 0.9487 -1.8190 3.0033 H 0 0 0 0 0 0 -0.0409 -3.0352 2.2579 H 0 0 0 0 0 0 1.4625 -4.2301 0.1413 H 0 0 0 0 0 0 3.0494 -3.8534 0.8213 H 0 0 0 0 0 0 1.7345 -4.3212 1.8841 H 0 0 0 0 0 0 1.9973 0.1609 1.9109 H 0 0 0 0 0 0 3.1338 1.9007 0.6573 H 0 0 0 0 0 0 3.8667 -0.8827 -2.5636 H 0 0 0 0 0 0 2.6962 -2.6393 -1.3055 H 0 0 0 0 0 0 3.4064 3.3509 -1.1974 H 0 0 0 0 0 0 4.9556 2.9207 -0.4325 H 0 0 0 0 0 0 4.9131 3.4975 -2.0942 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03814975 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -142.146 > 6.29648e-05 > 1 $$$$ ZINC03814974 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.0147 -2.7107 -0.7124 C 0 0 0 0 0 0 1.8541 -1.3110 -0.1151 C 0 0 0 0 0 0 0.6072 -0.9285 0.4405 C 0 0 0 0 0 0 0.5136 0.3574 0.9988 C 0 0 0 0 0 0 1.5198 1.2394 1.0209 N 0 0 0 0 0 0 2.7016 0.8998 0.4864 C 0 0 0 0 0 0 2.9234 -0.3598 -0.0910 C 0 0 0 0 0 0 4.2298 -0.5517 -0.6112 C 0 0 0 0 0 0 5.1693 0.3906 -0.5576 N 0 0 0 0 0 0 4.8209 1.5194 0.0172 C 0 0 0 0 0 0 3.6609 1.8377 0.5352 N 0 0 0 0 0 0 5.7857 2.4785 0.0800 N 0 0 0 0 0 0 4.6744 -1.6635 -1.2096 N 0 0 0 0 0 0 -0.6026 -1.8693 0.4523 C 0 0 0 0 0 0 -1.8722 -1.3112 0.9231 N 0 0 0 0 0 0 -2.1669 -1.6150 2.3228 C 0 0 0 0 0 0 -2.7092 -0.5688 0.1443 C 0 0 0 0 0 0 -2.2849 -0.0596 -1.1062 C 0 0 0 0 0 0 -3.1508 0.7109 -1.9035 C 0 0 0 0 0 0 -4.4598 0.9856 -1.4695 C 0 0 0 0 0 0 -4.9129 0.4868 -0.2252 C 0 0 0 0 0 0 -4.0322 -0.2822 0.5627 C 0 0 0 0 0 0 -6.1769 0.7014 0.2811 O 0 0 0 0 0 0 -7.0803 1.4886 -0.4810 C 0 0 0 0 0 0 2.2605 -2.6441 -1.7729 H 0 0 0 0 0 0 2.8027 -3.2551 -0.1922 H 0 0 0 0 0 0 1.1288 -3.3368 -0.6428 H 0 0 0 0 0 0 -0.4039 0.7090 1.4465 H 0 0 0 0 0 0 6.5955 2.3571 -0.5046 H 0 0 0 0 0 0 5.4871 3.4112 0.3139 H 0 0 0 0 0 0 4.1902 -2.5380 -1.1084 H 0 0 0 0 0 0 5.6629 -1.7105 -1.4063 H 0 0 0 0 0 0 -0.3463 -2.7454 1.0501 H 0 0 0 0 0 0 -0.7647 -2.2464 -0.5584 H 0 0 0 0 0 0 -2.9309 -2.3904 2.3930 H 0 0 0 0 0 0 -1.2841 -1.9622 2.8615 H 0 0 0 0 0 0 -2.5272 -0.7275 2.8450 H 0 0 0 0 0 0 -1.2851 -0.2363 -1.4722 H 0 0 0 0 0 0 -2.8059 1.0959 -2.8516 H 0 0 0 0 0 0 -5.0943 1.5805 -2.1084 H 0 0 0 0 0 0 -4.4080 -0.6558 1.5022 H 0 0 0 0 0 0 -7.2895 1.0308 -1.4487 H 0 0 0 0 0 0 -6.6983 2.4991 -0.6330 H 0 0 0 0 0 0 -8.0256 1.5714 0.0552 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03814974 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -133.667 > 7.07002e-05 > 1 $$$$ ZINC03814963 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.0170 2.4940 1.3955 C 0 0 0 0 0 0 4.6955 2.1930 0.9719 O 0 0 0 0 0 0 4.4310 0.9168 0.5259 C 0 0 0 0 0 0 5.3831 -0.1282 0.4835 C 0 0 0 0 0 0 5.0235 -1.4015 0.0032 C 0 0 0 0 0 0 3.7033 -1.6652 -0.4393 C 0 0 0 0 0 0 2.7460 -0.6247 -0.3815 C 0 0 0 0 0 0 3.1209 0.6537 0.0868 C 0 0 0 0 0 0 1.3185 -0.8625 -0.8495 C 0 0 0 0 0 0 0.3175 -0.1969 -0.0248 N 0 0 0 0 0 0 -1.0109 -0.1624 -0.2296 C 0 0 0 0 0 0 -1.8410 0.4868 0.6956 C 0 0 0 0 0 0 -3.2269 0.5065 0.4613 C 0 0 0 0 0 0 -4.1387 1.1295 1.3255 C 0 0 0 0 0 0 -5.4461 1.1464 1.0710 N 0 0 0 0 0 0 -5.8226 0.5329 -0.0340 C 0 0 0 0 0 0 -5.0698 -0.0837 -0.9196 N 0 0 0 0 0 0 -3.7492 -0.1042 -0.6776 C 0 0 0 0 0 0 -2.9542 -0.7270 -1.5662 N 0 0 0 0 0 0 -1.6298 -0.7557 -1.3478 C 0 0 0 0 0 0 -7.1599 0.5394 -0.2912 N 0 0 0 0 0 0 -3.7807 1.7529 2.4564 N 0 0 0 0 0 0 3.2963 -2.8887 -0.9302 O 0 0 0 0 0 0 4.2426 -3.9460 -0.9872 C 0 0 0 0 0 0 6.0664 3.5380 1.7046 H 0 0 0 0 0 0 6.3104 1.8831 2.2502 H 0 0 0 0 0 0 6.7362 2.3555 0.5870 H 0 0 0 0 0 0 6.4007 0.0216 0.8087 H 0 0 0 0 0 0 5.7878 -2.1623 -0.0166 H 0 0 0 0 0 0 2.3969 1.4548 0.1028 H 0 0 0 0 0 0 1.2414 -0.5127 -1.8800 H 0 0 0 0 0 0 1.1031 -1.9318 -0.8587 H 0 0 0 0 0 0 0.6855 0.1866 0.8349 H 0 0 0 0 0 0 -1.4218 0.9649 1.5671 H 0 0 0 0 0 0 -1.0523 -1.2727 -2.0994 H 0 0 0 0 0 0 -7.4508 0.2719 -1.2173 H 0 0 0 0 0 0 -7.7288 1.1831 0.2331 H 0 0 0 0 0 0 -2.8793 1.6247 2.8836 H 0 0 0 0 0 0 -4.5229 2.0768 3.0591 H 0 0 0 0 0 0 4.6194 -4.1981 0.0050 H 0 0 0 0 0 0 3.7620 -4.8364 -1.3921 H 0 0 0 0 0 0 5.0794 -3.6977 -1.6414 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 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 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03814963 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -170.476 > 0.000128971 > 1 $$$$ ZINC03814924 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.3614 3.0204 0.4921 C 0 0 0 0 0 0 -4.5341 1.6520 1.1419 C 0 0 0 0 0 0 -5.3754 1.5208 2.0293 O 0 0 0 0 0 0 -3.6652 0.5387 0.6620 C 0 0 0 0 0 0 -3.7856 -0.7368 1.2547 C 0 0 0 0 0 0 -2.9781 -1.8091 0.8282 C 0 0 0 0 0 0 -2.0255 -1.6373 -0.2031 C 0 0 0 0 0 0 -1.9135 -0.3585 -0.7986 C 0 0 0 0 0 0 -2.7188 0.7160 -0.3729 C 0 0 0 0 0 0 -1.2425 -2.6731 -0.6066 N 0 0 0 0 0 0 -1.6063 -4.0680 -0.3655 C 0 0 0 0 0 0 0.0482 -2.4892 -1.2835 C 0 0 0 0 0 0 1.0257 -1.5623 -0.5693 C 0 0 0 0 0 0 1.2215 -1.6535 0.8222 C 0 0 0 0 0 0 2.1118 -0.7564 1.4448 C 0 0 0 0 0 0 2.7845 0.2051 0.6648 C 0 0 0 0 0 0 2.5190 0.2080 -0.7369 C 0 0 0 0 0 0 1.6559 -0.6513 -1.3372 N 0 0 0 0 0 0 3.2239 1.1929 -1.4649 C 0 0 0 0 0 0 4.0610 2.0742 -0.8933 N 0 0 0 0 0 0 4.2084 1.9581 0.4173 C 0 0 0 0 0 0 3.6375 1.0855 1.2292 N 0 0 0 0 0 0 5.0500 2.8408 1.0061 N 0 0 0 0 0 0 3.0660 1.2961 -2.7912 N 0 0 0 0 0 0 -3.3430 3.3813 0.6325 H 0 0 0 0 0 0 -4.5777 2.9643 -0.5742 H 0 0 0 0 0 0 -5.0455 3.7383 0.9442 H 0 0 0 0 0 0 -4.5010 -0.8989 2.0492 H 0 0 0 0 0 0 -3.0971 -2.7615 1.3217 H 0 0 0 0 0 0 -1.2075 -0.1782 -1.5955 H 0 0 0 0 0 0 -2.5911 1.6718 -0.8583 H 0 0 0 0 0 0 -1.3101 -4.3724 0.6391 H 0 0 0 0 0 0 -2.6832 -4.2128 -0.4646 H 0 0 0 0 0 0 -1.1316 -4.7436 -1.0782 H 0 0 0 0 0 0 0.5575 -3.4446 -1.4122 H 0 0 0 0 0 0 -0.1354 -2.1147 -2.2916 H 0 0 0 0 0 0 0.6727 -2.3876 1.3935 H 0 0 0 0 0 0 2.2773 -0.7900 2.5108 H 0 0 0 0 0 0 5.6741 3.3453 0.3987 H 0 0 0 0 0 0 5.3551 2.6209 1.9393 H 0 0 0 0 0 0 2.2985 0.7554 -3.1655 H 0 0 0 0 0 0 3.3008 2.1648 -3.2403 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 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03814924 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -74.3219 > 7.61441e-05 > 1 $$$$ ZINC03814949 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.2875 -0.4794 1.8036 C 0 0 0 0 0 0 -1.9918 0.1426 0.5963 C 0 0 0 0 0 0 -1.2575 0.9684 -0.2907 C 0 0 0 0 0 0 -1.9439 1.5528 -1.3643 C 0 0 0 0 0 0 -3.2460 1.3672 -1.6063 N 0 0 0 0 0 0 -3.9577 0.5738 -0.7897 C 0 0 0 0 0 0 -3.3804 -0.0654 0.3183 C 0 0 0 0 0 0 -4.2728 -0.8719 1.0706 C 0 0 0 0 0 0 -5.5603 -1.0025 0.7552 N 0 0 0 0 0 0 -5.9627 -0.3444 -0.3083 C 0 0 0 0 0 0 -5.2570 0.4300 -1.0948 N 0 0 0 0 0 0 -7.2776 -0.4857 -0.6338 N 0 0 0 0 0 0 -3.9482 -1.5879 2.1539 N 0 0 0 0 0 0 0.2236 1.2798 -0.1278 C 0 0 0 0 0 0 1.0808 0.1354 -0.3919 N 0 0 0 0 0 0 2.4200 0.0689 -0.2473 C 0 0 0 0 0 0 3.1728 1.1562 0.2462 C 0 0 0 0 0 0 4.5711 1.0655 0.3906 C 0 0 0 0 0 0 5.2232 -0.1411 0.0323 C 0 0 0 0 0 0 4.4823 -1.2425 -0.4649 C 0 0 0 0 0 0 3.0853 -1.1218 -0.5984 C 0 0 0 0 0 0 5.0372 -2.4496 -0.8349 O 0 0 0 0 0 0 6.4445 -2.6072 -0.7285 C 0 0 0 0 0 0 5.2159 2.1816 0.8811 O 0 0 0 0 0 0 6.6271 2.1350 1.0320 C 0 0 0 0 0 0 -1.7933 -0.1982 2.7276 H 0 0 0 0 0 0 -1.2685 -1.5654 1.7154 H 0 0 0 0 0 0 -0.2538 -0.1640 1.9250 H 0 0 0 0 0 0 -1.4286 2.1958 -2.0627 H 0 0 0 0 0 0 -7.8861 -0.8742 0.0671 H 0 0 0 0 0 0 -7.6551 0.1675 -1.3005 H 0 0 0 0 0 0 -2.9886 -1.7966 2.3686 H 0 0 0 0 0 0 -4.6438 -2.2288 2.5048 H 0 0 0 0 0 0 0.5038 2.0857 -0.8087 H 0 0 0 0 0 0 0.4008 1.6627 0.8783 H 0 0 0 0 0 0 0.6268 -0.6635 -0.8125 H 0 0 0 0 0 0 2.6914 2.0817 0.5224 H 0 0 0 0 0 0 6.2918 -0.2218 0.1392 H 0 0 0 0 0 0 2.5285 -1.9658 -0.9779 H 0 0 0 0 0 0 6.7204 -3.6069 -1.0638 H 0 0 0 0 0 0 6.9748 -1.8910 -1.3577 H 0 0 0 0 0 0 6.7805 -2.5020 0.3039 H 0 0 0 0 0 0 6.9272 1.3604 1.7391 H 0 0 0 0 0 0 7.1252 1.9668 0.0762 H 0 0 0 0 0 0 6.9784 3.0902 1.4222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 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 24 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 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03814949 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -125.783 > 6.31591e-05 > 1 $$$$ ZINC03814948 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.0180 -0.1010 1.9168 C 0 0 0 0 0 0 1.6948 -0.4099 0.5801 C 0 0 0 0 0 0 0.9267 -0.9433 -0.4843 C 0 0 0 0 0 0 1.5828 -1.2286 -1.6896 C 0 0 0 0 0 0 2.8875 -1.0192 -1.8962 N 0 0 0 0 0 0 3.6330 -0.5054 -0.9047 C 0 0 0 0 0 0 3.0893 -0.1844 0.3486 C 0 0 0 0 0 0 4.0162 0.3517 1.2791 C 0 0 0 0 0 0 5.3026 0.5345 0.9853 N 0 0 0 0 0 0 5.6725 0.1824 -0.2251 C 0 0 0 0 0 0 4.9324 -0.3160 -1.1842 N 0 0 0 0 0 0 6.9898 0.3622 -0.5209 N 0 0 0 0 0 0 3.7295 0.7354 2.5292 N 0 0 0 0 0 0 -0.5625 -1.2433 -0.3873 C 0 0 0 0 0 0 -1.3846 -0.0469 -0.3377 N 0 0 0 0 0 0 -2.7195 0.0422 -0.1896 C 0 0 0 0 0 0 -3.5294 -1.1001 -0.0094 C 0 0 0 0 0 0 -4.9244 -0.9833 0.1434 C 0 0 0 0 0 0 -5.5070 0.3064 0.1136 C 0 0 0 0 0 0 -4.7036 1.4490 -0.0657 C 0 0 0 0 0 0 -3.3010 1.3289 -0.2193 C 0 0 0 0 0 0 -2.4493 2.4024 -0.3979 O 0 0 0 0 0 0 -3.0117 3.7045 -0.4569 C 0 0 0 0 0 0 -5.6348 -2.1518 0.3143 O 0 0 0 0 0 0 -7.0447 -2.0656 0.4604 C 0 0 0 0 0 0 1.0974 0.9620 2.1454 H 0 0 0 0 0 0 -0.0434 -0.3362 1.9425 H 0 0 0 0 0 0 1.4742 -0.6815 2.7184 H 0 0 0 0 0 0 1.0391 -1.6384 -2.5282 H 0 0 0 0 0 0 7.5251 0.9478 0.0978 H 0 0 0 0 0 0 7.2508 0.3090 -1.4918 H 0 0 0 0 0 0 4.4927 1.0077 3.1299 H 0 0 0 0 0 0 2.8468 0.5294 2.9634 H 0 0 0 0 0 0 -0.8713 -1.8395 -1.2478 H 0 0 0 0 0 0 -0.7480 -1.8641 0.4904 H 0 0 0 0 0 0 -0.9319 0.8443 -0.5025 H 0 0 0 0 0 0 -3.0921 -2.0862 0.0134 H 0 0 0 0 0 0 -6.5707 0.4481 0.2263 H 0 0 0 0 0 0 -5.1914 2.4106 -0.0814 H 0 0 0 0 0 0 -2.2158 4.4328 -0.6121 H 0 0 0 0 0 0 -3.7115 3.7995 -1.2882 H 0 0 0 0 0 0 -3.5172 3.9630 0.4745 H 0 0 0 0 0 0 -7.4556 -3.0679 0.5804 H 0 0 0 0 0 0 -7.3193 -1.4891 1.3448 H 0 0 0 0 0 0 -7.5105 -1.6220 -0.4206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 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 24 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03814948 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -136.253 > 7.4529e-05 > 1 $$$$ ZINC03814862 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.5298 3.1620 -0.9694 C 0 0 0 0 0 0 -0.5058 1.7811 -1.4429 N 0 0 0 0 0 0 -1.8239 1.2666 -1.8218 C 0 0 0 0 0 0 -2.5034 0.4606 -0.7246 C 0 0 0 0 0 0 -2.1757 -0.9023 -0.5698 C 0 0 0 0 0 0 -2.7686 -1.6870 0.4354 C 0 0 0 0 0 0 -3.7130 -1.0831 1.2980 C 0 0 0 0 0 0 -4.0470 0.2767 1.1503 C 0 0 0 0 0 0 -3.4461 1.0665 0.1387 C 0 0 0 0 0 0 -3.7306 2.4032 -0.0532 O 0 0 0 0 0 0 -4.6499 3.0330 0.8265 C 0 0 0 0 0 0 -2.3810 -3.0068 0.5072 O 0 0 0 0 0 0 -2.9400 -3.8144 1.5323 C 0 0 0 0 0 0 0.5623 0.9748 -1.2576 C 0 0 0 0 0 0 0.8600 -0.0467 -2.1864 C 0 0 0 0 0 0 1.9666 -0.8924 -1.9891 C 0 0 0 0 0 0 2.7981 -0.7426 -0.8644 C 0 0 0 0 0 0 2.4985 0.2777 0.0691 C 0 0 0 0 0 0 1.3944 1.1340 -0.1289 C 0 0 0 0 0 0 3.3593 0.3709 1.1766 C 0 0 0 0 0 0 4.4052 -0.4493 1.3347 N 0 0 0 0 0 0 4.5858 -1.3535 0.3868 C 0 0 0 0 0 0 3.8523 -1.5599 -0.6891 N 0 0 0 0 0 0 5.6501 -2.1828 0.5448 N 0 0 0 0 0 0 3.1953 1.2756 2.1509 N 0 0 0 0 0 0 -0.9267 3.2090 0.0455 H 0 0 0 0 0 0 0.4694 3.5996 -0.9723 H 0 0 0 0 0 0 -1.1580 3.7862 -1.6059 H 0 0 0 0 0 0 -1.7431 0.6422 -2.7110 H 0 0 0 0 0 0 -2.4782 2.0862 -2.1216 H 0 0 0 0 0 0 -1.4507 -1.3568 -1.2275 H 0 0 0 0 0 0 -4.1973 -1.6415 2.0836 H 0 0 0 0 0 0 -4.7723 0.6903 1.8329 H 0 0 0 0 0 0 -5.6398 2.5796 0.7600 H 0 0 0 0 0 0 -4.3021 2.9968 1.8597 H 0 0 0 0 0 0 -4.7497 4.0825 0.5498 H 0 0 0 0 0 0 -4.0227 -3.8970 1.4285 H 0 0 0 0 0 0 -2.5250 -4.8199 1.4643 H 0 0 0 0 0 0 -2.6993 -3.4248 2.5224 H 0 0 0 0 0 0 0.2518 -0.1822 -3.0670 H 0 0 0 0 0 0 2.1940 -1.6678 -2.7027 H 0 0 0 0 0 0 1.1768 1.9016 0.5952 H 0 0 0 0 0 0 6.0903 -2.1986 1.4493 H 0 0 0 0 0 0 5.6783 -3.0081 -0.0298 H 0 0 0 0 0 0 2.3171 1.7537 2.2609 H 0 0 0 0 0 0 3.7693 1.1790 2.9739 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 14 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03814862 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -135.845 > 8.05672e-05 > 1 $$$$ ZINC03814856 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.9546 2.2297 -0.6790 C 0 0 0 0 0 0 -5.5380 2.1381 -0.6440 O 0 0 0 0 0 0 -4.9714 0.9739 -0.1719 C 0 0 0 0 0 0 -5.7102 -0.1442 0.2837 C 0 0 0 0 0 0 -5.0478 -1.2963 0.7492 C 0 0 0 0 0 0 -3.6332 -1.3569 0.7707 C 0 0 0 0 0 0 -2.8955 -0.2406 0.3186 C 0 0 0 0 0 0 -3.5646 0.9114 -0.1492 C 0 0 0 0 0 0 -1.5525 -0.3261 0.3492 N 0 0 0 0 0 0 -0.5845 0.5816 -0.2516 C 0 0 0 0 0 0 0.8733 0.2928 0.1061 C 0 0 0 0 0 0 1.1746 -0.3112 1.3424 C 0 0 0 0 0 0 2.5052 -0.5798 1.6923 C 0 0 0 0 0 0 3.5644 -0.2459 0.8320 C 0 0 0 0 0 0 3.2856 0.3855 -0.4114 C 0 0 0 0 0 0 1.9285 0.6623 -0.7693 C 0 0 0 0 0 0 1.5019 1.4592 -2.2543 Cl 0 0 0 0 0 0 4.4413 0.6808 -1.1838 C 0 0 0 0 0 0 5.6811 0.3827 -0.7702 N 0 0 0 0 0 0 5.7875 -0.2085 0.4024 C 0 0 0 0 0 0 4.8185 -0.5334 1.2282 N 0 0 0 0 0 0 7.0458 -0.5124 0.8126 N 0 0 0 0 0 0 4.4348 1.2750 -2.3829 N 0 0 0 0 0 0 -2.9137 -2.4530 1.2080 O 0 0 0 0 0 0 -3.6319 -3.5874 1.6694 C 0 0 0 0 0 0 -7.3875 1.4692 -1.3303 H 0 0 0 0 0 0 -7.3848 2.1397 0.3194 H 0 0 0 0 0 0 -7.2421 3.2039 -1.0744 H 0 0 0 0 0 0 -6.7892 -0.1447 0.2859 H 0 0 0 0 0 0 -5.6522 -2.1239 1.0848 H 0 0 0 0 0 0 -3.0094 1.7682 -0.4981 H 0 0 0 0 0 0 -1.2269 -1.2547 0.5866 H 0 0 0 0 0 0 -0.7271 0.5289 -1.3312 H 0 0 0 0 0 0 -0.8043 1.6064 0.0505 H 0 0 0 0 0 0 0.3839 -0.5657 2.0335 H 0 0 0 0 0 0 2.7338 -1.0480 2.6379 H 0 0 0 0 0 0 7.8059 -0.0784 0.3158 H 0 0 0 0 0 0 7.1677 -0.7474 1.7831 H 0 0 0 0 0 0 3.5697 1.5307 -2.8390 H 0 0 0 0 0 0 5.2979 1.4119 -2.8846 H 0 0 0 0 0 0 -4.2579 -4.0102 0.8825 H 0 0 0 0 0 0 -2.9261 -4.3586 1.9780 H 0 0 0 0 0 0 -4.2509 -3.3431 2.5337 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03814856 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -100.029 > 7.35155e-05 > 1 $$$$ ZINC03814851 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.0881 2.0423 -1.9615 C 0 0 0 0 0 0 4.7885 1.4889 -1.8174 O 0 0 0 0 0 0 4.5495 0.6615 -0.7425 C 0 0 0 0 0 0 5.5157 0.3184 0.2317 C 0 0 0 0 0 0 5.1832 -0.5444 1.2930 C 0 0 0 0 0 0 3.8766 -1.0798 1.4118 C 0 0 0 0 0 0 2.9047 -0.7239 0.4470 C 0 0 0 0 0 0 3.2528 0.1298 -0.6231 C 0 0 0 0 0 0 1.4922 -1.2817 0.5396 C 0 0 0 0 0 0 0.4614 -0.3524 0.0983 N 0 0 0 0 0 0 -0.8642 -0.5504 0.0033 C 0 0 0 0 0 0 -1.4234 -1.8101 0.2865 C 0 0 0 0 0 0 -2.8074 -1.9960 0.1827 C 0 0 0 0 0 0 -3.6541 -0.9422 -0.2013 C 0 0 0 0 0 0 -3.1037 0.3359 -0.4915 C 0 0 0 0 0 0 -1.6949 0.5287 -0.3856 C 0 0 0 0 0 0 -0.9186 2.0530 -0.7127 Cl 0 0 0 0 0 0 -4.0605 1.3124 -0.8690 C 0 0 0 0 0 0 -5.3718 1.0443 -0.9404 N 0 0 0 0 0 0 -5.7431 -0.1834 -0.6378 C 0 0 0 0 0 0 -4.9741 -1.1886 -0.2822 N 0 0 0 0 0 0 -7.0734 -0.4462 -0.7064 N 0 0 0 0 0 0 -3.7792 2.5798 -1.1932 N 0 0 0 0 0 0 3.4959 -1.9397 2.4216 O 0 0 0 0 0 0 4.4512 -2.2842 3.4144 C 0 0 0 0 0 0 6.3513 2.6689 -1.1083 H 0 0 0 0 0 0 6.8415 1.2632 -2.0854 H 0 0 0 0 0 0 6.1146 2.6704 -2.8519 H 0 0 0 0 0 0 6.5239 0.6992 0.1852 H 0 0 0 0 0 0 5.9576 -0.7820 2.0050 H 0 0 0 0 0 0 2.5196 0.3806 -1.3755 H 0 0 0 0 0 0 1.4504 -2.1904 -0.0623 H 0 0 0 0 0 0 1.2757 -1.5696 1.5692 H 0 0 0 0 0 0 0.7743 0.5980 -0.0602 H 0 0 0 0 0 0 -0.8040 -2.6420 0.5852 H 0 0 0 0 0 0 -3.2426 -2.9595 0.3998 H 0 0 0 0 0 0 -7.3539 -1.4124 -0.7005 H 0 0 0 0 0 0 -7.6509 0.2281 -1.1806 H 0 0 0 0 0 0 -2.8349 2.9389 -1.1560 H 0 0 0 0 0 0 -4.5238 3.2219 -1.4149 H 0 0 0 0 0 0 4.7998 -1.4035 3.9555 H 0 0 0 0 0 0 3.9895 -2.9540 4.1397 H 0 0 0 0 0 0 5.3054 -2.8065 2.9817 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03814851 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -128.399 > 7.69599e-05 > 1 $$$$ ZINC03814997 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.3825 -1.6259 2.7785 C 0 0 0 0 0 0 1.6436 -1.7534 1.3500 N 0 0 0 0 0 0 0.6089 -2.4593 0.5974 C 0 0 0 0 0 0 -0.4156 -1.5351 -0.0436 C 0 0 0 0 0 0 -0.2002 -0.9816 -1.3217 C 0 0 0 0 0 0 -1.0463 -0.1011 -1.8844 N 0 0 0 0 0 0 -2.1355 0.2479 -1.1609 C 0 0 0 0 0 0 -2.3457 -0.3357 0.1333 C 0 0 0 0 0 0 -1.4961 -1.2285 0.6941 N 0 0 0 0 0 0 -3.5110 0.1119 0.7853 C 0 0 0 0 0 0 -4.3649 1.0062 0.2888 N 0 0 0 0 0 0 -4.0427 1.4608 -0.9201 C 0 0 0 0 0 0 -2.9944 1.1454 -1.6721 N 0 0 0 0 0 0 -4.8736 2.3525 -1.4421 N 0 0 0 0 0 0 -3.8204 -0.3571 2.0027 N 0 0 0 0 0 0 2.4597 -0.8836 0.7143 C 0 0 0 0 0 0 3.5426 -1.3961 -0.0285 C 0 0 0 0 0 0 4.4101 -0.5460 -0.7403 C 0 0 0 0 0 0 4.1763 0.8489 -0.7029 C 0 0 0 0 0 0 3.0904 1.3701 0.0256 C 0 0 0 0 0 0 2.2143 0.5135 0.7339 C 0 0 0 0 0 0 1.1184 0.9805 1.4300 O 0 0 0 0 0 0 0.5574 2.2199 1.0256 C 0 0 0 0 0 0 5.4403 -1.1423 -1.4345 O 0 0 0 0 0 0 6.3372 -0.3076 -2.1527 C 0 0 0 0 0 0 2.1664 -1.0487 3.2712 H 0 0 0 0 0 0 0.4319 -1.1191 2.9519 H 0 0 0 0 0 0 1.3402 -2.6070 3.2523 H 0 0 0 0 0 0 1.0809 -3.0571 -0.1833 H 0 0 0 0 0 0 0.0903 -3.1670 1.2459 H 0 0 0 0 0 0 0.6863 -1.2234 -1.8892 H 0 0 0 0 0 0 -4.7255 2.6977 -2.3763 H 0 0 0 0 0 0 -5.7229 2.6005 -0.9616 H 0 0 0 0 0 0 -4.5124 0.1164 2.5596 H 0 0 0 0 0 0 -3.1123 -0.9005 2.4761 H 0 0 0 0 0 0 3.7194 -2.4610 -0.0495 H 0 0 0 0 0 0 4.8136 1.5435 -1.2282 H 0 0 0 0 0 0 2.9458 2.4389 0.0281 H 0 0 0 0 0 0 0.4089 2.2608 -0.0548 H 0 0 0 0 0 0 -0.4189 2.3399 1.4952 H 0 0 0 0 0 0 1.1794 3.0590 1.3383 H 0 0 0 0 0 0 7.0914 -0.9255 -2.6399 H 0 0 0 0 0 0 5.8208 0.2563 -2.9307 H 0 0 0 0 0 0 6.8570 0.3840 -1.4884 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 16 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 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 24 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03814997 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -36.084 > 0.000196351 > 1 $$$$ ZINC03815004 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.8836 -1.2458 1.8226 C 0 0 0 0 0 0 2.3889 -0.6808 0.4938 C 0 0 0 0 0 0 1.4962 -0.5501 -0.5990 C 0 0 0 0 0 0 1.9962 -0.0202 -1.7956 C 0 0 0 0 0 0 3.2681 0.3488 -1.9742 N 0 0 0 0 0 0 4.1342 0.2288 -0.9555 C 0 0 0 0 0 0 3.7460 -0.2698 0.2976 C 0 0 0 0 0 0 4.7834 -0.3157 1.2647 C 0 0 0 0 0 0 6.0300 0.0703 0.9984 N 0 0 0 0 0 0 6.2514 0.5014 -0.2228 C 0 0 0 0 0 0 5.3945 0.6161 -1.2070 N 0 0 0 0 0 0 7.5282 0.8889 -0.4956 N 0 0 0 0 0 0 4.6500 -0.7343 2.5291 N 0 0 0 0 0 0 0.0260 -0.9503 -0.5524 C 0 0 0 0 0 0 -0.9237 0.2886 0.3761 S 0 0 0 0 0 0 -2.6423 -0.0644 0.1579 C 0 0 0 0 0 0 -3.0855 -1.3535 -0.1929 C 0 0 0 0 0 0 -4.4605 -1.6016 -0.3564 C 0 0 0 0 0 0 -5.4090 -0.5651 -0.1691 C 0 0 0 0 0 0 -4.9645 0.7294 0.1883 C 0 0 0 0 0 0 -3.5769 0.9687 0.3513 C 0 0 0 0 0 0 -5.9316 1.6989 0.3597 O 0 0 0 0 0 0 -5.5206 3.0109 0.7134 C 0 0 0 0 0 0 -6.7693 -0.7414 -0.3143 O 0 0 0 0 0 0 -7.2536 -2.0258 -0.6749 C 0 0 0 0 0 0 1.9765 -0.4976 2.6096 H 0 0 0 0 0 0 0.8377 -1.5407 1.8152 H 0 0 0 0 0 0 2.4490 -2.1361 2.0992 H 0 0 0 0 0 0 1.3534 0.1087 -2.6542 H 0 0 0 0 0 0 8.1530 1.0174 0.2825 H 0 0 0 0 0 0 7.6812 1.4114 -1.3426 H 0 0 0 0 0 0 5.4358 -0.5804 3.1427 H 0 0 0 0 0 0 3.7433 -0.7830 2.9602 H 0 0 0 0 0 0 -0.3773 -1.0068 -1.5645 H 0 0 0 0 0 0 -0.0915 -1.9439 -0.1208 H 0 0 0 0 0 0 -2.3882 -2.1641 -0.3327 H 0 0 0 0 0 0 -4.7641 -2.6012 -0.6246 H 0 0 0 0 0 0 -3.2016 1.9424 0.6239 H 0 0 0 0 0 0 -4.8764 3.4471 -0.0512 H 0 0 0 0 0 0 -6.3992 3.6490 0.8062 H 0 0 0 0 0 0 -5.0032 3.0217 1.6736 H 0 0 0 0 0 0 -6.8674 -2.3399 -1.6455 H 0 0 0 0 0 0 -6.9994 -2.7737 0.0772 H 0 0 0 0 0 0 -8.3405 -1.9909 -0.7494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03815004 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -135.827 > 0.000168457 > 1 $$$$ ZINC03815012 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.2975 1.9240 0.1618 C 0 0 0 0 0 0 1.8182 0.4897 0.2723 C 0 0 0 0 0 0 0.9134 -0.5689 0.5308 C 0 0 0 0 0 0 1.4217 -1.8727 0.5922 C 0 0 0 0 0 0 2.7108 -2.1765 0.4209 N 0 0 0 0 0 0 3.5909 -1.1898 0.1890 C 0 0 0 0 0 0 3.2003 0.1562 0.1144 C 0 0 0 0 0 0 4.2601 1.0691 -0.1234 C 0 0 0 0 0 0 5.5233 0.6770 -0.2801 N 0 0 0 0 0 0 5.7406 -0.6155 -0.1900 C 0 0 0 0 0 0 4.8692 -1.5683 0.0306 N 0 0 0 0 0 0 7.0339 -1.0139 -0.3431 N 0 0 0 0 0 0 4.1366 2.3991 -0.2093 N 0 0 0 0 0 0 -0.5830 -0.3732 0.7451 C 0 0 0 0 0 0 -1.3607 -0.2692 -0.5771 C 0 0 0 0 0 0 -2.8472 -0.0608 -0.3458 C 0 0 0 0 0 0 -3.7181 -1.1684 -0.4056 C 0 0 0 0 0 0 -5.1011 -1.0189 -0.1943 C 0 0 0 0 0 0 -5.6098 0.2721 0.0823 C 0 0 0 0 0 0 -4.7455 1.3818 0.1458 C 0 0 0 0 0 0 -3.3532 1.2290 -0.0663 C 0 0 0 0 0 0 -2.4511 2.2712 -0.0116 O 0 0 0 0 0 0 -2.9429 3.5758 0.2573 C 0 0 0 0 0 0 -5.8712 -2.1582 -0.2727 O 0 0 0 0 0 0 -7.2712 -2.0362 -0.0699 C 0 0 0 0 0 0 1.5933 2.3632 -0.7911 H 0 0 0 0 0 0 0.2152 2.0122 0.1946 H 0 0 0 0 0 0 1.6840 2.5337 0.9782 H 0 0 0 0 0 0 0.7687 -2.7124 0.7806 H 0 0 0 0 0 0 7.6762 -0.3489 -0.7400 H 0 0 0 0 0 0 7.1929 -1.9964 -0.4950 H 0 0 0 0 0 0 4.9932 2.9319 -0.2239 H 0 0 0 0 0 0 3.3239 2.8614 0.1594 H 0 0 0 0 0 0 -0.9728 -1.2166 1.3172 H 0 0 0 0 0 0 -0.7639 0.4953 1.3784 H 0 0 0 0 0 0 -0.9804 0.5485 -1.1895 H 0 0 0 0 0 0 -1.2113 -1.1737 -1.1678 H 0 0 0 0 0 0 -3.3264 -2.1528 -0.6163 H 0 0 0 0 0 0 -6.6620 0.4393 0.2516 H 0 0 0 0 0 0 -5.1813 2.3445 0.3618 H 0 0 0 0 0 0 -2.1106 4.2794 0.2599 H 0 0 0 0 0 0 -3.6476 3.9022 -0.5087 H 0 0 0 0 0 0 -3.4208 3.6276 1.2364 H 0 0 0 0 0 0 -7.4981 -1.6616 0.9291 H 0 0 0 0 0 0 -7.7263 -1.3818 -0.8146 H 0 0 0 0 0 0 -7.7353 -3.0177 -0.1667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03815012 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -147.071 > 5.00442e-05 > 1 $$$$ ZINC00006585 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.5981 -3.1961 -1.5941 C 0 0 0 0 0 0 0.6448 -1.7359 -1.6042 N 0 0 0 0 0 0 1.9677 -1.1837 -1.9194 C 0 0 0 0 0 0 2.5583 -0.2835 -0.8424 C 0 0 0 0 0 0 2.6644 1.1017 -1.0868 C 0 0 0 0 0 0 3.1876 1.9764 -0.1180 C 0 0 0 0 0 0 3.6214 1.4404 1.1168 C 0 0 0 0 0 0 3.5340 0.0572 1.3636 C 0 0 0 0 0 0 3.0050 -0.8230 0.3872 C 0 0 0 0 0 0 2.9110 -2.1880 0.5655 O 0 0 0 0 0 0 3.2694 -2.7317 1.8266 C 0 0 0 0 0 0 3.2424 3.3121 -0.4489 O 0 0 0 0 0 0 3.7047 4.2271 0.5334 C 0 0 0 0 0 0 -0.3921 -0.9728 -1.1813 C 0 0 0 0 0 0 -1.3283 -1.4566 -0.2503 C 0 0 0 0 0 0 -2.3810 -0.6193 0.1624 C 0 0 0 0 0 0 -3.3530 -1.0156 1.0917 C 0 0 0 0 0 0 -4.3342 -0.1980 1.4710 N 0 0 0 0 0 0 -4.3322 0.9962 0.9114 C 0 0 0 0 0 0 -3.4792 1.4843 0.0367 N 0 0 0 0 0 0 -2.4828 0.6715 -0.3510 C 0 0 0 0 0 0 -1.5952 1.1420 -1.2441 N 0 0 0 0 0 0 -0.5848 0.3478 -1.6366 C 0 0 0 0 0 0 -5.3398 1.8310 1.2893 N 0 0 0 0 0 0 -3.3780 -2.2250 1.6684 N 0 0 0 0 0 0 0.9271 -3.5818 -0.6282 H 0 0 0 0 0 0 -0.4101 -3.5633 -1.7897 H 0 0 0 0 0 0 1.2453 -3.6199 -2.3634 H 0 0 0 0 0 0 1.9118 -0.6404 -2.8635 H 0 0 0 0 0 0 2.6858 -1.9874 -2.0910 H 0 0 0 0 0 0 2.3351 1.5107 -2.0300 H 0 0 0 0 0 0 4.0320 2.0687 1.8915 H 0 0 0 0 0 0 3.8868 -0.3038 2.3166 H 0 0 0 0 0 0 4.3265 -2.5722 2.0432 H 0 0 0 0 0 0 2.6654 -2.3078 2.6300 H 0 0 0 0 0 0 3.0946 -3.8074 1.8159 H 0 0 0 0 0 0 3.6596 5.2392 0.1315 H 0 0 0 0 0 0 3.0816 4.1999 1.4284 H 0 0 0 0 0 0 4.7415 4.0272 0.8072 H 0 0 0 0 0 0 -1.2300 -2.4490 0.1585 H 0 0 0 0 0 0 0.0826 0.7867 -2.3616 H 0 0 0 0 0 0 -5.2450 2.8038 1.0475 H 0 0 0 0 0 0 -5.8676 1.5788 2.1080 H 0 0 0 0 0 0 -2.7848 -2.9858 1.3844 H 0 0 0 0 0 0 -4.1576 -2.4490 2.2689 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 14 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00006585 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -160.549 > 9.27772e-05 > 1 $$$$ ZINC03814912 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.7622 -3.6292 -0.9689 C 0 0 0 0 0 0 -1.2214 -2.2734 -1.0426 N 0 0 0 0 0 0 0.1267 -2.1887 -1.6203 C 0 0 0 0 0 0 1.1465 -1.4361 -0.7730 C 0 0 0 0 0 0 1.2363 -1.6579 0.6147 C 0 0 0 0 0 0 2.1732 -0.9180 1.3630 C 0 0 0 0 0 0 2.9967 0.0199 0.7090 C 0 0 0 0 0 0 2.8286 0.1629 -0.7004 C 0 0 0 0 0 0 1.9211 -0.5441 -1.4217 N 0 0 0 0 0 0 3.6829 1.1163 -1.2988 C 0 0 0 0 0 0 4.5697 1.8495 -0.6058 N 0 0 0 0 0 0 4.6148 1.6146 0.6964 C 0 0 0 0 0 0 3.9000 0.7505 1.3956 N 0 0 0 0 0 0 5.5057 2.3467 1.4067 N 0 0 0 0 0 0 3.6268 1.3408 -2.6183 N 0 0 0 0 0 0 -1.9088 -1.1882 -0.5944 C 0 0 0 0 0 0 -1.6230 0.1059 -1.0828 C 0 0 0 0 0 0 -2.3293 1.2269 -0.6138 C 0 0 0 0 0 0 -3.3475 1.0829 0.3580 C 0 0 0 0 0 0 -3.6514 -0.2039 0.8550 C 0 0 0 0 0 0 -2.9301 -1.3264 0.3746 C 0 0 0 0 0 0 -4.6528 -0.2851 1.8022 O 0 0 0 0 0 0 -4.9939 -1.5593 2.3256 C 0 0 0 0 0 0 -4.0779 2.1396 0.8610 O 0 0 0 0 0 0 -3.7724 3.4500 0.4092 C 0 0 0 0 0 0 -1.5607 -4.0692 0.0085 H 0 0 0 0 0 0 -2.8413 -3.6289 -1.1301 H 0 0 0 0 0 0 -1.3312 -4.2814 -1.7296 H 0 0 0 0 0 0 0.5359 -3.1843 -1.7938 H 0 0 0 0 0 0 0.0580 -1.7220 -2.6041 H 0 0 0 0 0 0 0.5753 -2.3686 1.0882 H 0 0 0 0 0 0 2.2616 -1.0531 2.4301 H 0 0 0 0 0 0 6.2186 2.8267 0.8830 H 0 0 0 0 0 0 5.7199 2.0237 2.3351 H 0 0 0 0 0 0 2.8272 0.9259 -3.0764 H 0 0 0 0 0 0 3.9729 2.2170 -2.9704 H 0 0 0 0 0 0 -0.8583 0.2636 -1.8284 H 0 0 0 0 0 0 -2.0677 2.1907 -1.0203 H 0 0 0 0 0 0 -3.1475 -2.3070 0.7624 H 0 0 0 0 0 0 -5.3479 -2.2307 1.5422 H 0 0 0 0 0 0 -4.1496 -2.0166 2.8431 H 0 0 0 0 0 0 -5.8004 -1.4447 3.0497 H 0 0 0 0 0 0 -3.9414 3.5514 -0.6635 H 0 0 0 0 0 0 -4.4235 4.1639 0.9136 H 0 0 0 0 0 0 -2.7422 3.7225 0.6423 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 16 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03814912 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -71.2727 > 9.89956e-05 > 1 $$$$ ZINC03814910 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.0919 -2.5200 2.0090 C 0 0 0 0 0 0 1.2244 -1.7520 0.7724 N 0 0 0 0 0 0 0.0297 -1.8149 -0.0775 C 0 0 0 0 0 0 -1.0155 -0.7205 0.1318 C 0 0 0 0 0 0 -0.9729 0.1544 1.2375 C 0 0 0 0 0 0 -1.9657 1.1463 1.3628 C 0 0 0 0 0 0 -2.9757 1.2439 0.3857 C 0 0 0 0 0 0 -2.9263 0.3144 -0.6946 C 0 0 0 0 0 0 -1.9738 -0.6459 -0.8125 N 0 0 0 0 0 0 -3.9620 0.4637 -1.6443 C 0 0 0 0 0 0 -4.9325 1.3865 -1.5379 N 0 0 0 0 0 0 -4.8554 2.1799 -0.4808 C 0 0 0 0 0 0 -3.9461 2.1773 0.4783 N 0 0 0 0 0 0 -5.8269 3.1162 -0.3626 N 0 0 0 0 0 0 -4.0241 -0.3457 -2.7099 N 0 0 0 0 0 0 2.3284 -1.0157 0.4512 C 0 0 0 0 0 0 2.1797 0.1512 -0.3394 C 0 0 0 0 0 0 3.2715 0.9629 -0.6956 C 0 0 0 0 0 0 4.5605 0.5960 -0.2543 C 0 0 0 0 0 0 4.7378 -0.5644 0.5177 C 0 0 0 0 0 0 3.6396 -1.3874 0.8753 C 0 0 0 0 0 0 3.8070 -2.5534 1.5992 O 0 0 0 0 0 0 5.1154 -2.9542 1.9778 C 0 0 0 0 0 0 3.0004 2.0776 -1.4591 O 0 0 0 0 0 0 4.0844 2.9120 -1.8399 C 0 0 0 0 0 0 0.0517 -2.5880 2.3306 H 0 0 0 0 0 0 1.4682 -3.5344 1.8708 H 0 0 0 0 0 0 1.6510 -2.0538 2.8214 H 0 0 0 0 0 0 0.3413 -1.7933 -1.1231 H 0 0 0 0 0 0 -0.4634 -2.7788 0.0550 H 0 0 0 0 0 0 -0.1826 0.0684 1.9685 H 0 0 0 0 0 0 -1.9609 1.8323 2.1959 H 0 0 0 0 0 0 -6.3764 3.3021 -1.1849 H 0 0 0 0 0 0 -5.6520 3.8680 0.2826 H 0 0 0 0 0 0 -3.4066 -1.1442 -2.6546 H 0 0 0 0 0 0 -4.9127 -0.4672 -3.1646 H 0 0 0 0 0 0 1.2080 0.4667 -0.6843 H 0 0 0 0 0 0 5.4318 1.1837 -0.4985 H 0 0 0 0 0 0 5.7448 -0.8041 0.8187 H 0 0 0 0 0 0 5.0568 -3.8966 2.5220 H 0 0 0 0 0 0 5.7515 -3.1178 1.1068 H 0 0 0 0 0 0 5.5819 -2.2226 2.6387 H 0 0 0 0 0 0 4.5854 3.3369 -0.9692 H 0 0 0 0 0 0 4.8103 2.3702 -2.4476 H 0 0 0 0 0 0 3.7067 3.7405 -2.4391 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 16 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 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 24 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03814910 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -65.2548 > 0.000130338 > 1 $$$$ ZINC03814909 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.2102 2.0149 -2.4303 C 0 0 0 0 0 0 1.1824 1.4771 -1.0710 N 0 0 0 0 0 0 -0.0581 1.7921 -0.3527 C 0 0 0 0 0 0 -1.1485 0.7234 -0.3875 C 0 0 0 0 0 0 -1.1955 -0.2578 -1.3990 C 0 0 0 0 0 0 -2.2208 -1.2238 -1.3669 C 0 0 0 0 0 0 -3.1712 -1.1918 -0.3275 C 0 0 0 0 0 0 -3.0295 -0.1640 0.6510 C 0 0 0 0 0 0 -2.0455 0.7708 0.6169 N 0 0 0 0 0 0 -4.0069 -0.1871 1.6712 C 0 0 0 0 0 0 -5.0055 -1.0845 1.7152 N 0 0 0 0 0 0 -5.0165 -1.9784 0.7386 C 0 0 0 0 0 0 -4.1690 -2.0984 -0.2684 N 0 0 0 0 0 0 -6.0179 -2.8897 0.7719 N 0 0 0 0 0 0 -3.9793 0.7221 2.6546 N 0 0 0 0 0 0 2.1933 0.7386 -0.5264 C 0 0 0 0 0 0 1.8905 -0.2235 0.4680 C 0 0 0 0 0 0 2.8878 -1.0208 1.0532 C 0 0 0 0 0 0 4.2346 -0.8729 0.6610 C 0 0 0 0 0 0 4.5506 0.0896 -0.3134 C 0 0 0 0 0 0 3.5576 0.9078 -0.9124 C 0 0 0 0 0 0 3.8794 1.8832 -1.8391 O 0 0 0 0 0 0 5.2409 2.0876 -2.1870 C 0 0 0 0 0 0 5.2791 -1.6101 1.1747 O 0 0 0 0 0 0 4.9875 -2.5873 2.1634 C 0 0 0 0 0 0 0.2066 2.1193 -2.8447 H 0 0 0 0 0 0 1.6818 2.9984 -2.4424 H 0 0 0 0 0 0 1.7679 1.3581 -3.0994 H 0 0 0 0 0 0 0.1884 1.9998 0.6899 H 0 0 0 0 0 0 -0.4852 2.7195 -0.7364 H 0 0 0 0 0 0 -0.4466 -0.2707 -2.1770 H 0 0 0 0 0 0 -2.2856 -1.9881 -2.1261 H 0 0 0 0 0 0 -6.5268 -2.9740 1.6361 H 0 0 0 0 0 0 -5.9111 -3.7031 0.1895 H 0 0 0 0 0 0 -3.3512 1.4945 2.4786 H 0 0 0 0 0 0 -4.8369 0.9167 3.1427 H 0 0 0 0 0 0 0.8777 -0.3868 0.7992 H 0 0 0 0 0 0 2.5883 -1.7405 1.7991 H 0 0 0 0 0 0 5.5911 0.1821 -0.5798 H 0 0 0 0 0 0 5.6728 1.1995 -2.6502 H 0 0 0 0 0 0 5.3066 2.8994 -2.9113 H 0 0 0 0 0 0 5.8371 2.3736 -1.3194 H 0 0 0 0 0 0 5.9114 -3.0809 2.4647 H 0 0 0 0 0 0 4.5502 -2.1348 3.0545 H 0 0 0 0 0 0 4.3142 -3.3547 1.7793 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 16 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 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 24 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03814909 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -69.3005 > 0.000173618 > 1 $$$$ ZINC03814887 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.4776 0.8124 -3.0901 C 0 0 0 0 0 0 -1.5533 1.0557 -1.6531 N 0 0 0 0 0 0 -0.6229 2.0597 -1.1384 C 0 0 0 0 0 0 0.8072 1.5063 -0.9633 C 0 0 1 0 0 0 1.7787 2.6227 -0.5426 C 0 0 0 0 0 0 3.2275 2.1217 -0.4552 C 0 0 0 0 0 0 3.3513 0.8461 0.3544 C 0 0 0 0 0 0 2.2448 0.0029 0.5757 C 0 0 0 0 0 0 2.5032 -1.1432 1.3408 C 0 0 0 0 0 0 3.7185 -1.4258 1.8224 N 0 0 0 0 0 0 4.6714 -0.5559 1.5341 C 0 0 0 0 0 0 4.5722 0.5616 0.8407 N 0 0 0 0 0 0 5.9063 -0.8370 2.0201 N 0 0 0 0 0 0 1.5427 -2.0203 1.6348 N 0 0 0 0 0 0 0.8559 0.3259 0.0331 C 0 0 0 0 0 0 -2.3816 0.3466 -0.8443 C 0 0 0 0 0 0 -3.1769 1.0375 0.0970 C 0 0 0 0 0 0 -4.0539 0.3609 0.9645 C 0 0 0 0 0 0 -4.1338 -1.0478 0.8836 C 0 0 0 0 0 0 -3.3468 -1.7518 -0.0457 C 0 0 0 0 0 0 -2.4601 -1.0714 -0.9174 C 0 0 0 0 0 0 -1.6433 -1.7317 -1.8161 O 0 0 0 0 0 0 -1.6993 -3.1481 -1.8825 C 0 0 0 0 0 0 -4.7859 1.1312 1.8421 O 0 0 0 0 0 0 -5.6730 0.4731 2.7345 C 0 0 0 0 0 0 -1.3597 1.7444 -3.6436 H 0 0 0 0 0 0 -0.6317 0.1655 -3.3253 H 0 0 0 0 0 0 -2.3846 0.3260 -3.4519 H 0 0 0 0 0 0 -0.6096 2.9099 -1.8219 H 0 0 0 0 0 0 -0.9706 2.4557 -0.1841 H 0 0 0 0 0 0 1.1516 1.1385 -1.9313 H 0 0 0 0 0 0 1.7244 3.4619 -1.2360 H 0 0 0 0 0 0 1.4767 3.0044 0.4335 H 0 0 0 0 0 0 3.6131 1.9202 -1.4548 H 0 0 0 0 0 0 3.8651 2.8928 -0.0213 H 0 0 0 0 0 0 6.5529 -0.0678 2.0398 H 0 0 0 0 0 0 5.9402 -1.5141 2.7623 H 0 0 0 0 0 0 1.8280 -2.9080 2.0144 H 0 0 0 0 0 0 0.6780 -1.9894 1.1208 H 0 0 0 0 0 0 0.2176 0.5431 0.8907 H 0 0 0 0 0 0 0.4421 -0.5630 -0.4439 H 0 0 0 0 0 0 -3.1347 2.1144 0.1510 H 0 0 0 0 0 0 -4.7910 -1.6145 1.5250 H 0 0 0 0 0 0 -3.4408 -2.8257 -0.0630 H 0 0 0 0 0 0 -2.6923 -3.4954 -2.1707 H 0 0 0 0 0 0 -1.4146 -3.6038 -0.9333 H 0 0 0 0 0 0 -0.9966 -3.4984 -2.6384 H 0 0 0 0 0 0 -6.1691 1.2149 3.3603 H 0 0 0 0 0 0 -6.4476 -0.0739 2.1954 H 0 0 0 0 0 0 -5.1390 -0.2111 3.3953 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 16 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 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 18 24 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 M END > ZINC03814887 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_3_15_5_31 > -125.888 > 4.24076e-05 > 1 $$$$ ZINC03814925 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.9687 3.2456 0.4148 C 0 0 0 0 0 0 -4.0365 1.9382 1.1963 C 0 0 0 0 0 0 -4.6851 1.9068 2.2407 O 0 0 0 0 0 0 -3.3050 0.7600 0.6470 C 0 0 0 0 0 0 -3.3241 -0.4584 1.3612 C 0 0 0 0 0 0 -2.6397 -1.5888 0.8739 C 0 0 0 0 0 0 -1.9218 -1.5301 -0.3426 C 0 0 0 0 0 0 -1.9073 -0.3112 -1.0586 C 0 0 0 0 0 0 -2.5889 0.8213 -0.5714 C 0 0 0 0 0 0 -1.2428 -2.6139 -0.7962 N 0 0 0 0 0 0 0.0980 -2.4669 -1.3736 C 0 0 0 0 0 0 1.0303 -1.5337 -0.6108 C 0 0 0 0 0 0 1.2429 -1.7019 0.7708 C 0 0 0 0 0 0 2.0811 -0.7924 1.4458 C 0 0 0 0 0 0 2.6856 0.2578 0.7264 C 0 0 0 0 0 0 2.4094 0.3333 -0.6712 C 0 0 0 0 0 0 1.5974 -0.5387 -1.3221 N 0 0 0 0 0 0 3.0446 1.4057 -1.3370 C 0 0 0 0 0 0 3.8288 2.3002 -0.7133 N 0 0 0 0 0 0 3.9938 2.1100 0.5866 C 0 0 0 0 0 0 3.4858 1.1526 1.3428 N 0 0 0 0 0 0 4.7825 3.0050 1.2277 N 0 0 0 0 0 0 2.8697 1.5834 -2.6533 N 0 0 0 0 0 0 -1.8270 -3.8266 -0.9154 C 0 0 0 0 0 0 -2.3169 -4.9426 -0.9845 C 0 0 0 0 0 0 -2.9350 3.5758 0.3166 H 0 0 0 0 0 0 -4.3998 3.1176 -0.5775 H 0 0 0 0 0 0 -4.5290 4.0220 0.9355 H 0 0 0 0 0 0 -3.8634 -0.5307 2.2957 H 0 0 0 0 0 0 -2.6624 -2.5035 1.4481 H 0 0 0 0 0 0 -1.3667 -0.2318 -1.9903 H 0 0 0 0 0 0 -2.5457 1.7308 -1.1513 H 0 0 0 0 0 0 0.5964 -3.4363 -1.4310 H 0 0 0 0 0 0 0.0012 -2.1200 -2.4033 H 0 0 0 0 0 0 0.7453 -2.5035 1.2970 H 0 0 0 0 0 0 2.2572 -0.8832 2.5067 H 0 0 0 0 0 0 5.3686 3.5863 0.6520 H 0 0 0 0 0 0 5.1075 2.7463 2.1441 H 0 0 0 0 0 0 2.1373 1.0188 -3.0608 H 0 0 0 0 0 0 3.0510 2.4899 -3.0494 H 0 0 0 0 0 0 -2.7534 -5.9145 -1.0453 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 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 3 0 0 0 25 41 1 0 0 0 M END > ZINC03814925 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -79.0325 > 7.73309e-05 > 1 $$$$ ZINC03814947 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.7847 -2.0242 0.3120 C 0 0 0 0 0 0 -2.2050 -0.5554 0.3919 C 0 0 0 0 0 0 -1.2445 0.4304 0.7312 C 0 0 0 0 0 0 -1.6759 1.7608 0.8323 C 0 0 0 0 0 0 -2.9333 2.1518 0.6152 N 0 0 0 0 0 0 -3.8602 1.2396 0.2809 C 0 0 0 0 0 0 -3.5443 -0.1211 0.1430 C 0 0 0 0 0 0 -4.6362 -0.9460 -0.2348 C 0 0 0 0 0 0 -5.8641 -0.4674 -0.4243 N 0 0 0 0 0 0 -6.0152 0.8252 -0.2440 C 0 0 0 0 0 0 -5.1016 1.7065 0.0808 N 0 0 0 0 0 0 -7.2734 1.3109 -0.4317 N 0 0 0 0 0 0 -4.5747 -2.2648 -0.4545 N 0 0 0 0 0 0 0.2317 0.1205 1.0091 C 0 0 0 0 0 0 1.0926 -0.2930 -0.1231 N 0 0 0 0 0 0 0.6933 -0.1741 -1.4139 C 0 0 0 0 0 0 1.2647 -0.6873 -2.3759 O 0 0 0 0 0 0 2.3684 -0.8614 0.1944 C 0 0 0 0 0 0 2.4782 -1.9041 1.1449 C 0 0 0 0 0 0 3.7374 -2.4486 1.4634 C 0 0 0 0 0 0 4.9032 -1.9608 0.8435 C 0 0 0 0 0 0 4.8075 -0.9201 -0.1052 C 0 0 0 0 0 0 3.5475 -0.3770 -0.4239 C 0 0 0 0 0 0 6.2158 -0.2902 -0.8829 Cl 0 0 0 0 0 0 6.4302 -2.6509 1.2637 Cl 0 0 0 0 0 0 -1.8743 -2.3911 -0.7107 H 0 0 0 0 0 0 -0.7583 -2.2109 0.6170 H 0 0 0 0 0 0 -2.4046 -2.6343 0.9698 H 0 0 0 0 0 0 -0.9875 2.5511 1.0944 H 0 0 0 0 0 0 -7.9484 0.7100 -0.8744 H 0 0 0 0 0 0 -7.3830 2.3098 -0.4960 H 0 0 0 0 0 0 -5.3995 -2.6962 -0.8449 H 0 0 0 0 0 0 -3.6990 -2.7206 -0.6425 H 0 0 0 0 0 0 0.6986 1.0097 1.4358 H 0 0 0 0 0 0 0.2581 -0.6074 1.8180 H 0 0 0 0 0 0 -0.2069 0.4497 -1.5140 H 0 0 0 0 0 0 1.6043 -2.3171 1.6265 H 0 0 0 0 0 0 3.8137 -3.2490 2.1847 H 0 0 0 0 0 0 3.4970 0.4170 -1.1552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 M END > ZINC03814947 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -118.849 > 0.000172207 > 1 $$$$ ZINC03814950 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.1111 0.1316 1.9036 C 0 0 0 0 0 0 1.8196 -0.3746 0.6458 C 0 0 0 0 0 0 1.1029 -1.1619 -0.2893 C 0 0 0 0 0 0 1.7948 -1.6428 -1.4096 C 0 0 0 0 0 0 3.0871 -1.3972 -1.6504 N 0 0 0 0 0 0 3.7813 -0.6388 -0.7868 C 0 0 0 0 0 0 3.1954 -0.0952 0.3667 C 0 0 0 0 0 0 4.0656 0.6972 1.1586 C 0 0 0 0 0 0 5.3437 0.8957 0.8396 N 0 0 0 0 0 0 5.7604 0.3102 -0.2602 C 0 0 0 0 0 0 5.0709 -0.4278 -1.0946 N 0 0 0 0 0 0 7.0694 0.5075 -0.5807 N 0 0 0 0 0 0 3.7246 1.3392 2.2825 N 0 0 0 0 0 0 -0.3652 -1.5341 -0.1352 C 0 0 0 0 0 0 -1.2613 -0.3987 -0.2697 N 0 0 0 0 0 0 -2.5963 -0.3633 -0.1157 C 0 0 0 0 0 0 -3.3323 -1.5056 0.2609 C 0 0 0 0 0 0 -4.7287 -1.4310 0.4128 C 0 0 0 0 0 0 -5.4067 -0.2089 0.1893 C 0 0 0 0 0 0 -4.6616 0.9264 -0.1866 C 0 0 0 0 0 0 -3.2548 0.8650 -0.3436 C 0 0 0 0 0 0 -2.4699 1.9429 -0.7088 O 0 0 0 0 0 0 -3.1127 3.1807 -0.9742 C 0 0 0 0 0 0 -6.7688 -0.0444 0.3151 O 0 0 0 0 0 0 -7.5500 -1.1715 0.6845 C 0 0 0 0 0 0 1.0277 1.2181 1.8820 H 0 0 0 0 0 0 0.1012 -0.2526 2.0270 H 0 0 0 0 0 0 1.6531 -0.1750 2.7982 H 0 0 0 0 0 0 1.2924 -2.2511 -2.1474 H 0 0 0 0 0 0 7.5654 1.2327 -0.0904 H 0 0 0 0 0 0 7.3612 0.2509 -1.5095 H 0 0 0 0 0 0 4.4036 1.9645 2.6894 H 0 0 0 0 0 0 2.7624 1.4725 2.5415 H 0 0 0 0 0 0 -0.6345 -2.2769 -0.8880 H 0 0 0 0 0 0 -0.5124 -2.0176 0.8315 H 0 0 0 0 0 0 -0.8675 0.4767 -0.5937 H 0 0 0 0 0 0 -2.8388 -2.4490 0.4363 H 0 0 0 0 0 0 -5.2552 -2.3272 0.7017 H 0 0 0 0 0 0 -5.2042 1.8439 -0.3498 H 0 0 0 0 0 0 -3.6275 3.5601 -0.0905 H 0 0 0 0 0 0 -2.3651 3.9198 -1.2619 H 0 0 0 0 0 0 -3.8227 3.0931 -1.7978 H 0 0 0 0 0 0 -7.2638 -1.5505 1.6665 H 0 0 0 0 0 0 -8.5990 -0.8803 0.7372 H 0 0 0 0 0 0 -7.4673 -1.9725 -0.0513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 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 24 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03814950 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -141.301 > 5.16134e-05 > 1 $$$$ ZINC03814951 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.3488 0.4572 1.8653 C 0 0 0 0 0 0 2.0503 -0.2177 0.6851 C 0 0 0 0 0 0 1.3260 -1.1174 -0.1358 C 0 0 0 0 0 0 2.0037 -1.7243 -1.2025 C 0 0 0 0 0 0 3.2872 -1.4937 -1.4979 N 0 0 0 0 0 0 3.9917 -0.6398 -0.7381 C 0 0 0 0 0 0 3.4248 0.0195 0.3636 C 0 0 0 0 0 0 4.3100 0.8836 1.0584 C 0 0 0 0 0 0 5.5774 1.0594 0.6888 N 0 0 0 0 0 0 5.9722 0.3751 -0.3609 C 0 0 0 0 0 0 5.2718 -0.4530 -1.0959 N 0 0 0 0 0 0 7.2710 0.5494 -0.7317 N 0 0 0 0 0 0 3.9986 1.6117 2.1375 N 0 0 0 0 0 0 -0.1346 -1.4808 0.0891 C 0 0 0 0 0 0 -1.0495 -0.4069 -0.2621 N 0 0 0 0 0 0 -2.3881 -0.3902 -0.1096 C 0 0 0 0 0 0 -3.0809 -1.4728 0.4686 C 0 0 0 0 0 0 -4.4784 -1.4216 0.6156 C 0 0 0 0 0 0 -5.2086 -0.2862 0.1868 C 0 0 0 0 0 0 -4.5202 0.8031 -0.3948 C 0 0 0 0 0 0 -3.1107 0.7407 -0.5382 C 0 0 0 0 0 0 -5.2829 1.8825 -0.7939 O 0 0 0 0 0 0 -4.6316 2.9871 -1.4022 C 0 0 0 0 0 0 -6.5785 -0.1719 0.3025 O 0 0 0 0 0 0 -7.3038 -1.2513 0.8711 C 0 0 0 0 0 0 1.3796 1.5416 1.7563 H 0 0 0 0 0 0 0.2977 0.1970 1.9661 H 0 0 0 0 0 0 1.8239 0.1730 2.8041 H 0 0 0 0 0 0 1.4945 -2.4198 -1.8537 H 0 0 0 0 0 0 7.7614 1.3359 -0.3399 H 0 0 0 0 0 0 7.5360 0.2121 -1.6426 H 0 0 0 0 0 0 4.7577 2.0758 2.6133 H 0 0 0 0 0 0 3.1743 1.4163 2.6783 H 0 0 0 0 0 0 -0.3861 -2.3599 -0.5070 H 0 0 0 0 0 0 -0.2760 -1.7736 1.1305 H 0 0 0 0 0 0 -0.6308 0.3850 -0.7299 H 0 0 0 0 0 0 -2.5572 -2.3542 0.8058 H 0 0 0 0 0 0 -4.9681 -2.2717 1.0629 H 0 0 0 0 0 0 -2.5668 1.5611 -0.9781 H 0 0 0 0 0 0 -5.3740 3.7409 -1.6640 H 0 0 0 0 0 0 -3.9163 3.4520 -0.7226 H 0 0 0 0 0 0 -4.1226 2.6936 -2.3213 H 0 0 0 0 0 0 -7.1864 -2.1636 0.2849 H 0 0 0 0 0 0 -6.9977 -1.4389 1.9011 H 0 0 0 0 0 0 -8.3649 -1.0028 0.8836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03814951 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -132.148 > 8.75785e-05 > 1 $$$$ ZINC03814864 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.3678 -3.1297 -0.6005 C 0 0 0 0 0 0 0.2685 -1.8557 -1.3067 N 0 0 0 0 0 0 1.5468 -1.3854 -1.8451 C 0 0 0 0 0 0 2.3020 -0.4603 -0.9008 C 0 0 0 0 0 0 1.9052 0.8882 -0.7936 C 0 0 0 0 0 0 2.5750 1.7670 0.0759 C 0 0 0 0 0 0 3.6611 1.3043 0.8551 C 0 0 0 0 0 0 4.0536 -0.0440 0.7431 C 0 0 0 0 0 0 3.3850 -0.9418 -0.1280 C 0 0 0 0 0 0 3.7325 -2.2711 -0.2639 O 0 0 0 0 0 0 4.8003 -2.7749 0.5249 C 0 0 0 0 0 0 4.3759 2.0905 1.7329 O 0 0 0 0 0 0 3.9956 3.4514 1.8753 C 0 0 0 0 0 0 -0.8096 -1.0507 -1.1911 C 0 0 0 0 0 0 -1.2038 -0.2225 -2.2648 C 0 0 0 0 0 0 -2.3190 0.6260 -2.1407 C 0 0 0 0 0 0 -3.0631 0.6703 -0.9475 C 0 0 0 0 0 0 -2.6663 -0.1563 0.1300 C 0 0 0 0 0 0 -1.5536 -1.0155 0.0076 C 0 0 0 0 0 0 -3.4432 -0.0608 1.2978 C 0 0 0 0 0 0 -4.5000 0.7561 1.3827 N 0 0 0 0 0 0 -4.7690 1.4767 0.3072 C 0 0 0 0 0 0 -4.1272 1.4868 -0.8447 N 0 0 0 0 0 0 -5.8374 2.3105 0.3964 N 0 0 0 0 0 0 -3.1849 -0.7717 2.4032 N 0 0 0 0 0 0 -0.6146 -3.5816 -0.4572 H 0 0 0 0 0 0 0.9745 -3.8434 -1.1592 H 0 0 0 0 0 0 0.8310 -2.9878 0.3770 H 0 0 0 0 0 0 2.1784 -2.2347 -2.1083 H 0 0 0 0 0 0 1.3913 -0.8592 -2.7862 H 0 0 0 0 0 0 1.0734 1.2515 -1.3780 H 0 0 0 0 0 0 2.2334 2.7893 0.1271 H 0 0 0 0 0 0 4.8845 -0.3656 1.3507 H 0 0 0 0 0 0 4.9379 -3.8341 0.3083 H 0 0 0 0 0 0 5.7386 -2.2677 0.2964 H 0 0 0 0 0 0 4.5874 -2.6819 1.5907 H 0 0 0 0 0 0 2.9718 3.5431 2.2404 H 0 0 0 0 0 0 4.6489 3.9332 2.6026 H 0 0 0 0 0 0 4.0945 3.9934 0.9339 H 0 0 0 0 0 0 -0.6650 -0.2425 -3.1993 H 0 0 0 0 0 0 -2.6219 1.2522 -2.9644 H 0 0 0 0 0 0 -1.2614 -1.6345 0.8399 H 0 0 0 0 0 0 -6.4750 2.1493 1.1581 H 0 0 0 0 0 0 -6.1977 2.6798 -0.4673 H 0 0 0 0 0 0 -2.2739 -1.1772 2.5371 H 0 0 0 0 0 0 -3.6887 -0.5125 3.2372 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 14 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03814864 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -131.197 > 0.000174971 > 1 $$$$ ZINC03814863 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.0496 3.3540 1.7139 C 0 0 0 0 0 0 0.1930 1.9001 1.6657 N 0 0 0 0 0 0 1.4595 1.4055 2.2170 C 0 0 0 0 0 0 2.2750 0.5311 1.2770 C 0 0 0 0 0 0 2.9283 -0.6134 1.7726 C 0 0 0 0 0 0 3.6838 -1.4402 0.9200 C 0 0 0 0 0 0 3.7855 -1.1023 -0.4536 C 0 0 0 0 0 0 3.1390 0.0511 -0.9659 C 0 0 0 0 0 0 2.3916 0.8588 -0.0887 C 0 0 0 0 0 0 3.1877 0.4509 -2.2842 O 0 0 0 0 0 0 3.8903 -0.3645 -3.2099 C 0 0 0 0 0 0 4.2804 -2.5401 1.4980 O 0 0 0 0 0 0 5.0374 -3.4093 0.6688 C 0 0 0 0 0 0 -0.7486 1.0937 1.1144 C 0 0 0 0 0 0 -0.8294 -0.2756 1.4608 C 0 0 0 0 0 0 -1.8094 -1.1073 0.8896 C 0 0 0 0 0 0 -2.7279 -0.6025 -0.0470 C 0 0 0 0 0 0 -2.6462 0.7635 -0.4056 C 0 0 0 0 0 0 -1.6713 1.6040 0.1732 C 0 0 0 0 0 0 -3.5856 1.2076 -1.3528 C 0 0 0 0 0 0 -4.5091 0.3919 -1.8749 N 0 0 0 0 0 0 -4.4825 -0.8625 -1.4573 C 0 0 0 0 0 0 -3.6618 -1.4096 -0.5826 N 0 0 0 0 0 0 -5.4163 -1.6917 -1.9916 N 0 0 0 0 0 0 -3.6263 2.4693 -1.8010 N 0 0 0 0 0 0 -0.9915 3.6413 1.8677 H 0 0 0 0 0 0 0.6199 3.7924 2.5338 H 0 0 0 0 0 0 0.3982 3.8020 0.7826 H 0 0 0 0 0 0 2.1028 2.2363 2.5099 H 0 0 0 0 0 0 1.2499 0.8582 3.1371 H 0 0 0 0 0 0 2.8502 -0.8703 2.8189 H 0 0 0 0 0 0 4.3612 -1.7272 -1.1148 H 0 0 0 0 0 0 1.8914 1.7362 -0.4722 H 0 0 0 0 0 0 4.9497 -0.4300 -2.9589 H 0 0 0 0 0 0 3.4659 -1.3683 -3.2594 H 0 0 0 0 0 0 3.8144 0.0742 -4.2047 H 0 0 0 0 0 0 4.4210 -3.8475 -0.1173 H 0 0 0 0 0 0 5.8860 -2.8921 0.2189 H 0 0 0 0 0 0 5.4325 -4.2271 1.2713 H 0 0 0 0 0 0 -0.1442 -0.7069 2.1736 H 0 0 0 0 0 0 -1.8636 -2.1489 1.1617 H 0 0 0 0 0 0 -1.6312 2.6397 -0.1198 H 0 0 0 0 0 0 -6.1900 -1.2579 -2.4666 H 0 0 0 0 0 0 -5.5638 -2.5701 -1.5238 H 0 0 0 0 0 0 -4.2153 2.6368 -2.6020 H 0 0 0 0 0 0 -2.8059 3.0463 -1.7252 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 14 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03814863 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -138.49 > 9.69851e-05 > 1 $$$$ ZINC03814962 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.0722 -3.3882 1.6555 C 0 0 0 0 0 0 -0.1996 -1.9319 1.6197 N 0 0 0 0 0 0 -1.4525 -1.4240 2.1914 C 0 0 0 0 0 0 -2.2736 -0.5475 1.2588 C 0 0 0 0 0 0 -2.9089 0.6057 1.7577 C 0 0 0 0 0 0 -3.6658 1.4371 0.9107 C 0 0 0 0 0 0 -3.7877 1.0950 -0.4601 C 0 0 0 0 0 0 -3.1602 -0.0675 -0.9753 C 0 0 0 0 0 0 -2.4116 -0.8801 -0.1037 C 0 0 0 0 0 0 -3.2283 -0.4719 -2.2913 O 0 0 0 0 0 0 -3.9320 0.3485 -3.2120 C 0 0 0 0 0 0 -4.2441 2.5451 1.4916 O 0 0 0 0 0 0 -4.9736 3.4371 0.6621 C 0 0 0 0 0 0 0.7376 -1.1277 1.0524 C 0 0 0 0 0 0 1.6875 -1.6298 0.1429 C 0 0 0 0 0 0 2.6299 -0.7526 -0.4241 C 0 0 0 0 0 0 3.6048 -1.1684 -1.3419 C 0 0 0 0 0 0 4.5008 -0.3210 -1.8454 N 0 0 0 0 0 0 4.3982 0.9290 -1.4369 C 0 0 0 0 0 0 3.5306 1.4401 -0.5901 N 0 0 0 0 0 0 2.6252 0.5944 -0.0715 C 0 0 0 0 0 0 1.7256 1.0859 0.7970 N 0 0 0 0 0 0 0.8117 0.2560 1.3280 C 0 0 0 0 0 0 5.3060 1.8005 -1.9576 N 0 0 0 0 0 0 3.7213 -2.4302 -1.7773 N 0 0 0 0 0 0 0.9624 -3.6901 1.8241 H 0 0 0 0 0 0 -0.6605 -3.8296 2.4612 H 0 0 0 0 0 0 -0.4119 -3.8247 0.7153 H 0 0 0 0 0 0 -2.0994 -2.2465 2.5004 H 0 0 0 0 0 0 -1.2233 -0.8726 3.1046 H 0 0 0 0 0 0 -2.8150 0.8672 2.8016 H 0 0 0 0 0 0 -4.3647 1.7238 -1.1165 H 0 0 0 0 0 0 -1.9271 -1.7652 -0.4894 H 0 0 0 0 0 0 -4.9878 0.4270 -2.9493 H 0 0 0 0 0 0 -3.4969 1.3472 -3.2697 H 0 0 0 0 0 0 -3.8724 -0.0943 -4.2061 H 0 0 0 0 0 0 -5.3432 4.2669 1.2644 H 0 0 0 0 0 0 -4.3440 3.8559 -0.1242 H 0 0 0 0 0 0 -5.8378 2.9464 0.2124 H 0 0 0 0 0 0 1.6930 -2.6727 -0.1289 H 0 0 0 0 0 0 0.1260 0.7273 2.0152 H 0 0 0 0 0 0 6.1100 1.4094 -2.4194 H 0 0 0 0 0 0 5.3881 2.6986 -1.5098 H 0 0 0 0 0 0 2.9367 -3.0591 -1.7488 H 0 0 0 0 0 0 4.3707 -2.5752 -2.5364 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 14 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03814962 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -163.598 > 5.50328e-05 > 1 $$$$ ZINC03814875 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.1261 -3.5072 1.2324 C 0 0 0 0 0 0 4.7832 -2.3763 0.6816 O 0 0 0 0 0 0 4.0485 -1.2270 0.4678 C 0 0 0 0 0 0 2.6555 -1.1247 0.7026 C 0 0 0 0 0 0 1.9700 0.0808 0.4554 C 0 0 0 0 0 0 2.6809 1.1991 -0.0309 C 0 0 0 0 0 0 4.0742 1.1203 -0.2728 C 0 0 0 0 0 0 4.7429 -0.0989 -0.0223 C 0 0 0 0 0 0 6.0933 -0.1861 -0.2396 O 0 0 0 0 0 0 6.4189 -0.5479 -1.5702 C 0 0 0 0 0 0 4.8336 2.1706 -0.7494 O 0 0 0 0 0 0 4.2014 3.4247 -0.9540 C 0 0 0 0 0 0 0.6431 0.1317 0.6915 N 0 0 0 0 0 0 -0.2412 1.2736 0.5146 C 0 0 0 0 0 0 -1.7108 0.9101 0.7920 C 0 0 1 0 0 0 -2.5938 2.1693 0.8006 C 0 0 0 0 0 0 -4.0465 1.8481 1.1805 C 0 0 0 0 0 0 -4.6080 0.6786 0.3956 C 0 0 0 0 0 0 -3.7679 -0.2481 -0.2548 C 0 0 0 0 0 0 -4.4281 -1.2787 -0.9409 C 0 0 0 0 0 0 -5.7605 -1.3831 -0.9707 N 0 0 0 0 0 0 -6.4303 -0.4487 -0.3185 C 0 0 0 0 0 0 -5.9473 0.5699 0.3657 N 0 0 0 0 0 0 -7.7826 -0.5496 -0.3464 N 0 0 0 0 0 0 -3.7592 -2.2187 -1.6094 N 0 0 0 0 0 0 -2.2470 -0.1276 -0.2207 C 0 0 0 0 0 0 4.8491 -4.3116 1.3670 H 0 0 0 0 0 0 3.6974 -3.2829 2.2101 H 0 0 0 0 0 0 3.3434 -3.8759 0.5682 H 0 0 0 0 0 0 2.0972 -1.9695 1.0728 H 0 0 0 0 0 0 2.1481 2.1170 -0.2157 H 0 0 0 0 0 0 5.9994 -1.5215 -1.8280 H 0 0 0 0 0 0 6.0526 0.1911 -2.2840 H 0 0 0 0 0 0 7.5016 -0.6098 -1.6770 H 0 0 0 0 0 0 3.4235 3.3592 -1.7159 H 0 0 0 0 0 0 3.7722 3.8111 -0.0286 H 0 0 0 0 0 0 4.9408 4.1467 -1.3003 H 0 0 0 0 0 0 0.2162 -0.6955 1.0849 H 0 0 0 0 0 0 -0.1387 1.6642 -0.4993 H 0 0 0 0 0 0 0.0799 2.0647 1.1944 H 0 0 0 0 0 0 -1.7737 0.4765 1.7921 H 0 0 0 0 0 0 -2.5787 2.6194 -0.1929 H 0 0 0 0 0 0 -2.1954 2.9166 1.4870 H 0 0 0 0 0 0 -4.6764 2.7253 1.0280 H 0 0 0 0 0 0 -4.1078 1.5978 2.2398 H 0 0 0 0 0 0 -8.1517 -1.4429 -0.6229 H 0 0 0 0 0 0 -8.2774 -0.0169 0.3478 H 0 0 0 0 0 0 -4.3021 -2.7951 -2.2325 H 0 0 0 0 0 0 -2.8043 -2.0429 -1.8718 H 0 0 0 0 0 0 -1.9245 0.1441 -1.2268 H 0 0 0 0 0 0 -1.8129 -1.1056 -0.0099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 31 1 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 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC03814875 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 15_S_14_26_16_41 > -118.914 > 7.7821e-05 > 1 $$$$ ZINC03815016 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.3417 -2.2961 0.0209 C 0 0 0 0 0 0 -1.6495 -0.9509 0.6772 C 0 0 0 0 0 0 -1.0636 -0.6393 1.9291 C 0 0 0 0 0 0 -1.4592 0.5498 2.5560 C 0 0 0 0 0 0 -2.3298 1.4188 2.0327 N 0 0 0 0 0 0 -2.8549 1.1685 0.8222 C 0 0 0 0 0 0 -2.5325 0.0134 0.0950 C 0 0 0 0 0 0 -3.1378 -0.0719 -1.1844 C 0 0 0 0 0 0 -3.9822 0.8516 -1.6411 N 0 0 0 0 0 0 -4.2187 1.8632 -0.8365 C 0 0 0 0 0 0 -3.7052 2.0924 0.3471 N 0 0 0 0 0 0 -5.0895 2.8022 -1.3003 N 0 0 0 0 0 0 -2.9174 -1.0392 -2.0825 N 0 0 0 0 0 0 -0.0363 -1.5196 2.6435 C 0 0 0 0 0 0 1.1780 -1.8485 1.8877 N 0 0 0 0 0 0 1.6614 -3.2113 2.0963 C 0 0 0 0 0 0 1.8493 -0.9756 1.0923 C 0 0 0 0 0 0 1.8737 0.4036 1.3855 C 0 0 0 0 0 0 2.5562 1.3048 0.5501 C 0 0 0 0 0 0 3.2393 0.8441 -0.6009 C 0 0 0 0 0 0 3.2353 -0.5364 -0.9019 C 0 0 0 0 0 0 2.5417 -1.4340 -0.0512 C 0 0 0 0 0 0 3.9182 -0.9301 -2.0355 O 0 0 0 0 0 0 3.9724 -2.3126 -2.3510 C 0 0 0 0 0 0 3.9251 1.6731 -1.4642 O 0 0 0 0 0 0 3.9154 3.0700 -1.2127 C 0 0 0 0 0 0 -0.6344 -2.1710 -0.7990 H 0 0 0 0 0 0 -0.9150 -3.0147 0.7162 H 0 0 0 0 0 0 -2.2501 -2.7731 -0.3455 H 0 0 0 0 0 0 -1.0547 0.8255 3.5187 H 0 0 0 0 0 0 -5.3340 2.7714 -2.2759 H 0 0 0 0 0 0 -5.1313 3.6790 -0.8075 H 0 0 0 0 0 0 -3.2759 -0.8629 -3.0087 H 0 0 0 0 0 0 -2.0577 -1.5591 -2.0351 H 0 0 0 0 0 0 0.2718 -1.0373 3.5726 H 0 0 0 0 0 0 -0.5501 -2.4332 2.9469 H 0 0 0 0 0 0 1.2642 -3.8828 1.3346 H 0 0 0 0 0 0 2.7509 -3.2499 2.0510 H 0 0 0 0 0 0 1.3682 -3.5954 3.0743 H 0 0 0 0 0 0 1.3727 0.7881 2.2598 H 0 0 0 0 0 0 2.5399 2.3491 0.8182 H 0 0 0 0 0 0 2.5166 -2.4863 -0.2792 H 0 0 0 0 0 0 4.4481 -2.8857 -1.5541 H 0 0 0 0 0 0 2.9779 -2.7160 -2.5457 H 0 0 0 0 0 0 4.5659 -2.4506 -3.2547 H 0 0 0 0 0 0 2.9011 3.4712 -1.2270 H 0 0 0 0 0 0 4.3862 3.3063 -0.2576 H 0 0 0 0 0 0 4.4813 3.5787 -1.9930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC03815016 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -132.395 > 7.07565e-05 > 1 $$$$ ZINC03814836 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 9.8000 0.0150 -1.5095 C 0 0 0 0 0 0 8.2760 0.1726 -1.4803 C 0 0 0 0 0 0 7.6566 -0.3781 -0.1881 C 0 0 0 0 0 0 6.2112 -0.2110 -0.1961 N 0 0 0 0 0 0 5.4128 -0.5766 0.8131 C 0 0 0 0 0 0 5.8280 -1.1188 1.8347 O 0 0 0 0 0 0 3.9445 -0.3544 0.5887 C 0 0 0 0 0 0 3.4743 0.7659 -0.1353 C 0 0 0 0 0 0 2.0920 0.9659 -0.3227 C 0 0 0 0 0 0 1.1601 0.0538 0.2187 C 0 0 0 0 0 0 1.6259 -1.0539 0.9539 C 0 0 0 0 0 0 3.0076 -1.2530 1.1422 C 0 0 0 0 0 0 -0.1640 0.2167 0.0559 N 0 0 0 0 0 0 -0.8718 1.2824 -0.6350 C 0 0 0 0 0 0 -2.3869 1.1258 -0.5961 C 0 0 0 0 0 0 -3.2235 2.1348 -1.1126 C 0 0 0 0 0 0 -4.5642 2.0439 -1.1014 N 0 0 0 0 0 0 -5.1015 0.9237 -0.5637 C 0 0 0 0 0 0 -4.2364 -0.0962 -0.0416 C 0 0 0 0 0 0 -2.8843 -0.0044 -0.0553 N 0 0 0 0 0 0 -4.9172 -1.2111 0.4874 C 0 0 0 0 0 0 -6.2417 -1.3517 0.5148 N 0 0 0 0 0 0 -6.9147 -0.3262 -0.0023 C 0 0 0 0 0 0 -6.4375 0.7926 -0.5356 N 0 0 0 0 0 0 -8.2360 -0.4356 0.0123 N 0 0 0 0 0 0 -4.2276 -2.2375 1.0067 N 0 0 0 0 0 0 10.2684 0.5471 -0.6808 H 0 0 0 0 0 0 10.0902 -1.0340 -1.4399 H 0 0 0 0 0 0 10.2157 0.4128 -2.4357 H 0 0 0 0 0 0 7.8489 -0.3405 -2.3432 H 0 0 0 0 0 0 8.0256 1.2289 -1.5896 H 0 0 0 0 0 0 8.0732 0.1349 0.6812 H 0 0 0 0 0 0 7.8942 -1.4376 -0.0741 H 0 0 0 0 0 0 5.7731 0.1694 -1.0188 H 0 0 0 0 0 0 4.1664 1.4887 -0.5410 H 0 0 0 0 0 0 1.7621 1.8293 -0.8800 H 0 0 0 0 0 0 0.9305 -1.7591 1.3851 H 0 0 0 0 0 0 3.3526 -2.1021 1.7158 H 0 0 0 0 0 0 -0.8011 -0.4607 0.4595 H 0 0 0 0 0 0 -0.6071 2.2401 -0.1847 H 0 0 0 0 0 0 -0.5515 1.3117 -1.6773 H 0 0 0 0 0 0 -2.8118 3.0354 -1.5436 H 0 0 0 0 0 0 -8.8129 0.3107 -0.3400 H 0 0 0 0 0 0 -8.6794 -1.2407 0.4232 H 0 0 0 0 0 0 -4.6974 -3.1036 1.2142 H 0 0 0 0 0 0 -3.2282 -2.2533 0.8689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 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 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 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 M END > ZINC03814836 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -65.1986 > 9.05732e-05 > 1 $$$$ ZINC03814954 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.6380 0.9467 -1.0230 C 0 0 0 0 0 0 1.5857 -0.1542 -0.5431 C 0 0 0 0 0 0 1.0633 -1.4328 -0.2277 C 0 0 0 0 0 0 1.9658 -2.4382 0.1416 C 0 0 0 0 0 0 3.2887 -2.2602 0.2241 N 0 0 0 0 0 0 3.8026 -1.0472 -0.0375 C 0 0 0 0 0 0 2.9971 0.0408 -0.4055 C 0 0 0 0 0 0 3.6961 1.2581 -0.6065 C 0 0 0 0 0 0 5.0196 1.3527 -0.4869 N 0 0 0 0 0 0 5.6488 0.2450 -0.1653 C 0 0 0 0 0 0 5.1354 -0.9353 0.0797 N 0 0 0 0 0 0 7.0029 0.3407 -0.0529 N 0 0 0 0 0 0 3.1331 2.4352 -0.9040 N 0 0 0 0 0 0 -0.4237 -1.7773 -0.2769 C 0 0 0 0 0 0 -1.2666 -1.0148 0.6438 N 0 0 0 0 0 0 -0.7395 -0.8255 1.9934 C 0 0 0 0 0 0 -2.5253 -0.6320 0.3171 C 0 0 0 0 0 0 -3.3645 -1.5368 -0.3687 C 0 0 0 0 0 0 -4.6787 -1.1825 -0.7194 C 0 0 0 0 0 0 -5.1803 0.0973 -0.3912 C 0 0 0 0 0 0 -4.3412 1.0035 0.2842 C 0 0 0 0 0 0 -3.0123 0.6627 0.6438 C 0 0 0 0 0 0 -2.1555 1.5484 1.2718 O 0 0 0 0 0 0 -2.6473 2.8268 1.6435 C 0 0 0 0 0 0 -6.4523 0.5325 -0.6929 O 0 0 0 0 0 0 -7.3259 -0.3622 -1.3664 C 0 0 0 0 0 0 0.5030 1.6999 -0.2467 H 0 0 0 0 0 0 1.0132 1.4168 -1.9315 H 0 0 0 0 0 0 -0.3527 0.5825 -1.2841 H 0 0 0 0 0 0 1.6155 -3.4306 0.3841 H 0 0 0 0 0 0 7.4046 1.2626 -0.0212 H 0 0 0 0 0 0 7.4852 -0.4242 0.3897 H 0 0 0 0 0 0 2.1525 2.5832 -0.7357 H 0 0 0 0 0 0 3.7288 3.2480 -0.8622 H 0 0 0 0 0 0 -0.5582 -2.8379 -0.0589 H 0 0 0 0 0 0 -0.7674 -1.6397 -1.3034 H 0 0 0 0 0 0 -0.1779 -1.7001 2.3229 H 0 0 0 0 0 0 -0.0740 0.0379 2.0241 H 0 0 0 0 0 0 -1.5428 -0.6587 2.7122 H 0 0 0 0 0 0 -3.0109 -2.5257 -0.6176 H 0 0 0 0 0 0 -5.2810 -1.9135 -1.2360 H 0 0 0 0 0 0 -4.7517 1.9744 0.5102 H 0 0 0 0 0 0 -2.9446 3.4090 0.7703 H 0 0 0 0 0 0 -3.4899 2.7464 2.3316 H 0 0 0 0 0 0 -1.8584 3.3794 2.1534 H 0 0 0 0 0 0 -8.2873 0.1260 -1.5260 H 0 0 0 0 0 0 -6.9329 -0.6429 -2.3444 H 0 0 0 0 0 0 -7.5074 -1.2619 -0.7769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC03814954 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -132.083 > 6.83601e-05 > 1 $$$$ ZINC03815021 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.9054 -3.7028 0.1623 C 0 0 0 0 0 0 -4.6145 -2.4771 0.2586 O 0 0 0 0 0 0 -3.9206 -1.2981 0.0722 C 0 0 0 0 0 0 -2.5213 -1.2292 -0.1350 C 0 0 0 0 0 0 -1.8789 0.0120 -0.3133 C 0 0 0 0 0 0 -2.6411 1.2003 -0.2850 C 0 0 0 0 0 0 -4.0418 1.1555 -0.0792 C 0 0 0 0 0 0 -4.6662 -0.0989 0.1007 C 0 0 0 0 0 0 -6.0227 -0.1560 0.2866 O 0 0 0 0 0 0 -6.4005 -0.0648 1.6491 C 0 0 0 0 0 0 -4.8501 2.2742 -0.0361 O 0 0 0 0 0 0 -4.2637 3.5441 -0.2762 C 0 0 0 0 0 0 -0.5435 0.0262 -0.5062 N 0 0 0 0 0 0 0.2887 1.1765 -0.8215 C 0 0 0 0 0 0 1.7713 0.8606 -0.7975 C 0 0 0 0 0 0 2.3685 0.2475 0.3148 C 0 0 0 0 0 0 3.7552 -0.0027 0.2854 C 0 0 0 0 0 0 4.4463 -0.6169 1.3422 C 0 0 0 0 0 0 5.7566 -0.8502 1.2818 N 0 0 0 0 0 0 6.3553 -0.4695 0.1700 C 0 0 0 0 0 0 5.8267 0.1231 -0.8791 N 0 0 0 0 0 0 4.5055 0.3608 -0.8328 C 0 0 0 0 0 0 3.9297 0.9635 -1.8913 N 0 0 0 0 0 0 2.6075 1.2071 -1.8718 C 0 0 0 0 0 0 7.6937 -0.7130 0.1032 N 0 0 0 0 0 0 3.8573 -1.0133 2.4788 N 0 0 0 0 0 0 -4.6013 -4.5309 0.2960 H 0 0 0 0 0 0 -3.1438 -3.7846 0.9388 H 0 0 0 0 0 0 -3.4399 -3.8190 -0.8173 H 0 0 0 0 0 0 -1.9251 -2.1275 -0.1570 H 0 0 0 0 0 0 -2.1445 2.1462 -0.4221 H 0 0 0 0 0 0 -5.9770 -0.8839 2.2321 H 0 0 0 0 0 0 -6.0779 0.8805 2.0875 H 0 0 0 0 0 0 -7.4858 -0.1201 1.7314 H 0 0 0 0 0 0 -5.0385 4.3097 -0.2381 H 0 0 0 0 0 0 -3.5205 3.7899 0.4834 H 0 0 0 0 0 0 -3.8032 3.5909 -1.2640 H 0 0 0 0 0 0 -0.1036 -0.8728 -0.6474 H 0 0 0 0 0 0 0.0078 1.5625 -1.8032 H 0 0 0 0 0 0 0.1035 1.9734 -0.0995 H 0 0 0 0 0 0 1.7643 -0.0244 1.1673 H 0 0 0 0 0 0 2.2057 1.6927 -2.7491 H 0 0 0 0 0 0 8.2116 -0.2597 -0.6317 H 0 0 0 0 0 0 8.1656 -0.9673 0.9548 H 0 0 0 0 0 0 4.4432 -1.3824 3.2131 H 0 0 0 0 0 0 2.9148 -0.7647 2.7267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 31 1 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 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 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 M END > ZINC03815021 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -134.429 > 9.87605e-05 > 1 $$$$ ZINC03814830 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.3355 -1.9119 -0.2832 C 0 0 0 0 0 0 -2.4635 -0.9002 -0.1726 C 0 0 0 0 0 0 -3.7905 -1.3686 -0.0684 C 0 0 0 0 0 0 -4.8725 -0.4689 0.0222 C 0 0 0 0 0 0 -4.6102 0.9163 0.0052 C 0 0 0 0 0 0 -3.2903 1.4057 -0.0936 C 0 0 0 0 0 0 -2.2077 0.4938 -0.1809 C 0 0 0 0 0 0 -0.9365 0.9421 -0.2611 N 0 0 0 0 0 0 -0.4240 1.5103 -1.5019 C 0 0 0 0 0 0 -0.1221 1.0206 0.9501 C 0 0 0 0 0 0 1.3822 0.9296 0.7385 C 0 0 0 0 0 0 2.2103 2.0579 0.9008 C 0 0 0 0 0 0 3.5410 2.0170 0.7082 N 0 0 0 0 0 0 4.0705 0.8259 0.3415 C 0 0 0 0 0 0 3.2131 -0.3138 0.1861 C 0 0 0 0 0 0 1.8750 -0.2695 0.3833 N 0 0 0 0 0 0 3.8809 -1.4924 -0.1987 C 0 0 0 0 0 0 5.1920 -1.5849 -0.4224 N 0 0 0 0 0 0 5.8606 -0.4489 -0.2376 C 0 0 0 0 0 0 5.3946 0.7401 0.1275 N 0 0 0 0 0 0 7.1687 -0.5094 -0.4483 N 0 0 0 0 0 0 3.1887 -2.6273 -0.3733 N 0 0 0 0 0 0 -3.0693 2.9082 -0.0948 C 0 0 0 0 0 0 -6.2853 -0.9782 0.1354 C 0 0 0 0 0 0 -6.4797 -2.2146 0.1468 O 0 0 0 0 0 0 -7.2182 -0.1474 0.2165 O 0 5 0 0 0 0 -0.6610 -1.6440 -1.0963 H 0 0 0 0 0 0 -0.7641 -1.9425 0.6436 H 0 0 0 0 0 0 -1.7213 -2.9118 -0.4811 H 0 0 0 0 0 0 -4.0032 -2.4281 -0.0583 H 0 0 0 0 0 0 -5.4478 1.5956 0.0737 H 0 0 0 0 0 0 -0.0619 2.5265 -1.3459 H 0 0 0 0 0 0 0.3944 0.9031 -1.8901 H 0 0 0 0 0 0 -1.2027 1.5420 -2.2660 H 0 0 0 0 0 0 -0.3560 1.9538 1.4628 H 0 0 0 0 0 0 -0.4166 0.2238 1.6349 H 0 0 0 0 0 0 1.7970 3.0153 1.1812 H 0 0 0 0 0 0 7.7439 0.3049 -0.3096 H 0 0 0 0 0 0 7.6042 -1.3795 -0.7056 H 0 0 0 0 0 0 3.6014 -3.3972 -0.8722 H 0 0 0 0 0 0 2.1802 -2.5477 -0.3670 H 0 0 0 0 0 0 -2.7261 3.2356 -1.0754 H 0 0 0 0 0 0 -3.9910 3.4416 0.1376 H 0 0 0 0 0 0 -2.3238 3.1867 0.6486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 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 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC03814830 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -52.9971 > 5.30959e-05 > 1 $$$$ ZINC03814953 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.6634 1.0035 -1.0724 C 0 0 0 0 0 0 1.5113 -0.1332 -0.4984 C 0 0 0 0 0 0 0.8781 -1.3282 -0.0769 C 0 0 0 0 0 0 1.6885 -2.3764 0.3773 C 0 0 0 0 0 0 3.0225 -2.3117 0.4474 N 0 0 0 0 0 0 3.6413 -1.1748 0.0894 C 0 0 0 0 0 0 2.9352 -0.0547 -0.3740 C 0 0 0 0 0 0 3.7397 1.0726 -0.6783 C 0 0 0 0 0 0 5.0669 1.0580 -0.5641 N 0 0 0 0 0 0 5.5947 -0.0656 -0.1334 C 0 0 0 0 0 0 4.9795 -1.1734 0.1995 N 0 0 0 0 0 0 6.9513 -0.0775 -0.0122 N 0 0 0 0 0 0 3.2840 2.2638 -1.0834 N 0 0 0 0 0 0 -0.6342 -1.5401 -0.0991 C 0 0 0 0 0 0 -1.3993 -0.6287 0.7519 N 0 0 0 0 0 0 -0.8496 -0.3787 2.0825 C 0 0 0 0 0 0 -2.6303 -0.1789 0.3991 C 0 0 0 0 0 0 -3.5405 -1.0646 -0.2213 C 0 0 0 0 0 0 -4.8312 -0.6530 -0.6011 C 0 0 0 0 0 0 -5.2161 0.6843 -0.3547 C 0 0 0 0 0 0 -4.3191 1.5812 0.2535 C 0 0 0 0 0 0 -3.0176 1.1686 0.6342 C 0 0 0 0 0 0 -2.0943 2.0307 1.1959 O 0 0 0 0 0 0 -2.4886 3.3632 1.4842 C 0 0 0 0 0 0 -5.6408 -1.5978 -1.1936 O 0 0 0 0 0 0 -6.9531 -1.2130 -1.5763 C 0 0 0 0 0 0 1.0734 1.3582 -2.0175 H 0 0 0 0 0 0 -0.3578 0.7091 -1.3022 H 0 0 0 0 0 0 0.6019 1.8296 -0.3640 H 0 0 0 0 0 0 1.2515 -3.3095 0.7011 H 0 0 0 0 0 0 7.4599 0.6577 -0.4738 H 0 0 0 0 0 0 7.3898 -0.9765 0.1023 H 0 0 0 0 0 0 3.9538 3.0179 -1.0803 H 0 0 0 0 0 0 2.3287 2.5156 -0.8941 H 0 0 0 0 0 0 -0.9704 -1.4601 -1.1342 H 0 0 0 0 0 0 -0.8628 -2.5618 0.2082 H 0 0 0 0 0 0 -0.1164 0.4276 2.0455 H 0 0 0 0 0 0 -1.6319 -0.0928 2.7868 H 0 0 0 0 0 0 -0.3583 -1.2677 2.4790 H 0 0 0 0 0 0 -3.2610 -2.0916 -0.3996 H 0 0 0 0 0 0 -6.1940 1.0505 -0.6267 H 0 0 0 0 0 0 -4.6575 2.5930 0.4094 H 0 0 0 0 0 0 -3.3294 3.3900 2.1786 H 0 0 0 0 0 0 -1.6573 3.8882 1.9545 H 0 0 0 0 0 0 -2.7488 3.9075 0.5755 H 0 0 0 0 0 0 -7.5412 -0.8910 -0.7159 H 0 0 0 0 0 0 -6.9337 -0.4160 -2.3209 H 0 0 0 0 0 0 -7.4626 -2.0673 -2.0219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC03814953 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -128.428 > 0.000135898 > 1 $$$$ ZINC03814888 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.0687 0.2392 3.2370 C 0 0 0 0 0 0 -1.5515 -1.0241 2.5177 C 0 0 0 0 0 0 -1.4850 -0.8912 1.0653 N 0 0 0 0 0 0 -0.6063 -1.8262 0.3670 C 0 0 0 0 0 0 0.8895 -1.4899 0.5360 C 0 0 1 0 0 0 1.7689 -2.5604 -0.1340 C 0 0 0 0 0 0 3.2660 -2.2937 0.0795 C 0 0 0 0 0 0 3.6528 -0.8697 -0.2670 C 0 0 0 0 0 0 2.6982 0.1649 -0.2970 C 0 0 0 0 0 0 3.1917 1.4332 -0.6311 C 0 0 0 0 0 0 4.4842 1.6539 -0.8946 N 0 0 0 0 0 0 5.2767 0.5978 -0.8237 C 0 0 0 0 0 0 4.9517 -0.6478 -0.5352 N 0 0 0 0 0 0 6.5888 0.8146 -1.0911 N 0 0 0 0 0 0 2.3903 2.4965 -0.7025 N 0 0 0 0 0 0 1.2224 -0.0803 0.0005 C 0 0 0 0 0 0 -2.5056 -0.3124 0.3947 C 0 0 0 0 0 0 -3.6136 -1.1043 0.0267 C 0 0 0 0 0 0 -4.7040 -0.5580 -0.6752 C 0 0 0 0 0 0 -4.6727 0.8151 -1.0130 C 0 0 0 0 0 0 -3.5705 1.6132 -0.6526 C 0 0 0 0 0 0 -2.4722 1.0635 0.0546 C 0 0 0 0 0 0 -1.3644 1.8022 0.4231 O 0 0 0 0 0 0 -1.3419 3.1890 0.1248 C 0 0 0 0 0 0 -5.7394 -1.4119 -0.9885 O 0 0 0 0 0 0 -6.8514 -0.8862 -1.6982 C 0 0 0 0 0 0 -0.0401 0.4784 2.9679 H 0 0 0 0 0 0 -1.6895 1.0995 2.9872 H 0 0 0 0 0 0 -1.1075 0.1076 4.3181 H 0 0 0 0 0 0 -2.5794 -1.2411 2.8129 H 0 0 0 0 0 0 -0.9564 -1.8771 2.8467 H 0 0 0 0 0 0 -0.8063 -2.8348 0.7315 H 0 0 0 0 0 0 -0.8555 -1.8367 -0.6959 H 0 0 0 0 0 0 1.1297 -1.5066 1.6002 H 0 0 0 0 0 0 1.5180 -3.5530 0.2397 H 0 0 0 0 0 0 1.5611 -2.5683 -1.2048 H 0 0 0 0 0 0 3.5310 -2.4670 1.1226 H 0 0 0 0 0 0 3.8592 -2.9883 -0.5162 H 0 0 0 0 0 0 6.8009 1.6716 -1.5718 H 0 0 0 0 0 0 7.1317 -0.0041 -1.3037 H 0 0 0 0 0 0 1.4807 2.4314 -0.2751 H 0 0 0 0 0 0 2.8346 3.3998 -0.7131 H 0 0 0 0 0 0 0.6700 0.1031 -0.9223 H 0 0 0 0 0 0 0.8780 0.6627 0.7189 H 0 0 0 0 0 0 -3.6312 -2.1513 0.2888 H 0 0 0 0 0 0 -5.4824 1.2829 -1.5514 H 0 0 0 0 0 0 -3.5931 2.6529 -0.9370 H 0 0 0 0 0 0 -1.3665 3.3651 -0.9514 H 0 0 0 0 0 0 -2.1722 3.7135 0.5995 H 0 0 0 0 0 0 -0.4183 3.6224 0.5079 H 0 0 0 0 0 0 -6.5545 -0.4977 -2.6733 H 0 0 0 0 0 0 -7.5778 -1.6809 -1.8680 H 0 0 0 0 0 0 -7.3505 -0.0994 -1.1311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 25 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 1 0 0 0 23 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 M END > ZINC03814888 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_4_16_6_34 > -128.322 > 6.34073e-05 > 1 $$$$ ZINC03814868 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.4923 -3.7059 -0.1110 C 0 0 0 0 0 0 4.9812 -2.4131 0.2112 O 0 0 0 0 0 0 4.1568 -1.3271 -0.0018 C 0 0 0 0 0 0 2.8688 -1.4181 -0.5830 C 0 0 0 0 0 0 2.0895 -0.2611 -0.7726 C 0 0 0 0 0 0 2.5848 0.9960 -0.3769 C 0 0 0 0 0 0 3.8697 1.1108 0.2060 C 0 0 0 0 0 0 4.6454 -0.0579 0.3841 C 0 0 0 0 0 0 5.8858 0.0354 0.9600 O 0 0 0 0 0 0 6.9132 0.3015 0.0217 C 0 0 0 0 0 0 4.4217 2.3075 0.6156 O 0 0 0 0 0 0 3.6468 3.4890 0.4817 C 0 0 0 0 0 0 0.7073 -0.3637 -1.3767 C 0 0 0 0 0 0 -0.3245 -0.1287 -0.3835 N 0 0 0 0 0 0 -1.6523 -0.1019 -0.5693 C 0 0 0 0 0 0 -2.2283 -0.2815 -1.8453 C 0 0 0 0 0 0 -3.6253 -0.2410 -1.9993 C 0 0 0 0 0 0 -4.4696 -0.0256 -0.8942 C 0 0 0 0 0 0 -3.8846 0.1471 0.3836 C 0 0 0 0 0 0 -2.4838 0.1134 0.5456 C 0 0 0 0 0 0 -4.7814 0.3563 1.4466 C 0 0 0 0 0 0 -6.1060 0.3955 1.2612 N 0 0 0 0 0 0 -6.5283 0.2184 0.0208 C 0 0 0 0 0 0 -5.8035 0.0150 -1.0617 N 0 0 0 0 0 0 -7.8734 0.2508 -0.1649 N 0 0 0 0 0 0 -4.3813 0.5300 2.7131 N 0 0 0 0 0 0 5.2485 -4.4487 0.1425 H 0 0 0 0 0 0 4.2841 -3.7987 -1.1776 H 0 0 0 0 0 0 3.5923 -3.9452 0.4571 H 0 0 0 0 0 0 2.4569 -2.3676 -0.8872 H 0 0 0 0 0 0 1.9548 1.8587 -0.5300 H 0 0 0 0 0 0 6.7516 1.2537 -0.4853 H 0 0 0 0 0 0 7.8726 0.3535 0.5359 H 0 0 0 0 0 0 6.9761 -0.4882 -0.7284 H 0 0 0 0 0 0 3.4117 3.6953 -0.5632 H 0 0 0 0 0 0 2.7219 3.4269 1.0566 H 0 0 0 0 0 0 4.2157 4.3363 0.8644 H 0 0 0 0 0 0 0.6194 0.3691 -2.1805 H 0 0 0 0 0 0 0.5682 -1.3493 -1.8241 H 0 0 0 0 0 0 0.0249 -0.0128 0.5578 H 0 0 0 0 0 0 -1.6131 -0.4483 -2.7162 H 0 0 0 0 0 0 -4.0704 -0.3746 -2.9722 H 0 0 0 0 0 0 -2.0520 0.2597 1.5229 H 0 0 0 0 0 0 -8.4278 0.6301 0.5845 H 0 0 0 0 0 0 -8.2011 0.3502 -1.1109 H 0 0 0 0 0 0 -3.4578 0.2547 3.0007 H 0 0 0 0 0 0 -5.0970 0.5207 3.4235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 31 1 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 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 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 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03814868 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -137.78 > 7.06103e-05 > 1 $$$$ ZINC01489187 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.5440 -0.1117 1.8951 C 0 0 0 0 0 0 2.2040 -0.3658 0.5387 C 0 0 0 0 0 0 1.4024 -0.7371 -0.5693 C 0 0 0 0 0 0 2.0430 -0.9726 -1.7937 C 0 0 0 0 0 0 3.3623 -0.8578 -1.9795 N 0 0 0 0 0 0 4.1406 -0.4989 -0.9459 C 0 0 0 0 0 0 3.6150 -0.2447 0.3304 C 0 0 0 0 0 0 4.5768 0.1228 1.3065 C 0 0 0 0 0 0 5.8763 0.2209 1.0310 N 0 0 0 0 0 0 6.2253 -0.0509 -0.2060 C 0 0 0 0 0 0 5.4535 -0.3973 -1.2062 N 0 0 0 0 0 0 7.5555 0.0414 -0.4834 N 0 0 0 0 0 0 4.3142 0.4121 2.5867 N 0 0 0 0 0 0 -0.1076 -0.9149 -0.5014 C 0 0 0 0 0 0 -0.8243 0.3416 -0.3647 N 0 0 0 0 0 0 -2.1477 0.5403 -0.2267 C 0 0 0 0 0 0 -3.0571 -0.5355 -0.1513 C 0 0 0 0 0 0 -4.4382 -0.2949 -0.0092 C 0 0 0 0 0 0 -4.9033 1.0345 0.0663 C 0 0 0 0 0 0 -3.9994 2.1121 -0.0086 C 0 0 0 0 0 0 -2.6106 1.8742 -0.1572 C 0 0 0 0 0 0 -1.6615 2.8747 -0.2369 O 0 0 0 0 0 0 -2.1002 4.2244 -0.1951 C 0 0 0 0 0 0 -5.4046 -1.4661 0.0806 C 0 0 0 0 0 0 -6.6458 -1.0934 -0.2336 F 0 0 0 0 0 0 -5.0331 -2.4387 -0.7521 F 0 0 0 0 0 0 -5.4007 -1.9408 1.3251 F 0 0 0 0 0 0 1.7285 0.9122 2.2209 H 0 0 0 0 0 0 0.4638 -0.2364 1.8943 H 0 0 0 0 0 0 1.9281 -0.8062 2.6420 H 0 0 0 0 0 0 1.4744 -1.2600 -2.6660 H 0 0 0 0 0 0 8.1342 0.5204 0.1860 H 0 0 0 0 0 0 7.8202 0.0516 -1.4547 H 0 0 0 0 0 0 5.1001 0.5358 3.2072 H 0 0 0 0 0 0 3.4282 0.1906 3.0063 H 0 0 0 0 0 0 -0.4554 -1.4162 -1.4064 H 0 0 0 0 0 0 -0.3543 -1.5821 0.3257 H 0 0 0 0 0 0 -0.2872 1.1978 -0.4460 H 0 0 0 0 0 0 -2.7130 -1.5572 -0.2001 H 0 0 0 0 0 0 -5.9596 1.2284 0.1840 H 0 0 0 0 0 0 -4.3981 3.1127 0.0521 H 0 0 0 0 0 0 -2.7730 4.4514 -1.0233 H 0 0 0 0 0 0 -2.5965 4.4536 0.7488 H 0 0 0 0 0 0 -1.2378 4.8854 -0.2818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 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 24 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > ZINC01489187 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.297 > 5.97306e-05 > 1 $$$$ ZINC00598852 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.7766 -0.0018 -1.8949 C 0 0 0 0 0 0 2.4388 0.3048 -0.5487 C 0 0 0 0 0 0 1.6659 0.9138 0.4826 C 0 0 0 0 0 0 2.2498 1.1961 1.7303 C 0 0 0 0 0 0 3.5954 0.8923 1.9688 C 0 0 0 0 0 0 4.3908 0.2991 0.9758 C 0 0 0 0 0 0 3.8191 -0.0027 -0.2950 C 0 0 0 0 0 0 4.7372 -0.6003 -1.2045 C 0 0 0 0 0 0 6.0124 -0.8549 -0.8887 N 0 0 0 0 0 0 6.3950 -0.5240 0.3270 C 0 0 0 0 0 0 5.6763 0.0362 1.2716 N 0 0 0 0 0 0 7.6889 -0.7896 0.6436 N 0 0 0 0 0 0 4.4459 -0.9729 -2.4562 N 0 0 0 0 0 0 0.1976 1.2764 0.3115 C 0 0 0 0 0 0 -0.6627 0.1069 0.3581 N 0 0 0 0 0 0 -1.9986 0.0552 0.1856 C 0 0 0 0 0 0 -2.6443 -1.1937 0.2721 C 0 0 0 0 0 0 -4.0456 -1.2982 0.0959 C 0 0 0 0 0 0 -4.7898 -0.1263 -0.1663 C 0 0 0 0 0 0 -4.1604 1.1350 -0.2587 C 0 0 0 0 0 0 -2.7578 1.2156 -0.0786 C 0 0 0 0 0 0 -4.9678 2.2251 -0.5164 O 0 0 0 0 0 0 -4.3586 3.4975 -0.6720 C 0 0 0 0 0 0 -6.1444 -0.2166 -0.3528 O 0 0 0 0 0 0 -6.8796 -0.0899 0.8517 C 0 0 0 0 0 0 -4.7445 -2.4868 0.1698 O 0 0 0 0 0 0 -4.0185 -3.6867 0.3879 C 0 0 0 0 0 0 2.2796 0.5382 -2.6976 H 0 0 0 0 0 0 1.8118 -1.0719 -2.0991 H 0 0 0 0 0 0 0.7271 0.2744 -1.9581 H 0 0 0 0 0 0 1.6613 1.6472 2.5161 H 0 0 0 0 0 0 4.0418 1.1102 2.9266 H 0 0 0 0 0 0 8.3108 -0.9890 -0.1218 H 0 0 0 0 0 0 8.0571 -0.3363 1.4627 H 0 0 0 0 0 0 3.4905 -1.0198 -2.7655 H 0 0 0 0 0 0 5.1289 -1.5173 -2.9591 H 0 0 0 0 0 0 0.0579 1.8240 -0.6212 H 0 0 0 0 0 0 -0.1034 1.9614 1.1058 H 0 0 0 0 0 0 -0.1765 -0.7575 0.5539 H 0 0 0 0 0 0 -2.0486 -2.0692 0.4755 H 0 0 0 0 0 0 -2.2559 2.1668 -0.1410 H 0 0 0 0 0 0 -3.8571 3.8138 0.2436 H 0 0 0 0 0 0 -3.6449 3.5003 -1.4970 H 0 0 0 0 0 0 -5.1263 4.2372 -0.8988 H 0 0 0 0 0 0 -6.7007 0.8769 1.3242 H 0 0 0 0 0 0 -7.9455 -0.1675 0.6386 H 0 0 0 0 0 0 -6.6199 -0.8787 1.5591 H 0 0 0 0 0 0 -3.2938 -3.8650 -0.4077 H 0 0 0 0 0 0 -3.5055 -3.6728 1.3504 H 0 0 0 0 0 0 -4.7111 -4.5282 0.3964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 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 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 33 1 0 0 0 12 34 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 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC00598852 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -84.1745 > 8.84573e-05 > 1 $$$$ ZINC03814926 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.1059 -4.6001 -0.4415 C 0 0 0 0 0 0 0.1426 -3.1503 -0.6234 N 0 0 0 0 0 0 1.3244 -2.6570 -1.3429 C 0 0 0 0 0 0 2.1119 -1.5705 -0.6193 C 0 0 0 0 0 0 2.4117 -1.6890 0.7514 C 0 0 0 0 0 0 3.1157 -0.6470 1.3867 C 0 0 0 0 0 0 3.5033 0.4832 0.6397 C 0 0 0 0 0 0 3.1540 0.5008 -0.7433 C 0 0 0 0 0 0 2.4695 -0.4996 -1.3553 N 0 0 0 0 0 0 3.5709 1.6584 -1.4384 C 0 0 0 0 0 0 4.2238 2.6753 -0.8521 N 0 0 0 0 0 0 4.4778 2.5255 0.4387 C 0 0 0 0 0 0 4.1714 1.5031 1.2180 N 0 0 0 0 0 0 5.1361 3.5439 1.0418 N 0 0 0 0 0 0 3.3084 1.7942 -2.7450 N 0 0 0 0 0 0 -0.8247 -2.3308 -0.1328 C 0 0 0 0 0 0 -1.0292 -1.0365 -0.6657 C 0 0 0 0 0 0 -2.0261 -0.1852 -0.1510 C 0 0 0 0 0 0 -2.8554 -0.6058 0.9151 C 0 0 0 0 0 0 -2.6567 -1.9009 1.4455 C 0 0 0 0 0 0 -1.6583 -2.7498 0.9296 C 0 0 0 0 0 0 -3.9281 0.2630 1.4995 C 0 0 0 0 0 0 -4.6440 -0.1253 2.4277 O 0 0 0 0 0 0 -4.1359 1.6787 0.9170 C 0 0 0 0 0 0 -3.0264 2.4084 1.0536 F 0 0 0 0 0 0 -4.4573 1.6092 -0.3770 F 0 0 0 0 0 0 -5.1253 2.3105 1.5533 F 0 0 0 0 0 0 0.5179 -4.8743 0.5304 H 0 0 0 0 0 0 -0.9171 -4.9748 -0.4989 H 0 0 0 0 0 0 0.6755 -5.1230 -1.2108 H 0 0 0 0 0 0 2.0222 -3.4701 -1.5449 H 0 0 0 0 0 0 1.0111 -2.2877 -2.3205 H 0 0 0 0 0 0 2.0808 -2.5589 1.2992 H 0 0 0 0 0 0 3.3536 -0.6989 2.4382 H 0 0 0 0 0 0 5.5877 4.2119 0.4396 H 0 0 0 0 0 0 5.5410 3.3514 1.9425 H 0 0 0 0 0 0 2.6566 1.1152 -3.1131 H 0 0 0 0 0 0 3.3069 2.7182 -3.1423 H 0 0 0 0 0 0 -0.4244 -0.6724 -1.4830 H 0 0 0 0 0 0 -2.1299 0.7917 -0.5985 H 0 0 0 0 0 0 -3.2711 -2.2548 2.2621 H 0 0 0 0 0 0 -1.5378 -3.7239 1.3785 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 2 16 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 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 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 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 24 27 1 0 0 0 M END > ZINC03814926 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -37.5089 > 4.06723e-05 > 1 $$$$ ZINC03814952 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.3689 -3.3311 0.1991 C 0 0 0 0 0 0 -6.7719 -1.9229 0.2023 C 0 0 0 0 0 0 -5.3646 -2.0344 0.0472 O 0 0 0 0 0 0 -4.6142 -0.8785 0.0161 C 0 0 0 0 0 0 -5.1514 0.4254 0.1392 C 0 0 0 0 0 0 -4.3081 1.5524 0.0967 C 0 0 0 0 0 0 -2.9099 1.4019 -0.0697 C 0 0 0 0 0 0 -2.3740 0.1014 -0.1928 C 0 0 0 0 0 0 -3.2234 -1.0253 -0.1493 C 0 0 0 0 0 0 -1.0423 -0.0148 -0.3501 N 0 0 0 0 0 0 -0.2578 -1.2237 -0.5296 C 0 0 0 0 0 0 1.2402 -0.9606 -0.5896 C 0 0 0 0 0 0 1.8952 -1.1372 -1.8161 C 0 0 0 0 0 0 3.2067 -0.9459 -1.9956 N 0 0 0 0 0 0 3.9605 -0.5604 -0.9535 C 0 0 0 0 0 0 3.4186 -0.3567 0.3249 C 0 0 0 0 0 0 2.0170 -0.5653 0.5275 C 0 0 0 0 0 0 1.3416 -0.3802 1.8875 C 0 0 0 0 0 0 4.3546 0.0529 1.3091 C 0 0 0 0 0 0 5.6473 0.2283 1.0399 N 0 0 0 0 0 0 6.0145 -0.0062 -0.1995 C 0 0 0 0 0 0 5.2664 -0.3803 -1.2077 N 0 0 0 0 0 0 7.3381 0.1655 -0.4709 N 0 0 0 0 0 0 4.0711 0.3130 2.5913 N 0 0 0 0 0 0 -2.0184 2.4567 -0.1193 O 0 0 0 0 0 0 -2.5261 3.7780 -0.0180 C 0 0 0 0 0 0 -1.3492 4.7503 -0.1123 C 0 0 0 0 0 0 -7.1478 -3.8458 -0.7362 H 0 0 0 0 0 0 -6.9614 -3.9289 1.0145 H 0 0 0 0 0 0 -8.4520 -3.2972 0.3159 H 0 0 0 0 0 0 -7.0134 -1.4244 1.1424 H 0 0 0 0 0 0 -7.2006 -1.3411 -0.6152 H 0 0 0 0 0 0 -6.2100 0.5902 0.2676 H 0 0 0 0 0 0 -4.7618 2.5257 0.1948 H 0 0 0 0 0 0 -2.8205 -2.0217 -0.2435 H 0 0 0 0 0 0 -0.5606 0.8746 -0.4083 H 0 0 0 0 0 0 -0.5802 -1.7115 -1.4512 H 0 0 0 0 0 0 -0.4674 -1.9310 0.2741 H 0 0 0 0 0 0 1.3450 -1.4402 -2.6949 H 0 0 0 0 0 0 1.4459 0.6511 2.2256 H 0 0 0 0 0 0 0.2747 -0.5909 1.8863 H 0 0 0 0 0 0 1.7793 -1.0521 2.6254 H 0 0 0 0 0 0 7.8861 0.6676 0.2073 H 0 0 0 0 0 0 7.6035 0.2061 -1.4412 H 0 0 0 0 0 0 4.8386 0.4969 3.2196 H 0 0 0 0 0 0 3.1813 0.0849 2.9992 H 0 0 0 0 0 0 -3.2331 3.9782 -0.8247 H 0 0 0 0 0 0 -3.0414 3.9168 0.9337 H 0 0 0 0 0 0 -0.8240 4.6358 -1.0608 H 0 0 0 0 0 0 -1.6886 5.7836 -0.0394 H 0 0 0 0 0 0 -0.6327 4.5748 0.6904 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 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03814952 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.331 > 9.78437e-05 > 1 $$$$ ZINC03814852 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.5971 3.3228 -0.6254 C 0 0 0 0 0 0 4.4694 2.2032 -0.6275 O 0 0 0 0 0 0 3.9932 1.0000 -0.1476 C 0 0 0 0 0 0 2.7103 0.8361 0.4275 C 0 0 0 0 0 0 2.2909 -0.4246 0.8951 C 0 0 0 0 0 0 3.1504 -1.5351 0.7918 C 0 0 0 0 0 0 4.4390 -1.3941 0.2218 C 0 0 0 0 0 0 4.8486 -0.1223 -0.2392 C 0 0 0 0 0 0 6.0904 0.0154 -0.8034 O 0 0 0 0 0 0 7.0733 0.4525 0.1185 C 0 0 0 0 0 0 5.3386 -2.4325 0.0920 O 0 0 0 0 0 0 4.9241 -3.7365 0.4682 C 0 0 0 0 0 0 0.9120 -0.5807 1.4986 C 0 0 0 0 0 0 -0.1320 -0.1924 0.5679 N 0 0 0 0 0 0 -1.4609 -0.1431 0.7617 C 0 0 0 0 0 0 -2.0164 -0.4666 2.0134 C 0 0 0 0 0 0 -3.4037 -0.4087 2.1944 C 0 0 0 0 0 0 -4.2577 -0.0312 1.1440 C 0 0 0 0 0 0 -3.7111 0.2975 -0.1264 C 0 0 0 0 0 0 -2.2988 0.2405 -0.3138 C 0 0 0 0 0 0 -1.5255 0.6285 -1.8251 Cl 0 0 0 0 0 0 -4.6754 0.6596 -1.1015 C 0 0 0 0 0 0 -5.9889 0.6890 -0.8369 N 0 0 0 0 0 0 -6.3551 0.3654 0.3869 C 0 0 0 0 0 0 -5.5803 0.0031 1.3854 N 0 0 0 0 0 0 -7.6867 0.4040 0.6492 N 0 0 0 0 0 0 -4.4002 1.0019 -2.3654 N 0 0 0 0 0 0 3.3127 3.6042 0.3893 H 0 0 0 0 0 0 4.1073 4.1758 -1.0725 H 0 0 0 0 0 0 2.6990 3.1306 -1.2141 H 0 0 0 0 0 0 2.0252 1.6646 0.5220 H 0 0 0 0 0 0 2.8013 -2.4891 1.1542 H 0 0 0 0 0 0 7.1763 -0.2506 0.9463 H 0 0 0 0 0 0 8.0379 0.5241 -0.3834 H 0 0 0 0 0 0 6.8315 1.4362 0.5230 H 0 0 0 0 0 0 4.0531 -4.0591 -0.1038 H 0 0 0 0 0 0 5.7303 -4.4413 0.2655 H 0 0 0 0 0 0 4.6995 -3.7910 1.5342 H 0 0 0 0 0 0 0.8549 0.0379 2.3957 H 0 0 0 0 0 0 0.7553 -1.6150 1.8093 H 0 0 0 0 0 0 0.1802 0.0107 -0.3753 H 0 0 0 0 0 0 -1.3925 -0.7601 2.8436 H 0 0 0 0 0 0 -3.8370 -0.6542 3.1519 H 0 0 0 0 0 0 -8.0061 -0.0426 1.4923 H 0 0 0 0 0 0 -8.3099 0.4661 -0.1387 H 0 0 0 0 0 0 -3.4506 1.0481 -2.7090 H 0 0 0 0 0 0 -5.1445 1.2735 -2.9887 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 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 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03814852 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -119.422 > 0.000180027 > 1 $$$$ ZINC03814865 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.0860 -3.1559 -0.7068 C 0 0 0 0 0 0 -0.2329 -1.8977 -1.4329 N 0 0 0 0 0 0 1.0019 -1.4465 -2.0777 C 0 0 0 0 0 0 1.7997 -0.4601 -1.2377 C 0 0 0 0 0 0 1.4369 0.9008 -1.2410 C 0 0 0 0 0 0 2.1482 1.8325 -0.4659 C 0 0 0 0 0 0 3.2328 1.4121 0.3401 C 0 0 0 0 0 0 3.5926 0.0437 0.3489 C 0 0 0 0 0 0 2.8942 -0.8970 -0.4561 C 0 0 0 0 0 0 3.2079 -2.2394 -0.4806 O 0 0 0 0 0 0 4.5846 -2.5744 -0.5912 C 0 0 0 0 0 0 4.6206 -0.3603 1.1615 O 0 0 0 0 0 0 4.2045 -0.6176 2.4920 C 0 0 0 0 0 0 3.9673 2.2652 1.1390 O 0 0 0 0 0 0 3.6403 3.6464 1.1323 C 0 0 0 0 0 0 -1.2955 -1.0835 -1.2544 C 0 0 0 0 0 0 -1.7650 -0.2761 -2.3136 C 0 0 0 0 0 0 -2.8629 0.5829 -2.1249 C 0 0 0 0 0 0 -3.5151 0.6580 -0.8805 C 0 0 0 0 0 0 -3.0435 -0.1486 0.1820 C 0 0 0 0 0 0 -1.9476 -1.0178 -0.0045 C 0 0 0 0 0 0 -3.7307 -0.0231 1.4021 C 0 0 0 0 0 0 -4.7731 0.8036 1.5480 N 0 0 0 0 0 0 -5.1174 1.5035 0.4804 C 0 0 0 0 0 0 -4.5636 1.4845 -0.7162 N 0 0 0 0 0 0 -6.1710 2.3473 0.6313 N 0 0 0 0 0 0 -3.3955 -0.7133 2.4999 N 0 0 0 0 0 0 0.4549 -2.9958 0.2271 H 0 0 0 0 0 0 -1.0566 -3.5964 -0.4748 H 0 0 0 0 0 0 0.4691 -3.8876 -1.2950 H 0 0 0 0 0 0 0.7785 -0.9818 -3.0374 H 0 0 0 0 0 0 1.6314 -2.3017 -2.3271 H 0 0 0 0 0 0 0.6011 1.2340 -1.8377 H 0 0 0 0 0 0 1.8328 2.8635 -0.4997 H 0 0 0 0 0 0 4.6810 -3.5218 -1.1211 H 0 0 0 0 0 0 5.1523 -1.8264 -1.1474 H 0 0 0 0 0 0 5.0357 -2.7051 0.3923 H 0 0 0 0 0 0 5.0545 -0.9633 3.0798 H 0 0 0 0 0 0 3.8100 0.2804 2.9691 H 0 0 0 0 0 0 3.4380 -1.3936 2.5206 H 0 0 0 0 0 0 2.6243 3.8173 1.4906 H 0 0 0 0 0 0 4.3182 4.1787 1.7994 H 0 0 0 0 0 0 3.7518 4.0781 0.1367 H 0 0 0 0 0 0 -1.2978 -0.3200 -3.2850 H 0 0 0 0 0 0 -3.2236 1.1934 -2.9369 H 0 0 0 0 0 0 -1.5972 -1.6209 0.8169 H 0 0 0 0 0 0 -6.7506 2.2074 1.4420 H 0 0 0 0 0 0 -6.5928 2.7013 -0.2107 H 0 0 0 0 0 0 -2.4853 -1.1357 2.5728 H 0 0 0 0 0 0 -3.8368 -0.4392 3.3640 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 2 16 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 21 2 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 18 45 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03814865 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -120.446 > 5.52999e-05 > 1 $$$$ ZINC03814869 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.7715 -4.1202 -0.9454 C 0 0 0 0 0 0 -4.3660 -2.9131 -0.4923 O 0 0 0 0 0 0 -3.5619 -1.8048 -0.3175 C 0 0 0 0 0 0 -2.1610 -1.8091 -0.5280 C 0 0 0 0 0 0 -1.4010 -0.6397 -0.3178 C 0 0 0 0 0 0 -2.0449 0.5447 0.0962 C 0 0 0 0 0 0 -3.4406 0.5774 0.2938 C 0 0 0 0 0 0 -4.1936 -0.6110 0.1037 C 0 0 0 0 0 0 -5.5455 -0.6253 0.3319 O 0 0 0 0 0 0 -5.8869 -1.0763 1.6324 C 0 0 0 0 0 0 -3.9962 1.7699 0.7046 O 0 0 0 0 0 0 -5.1955 2.1756 0.0597 C 0 0 0 0 0 0 -0.9427 2.2168 0.3979 Br 0 0 0 0 0 0 -0.0654 -0.6161 -0.5018 N 0 0 0 0 0 0 0.8089 -1.6892 -0.9399 C 0 0 0 0 0 0 2.2717 -1.2897 -0.9064 C 0 0 0 0 0 0 3.0995 -1.5267 -2.0219 C 0 0 0 0 0 0 4.4592 -1.1612 -1.9822 C 0 0 0 0 0 0 5.0179 -0.5554 -0.8392 C 0 0 0 0 0 0 4.1790 -0.3169 0.2772 C 0 0 0 0 0 0 2.8154 -0.6872 0.2474 C 0 0 0 0 0 0 4.7936 0.2942 1.3869 C 0 0 0 0 0 0 6.0907 0.6246 1.3889 N 0 0 0 0 0 0 6.7668 0.3409 0.2886 C 0 0 0 0 0 0 6.3195 -0.2137 -0.8208 N 0 0 0 0 0 0 8.0841 0.6729 0.2933 N 0 0 0 0 0 0 4.1288 0.5939 2.5107 N 0 0 0 0 0 0 -4.5428 -4.8837 -1.0469 H 0 0 0 0 0 0 -3.3042 -3.9930 -1.9228 H 0 0 0 0 0 0 -3.0323 -4.4922 -0.2347 H 0 0 0 0 0 0 -1.6579 -2.7073 -0.8460 H 0 0 0 0 0 0 -5.5658 -2.1057 1.7969 H 0 0 0 0 0 0 -5.4371 -0.4432 2.3988 H 0 0 0 0 0 0 -6.9686 -1.0390 1.7592 H 0 0 0 0 0 0 -5.2475 1.8356 -0.9761 H 0 0 0 0 0 0 -6.0715 1.8135 0.5978 H 0 0 0 0 0 0 -5.2465 3.2642 0.0516 H 0 0 0 0 0 0 0.3742 0.2928 -0.4025 H 0 0 0 0 0 0 0.5298 -1.9905 -1.9508 H 0 0 0 0 0 0 0.6752 -2.5591 -0.2948 H 0 0 0 0 0 0 2.6958 -1.9882 -2.9113 H 0 0 0 0 0 0 5.0984 -1.3410 -2.8324 H 0 0 0 0 0 0 2.1823 -0.5204 1.1057 H 0 0 0 0 0 0 8.3983 1.2909 1.0224 H 0 0 0 0 0 0 8.5582 0.6803 -0.5939 H 0 0 0 0 0 0 3.1230 0.6112 2.5246 H 0 0 0 0 0 0 4.6056 1.1548 3.1993 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 13 1 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 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03814869 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -92.9096 > 8.78835e-05 > 1 $$$$ ZINC03814883 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.5504 2.1835 -2.2196 C 0 0 0 0 0 0 -0.7779 0.8132 -1.7567 N 0 0 0 0 0 0 0.2094 -0.1474 -2.2612 C 0 0 0 0 0 0 1.2711 -0.5308 -1.2061 C 0 0 1 0 0 0 2.1500 -1.6869 -1.7133 C 0 0 0 0 0 0 3.1469 -2.1603 -0.6462 C 0 0 0 0 0 0 3.9162 -1.0123 -0.0236 C 0 0 0 0 0 0 3.4393 0.3128 -0.0787 C 0 0 0 0 0 0 4.2571 1.2714 0.5383 C 0 0 0 0 0 0 5.4050 0.9526 1.1452 N 0 0 0 0 0 0 5.7377 -0.3264 1.1214 C 0 0 0 0 0 0 5.0695 -1.3309 0.5888 N 0 0 0 0 0 0 6.9016 -0.6555 1.7355 N 0 0 0 0 0 0 3.9327 2.5647 0.5556 N 0 0 0 0 0 0 2.1364 0.6782 -0.7852 C 0 0 0 0 0 0 -1.8276 0.4787 -0.9480 C 0 0 0 0 0 0 -2.0453 -0.8607 -0.5413 C 0 0 0 0 0 0 -3.1276 -1.2140 0.3002 C 0 0 0 0 0 0 -4.0128 -0.2054 0.7335 C 0 0 0 0 0 0 -3.8276 1.1384 0.3478 C 0 0 0 0 0 0 -2.7353 1.4663 -0.4918 C 0 0 0 0 0 0 -4.7434 2.0589 0.8184 O 0 0 0 0 0 0 -4.5541 3.4293 0.5017 C 0 0 0 0 0 0 -5.0574 -0.5334 1.5577 O 0 0 0 0 0 0 -6.2387 -0.8658 0.8498 C 0 0 0 0 0 0 -3.3841 -2.5022 0.7269 O 0 0 0 0 0 0 -2.4589 -3.5255 0.3932 C 0 0 0 0 0 0 -1.3942 2.5293 -2.8183 H 0 0 0 0 0 0 -0.4290 2.8586 -1.3715 H 0 0 0 0 0 0 0.3456 2.2821 -2.8332 H 0 0 0 0 0 0 0.7082 0.2421 -3.1498 H 0 0 0 0 0 0 -0.3097 -1.0372 -2.6189 H 0 0 0 0 0 0 0.7632 -0.8947 -0.3120 H 0 0 0 0 0 0 1.5350 -2.5276 -2.0344 H 0 0 0 0 0 0 2.7038 -1.3521 -2.5914 H 0 0 0 0 0 0 2.6191 -2.6802 0.1534 H 0 0 0 0 0 0 3.8469 -2.8760 -1.0789 H 0 0 0 0 0 0 7.0299 -1.6290 1.9499 H 0 0 0 0 0 0 7.2858 0.0345 2.3576 H 0 0 0 0 0 0 2.9897 2.8443 0.3469 H 0 0 0 0 0 0 4.4724 3.1670 1.1561 H 0 0 0 0 0 0 2.4071 1.2603 -1.6670 H 0 0 0 0 0 0 1.5473 1.3371 -0.1462 H 0 0 0 0 0 0 -1.3743 -1.6311 -0.8763 H 0 0 0 0 0 0 -2.5945 2.4905 -0.7898 H 0 0 0 0 0 0 -5.3403 4.0181 0.9742 H 0 0 0 0 0 0 -3.5977 3.7972 0.8759 H 0 0 0 0 0 0 -4.6149 3.6019 -0.5735 H 0 0 0 0 0 0 -6.0816 -1.7286 0.2009 H 0 0 0 0 0 0 -7.0294 -1.1167 1.5565 H 0 0 0 0 0 0 -6.5846 -0.0288 0.2416 H 0 0 0 0 0 0 -2.7806 -4.4619 0.8488 H 0 0 0 0 0 0 -2.4118 -3.6834 -0.6850 H 0 0 0 0 0 0 -1.4607 -3.3010 0.7719 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 2 16 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 21 2 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 18 26 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M END > ZINC03814883 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_3_15_5_33 > -118.22 > 7.95024e-05 > 1 $$$$ ZINC03815010 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.8749 -0.1212 1.9331 C 0 0 0 0 0 0 2.5698 -0.3941 0.5980 C 0 0 0 0 0 0 1.8517 -1.0285 -0.4460 C 0 0 0 0 0 0 2.5237 -1.2711 -1.6523 C 0 0 0 0 0 0 3.7952 -0.9261 -1.8796 N 0 0 0 0 0 0 4.4936 -0.3177 -0.9075 C 0 0 0 0 0 0 3.9321 -0.0335 0.3470 C 0 0 0 0 0 0 4.8099 0.6083 1.2585 C 0 0 0 0 0 0 6.0653 0.9226 0.9442 N 0 0 0 0 0 0 6.4560 0.5947 -0.2666 C 0 0 0 0 0 0 5.7617 0.0039 -1.2074 N 0 0 0 0 0 0 7.7428 0.9089 -0.5828 N 0 0 0 0 0 0 4.5023 0.9711 2.5097 N 0 0 0 0 0 0 0.4048 -1.4841 -0.3240 C 0 0 0 0 0 0 -0.5428 -0.3809 -0.3349 N 0 0 0 0 0 0 -1.8804 -0.4551 -0.1838 C 0 0 0 0 0 0 -2.6399 0.7278 -0.2564 C 0 0 0 0 0 0 -4.0410 0.6902 -0.0985 C 0 0 0 0 0 0 -4.6862 -0.5445 0.1223 C 0 0 0 0 0 0 -3.9383 -1.7441 0.1982 C 0 0 0 0 0 0 -2.5385 -1.6842 0.0452 C 0 0 0 0 0 0 -4.4895 -2.9888 0.4142 O 0 0 0 0 0 0 -5.8988 -3.0837 0.5663 C 0 0 0 0 0 0 -4.8584 1.9691 -0.1843 C 0 0 0 0 0 0 -5.3152 2.1126 -1.4271 F 0 0 0 0 0 0 -5.8959 1.9172 0.6518 F 0 0 0 0 0 0 -4.1198 3.0342 0.1290 F 0 0 0 0 0 0 1.8808 0.9466 2.1536 H 0 0 0 0 0 0 0.8315 -0.4263 1.9621 H 0 0 0 0 0 0 2.3724 -0.6608 2.7388 H 0 0 0 0 0 0 2.0194 -1.7557 -2.4756 H 0 0 0 0 0 0 8.2212 1.5570 0.0203 H 0 0 0 0 0 0 7.9979 0.8673 -1.5559 H 0 0 0 0 0 0 5.2605 1.2919 3.0930 H 0 0 0 0 0 0 3.6974 0.5933 2.9782 H 0 0 0 0 0 0 0.1655 -2.1563 -1.1502 H 0 0 0 0 0 0 0.2888 -2.0748 0.5859 H 0 0 0 0 0 0 -0.1468 0.5263 -0.5418 H 0 0 0 0 0 0 -2.1572 1.6773 -0.4353 H 0 0 0 0 0 0 -5.7601 -0.5406 0.2286 H 0 0 0 0 0 0 -1.9810 -2.6069 0.1045 H 0 0 0 0 0 0 -6.1737 -4.1261 0.7271 H 0 0 0 0 0 0 -6.2463 -2.5149 1.4299 H 0 0 0 0 0 0 -6.4208 -2.7399 -0.3277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 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 24 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > ZINC03815010 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -135.897 > 0.000145519 > 1 $$$$ ZINC03814961 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.0987 -3.3741 -1.4734 C 0 0 0 0 0 0 -0.0858 -1.9417 -1.7590 N 0 0 0 0 0 0 1.1645 -1.4603 -2.3561 C 0 0 0 0 0 0 1.8932 -0.4094 -1.5293 C 0 0 0 0 0 0 1.8894 0.9329 -1.9569 C 0 0 0 0 0 0 2.5356 1.9255 -1.2004 C 0 0 0 0 0 0 3.1934 1.5904 0.0068 C 0 0 0 0 0 0 3.2029 0.2412 0.4322 C 0 0 0 0 0 0 2.5774 -0.7706 -0.3453 C 0 0 0 0 0 0 2.5753 -2.0996 0.0210 O 0 0 0 0 0 0 3.8135 -2.6462 0.4536 C 0 0 0 0 0 0 3.8152 -0.0700 1.6189 O 0 0 0 0 0 0 2.9691 0.1168 2.7410 C 0 0 0 0 0 0 3.8323 2.5123 0.8112 O 0 0 0 0 0 0 3.8229 3.8756 0.4161 C 0 0 0 0 0 0 -1.0460 -1.1036 -1.3019 C 0 0 0 0 0 0 -1.7573 -1.3752 -0.1202 C 0 0 0 0 0 0 -2.7246 -0.4540 0.3220 C 0 0 0 0 0 0 -3.4726 -0.6367 1.4932 C 0 0 0 0 0 0 -4.3942 0.2441 1.8803 N 0 0 0 0 0 0 -4.5428 1.2971 1.1000 C 0 0 0 0 0 0 -3.9032 1.5820 -0.0141 N 0 0 0 0 0 0 -2.9747 0.6995 -0.4174 C 0 0 0 0 0 0 -2.3033 0.9641 -1.5523 N 0 0 0 0 0 0 -1.3700 0.0933 -1.9713 C 0 0 0 0 0 0 -5.4769 2.2044 1.4986 N 0 0 0 0 0 0 -3.3314 -1.6939 2.3041 N 0 0 0 0 0 0 0.4145 -3.5815 -0.5333 H 0 0 0 0 0 0 -1.1179 -3.7564 -1.4030 H 0 0 0 0 0 0 0.4009 -3.9392 -2.2615 H 0 0 0 0 0 0 0.9584 -1.0671 -3.3522 H 0 0 0 0 0 0 1.8576 -2.2891 -2.5103 H 0 0 0 0 0 0 1.3833 1.2114 -2.8691 H 0 0 0 0 0 0 2.5022 2.9406 -1.5643 H 0 0 0 0 0 0 3.8450 -3.7054 0.1995 H 0 0 0 0 0 0 4.6701 -2.1670 -0.0235 H 0 0 0 0 0 0 3.9188 -2.5682 1.5356 H 0 0 0 0 0 0 2.0702 -0.4964 2.6614 H 0 0 0 0 0 0 3.4964 -0.1760 3.6486 H 0 0 0 0 0 0 2.6710 1.1605 2.8483 H 0 0 0 0 0 0 4.3227 4.0163 -0.5432 H 0 0 0 0 0 0 2.8063 4.2668 0.3569 H 0 0 0 0 0 0 4.3604 4.4675 1.1568 H 0 0 0 0 0 0 -1.5519 -2.2675 0.4491 H 0 0 0 0 0 0 -0.8753 0.3622 -2.8916 H 0 0 0 0 0 0 -5.7620 2.8954 0.8240 H 0 0 0 0 0 0 -6.1315 1.9129 2.2052 H 0 0 0 0 0 0 -2.4976 -2.2568 2.2902 H 0 0 0 0 0 0 -3.8271 -1.6568 3.1826 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 2 16 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03814961 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -145.281 > 0.000102803 > 1 $$$$ ZINC03814983 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.3907 -3.6922 -0.9731 C 0 0 0 0 0 0 -1.0039 -2.3361 -1.3518 N 0 0 0 0 0 0 0.3109 -2.2376 -1.9867 C 0 0 0 0 0 0 1.3896 -1.6956 -1.0631 C 0 0 0 0 0 0 1.4958 -0.3252 -0.7795 C 0 0 0 0 0 0 2.5071 0.1083 0.0996 C 0 0 0 0 0 0 2.6813 1.4537 0.4600 C 0 0 0 0 0 0 3.6619 1.8393 1.2754 N 0 0 0 0 0 0 4.4397 0.8757 1.7301 C 0 0 0 0 0 0 4.3758 -0.4138 1.4752 N 0 0 0 0 0 0 3.3951 -0.8152 0.6493 C 0 0 0 0 0 0 3.2978 -2.1288 0.3654 N 0 0 0 0 0 0 2.3221 -2.5525 -0.4579 C 0 0 0 0 0 0 5.4361 1.2660 2.5726 N 0 0 0 0 0 0 1.8933 2.4438 0.0188 N 0 0 0 0 0 0 -1.6942 -1.2488 -0.9249 C 0 0 0 0 0 0 -1.7900 -0.1013 -1.7386 C 0 0 0 0 0 0 -2.4552 1.0612 -1.2835 C 0 0 0 0 0 0 -3.0367 1.0678 0.0038 C 0 0 0 0 0 0 -2.9889 -0.0904 0.8238 C 0 0 0 0 0 0 -2.3079 -1.2373 0.3459 C 0 0 0 0 0 0 -3.6190 -0.0489 2.0525 O 0 0 0 0 0 0 -3.6004 -1.2076 2.8732 C 0 0 0 0 0 0 -3.6694 2.2260 0.3953 O 0 0 0 0 0 0 -3.3126 2.7427 1.6696 C 0 0 0 0 0 0 -2.5538 2.2227 -2.0235 O 0 0 0 0 0 0 -2.0905 2.2156 -3.3654 C 0 0 0 0 0 0 -2.4650 -3.7608 -0.7955 H 0 0 0 0 0 0 -1.1496 -4.4071 -1.7608 H 0 0 0 0 0 0 -0.8719 -3.9980 -0.0637 H 0 0 0 0 0 0 0.6266 -3.2150 -2.3556 H 0 0 0 0 0 0 0.2547 -1.6059 -2.8734 H 0 0 0 0 0 0 0.8111 0.3787 -1.2248 H 0 0 0 0 0 0 2.2867 -3.6168 -0.6379 H 0 0 0 0 0 0 6.1656 0.5978 2.7593 H 0 0 0 0 0 0 5.6534 2.2480 2.6056 H 0 0 0 0 0 0 2.0302 3.3411 0.4602 H 0 0 0 0 0 0 0.9513 2.2498 -0.2793 H 0 0 0 0 0 0 -1.3417 -0.1250 -2.7177 H 0 0 0 0 0 0 -2.2276 -2.1193 0.9595 H 0 0 0 0 0 0 -4.1529 -1.0053 3.7907 H 0 0 0 0 0 0 -2.5827 -1.4798 3.1562 H 0 0 0 0 0 0 -4.0804 -2.0543 2.3807 H 0 0 0 0 0 0 -3.9998 2.3912 2.4392 H 0 0 0 0 0 0 -2.2930 2.4802 1.9568 H 0 0 0 0 0 0 -3.3793 3.8302 1.6459 H 0 0 0 0 0 0 -2.3016 3.1824 -3.8224 H 0 0 0 0 0 0 -1.0124 2.0576 -3.4138 H 0 0 0 0 0 0 -2.5969 1.4534 -3.9593 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 2 16 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 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 26 1 0 0 0 19 20 2 0 0 0 19 24 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 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03814983 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -136.034 > 0.000180926 > 1 $$$$ ZINC03814960 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.2155 -3.1684 2.0563 C 0 0 0 0 0 0 0.1954 -1.7242 1.8247 N 0 0 0 0 0 0 -0.9473 -1.0328 2.4340 C 0 0 0 0 0 0 -1.8029 -0.2253 1.4692 C 0 0 0 0 0 0 -2.3404 1.0104 1.8792 C 0 0 0 0 0 0 -3.1422 1.7750 0.9975 C 0 0 0 0 0 0 -3.4016 1.2764 -0.2991 C 0 0 0 0 0 0 -2.8675 0.0395 -0.7270 C 0 0 0 0 0 0 -2.0731 -0.7097 0.1732 C 0 0 0 0 0 0 -3.1621 -0.3712 -2.0110 O 0 0 0 0 0 0 -2.5006 -1.5202 -2.5170 C 0 0 0 0 0 0 -4.1671 2.0196 -1.1598 O 0 0 0 0 0 0 -5.5324 1.6417 -1.1556 C 0 0 0 0 0 0 -3.7048 2.9899 1.3312 O 0 0 0 0 0 0 -3.3563 3.5768 2.5753 C 0 0 0 0 0 0 1.1436 -1.0883 1.0863 C 0 0 0 0 0 0 1.9957 -1.7928 0.2144 C 0 0 0 0 0 0 2.9581 -1.0870 -0.5302 C 0 0 0 0 0 0 3.8422 -1.7103 -1.4226 C 0 0 0 0 0 0 4.7586 -1.0200 -2.0989 N 0 0 0 0 0 0 4.7691 0.2814 -1.8838 C 0 0 0 0 0 0 3.9963 0.9789 -1.0794 N 0 0 0 0 0 0 3.0702 0.2940 -0.3896 C 0 0 0 0 0 0 2.2650 0.9774 0.4409 N 0 0 0 0 0 0 1.3324 0.3110 1.1412 C 0 0 0 0 0 0 5.6981 0.9917 -2.5814 N 0 0 0 0 0 0 3.8459 -3.0287 -1.6624 N 0 0 0 0 0 0 -0.2054 -3.6989 1.2012 H 0 0 0 0 0 0 1.2329 -3.5267 2.2195 H 0 0 0 0 0 0 -0.3581 -3.4520 2.9399 H 0 0 0 0 0 0 -0.5780 -0.3822 3.2283 H 0 0 0 0 0 0 -1.6144 -1.7425 2.9255 H 0 0 0 0 0 0 -2.1267 1.3561 2.8784 H 0 0 0 0 0 0 -1.6523 -1.6617 -0.1096 H 0 0 0 0 0 0 -2.7753 -1.6610 -3.5623 H 0 0 0 0 0 0 -2.7953 -2.4195 -1.9749 H 0 0 0 0 0 0 -1.4161 -1.4089 -2.4731 H 0 0 0 0 0 0 -5.9689 1.7556 -0.1623 H 0 0 0 0 0 0 -6.0893 2.2789 -1.8423 H 0 0 0 0 0 0 -5.6611 0.6076 -1.4779 H 0 0 0 0 0 0 -3.7072 2.9725 3.4126 H 0 0 0 0 0 0 -2.2787 3.7245 2.6596 H 0 0 0 0 0 0 -3.8296 4.5554 2.6549 H 0 0 0 0 0 0 1.9141 -2.8620 0.1069 H 0 0 0 0 0 0 0.7293 0.9340 1.7835 H 0 0 0 0 0 0 5.8638 1.9430 -2.2956 H 0 0 0 0 0 0 6.4363 0.4782 -3.0332 H 0 0 0 0 0 0 4.4434 -3.3473 -2.4112 H 0 0 0 0 0 0 3.0505 -3.6074 -1.4539 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 2 16 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03814960 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -152.339 > 6.29509e-05 > 1 $$$$ ZINC03814889 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 6.8614 2.0855 -2.2943 C 0 0 0 0 0 0 6.0182 0.9041 -1.8118 C 0 0 0 0 0 0 4.9971 1.4030 -0.9603 O 0 0 0 0 0 0 4.1071 0.5068 -0.4082 C 0 0 0 0 0 0 4.1426 -0.8897 -0.6262 C 0 0 0 0 0 0 3.1882 -1.7280 -0.0214 C 0 0 0 0 0 0 2.1748 -1.1960 0.8133 C 0 0 0 0 0 0 2.1458 0.2047 1.0491 C 0 0 0 0 0 0 3.1062 1.0337 0.4291 C 0 0 0 0 0 0 1.2070 0.7697 1.8484 N 0 0 0 0 0 0 0.9172 0.2520 3.1815 C 0 0 0 0 0 0 0.3722 1.8830 1.4004 C 0 0 0 0 0 0 -1.0749 1.4492 1.0817 C 0 0 1 0 0 0 -1.9336 2.6548 0.6625 C 0 0 0 0 0 0 -3.4029 2.2659 0.4387 C 0 0 0 0 0 0 -3.5549 1.0373 -0.4374 C 0 0 0 0 0 0 -2.4932 0.1320 -0.6302 C 0 0 0 0 0 0 -2.7758 -0.9640 -1.4572 C 0 0 0 0 0 0 -3.9745 -1.1467 -2.0213 N 0 0 0 0 0 0 -4.8859 -0.2273 -1.7529 C 0 0 0 0 0 0 -4.7588 0.8532 -1.0071 N 0 0 0 0 0 0 -6.1038 -0.4068 -2.3226 N 0 0 0 0 0 0 -1.8562 -1.8910 -1.7287 N 0 0 0 0 0 0 -1.1242 0.3395 0.0084 C 0 0 0 0 0 0 1.1990 -1.9825 1.3939 O 0 0 0 0 0 0 0.9999 -3.2977 0.9009 C 0 0 0 0 0 0 -0.3029 -3.8324 1.4974 C 0 0 0 0 0 0 6.2501 2.8016 -2.8439 H 0 0 0 0 0 0 7.3155 2.6093 -1.4529 H 0 0 0 0 0 0 7.6622 1.7512 -2.9539 H 0 0 0 0 0 0 5.5820 0.3903 -2.6698 H 0 0 0 0 0 0 6.6516 0.1972 -1.2734 H 0 0 0 0 0 0 4.8922 -1.3451 -1.2547 H 0 0 0 0 0 0 3.2556 -2.7866 -0.2152 H 0 0 0 0 0 0 3.0922 2.0979 0.6082 H 0 0 0 0 0 0 0.6903 1.0602 3.8774 H 0 0 0 0 0 0 0.0629 -0.4254 3.1533 H 0 0 0 0 0 0 1.7705 -0.2994 3.5788 H 0 0 0 0 0 0 0.3693 2.6531 2.1730 H 0 0 0 0 0 0 0.8060 2.3494 0.5150 H 0 0 0 0 0 0 -1.5198 1.0485 1.9939 H 0 0 0 0 0 0 -1.8750 3.4479 1.4080 H 0 0 0 0 0 0 -1.5324 3.0675 -0.2640 H 0 0 0 0 0 0 -3.8801 2.0518 1.3952 H 0 0 0 0 0 0 -3.9479 3.0998 -0.0048 H 0 0 0 0 0 0 -6.6983 0.4033 -2.3468 H 0 0 0 0 0 0 -6.1357 -1.0513 -3.0934 H 0 0 0 0 0 0 -2.1581 -2.7371 -2.1834 H 0 0 0 0 0 0 -1.0055 -1.9195 -1.1917 H 0 0 0 0 0 0 -0.4220 0.5708 -0.7936 H 0 0 0 0 0 0 -0.7925 -0.5996 0.4505 H 0 0 0 0 0 0 0.9267 -3.2970 -0.1879 H 0 0 0 0 0 0 1.8329 -3.9400 1.1899 H 0 0 0 0 0 0 -0.2528 -3.8533 2.5862 H 0 0 0 0 0 0 -1.1483 -3.2042 1.2146 H 0 0 0 0 0 0 -0.5064 -4.8455 1.1506 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 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 M END > ZINC03814889 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 13_S_12_24_14_41 > -130.341 > 6.39929e-05 > 1 $$$$ ZINC03814857 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.6601 3.5162 1.4694 C 0 0 0 0 0 0 5.2481 2.2988 1.0377 O 0 0 0 0 0 0 4.4177 1.2759 0.6246 C 0 0 0 0 0 0 3.0036 1.3398 0.6678 C 0 0 0 0 0 0 2.2191 0.2525 0.2350 C 0 0 0 0 0 0 2.8525 -0.9134 -0.2483 C 0 0 0 0 0 0 4.2653 -0.9993 -0.3018 C 0 0 0 0 0 0 5.0338 0.1006 0.1413 C 0 0 0 0 0 0 6.4016 0.0380 0.0840 O 0 0 0 0 0 0 6.9791 -0.5600 1.2314 C 0 0 0 0 0 0 4.9523 -2.1054 -0.7614 O 0 0 0 0 0 0 4.2089 -3.1987 -1.2777 C 0 0 0 0 0 0 0.8758 0.3602 0.2963 N 0 0 0 0 0 0 -0.1084 -0.5948 -0.1996 C 0 0 0 0 0 0 -1.5516 -0.2701 0.1829 C 0 0 0 0 0 0 -1.8083 0.3149 1.4377 C 0 0 0 0 0 0 -3.1217 0.6195 1.8205 C 0 0 0 0 0 0 -4.2087 0.3395 0.9754 C 0 0 0 0 0 0 -3.9755 -0.2736 -0.2865 C 0 0 0 0 0 0 -2.6358 -0.5872 -0.6785 C 0 0 0 0 0 0 -2.2682 -1.3668 -2.1881 Cl 0 0 0 0 0 0 -5.1562 -0.5136 -1.0405 C 0 0 0 0 0 0 -6.3764 -0.1834 -0.5947 N 0 0 0 0 0 0 -6.4398 0.3853 0.5920 C 0 0 0 0 0 0 -5.4436 0.6599 1.4037 N 0 0 0 0 0 0 -7.6785 0.7227 1.0341 N 0 0 0 0 0 0 -5.1945 -1.0812 -2.2518 N 0 0 0 0 0 0 4.0559 3.9690 0.6821 H 0 0 0 0 0 0 4.0468 3.3689 2.3592 H 0 0 0 0 0 0 5.4485 4.2234 1.7267 H 0 0 0 0 0 0 2.5055 2.2221 1.0365 H 0 0 0 0 0 0 2.2478 -1.7411 -0.5794 H 0 0 0 0 0 0 6.7281 -0.0021 2.1348 H 0 0 0 0 0 0 6.6461 -1.5915 1.3534 H 0 0 0 0 0 0 8.0643 -0.5673 1.1320 H 0 0 0 0 0 0 3.5761 -3.6478 -0.5112 H 0 0 0 0 0 0 3.5936 -2.8979 -2.1268 H 0 0 0 0 0 0 4.8979 -3.9676 -1.6271 H 0 0 0 0 0 0 0.5090 1.2804 0.4936 H 0 0 0 0 0 0 0.1184 -1.5905 0.1838 H 0 0 0 0 0 0 0.0065 -0.6359 -1.2826 H 0 0 0 0 0 0 -0.9950 0.5257 2.1173 H 0 0 0 0 0 0 -3.3176 1.0729 2.7809 H 0 0 0 0 0 0 -7.7746 0.9445 2.0107 H 0 0 0 0 0 0 -8.4638 0.3298 0.5423 H 0 0 0 0 0 0 -4.3491 -1.3524 -2.7347 H 0 0 0 0 0 0 -6.0724 -1.1749 -2.7381 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 32 1 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 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03814857 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -81.4373 > 8.13905e-05 > 1 $$$$ ZINC03815017 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.3222 1.0818 -1.0962 C 0 0 0 0 0 0 2.0723 -0.0947 -0.4688 C 0 0 0 0 0 0 1.3407 -1.2068 0.0162 C 0 0 0 0 0 0 2.0611 -2.2974 0.5201 C 0 0 0 0 0 0 3.3961 -2.3456 0.5815 N 0 0 0 0 0 0 4.1088 -1.2874 0.1622 C 0 0 0 0 0 0 3.4986 -0.1351 -0.3554 C 0 0 0 0 0 0 4.3960 0.8998 -0.7223 C 0 0 0 0 0 0 5.7177 0.7746 -0.6137 N 0 0 0 0 0 0 6.1495 -0.3670 -0.1271 C 0 0 0 0 0 0 5.4428 -1.3977 0.2663 N 0 0 0 0 0 0 7.5008 -0.4914 -0.0112 N 0 0 0 0 0 0 4.0429 2.1038 -1.1877 N 0 0 0 0 0 0 -0.1843 -1.2875 0.0109 C 0 0 0 0 0 0 -0.8619 -0.2735 0.8200 N 0 0 0 0 0 0 -0.2723 0.0010 2.1291 C 0 0 0 0 0 0 -2.0540 0.2613 0.4564 C 0 0 0 0 0 0 -3.0455 -0.5782 -0.0971 C 0 0 0 0 0 0 -4.3000 -0.0687 -0.4823 C 0 0 0 0 0 0 -4.5689 1.3024 -0.3061 C 0 0 0 0 0 0 -3.5884 2.1542 0.2349 C 0 0 0 0 0 0 -2.3194 1.6499 0.6175 C 0 0 0 0 0 0 -1.3136 2.4573 1.1139 O 0 0 0 0 0 0 -1.5822 3.8347 1.3271 C 0 0 0 0 0 0 -5.3508 -1.0031 -1.0622 C 0 0 0 0 0 0 -6.2635 -0.3282 -1.7619 F 0 0 0 0 0 0 -4.7787 -1.8975 -1.8685 F 0 0 0 0 0 0 -5.9604 -1.6470 -0.0684 F 0 0 0 0 0 0 1.7512 1.3477 -2.0619 H 0 0 0 0 0 0 0.2760 0.8691 -1.3018 H 0 0 0 0 0 0 1.3444 1.9464 -0.4327 H 0 0 0 0 0 0 1.5481 -3.1715 0.8933 H 0 0 0 0 0 0 8.0681 0.1719 -0.5120 H 0 0 0 0 0 0 7.8607 -1.4179 0.1493 H 0 0 0 0 0 0 4.7776 2.7935 -1.2308 H 0 0 0 0 0 0 3.1165 2.4508 -1.0062 H 0 0 0 0 0 0 -0.5207 -1.2294 -1.0256 H 0 0 0 0 0 0 -0.4961 -2.2701 0.3686 H 0 0 0 0 0 0 0.5282 0.7362 2.0393 H 0 0 0 0 0 0 -1.0151 0.3936 2.8248 H 0 0 0 0 0 0 0.1458 -0.9042 2.5705 H 0 0 0 0 0 0 -2.8625 -1.6352 -0.2163 H 0 0 0 0 0 0 -5.5311 1.7033 -0.5900 H 0 0 0 0 0 0 -3.8367 3.1988 0.3389 H 0 0 0 0 0 0 -2.4020 3.9780 2.0322 H 0 0 0 0 0 0 -0.6978 4.3100 1.7512 H 0 0 0 0 0 0 -1.8127 4.3458 0.3915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 33 1 0 0 0 12 34 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 17 1 0 0 0 16 39 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 25 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > ZINC03815017 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -133.073 > 8.26509e-05 > 1 $$$$ ZINC03814853 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.1901 1.2142 2.1063 C 0 0 0 0 0 0 0.1704 1.3329 0.6953 N 0 0 0 0 0 0 -0.8487 1.9280 -0.1673 C 0 0 0 0 0 0 -2.1770 1.1907 -0.1639 C 0 0 0 0 0 0 -2.2043 -0.2138 -0.2704 C 0 0 0 0 0 0 -3.4323 -0.9162 -0.2625 C 0 0 0 0 0 0 -4.6371 -0.1814 -0.1676 C 0 0 0 0 0 0 -4.6267 1.2283 -0.0644 C 0 0 0 0 0 0 -3.3845 1.9086 -0.0647 C 0 0 0 0 0 0 -5.8490 1.8630 0.0233 O 0 0 0 0 0 0 -5.8689 3.2710 0.1984 C 0 0 0 0 0 0 -5.8396 -0.8399 -0.1516 O 0 0 0 0 0 0 -6.3012 -1.1892 -1.4449 C 0 0 0 0 0 0 -3.5249 -2.2907 -0.3455 O 0 0 0 0 0 0 -2.3262 -3.0489 -0.2768 C 0 0 0 0 0 0 1.4392 1.1382 0.2761 C 0 0 0 0 0 0 2.1223 2.2252 -0.2997 C 0 0 0 0 0 0 3.4436 2.0765 -0.7364 C 0 0 0 0 0 0 4.1124 0.8482 -0.6094 C 0 0 0 0 0 0 3.4400 -0.2664 -0.0378 C 0 0 0 0 0 0 2.0891 -0.1204 0.4042 C 0 0 0 0 0 0 1.1804 -1.4517 1.0648 Cl 0 0 0 0 0 0 4.2253 -1.4472 0.0273 C 0 0 0 0 0 0 5.4905 -1.4956 -0.4119 N 0 0 0 0 0 0 5.9877 -0.3836 -0.9137 C 0 0 0 0 0 0 5.3821 0.7753 -1.0461 N 0 0 0 0 0 0 7.2721 -0.4388 -1.3505 N 0 0 0 0 0 0 3.8148 -2.6210 0.5207 N 0 0 0 0 0 0 -0.7387 2.0940 2.4450 H 0 0 0 0 0 0 -0.8237 0.3410 2.2684 H 0 0 0 0 0 0 0.6938 1.1096 2.7371 H 0 0 0 0 0 0 -1.0039 2.9649 0.1344 H 0 0 0 0 0 0 -0.4941 1.9559 -1.1990 H 0 0 0 0 0 0 -1.2613 -0.7320 -0.3481 H 0 0 0 0 0 0 -3.3368 2.9833 0.0111 H 0 0 0 0 0 0 -5.3491 3.5671 1.1106 H 0 0 0 0 0 0 -5.4260 3.7848 -0.6557 H 0 0 0 0 0 0 -6.9022 3.6068 0.2847 H 0 0 0 0 0 0 -6.4174 -0.3042 -2.0723 H 0 0 0 0 0 0 -5.6206 -1.8821 -1.9410 H 0 0 0 0 0 0 -7.2738 -1.6744 -1.3659 H 0 0 0 0 0 0 -1.6854 -2.8601 -1.1390 H 0 0 0 0 0 0 -1.7716 -2.8387 0.6390 H 0 0 0 0 0 0 -2.5723 -4.1105 -0.2762 H 0 0 0 0 0 0 1.6394 3.1863 -0.3938 H 0 0 0 0 0 0 3.9704 2.9124 -1.1710 H 0 0 0 0 0 0 7.5984 0.3174 -1.9283 H 0 0 0 0 0 0 7.6833 -1.3512 -1.4589 H 0 0 0 0 0 0 2.8941 -2.7323 0.9234 H 0 0 0 0 0 0 4.4533 -3.3994 0.5707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 21 2 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 18 46 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 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 M END > ZINC03814853 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -101.072 > 7.82657e-05 > 1 $$$$ ZINC03814927 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.2221 -5.6616 1.1086 C 0 0 0 0 0 0 0.0399 -4.4597 0.9974 C 0 0 0 0 0 0 -0.2126 -3.1418 0.8377 N 0 0 0 0 0 0 -1.4461 -2.6263 1.4421 C 0 0 0 0 0 0 -2.1322 -1.5171 0.6546 C 0 0 0 0 0 0 -2.4544 -1.6953 -0.7043 C 0 0 0 0 0 0 -3.0518 -0.6300 -1.4069 C 0 0 0 0 0 0 -3.3122 0.5822 -0.7373 C 0 0 0 0 0 0 -2.9517 0.6554 0.6411 C 0 0 0 0 0 0 -2.3710 -0.3682 1.3184 N 0 0 0 0 0 0 -3.2381 1.8947 1.2568 C 0 0 0 0 0 0 -3.7849 2.9334 0.6039 N 0 0 0 0 0 0 -4.0640 2.7251 -0.6735 C 0 0 0 0 0 0 -3.8736 1.6260 -1.3823 N 0 0 0 0 0 0 -4.6158 3.7647 -1.3435 N 0 0 0 0 0 0 -2.9516 2.0894 2.5509 N 0 0 0 0 0 0 0.7065 -2.2914 0.3161 C 0 0 0 0 0 0 1.3303 -2.5762 -0.9194 C 0 0 0 0 0 0 2.2652 -1.6826 -1.4768 C 0 0 0 0 0 0 2.6009 -0.4776 -0.8167 C 0 0 0 0 0 0 1.9765 -0.1934 0.4216 C 0 0 0 0 0 0 1.0433 -1.0895 0.9785 C 0 0 0 0 0 0 3.5972 0.4449 -1.4519 C 0 0 0 0 0 0 4.1374 0.1750 -2.5290 O 0 0 0 0 0 0 3.9516 1.7644 -0.7309 C 0 0 0 0 0 0 4.8463 2.4619 -1.4351 F 0 0 0 0 0 0 2.8633 2.5230 -0.5812 F 0 0 0 0 0 0 4.4785 1.5138 0.4701 F 0 0 0 0 0 0 0.3897 -6.7110 1.2068 H 0 0 0 0 0 0 -2.1759 -3.4289 1.5631 H 0 0 0 0 0 0 -1.2236 -2.2716 2.4495 H 0 0 0 0 0 0 -2.2205 -2.6295 -1.1937 H 0 0 0 0 0 0 -3.3028 -0.7266 -2.4521 H 0 0 0 0 0 0 -4.9892 4.5159 -0.7874 H 0 0 0 0 0 0 -5.0459 3.5564 -2.2288 H 0 0 0 0 0 0 -2.3733 1.3712 2.9643 H 0 0 0 0 0 0 -2.8521 3.0324 2.8861 H 0 0 0 0 0 0 1.0869 -3.4828 -1.4542 H 0 0 0 0 0 0 2.7218 -1.9303 -2.4254 H 0 0 0 0 0 0 2.1913 0.7111 0.9704 H 0 0 0 0 0 0 0.5827 -0.8398 1.9232 H 0 0 0 0 0 0 1 2 3 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > ZINC03814927 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -42.25 > 0.000123618 > 1 $$$$ ZINC03814984 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.5034 3.9863 -2.2464 C 0 0 0 0 0 0 -0.5118 3.2469 -1.3388 C 0 0 0 0 0 0 -0.6758 1.7932 -1.4160 N 0 0 0 0 0 0 0.2027 1.1793 -2.4189 C 0 0 0 0 0 0 1.4262 0.4484 -1.8777 C 0 0 0 0 0 0 1.8473 0.5538 -0.5408 C 0 0 0 0 0 0 2.9833 -0.1717 -0.1295 C 0 0 0 0 0 0 3.4724 -0.1454 1.1863 C 0 0 0 0 0 0 4.5591 -0.8287 1.5439 N 0 0 0 0 0 0 5.1383 -1.5256 0.5854 C 0 0 0 0 0 0 4.7707 -1.6448 -0.6726 N 0 0 0 0 0 0 3.6807 -0.9551 -1.0471 C 0 0 0 0 0 0 3.2771 -1.0490 -2.3291 N 0 0 0 0 0 0 2.1899 -0.3665 -2.7279 C 0 0 0 0 0 0 6.2518 -2.2213 0.9475 N 0 0 0 0 0 0 2.8957 0.5520 2.1743 N 0 0 0 0 0 0 -1.5426 1.0833 -0.6316 C 0 0 0 0 0 0 -1.5089 -0.3323 -0.6059 C 0 0 0 0 0 0 -2.3810 -1.0817 0.2191 C 0 0 0 0 0 0 -3.3217 -0.3964 1.0166 C 0 0 0 0 0 0 -3.3898 1.0121 1.0093 C 0 0 0 0 0 0 -2.4965 1.7384 0.1849 C 0 0 0 0 0 0 -4.3436 1.5981 1.8180 O 0 0 0 0 0 0 -4.4325 3.0143 1.8490 C 0 0 0 0 0 0 -4.1690 -1.1025 1.8301 O 0 0 0 0 0 0 -5.3277 -1.5665 1.1592 C 0 0 0 0 0 0 -2.3716 -2.4606 0.2937 O 0 0 0 0 0 0 -1.3336 -3.1686 -0.3680 C 0 0 0 0 0 0 -1.3625 3.7103 -3.2916 H 0 0 0 0 0 0 -2.5375 3.7652 -1.9829 H 0 0 0 0 0 0 -1.3662 5.0651 -2.1696 H 0 0 0 0 0 0 0.5069 3.5198 -1.6206 H 0 0 0 0 0 0 -0.6106 3.5871 -0.3075 H 0 0 0 0 0 0 -0.3860 0.4816 -3.0171 H 0 0 0 0 0 0 0.5502 1.9311 -3.1298 H 0 0 0 0 0 0 1.3044 1.1753 0.1549 H 0 0 0 0 0 0 1.9180 -0.4819 -3.7669 H 0 0 0 0 0 0 6.6003 -2.9119 0.3032 H 0 0 0 0 0 0 6.4449 -2.3189 1.9303 H 0 0 0 0 0 0 3.2521 0.4046 3.1069 H 0 0 0 0 0 0 1.9447 0.8740 2.1060 H 0 0 0 0 0 0 -0.7941 -0.8535 -1.2183 H 0 0 0 0 0 0 -2.5526 2.8125 0.1727 H 0 0 0 0 0 0 -5.2232 3.3086 2.5390 H 0 0 0 0 0 0 -3.5037 3.4649 2.2015 H 0 0 0 0 0 0 -4.6841 3.4197 0.8681 H 0 0 0 0 0 0 -5.0741 -2.2556 0.3527 H 0 0 0 0 0 0 -5.9691 -2.0963 1.8632 H 0 0 0 0 0 0 -5.8998 -0.7361 0.7429 H 0 0 0 0 0 0 -1.4030 -3.0566 -1.4506 H 0 0 0 0 0 0 -0.3481 -2.8426 -0.0318 H 0 0 0 0 0 0 -1.4233 -4.2310 -0.1415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 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 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03814984 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -140.583 > 5.64666e-05 > 1 $$$$ ZINC03814885 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.0062 -0.1737 -3.0432 C 0 0 0 0 0 0 -3.3923 -0.8958 -1.8833 O 0 0 0 0 0 0 -2.9738 -0.4321 -0.6523 C 0 0 0 0 0 0 -2.1836 0.7283 -0.4749 C 0 0 0 0 0 0 -1.7655 1.1297 0.8119 C 0 0 0 0 0 0 -2.1555 0.3702 1.9347 C 0 0 0 0 0 0 -2.9573 -0.7869 1.7838 C 0 0 0 0 0 0 -3.3530 -1.1791 0.4849 C 0 0 0 0 0 0 -4.1318 -2.2949 0.3228 O 0 0 0 0 0 0 -3.3777 -3.4902 0.2222 C 0 0 0 0 0 0 -3.3748 -1.5748 2.8377 O 0 0 0 0 0 0 -3.0697 -1.1536 4.1584 C 0 0 0 0 0 0 -0.9661 2.2118 0.9599 N 0 0 0 0 0 0 0.3363 2.0772 1.6150 C 0 0 0 0 0 0 1.4925 1.8556 0.6139 C 0 0 1 0 0 0 2.8513 1.8980 1.3352 C 0 0 0 0 0 0 4.0277 1.7748 0.3564 C 0 0 0 0 0 0 3.8678 0.6039 -0.5925 C 0 0 0 0 0 0 2.6066 0.0314 -0.8500 C 0 0 0 0 0 0 2.6049 -1.0416 -1.7536 C 0 0 0 0 0 0 3.7220 -1.4921 -2.3337 N 0 0 0 0 0 0 4.8395 -0.8681 -2.0028 C 0 0 0 0 0 0 4.9893 0.1507 -1.1787 N 0 0 0 0 0 0 5.9758 -1.3220 -2.5880 N 0 0 0 0 0 0 1.4806 -1.6774 -2.0869 N 0 0 0 0 0 0 1.3317 0.5432 -0.1882 C 0 0 0 0 0 0 -1.3648 3.4506 0.5948 C 0 0 0 0 0 0 -1.6814 4.5696 0.2241 C 0 0 0 0 0 0 -1.9211 -0.1436 -3.1519 H 0 0 0 0 0 0 -3.4115 -0.6687 -3.9256 H 0 0 0 0 0 0 -3.3979 0.8443 -3.0280 H 0 0 0 0 0 0 -1.8676 1.3218 -1.3185 H 0 0 0 0 0 0 -1.8340 0.6991 2.9098 H 0 0 0 0 0 0 -2.6990 -3.4571 -0.6312 H 0 0 0 0 0 0 -2.7948 -3.6704 1.1264 H 0 0 0 0 0 0 -4.0511 -4.3356 0.0831 H 0 0 0 0 0 0 -3.5073 -1.8550 4.8687 H 0 0 0 0 0 0 -1.9931 -1.1374 4.3326 H 0 0 0 0 0 0 -3.4868 -0.1679 4.3697 H 0 0 0 0 0 0 0.5333 2.9734 2.2071 H 0 0 0 0 0 0 0.3199 1.2558 2.3319 H 0 0 0 0 0 0 1.4887 2.6839 -0.0973 H 0 0 0 0 0 0 2.9530 2.8182 1.9108 H 0 0 0 0 0 0 2.8992 1.0759 2.0504 H 0 0 0 0 0 0 4.1113 2.6815 -0.2430 H 0 0 0 0 0 0 4.9639 1.6732 0.9064 H 0 0 0 0 0 0 5.8504 -1.8988 -3.4019 H 0 0 0 0 0 0 6.7651 -0.7006 -2.5542 H 0 0 0 0 0 0 0.6584 -1.5650 -1.5180 H 0 0 0 0 0 0 1.5774 -2.5461 -2.5877 H 0 0 0 0 0 0 0.9714 -0.2479 0.4707 H 0 0 0 0 0 0 0.5724 0.6811 -0.9578 H 0 0 0 0 0 0 -1.9650 5.5462 -0.0989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 33 1 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 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 3 0 0 0 28 53 1 0 0 0 M END > ZINC03814885 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 15_S_14_26_16_42 > -122.539 > 0.000117379 > 1 $$$$ ZINC03814850 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.9621 -3.0372 -1.6379 C 0 0 0 0 0 0 -0.9863 -1.5778 -1.6837 N 0 0 0 0 0 0 0.1799 -0.9618 -2.3228 C 0 0 0 0 0 0 1.0921 -0.2035 -1.3604 C 0 0 0 0 0 0 0.8466 1.1643 -1.1442 C 0 0 0 0 0 0 1.6515 1.8950 -0.2600 C 0 0 0 0 0 0 2.7141 1.2846 0.4275 C 0 0 0 0 0 0 2.9852 -0.0956 0.2173 C 0 0 0 0 0 0 2.1650 -0.8427 -0.6859 C 0 0 0 0 0 0 2.4291 -2.5316 -1.0020 Cl 0 0 0 0 0 0 4.0873 -0.5904 0.9656 C 0 0 0 0 0 0 4.8006 0.1828 1.7963 N 0 0 0 0 0 0 4.4308 1.4434 1.8956 C 0 0 0 0 0 0 3.4466 2.0429 1.2642 N 0 0 0 0 0 0 5.1543 2.2193 2.7432 N 0 0 0 0 0 0 4.5377 -1.8501 0.9315 N 0 0 0 0 0 0 -1.9201 -0.8631 -1.0085 C 0 0 0 0 0 0 -2.4319 0.3353 -1.5505 C 0 0 0 0 0 0 -3.3918 1.1017 -0.8472 C 0 0 0 0 0 0 -3.8369 0.6487 0.4135 C 0 0 0 0 0 0 -3.3505 -0.5553 0.9706 C 0 0 0 0 0 0 -2.3911 -1.3046 0.2473 C 0 0 0 0 0 0 -3.8448 -0.9270 2.2052 O 0 0 0 0 0 0 -3.3813 -2.1376 2.7835 C 0 0 0 0 0 0 -4.7721 1.3849 1.0932 O 0 0 0 0 0 0 -4.2041 2.2466 2.0644 C 0 0 0 0 0 0 -3.9222 2.2874 -1.3153 O 0 0 0 0 0 0 -3.5664 2.7204 -2.6191 C 0 0 0 0 0 0 -0.3634 -3.3850 -0.7953 H 0 0 0 0 0 0 -1.9697 -3.4416 -1.5305 H 0 0 0 0 0 0 -0.5405 -3.4588 -2.5512 H 0 0 0 0 0 0 -0.1588 -0.2748 -3.0984 H 0 0 0 0 0 0 0.7632 -1.7077 -2.8633 H 0 0 0 0 0 0 0.0312 1.6574 -1.6513 H 0 0 0 0 0 0 1.4582 2.9433 -0.0872 H 0 0 0 0 0 0 5.0376 3.2159 2.6694 H 0 0 0 0 0 0 6.0342 1.8516 3.0647 H 0 0 0 0 0 0 4.0677 -2.5611 0.3883 H 0 0 0 0 0 0 5.2913 -2.1328 1.5380 H 0 0 0 0 0 0 -2.0849 0.6520 -2.5196 H 0 0 0 0 0 0 -1.9885 -2.2166 0.6567 H 0 0 0 0 0 0 -3.6182 -2.9967 2.1545 H 0 0 0 0 0 0 -2.3063 -2.1062 2.9661 H 0 0 0 0 0 0 -3.8737 -2.2876 3.7442 H 0 0 0 0 0 0 -3.6755 1.6866 2.8369 H 0 0 0 0 0 0 -3.5085 2.9511 1.6060 H 0 0 0 0 0 0 -4.9935 2.8212 2.5483 H 0 0 0 0 0 0 -4.1025 3.6410 -2.8497 H 0 0 0 0 0 0 -2.4993 2.9343 -2.6904 H 0 0 0 0 0 0 -3.8405 1.9820 -3.3738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03814850 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -80.0146 > 8.27942e-05 > 1 $$$$ ZINC03814946 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.5728 1.3985 0.5637 C 0 0 0 0 0 0 2.3124 0.0671 0.7105 C 0 0 0 0 0 0 1.5729 -1.1337 0.8517 C 0 0 0 0 0 0 2.2856 -2.3306 1.0107 C 0 0 0 0 0 0 3.6180 -2.4059 1.0146 N 0 0 0 0 0 0 4.3427 -1.2848 0.8684 C 0 0 0 0 0 0 3.7392 -0.0270 0.7137 C 0 0 0 0 0 0 4.6504 1.0517 0.5668 C 0 0 0 0 0 0 5.9709 0.8805 0.5741 N 0 0 0 0 0 0 6.3931 -0.3533 0.7335 C 0 0 0 0 0 0 5.6750 -1.4398 0.8758 N 0 0 0 0 0 0 7.7440 -0.5237 0.7508 N 0 0 0 0 0 0 4.3148 2.3366 0.3995 N 0 0 0 0 0 0 0.0409 -1.1894 0.8484 C 0 0 0 0 0 0 -0.6595 -0.8868 -0.4186 N 0 0 0 0 0 0 -0.0655 -1.1035 -1.6201 C 0 0 0 0 0 0 -0.5721 -0.8746 -2.7187 O 0 0 0 0 0 0 -1.9927 -0.3689 -0.3097 C 0 0 0 0 0 0 -2.8922 -0.9362 0.6223 C 0 0 0 0 0 0 -4.2012 -0.4197 0.7790 C 0 0 0 0 0 0 -4.6041 0.6781 -0.0118 C 0 0 0 0 0 0 -3.7240 1.2647 -0.9483 C 0 0 0 0 0 0 -2.4180 0.7367 -1.0842 C 0 0 0 0 0 0 -4.1948 2.3385 -1.6764 O 0 0 0 0 0 0 -3.3920 2.8406 -2.7343 C 0 0 0 0 0 0 -5.8663 1.1876 0.1501 O 0 0 0 0 0 0 -6.7913 0.6977 -0.8054 C 0 0 0 0 0 0 -5.1283 -0.9305 1.6646 O 0 0 0 0 0 0 -4.7580 -2.0332 2.4774 C 0 0 0 0 0 0 1.8506 2.0777 1.3698 H 0 0 0 0 0 0 1.8084 1.8606 -0.3957 H 0 0 0 0 0 0 0.4895 1.3179 0.6057 H 0 0 0 0 0 0 1.7715 -3.2735 1.1284 H 0 0 0 0 0 0 8.3109 0.2401 0.4222 H 0 0 0 0 0 0 8.0894 -1.4647 0.6562 H 0 0 0 0 0 0 3.3839 2.6731 0.5724 H 0 0 0 0 0 0 5.0595 3.0177 0.4178 H 0 0 0 0 0 0 -0.2691 -2.1893 1.1552 H 0 0 0 0 0 0 -0.3173 -0.5271 1.6384 H 0 0 0 0 0 0 0.9393 -1.5366 -1.5087 H 0 0 0 0 0 0 -2.5703 -1.7807 1.2095 H 0 0 0 0 0 0 -1.7234 1.1799 -1.7806 H 0 0 0 0 0 0 -3.9399 3.6220 -3.2607 H 0 0 0 0 0 0 -2.4690 3.2830 -2.3576 H 0 0 0 0 0 0 -3.1513 2.0615 -3.4593 H 0 0 0 0 0 0 -6.5068 0.9792 -1.8201 H 0 0 0 0 0 0 -6.8708 -0.3891 -0.7538 H 0 0 0 0 0 0 -7.7776 1.1161 -0.6059 H 0 0 0 0 0 0 -4.5076 -2.9068 1.8742 H 0 0 0 0 0 0 -3.9171 -1.7857 3.1266 H 0 0 0 0 0 0 -5.5980 -2.3049 3.1167 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03814946 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -107.146 > 8.79525e-05 > 1 $$$$ ZINC03814956 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.2509 -3.4867 -0.7758 C 0 0 0 0 0 0 0.2935 -2.3872 -0.2978 C 0 0 0 0 0 0 0.6497 -1.0688 -0.8332 N 0 0 0 0 0 0 -0.3245 -0.4784 -1.7581 C 0 0 0 0 0 0 -1.7571 -0.4060 -1.2333 C 0 0 0 0 0 0 -2.7430 -1.1484 -1.8966 C 0 0 0 0 0 0 -4.0289 -1.1752 -1.5319 N 0 0 0 0 0 0 -4.4198 -0.4691 -0.4585 C 0 0 0 0 0 0 -3.5233 0.3121 0.2863 C 0 0 0 0 0 0 -2.1531 0.3791 -0.1225 C 0 0 0 0 0 0 -1.1225 1.2669 0.5764 C 0 0 0 0 0 0 -4.0969 0.9738 1.4023 C 0 0 0 0 0 0 -5.3910 0.8805 1.7033 N 0 0 0 0 0 0 -6.1140 0.1225 0.9102 C 0 0 0 0 0 0 -5.7213 -0.5534 -0.1412 N 0 0 0 0 0 0 -7.4356 0.0232 1.2237 N 0 0 0 0 0 0 -3.4323 1.7355 2.2793 N 0 0 0 0 0 0 1.8536 -0.4888 -0.5810 C 0 0 0 0 0 0 2.5294 0.2434 -1.5835 C 0 0 0 0 0 0 3.7786 0.8574 -1.3245 C 0 0 0 0 0 0 4.3517 0.7245 -0.0413 C 0 0 0 0 0 0 3.7007 -0.0058 0.9764 C 0 0 0 0 0 0 2.4522 -0.6099 0.6931 C 0 0 0 0 0 0 4.3344 -0.0849 2.2007 O 0 0 0 0 0 0 3.7045 -0.8118 3.2445 C 0 0 0 0 0 0 5.5526 1.3286 0.2242 O 0 0 0 0 0 0 6.6643 0.4856 -0.0229 C 0 0 0 0 0 0 4.4899 1.5818 -2.2602 O 0 0 0 0 0 0 3.9212 1.7715 -3.5468 C 0 0 0 0 0 0 0.9408 -4.4595 -0.3938 H 0 0 0 0 0 0 1.2660 -3.5486 -1.8641 H 0 0 0 0 0 0 2.2717 -3.3118 -0.4356 H 0 0 0 0 0 0 0.2640 -2.3549 0.7912 H 0 0 0 0 0 0 -0.7153 -2.6666 -0.6016 H 0 0 0 0 0 0 -0.3031 -1.0570 -2.6829 H 0 0 0 0 0 0 -0.0383 0.5351 -2.0405 H 0 0 0 0 0 0 -2.4921 -1.7542 -2.7548 H 0 0 0 0 0 0 -1.4945 2.2861 0.6791 H 0 0 0 0 0 0 -0.8758 0.8660 1.5594 H 0 0 0 0 0 0 -0.1884 1.3632 0.0290 H 0 0 0 0 0 0 -7.8073 0.6991 1.8698 H 0 0 0 0 0 0 -8.0432 -0.3660 0.5214 H 0 0 0 0 0 0 -2.4319 1.6705 2.3561 H 0 0 0 0 0 0 -3.9331 2.0117 3.1105 H 0 0 0 0 0 0 2.0877 0.3124 -2.5636 H 0 0 0 0 0 0 1.9330 -1.1610 1.4586 H 0 0 0 0 0 0 3.5705 -1.8605 2.9758 H 0 0 0 0 0 0 4.3326 -0.7780 4.1346 H 0 0 0 0 0 0 2.7388 -0.3775 3.5064 H 0 0 0 0 0 0 7.5861 1.0220 0.2012 H 0 0 0 0 0 0 6.6333 -0.4060 0.6049 H 0 0 0 0 0 0 6.7011 0.1764 -1.0685 H 0 0 0 0 0 0 3.7871 0.8222 -4.0669 H 0 0 0 0 0 0 2.9645 2.2922 -3.4878 H 0 0 0 0 0 0 4.5925 2.3841 -4.1486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 41 1 0 0 0 16 42 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 28 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC03814956 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -120.467 > 4.67791e-05 > 1 $$$$ ZINC03814955 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.9082 1.9673 1.7043 C 0 0 0 0 0 0 2.5147 0.7001 0.9430 C 0 0 0 0 0 0 1.2381 0.1152 1.1491 C 0 0 0 0 0 0 0.9098 -1.0148 0.3880 C 0 0 0 0 0 0 1.7220 -1.5763 -0.5130 N 0 0 0 0 0 0 2.9374 -1.0463 -0.7149 C 0 0 0 0 0 0 3.3919 0.0730 -0.0005 C 0 0 0 0 0 0 4.7175 0.4741 -0.3106 C 0 0 0 0 0 0 5.4592 -0.1442 -1.2278 N 0 0 0 0 0 0 4.8929 -1.1616 -1.8361 C 0 0 0 0 0 0 3.6992 -1.6608 -1.6337 N 0 0 0 0 0 0 5.6489 -1.7874 -2.7804 N 0 0 0 0 0 0 5.3858 1.4756 0.2744 N 0 0 0 0 0 0 0.2021 0.6214 2.1532 C 0 0 0 0 0 0 -0.9362 1.3188 1.5420 N 0 0 0 0 0 0 -0.8807 2.7826 1.6102 C 0 0 0 0 0 0 -0.0955 3.3754 0.5108 C 0 0 0 0 0 0 0.5518 3.8360 -0.4162 C 0 0 0 0 0 0 -1.9677 0.6684 0.9350 C 0 0 0 0 0 0 -2.4940 -0.5235 1.4841 C 0 0 0 0 0 0 -3.5576 -1.2150 0.8554 C 0 0 0 0 0 0 -4.0995 -0.6948 -0.3390 C 0 0 0 0 0 0 -3.6039 0.5002 -0.9036 C 0 0 0 0 0 0 -2.5403 1.1725 -0.2551 C 0 0 0 0 0 0 -4.1941 0.9404 -2.0719 O 0 0 0 0 0 0 -3.6985 2.1253 -2.6764 C 0 0 0 0 0 0 -5.1348 -1.3554 -0.9472 O 0 0 0 0 0 0 -4.7046 -2.2414 -1.9662 C 0 0 0 0 0 0 -4.1074 -2.3864 1.3373 O 0 0 0 0 0 0 -3.5866 -2.9390 2.5362 C 0 0 0 0 0 0 3.6702 1.7464 2.4516 H 0 0 0 0 0 0 3.2831 2.7232 1.0146 H 0 0 0 0 0 0 2.0861 2.4582 2.2152 H 0 0 0 0 0 0 -0.0500 -1.4948 0.5047 H 0 0 0 0 0 0 6.6312 -1.5723 -2.8124 H 0 0 0 0 0 0 5.3272 -2.6815 -3.1134 H 0 0 0 0 0 0 5.0857 1.8473 1.1587 H 0 0 0 0 0 0 6.3679 1.5545 0.0575 H 0 0 0 0 0 0 -0.1470 -0.2489 2.7059 H 0 0 0 0 0 0 0.6518 1.2277 2.9356 H 0 0 0 0 0 0 -1.8876 3.2010 1.5716 H 0 0 0 0 0 0 -0.4462 3.1104 2.5551 H 0 0 0 0 0 0 1.1205 4.2203 -1.2329 H 0 0 0 0 0 0 -2.0899 -0.8976 2.4084 H 0 0 0 0 0 0 -2.1405 2.0764 -0.6807 H 0 0 0 0 0 0 -3.8155 2.9876 -2.0187 H 0 0 0 0 0 0 -2.6493 2.0216 -2.9562 H 0 0 0 0 0 0 -4.2633 2.3268 -3.5864 H 0 0 0 0 0 0 -4.0327 -3.0030 -1.5678 H 0 0 0 0 0 0 -5.5677 -2.7478 -2.3978 H 0 0 0 0 0 0 -4.1923 -1.7086 -2.7683 H 0 0 0 0 0 0 -2.5312 -3.1944 2.4323 H 0 0 0 0 0 0 -3.7150 -2.2574 3.3780 H 0 0 0 0 0 0 -4.1254 -3.8568 2.7713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 3 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03814955 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -120.3 > 5.19647e-05 > 1 $$$$ ZINC03814838 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.6949 -0.3306 1.9555 C 0 0 0 0 0 0 0.3186 -0.3189 1.6521 C 0 0 0 0 0 0 -0.1169 -0.4499 0.3178 C 0 0 0 0 0 0 0.8403 -0.6015 -0.7095 C 0 0 0 0 0 0 2.2146 -0.6143 -0.4045 C 0 0 0 0 0 0 2.6557 -0.4660 0.9307 C 0 0 0 0 0 0 4.1217 -0.4923 1.2715 C 0 0 0 0 0 0 4.4968 -0.9379 2.3585 O 0 0 0 0 0 0 4.9220 -0.0040 0.3228 N 0 0 0 0 0 0 6.3772 0.1229 0.3343 C 0 0 1 0 0 0 6.8940 0.4886 -1.0910 C 0 0 0 0 0 0 6.3104 -0.3091 -2.2629 C 0 0 0 0 0 0 7.0946 -1.0112 -2.9406 O 0 0 0 0 0 0 6.8249 1.2236 1.3119 C 0 0 0 0 0 0 7.8777 1.0268 1.9609 O 0 0 0 0 0 0 -1.4371 -0.4262 0.0545 N 0 0 0 0 0 0 -2.0792 -0.4692 -1.2480 C 0 0 0 0 0 0 -3.5969 -0.3501 -1.1886 C 0 0 0 0 0 0 -4.3697 -0.5056 -2.3565 C 0 0 0 0 0 0 -5.7112 -0.4053 -2.3615 N 0 0 0 0 0 0 -6.3100 -0.1401 -1.1771 C 0 0 0 0 0 0 -5.5109 0.0153 0.0047 C 0 0 0 0 0 0 -4.1608 -0.0871 0.0075 N 0 0 0 0 0 0 -6.2517 0.2916 1.1707 C 0 0 0 0 0 0 -7.5783 0.4174 1.2177 N 0 0 0 0 0 0 -8.1861 0.2448 0.0465 C 0 0 0 0 0 0 -7.6489 -0.0242 -1.1375 N 0 0 0 0 0 0 -9.5076 0.3592 0.0608 N 0 0 0 0 0 0 -5.6225 0.4583 2.3430 N 0 0 0 0 0 0 5.0846 -0.1816 -2.5027 O 0 5 0 0 0 0 6.1340 2.2687 1.3819 O 0 5 0 0 0 0 2.0289 -0.2269 2.9780 H 0 0 0 0 0 0 -0.3912 -0.2047 2.4564 H 0 0 0 0 0 0 0.5509 -0.7087 -1.7429 H 0 0 0 0 0 0 2.9331 -0.7373 -1.2057 H 0 0 0 0 0 0 4.5174 0.2822 -0.5597 H 0 0 0 0 0 0 6.8068 -0.8295 0.6450 H 0 0 0 0 0 0 6.6791 1.5377 -1.2960 H 0 0 0 0 0 0 7.9799 0.3993 -1.1093 H 0 0 0 0 0 0 -2.0851 -0.2798 0.8161 H 0 0 0 0 0 0 -1.6890 0.3416 -1.8651 H 0 0 0 0 0 0 -1.8177 -1.4060 -1.7422 H 0 0 0 0 0 0 -3.9018 -0.7142 -3.3075 H 0 0 0 0 0 0 -10.0366 0.2257 -0.7849 H 0 0 0 0 0 0 -9.9940 0.5429 0.9223 H 0 0 0 0 0 0 -6.1051 0.8905 3.1125 H 0 0 0 0 0 0 -4.6152 0.5380 2.3103 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 16 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M CHG 2 30 -1 31 -1 M END > ZINC03814838 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_9_14_11_37 > -63.9029 > 0.000169085 > 1 $$$$ ZINC03814994 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.1544 0.7222 1.4514 C 0 0 0 0 0 0 -5.4868 0.2382 0.2950 O 0 0 0 0 0 0 -4.1096 0.1993 0.3072 C 0 0 0 0 0 0 -3.3114 0.6106 1.3968 C 0 0 0 0 0 0 -1.9103 0.5328 1.3137 C 0 0 0 0 0 0 -1.2649 0.0466 0.1504 C 0 0 0 0 0 0 -2.0619 -0.3710 -0.9534 C 0 0 0 0 0 0 -3.4754 -0.2852 -0.8513 C 0 0 0 0 0 0 -1.4324 -0.8468 -2.0900 O 0 0 0 0 0 0 -2.2262 -1.2623 -3.1935 C 0 0 0 0 0 0 0.2101 -0.0195 0.1054 C 0 0 0 0 0 0 1.0018 -0.4835 -0.9188 N 0 0 0 0 0 0 2.3091 -0.3516 -0.5116 C 0 0 0 0 0 0 2.2207 0.2083 0.7887 C 0 0 0 0 0 0 0.8923 0.4043 1.1450 N 0 0 0 0 0 0 3.4608 0.4432 1.4293 C 0 0 0 0 0 0 4.6017 0.1267 0.7762 N 0 0 0 0 0 0 4.5242 -0.3991 -0.4487 C 0 0 0 0 0 0 3.4487 -0.6757 -1.1844 N 0 0 0 0 0 0 5.7164 -0.6927 -1.0353 N 0 0 0 0 0 0 3.5520 0.9676 2.6576 N 0 0 0 0 0 0 -5.9372 0.1056 2.3246 H 0 0 0 0 0 0 -5.8850 1.7579 1.6632 H 0 0 0 0 0 0 -7.2311 0.6897 1.2852 H 0 0 0 0 0 0 -3.7463 0.9896 2.3089 H 0 0 0 0 0 0 -1.3304 0.8551 2.1658 H 0 0 0 0 0 0 -4.1184 -0.5899 -1.6619 H 0 0 0 0 0 0 -1.5735 -1.6045 -3.9966 H 0 0 0 0 0 0 -2.8794 -2.0940 -2.9257 H 0 0 0 0 0 0 -2.8260 -0.4404 -3.5867 H 0 0 0 0 0 0 0.7082 -0.8548 -1.8097 H 0 0 0 0 0 0 5.7215 -0.9250 -2.0156 H 0 0 0 0 0 0 6.5595 -0.3458 -0.6070 H 0 0 0 0 0 0 4.4588 1.1053 3.0736 H 0 0 0 0 0 0 2.6999 1.2015 3.1454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03814994 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -31.0326 > 5.63806e-05 > 1 $$$$ ZINC03814992 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.1449 -1.9755 -1.5264 C 0 0 0 0 0 0 -0.6628 -0.9105 -0.5992 C 0 0 0 0 0 0 -2.0666 -0.6807 -0.2835 C 0 0 0 0 0 0 -3.2783 -1.3025 -0.6759 C 0 0 0 0 0 0 -4.4591 -0.8580 -0.2112 N 0 0 0 0 0 0 -4.4610 0.1747 0.6201 C 0 0 0 0 0 0 -3.4451 0.8701 1.1012 N 0 0 0 0 0 0 -2.2529 0.4120 0.6200 C 0 0 0 0 0 0 -0.7220 1.1290 1.0741 S 0 0 0 0 0 0 0.1370 -0.0038 0.0673 C 0 0 0 0 0 0 1.5923 0.1003 0.0492 C 0 0 0 0 0 0 2.3598 -0.9508 0.5923 C 0 0 0 0 0 0 3.7656 -0.9058 0.6042 C 0 0 0 0 0 0 4.4118 0.2260 0.0552 C 0 0 0 0 0 0 3.6573 1.2803 -0.4929 C 0 0 0 0 0 0 2.2413 1.2300 -0.5044 C 0 0 0 0 0 0 1.4498 2.2251 -1.0410 O 0 0 0 0 0 0 2.0773 3.3919 -1.5507 C 0 0 0 0 0 0 4.4212 -1.9838 1.1572 O 0 0 0 0 0 0 5.8403 -1.9559 1.1993 C 0 0 0 0 0 0 -5.6864 0.5738 1.0474 N 0 0 0 0 0 0 -3.3356 -2.3464 -1.5097 N 0 0 0 0 0 0 -0.3261 -2.9717 -1.1220 H 0 0 0 0 0 0 0.9275 -1.8876 -1.7015 H 0 0 0 0 0 0 -0.6257 -1.9159 -2.5027 H 0 0 0 0 0 0 1.8578 -1.8103 1.0116 H 0 0 0 0 0 0 5.4873 0.3104 0.0392 H 0 0 0 0 0 0 4.1948 2.1200 -0.9043 H 0 0 0 0 0 0 2.7271 3.1585 -2.3951 H 0 0 0 0 0 0 1.3132 4.0836 -1.9052 H 0 0 0 0 0 0 2.6531 3.9049 -0.7793 H 0 0 0 0 0 0 6.2039 -2.8691 1.6703 H 0 0 0 0 0 0 6.2679 -1.9095 0.1969 H 0 0 0 0 0 0 6.2052 -1.1135 1.7884 H 0 0 0 0 0 0 -5.7173 1.1947 1.8391 H 0 0 0 0 0 0 -6.4542 -0.0581 0.8927 H 0 0 0 0 0 0 -4.2332 -2.6490 -1.8536 H 0 0 0 0 0 0 -2.5145 -2.6388 -2.0140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 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 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 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 26 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03814992 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -61.9087 > 8.86179e-05 > 1 $$$$ ZINC03814841 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.5529 1.4879 0.0983 C 0 0 0 0 0 0 5.5043 1.5152 1.0381 C 0 0 0 0 0 0 4.4254 0.6178 0.9156 C 0 0 0 0 0 0 4.3889 -0.3067 -0.1498 C 0 0 0 0 0 0 5.4441 -0.3355 -1.0854 C 0 0 0 0 0 0 6.5233 0.5620 -0.9627 C 0 0 0 0 0 0 3.2350 -1.2826 -0.2734 C 0 0 0 0 0 0 1.9808 -0.6332 -0.1531 O 0 0 0 0 0 0 0.8539 -1.3592 -0.2212 C 0 0 0 0 0 0 0.8373 -2.5808 -0.3802 O 0 0 0 0 0 0 -0.3833 -0.5304 -0.0790 C 0 0 0 0 0 0 -0.3295 0.8733 0.0920 C 0 0 0 0 0 0 -1.5161 1.6248 0.2217 C 0 0 0 0 0 0 -2.7801 1.0046 0.1864 C 0 0 0 0 0 0 -2.8352 -0.4004 0.0177 C 0 0 0 0 0 0 -1.6484 -1.1599 -0.1166 C 0 0 0 0 0 0 -4.1255 -0.9640 -0.0100 C 0 0 0 0 0 0 -5.2301 -0.2182 0.1137 N 0 0 0 0 0 0 -5.0428 1.0814 0.2691 C 0 0 0 0 0 0 -3.9008 1.7391 0.3091 N 0 0 0 0 0 0 -6.1644 1.8363 0.4002 N 0 0 0 0 0 0 -4.3407 -2.2775 -0.1607 N 0 0 0 0 0 0 7.3808 2.1762 0.1921 H 0 0 0 0 0 0 5.5278 2.2240 1.8534 H 0 0 0 0 0 0 3.6231 0.6403 1.6392 H 0 0 0 0 0 0 5.4289 -1.0441 -1.9010 H 0 0 0 0 0 0 7.3290 0.5401 -1.6824 H 0 0 0 0 0 0 3.3345 -2.0413 0.5044 H 0 0 0 0 0 0 3.2901 -1.7944 -1.2354 H 0 0 0 0 0 0 0.6202 1.3884 0.1229 H 0 0 0 0 0 0 -1.4725 2.6952 0.3504 H 0 0 0 0 0 0 -1.7013 -2.2298 -0.2539 H 0 0 0 0 0 0 -7.0350 1.4046 0.1390 H 0 0 0 0 0 0 -6.0597 2.8298 0.2821 H 0 0 0 0 0 0 -3.5928 -2.9435 -0.0635 H 0 0 0 0 0 0 -5.2811 -2.6193 -0.0376 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03814841 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -105.085 > 8.23191e-05 > 1 $$$$ ZINC03814842 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.7746 -2.7188 -0.0410 C 0 0 0 0 0 0 -1.7099 -1.1902 -0.0588 C 0 0 0 0 0 0 -0.4488 -0.5501 -0.1340 C 0 0 0 0 0 0 -0.4312 0.8515 -0.1936 C 0 0 0 0 0 0 -1.5311 1.6129 -0.1756 N 0 0 0 0 0 0 -2.7358 1.0280 -0.0849 C 0 0 0 0 0 0 -2.8797 -0.3664 -0.0138 C 0 0 0 0 0 0 -4.2207 -0.8188 0.0919 C 0 0 0 0 0 0 -5.2597 0.0138 0.1029 N 0 0 0 0 0 0 -4.9743 1.2940 0.0238 C 0 0 0 0 0 0 -3.7934 1.8536 -0.0688 N 0 0 0 0 0 0 -6.0379 2.1441 0.0445 N 0 0 0 0 0 0 -4.6034 -2.0967 0.2007 N 0 0 0 0 0 0 0.8658 -1.3332 -0.1672 C 0 0 0 0 0 0 2.0255 -0.5210 -0.0861 O 0 0 0 0 0 0 3.2404 -1.1046 -0.1007 C 0 0 0 0 0 0 3.4044 -2.3233 -0.1829 O 0 0 0 0 0 0 4.3605 -0.1241 -0.0080 C 0 0 0 0 0 0 4.1297 1.2698 0.0958 C 0 0 0 0 0 0 5.2111 2.1690 0.1816 C 0 0 0 0 0 0 6.5332 1.6869 0.1647 C 0 0 0 0 0 0 6.7744 0.3042 0.0622 C 0 0 0 0 0 0 5.6936 -0.5955 -0.0235 C 0 0 0 0 0 0 -2.4243 -3.0813 -0.8384 H 0 0 0 0 0 0 -0.8168 -3.2085 -0.2029 H 0 0 0 0 0 0 -2.1504 -3.0736 0.9189 H 0 0 0 0 0 0 0.4966 1.3996 -0.2639 H 0 0 0 0 0 0 -6.9493 1.7482 -0.1145 H 0 0 0 0 0 0 -5.8662 3.0989 -0.2253 H 0 0 0 0 0 0 -5.5759 -2.2515 0.4220 H 0 0 0 0 0 0 -3.9575 -2.7972 0.5199 H 0 0 0 0 0 0 0.8761 -2.0350 0.6683 H 0 0 0 0 0 0 0.9017 -1.9166 -1.0887 H 0 0 0 0 0 0 3.1252 1.6669 0.1118 H 0 0 0 0 0 0 5.0256 3.2307 0.2606 H 0 0 0 0 0 0 7.3619 2.3772 0.2305 H 0 0 0 0 0 0 7.7888 -0.0678 0.0492 H 0 0 0 0 0 0 5.8935 -1.6554 -0.1019 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 14 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03814842 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -130.007 > 5.51036e-05 > 1 $$$$ ZINC03814844 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.6106 4.1427 0.8485 C 0 0 0 0 0 0 -2.7978 3.0506 0.4441 O 0 0 0 0 0 0 -3.3741 1.8014 0.3765 C 0 0 0 0 0 0 -4.7199 1.5250 0.7006 C 0 0 0 0 0 0 -5.2173 0.2141 0.6013 C 0 0 0 0 0 0 -4.3894 -0.8570 0.1778 C 0 0 0 0 0 0 -3.0310 -0.5865 -0.1520 C 0 0 0 0 0 0 -2.5509 0.7437 -0.0454 C 0 0 0 0 0 0 -2.0940 -1.6660 -0.6122 C 0 0 0 0 0 0 -2.4332 -2.7910 -0.9830 O 0 0 0 0 0 0 -0.8049 -1.2784 -0.5795 O 0 0 0 0 0 0 0.2093 -2.1893 -0.9666 C 0 0 0 0 0 0 1.5978 -1.5681 -0.9063 C 0 0 0 0 0 0 2.6149 -2.0462 -1.7566 C 0 0 0 0 0 0 3.9083 -1.4912 -1.6951 C 0 0 0 0 0 0 4.2156 -0.4566 -0.7892 C 0 0 0 0 0 0 3.1899 0.0187 0.0646 C 0 0 0 0 0 0 1.8912 -0.5378 0.0133 C 0 0 0 0 0 0 3.5564 1.0547 0.9453 C 0 0 0 0 0 0 4.7974 1.5553 0.9770 N 0 0 0 0 0 0 5.6650 1.0191 0.1355 C 0 0 0 0 0 0 5.4570 0.0606 -0.7458 N 0 0 0 0 0 0 6.9252 1.5250 0.1717 N 0 0 0 0 0 0 2.6953 1.6156 1.8047 N 0 0 0 0 0 0 -4.8556 -2.1540 0.0922 O 0 0 0 0 0 0 -6.2267 -2.4177 0.3510 C 0 0 0 0 0 0 -4.4479 4.2911 0.1653 H 0 0 0 0 0 0 -3.9900 4.0035 1.8617 H 0 0 0 0 0 0 -3.0152 5.0557 0.8425 H 0 0 0 0 0 0 -5.3938 2.3004 1.0300 H 0 0 0 0 0 0 -6.2513 0.0584 0.8657 H 0 0 0 0 0 0 -1.5287 0.9844 -0.2976 H 0 0 0 0 0 0 0.0177 -2.5371 -1.9830 H 0 0 0 0 0 0 0.1869 -3.0629 -0.3134 H 0 0 0 0 0 0 2.4070 -2.8412 -2.4585 H 0 0 0 0 0 0 4.6903 -1.8541 -2.3440 H 0 0 0 0 0 0 1.1201 -0.1798 0.6783 H 0 0 0 0 0 0 7.0592 2.3908 0.6664 H 0 0 0 0 0 0 7.5344 1.2980 -0.5959 H 0 0 0 0 0 0 1.7030 1.4770 1.7129 H 0 0 0 0 0 0 2.9999 2.4332 2.3096 H 0 0 0 0 0 0 -6.4214 -3.4788 0.1958 H 0 0 0 0 0 0 -6.4902 -2.1833 1.3831 H 0 0 0 0 0 0 -6.8760 -1.8622 -0.3270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 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 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 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03814844 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -106.561 > 0.000114738 > 1 $$$$ ZINC03814846 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -7.4888 -0.1523 -0.5024 C 0 0 0 0 0 0 -6.4623 0.7882 -0.2236 O 0 0 0 0 0 0 -5.1601 0.3404 -0.1687 C 0 0 0 0 0 0 -4.1741 1.3041 0.1135 C 0 0 0 0 0 0 -2.8097 0.9530 0.1924 C 0 0 0 0 0 0 -2.4381 -0.3950 -0.0160 C 0 0 0 0 0 0 -3.4023 -1.3793 -0.3010 C 0 0 0 0 0 0 -4.7670 -1.0052 -0.3766 C 0 0 0 0 0 0 -2.9341 -2.6617 -0.4904 O 0 0 0 0 0 0 -3.8753 -3.6895 -0.7634 C 0 0 0 0 0 0 -1.8023 2.0083 0.4899 C 0 0 0 0 0 0 -2.0883 3.1894 0.6920 O 0 0 0 0 0 0 -0.5446 1.5384 0.5094 O 0 0 0 0 0 0 0.5273 2.4292 0.7651 C 0 0 0 0 0 0 1.8760 1.7240 0.7606 C 0 0 0 0 0 0 2.9219 2.2075 1.5719 C 0 0 0 0 0 0 4.1796 1.5730 1.5581 C 0 0 0 0 0 0 4.4224 0.4527 0.7386 C 0 0 0 0 0 0 3.3679 -0.0274 -0.0766 C 0 0 0 0 0 0 2.1048 0.6078 -0.0727 C 0 0 0 0 0 0 3.6701 -1.1504 -0.8710 C 0 0 0 0 0 0 4.8791 -1.7247 -0.8599 N 0 0 0 0 0 0 5.7792 -1.1757 -0.0619 C 0 0 0 0 0 0 5.6307 -0.1392 0.7395 N 0 0 0 0 0 0 7.0070 -1.7567 -0.0550 N 0 0 0 0 0 0 2.7754 -1.7259 -1.6852 N 0 0 0 0 0 0 -8.4517 0.3583 -0.5081 H 0 0 0 0 0 0 -7.3537 -0.6111 -1.4827 H 0 0 0 0 0 0 -7.5337 -0.9311 0.2600 H 0 0 0 0 0 0 -4.4778 2.3300 0.2706 H 0 0 0 0 0 0 -1.4027 -0.6977 0.0415 H 0 0 0 0 0 0 -5.5131 -1.7506 -0.5944 H 0 0 0 0 0 0 -4.5879 -3.8053 0.0544 H 0 0 0 0 0 0 -4.4157 -3.4988 -1.6915 H 0 0 0 0 0 0 -3.3493 -4.6372 -0.8778 H 0 0 0 0 0 0 0.5409 3.2155 0.0088 H 0 0 0 0 0 0 0.3771 2.9105 1.7329 H 0 0 0 0 0 0 2.7642 3.0673 2.2074 H 0 0 0 0 0 0 4.9838 1.9393 2.1774 H 0 0 0 0 0 0 1.3115 0.2446 -0.7081 H 0 0 0 0 0 0 7.0887 -2.6654 -0.4793 H 0 0 0 0 0 0 7.6312 -1.5055 0.6929 H 0 0 0 0 0 0 1.7933 -1.5222 -1.6087 H 0 0 0 0 0 0 3.0308 -2.5967 -2.1244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 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 M END > ZINC03814846 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -116.664 > 5.79945e-05 > 1 $$$$ ZINC03814845 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.5586 3.8757 1.0176 C 0 0 0 0 0 0 -5.0259 2.5618 0.7530 O 0 0 0 0 0 0 -4.0966 1.5703 0.5140 C 0 0 0 0 0 0 -2.7006 1.7886 0.4854 C 0 0 0 0 0 0 -1.8183 0.7256 0.2212 C 0 0 0 0 0 0 -2.2967 -0.5877 -0.0138 C 0 0 0 0 0 0 -3.7004 -0.8102 0.0230 C 0 0 0 0 0 0 -4.5850 0.2688 0.2721 C 0 0 0 0 0 0 -5.9403 0.0617 0.2865 O 0 0 0 0 0 0 -6.5130 0.0297 -1.0098 C 0 0 0 0 0 0 -4.2261 -2.0559 -0.2182 O 0 0 0 0 0 0 -4.7084 -2.7120 0.9446 C 0 0 0 0 0 0 -1.3257 -1.7005 -0.2825 C 0 0 0 0 0 0 -1.6190 -2.8950 -0.3507 O 0 0 0 0 0 0 -0.0625 -1.2606 -0.4329 O 0 0 0 0 0 0 0.9723 -2.1905 -0.7016 C 0 0 0 0 0 0 2.3321 -1.5145 -0.7777 C 0 0 0 0 0 0 3.2505 -1.8839 -1.7807 C 0 0 0 0 0 0 4.5125 -1.2612 -1.8469 C 0 0 0 0 0 0 4.8864 -0.2695 -0.9181 C 0 0 0 0 0 0 3.9637 0.0859 0.0969 C 0 0 0 0 0 0 2.6939 -0.5316 0.1676 C 0 0 0 0 0 0 4.3956 1.0792 0.9966 C 0 0 0 0 0 0 5.5988 1.6559 0.8962 N 0 0 0 0 0 0 6.3676 1.2343 -0.0938 C 0 0 0 0 0 0 6.0934 0.3189 -1.0022 N 0 0 0 0 0 0 7.5919 1.8146 -0.1899 N 0 0 0 0 0 0 3.6399 1.5162 2.0128 N 0 0 0 0 0 0 -4.0061 4.2807 0.1688 H 0 0 0 0 0 0 -5.4114 4.5301 1.1975 H 0 0 0 0 0 0 -3.9287 3.9034 1.9077 H 0 0 0 0 0 0 -2.2784 2.7664 0.6580 H 0 0 0 0 0 0 -0.7602 0.9433 0.2060 H 0 0 0 0 0 0 -6.1239 -0.8003 -1.6008 H 0 0 0 0 0 0 -7.5925 -0.0949 -0.9283 H 0 0 0 0 0 0 -6.3221 0.9602 -1.5464 H 0 0 0 0 0 0 -3.9426 -2.7522 1.7206 H 0 0 0 0 0 0 -5.5925 -2.2221 1.3526 H 0 0 0 0 0 0 -4.9823 -3.7366 0.6940 H 0 0 0 0 0 0 0.7649 -2.7033 -1.6422 H 0 0 0 0 0 0 1.0032 -2.9483 0.0828 H 0 0 0 0 0 0 2.9893 -2.6411 -2.5063 H 0 0 0 0 0 0 5.2173 -1.5349 -2.6169 H 0 0 0 0 0 0 1.9897 -0.2483 0.9348 H 0 0 0 0 0 0 7.7352 2.6641 0.3301 H 0 0 0 0 0 0 8.0915 1.6829 -1.0532 H 0 0 0 0 0 0 2.8803 0.9498 2.3497 H 0 0 0 0 0 0 4.1009 2.0983 2.6950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 13 1 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 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 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 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03814845 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -90.72 > 5.37719e-05 > 1 $$$$ ZINC00591054 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.4821 -2.1362 0.3058 C 0 0 0 0 0 0 -6.0719 -0.7895 0.4871 O 0 0 0 0 0 0 -4.7348 -0.4829 0.3362 C 0 0 0 0 0 0 -3.7487 -1.4265 -0.0384 C 0 0 0 0 0 0 -2.3959 -1.0466 -0.1749 C 0 0 0 0 0 0 -2.0297 0.2991 0.0631 C 0 0 0 0 0 0 -2.9997 1.2589 0.4383 C 0 0 0 0 0 0 -4.3469 0.8556 0.5696 C 0 0 0 0 0 0 -5.2885 1.7773 0.9471 O 0 0 0 0 0 0 -5.9344 2.3924 -0.1537 C 0 0 0 0 0 0 -2.7113 2.5863 0.6823 O 0 0 0 0 0 0 -1.3629 3.0190 0.5803 C 0 0 0 0 0 0 -1.3899 -2.0752 -0.5636 C 0 0 0 0 0 0 -1.6720 -3.2477 -0.8140 O 0 0 0 0 0 0 -0.1398 -1.5907 -0.6037 O 0 0 0 0 0 0 0.9354 -2.4486 -0.9420 C 0 0 0 0 0 0 2.2698 -1.7182 -0.9129 C 0 0 0 0 0 0 3.2827 -2.0636 -1.8299 C 0 0 0 0 0 0 4.5191 -1.3886 -1.8047 C 0 0 0 0 0 0 4.7739 -0.3665 -0.8684 C 0 0 0 0 0 0 3.7572 -0.0360 0.0614 C 0 0 0 0 0 0 2.5136 -0.7075 0.0417 C 0 0 0 0 0 0 4.0702 0.9910 0.9725 C 0 0 0 0 0 0 5.2508 1.6203 0.9568 N 0 0 0 0 0 0 6.1158 1.2168 0.0414 C 0 0 0 0 0 0 5.9569 0.2740 -0.8667 N 0 0 0 0 0 0 7.3173 1.8501 0.0326 N 0 0 0 0 0 0 3.2146 1.4114 1.9139 N 0 0 0 0 0 0 -7.5548 -2.2112 0.4832 H 0 0 0 0 0 0 -6.2924 -2.4771 -0.7129 H 0 0 0 0 0 0 -5.9845 -2.8036 1.0108 H 0 0 0 0 0 0 -4.0123 -2.4568 -0.2249 H 0 0 0 0 0 0 -0.9968 0.5898 -0.0467 H 0 0 0 0 0 0 -6.6605 3.1195 0.2091 H 0 0 0 0 0 0 -5.2187 2.9190 -0.7866 H 0 0 0 0 0 0 -6.4671 1.6603 -0.7620 H 0 0 0 0 0 0 -0.7194 2.4926 1.2865 H 0 0 0 0 0 0 -0.9766 2.8864 -0.4312 H 0 0 0 0 0 0 -1.3086 4.0818 0.8158 H 0 0 0 0 0 0 0.9771 -3.2840 -0.2414 H 0 0 0 0 0 0 0.7707 -2.8643 -1.9373 H 0 0 0 0 0 0 3.1137 -2.8419 -2.5604 H 0 0 0 0 0 0 5.2958 -1.6435 -2.5093 H 0 0 0 0 0 0 1.7405 -0.4413 0.7461 H 0 0 0 0 0 0 7.3813 2.7135 0.5456 H 0 0 0 0 0 0 7.8922 1.7257 -0.7837 H 0 0 0 0 0 0 2.4789 0.7971 2.2188 H 0 0 0 0 0 0 3.6016 2.0204 2.6186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 33 1 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 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 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 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00591054 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -105.833 > 7.49597e-05 > 1 $$$$ ZINC03814847 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.2042 2.3133 -2.5040 C 0 0 0 0 0 0 1.1524 2.3212 -0.9696 C 0 0 0 0 0 0 0.1606 1.3103 -0.4097 C 0 0 0 0 0 0 0.5542 0.1886 0.3667 C 0 0 0 0 0 0 -0.3581 -0.6500 0.8908 N 0 0 0 0 0 0 -1.6526 -0.3704 0.6169 C 0 0 0 0 0 0 -2.7140 -1.1679 1.0854 C 0 0 0 0 0 0 -4.0030 -0.9437 0.8330 N 0 0 0 0 0 0 -4.2366 0.1353 0.0887 C 0 0 0 0 0 0 -3.3618 0.9927 -0.4245 N 0 0 0 0 0 0 -2.0647 0.7522 -0.1714 C 0 0 0 0 0 0 -1.1302 1.5925 -0.6690 N 0 0 0 0 0 0 -5.5106 0.3887 -0.1777 N 0 0 0 0 0 0 -2.4600 -2.2474 1.8394 N 0 0 0 0 0 0 1.9523 -0.1440 0.6996 C 0 0 0 0 0 0 2.3856 -0.0259 2.0385 C 0 0 0 0 0 0 3.7111 -0.3255 2.4006 C 0 0 0 0 0 0 4.6206 -0.7532 1.4189 C 0 0 0 0 0 0 4.2016 -0.8855 0.0821 C 0 0 0 0 0 0 2.8655 -0.5871 -0.2901 C 0 0 0 0 0 0 2.3944 -0.7080 -1.5811 O 0 0 0 0 0 0 3.2739 -1.1961 -2.5833 C 0 0 0 0 0 0 1.9258 3.0416 -2.8731 H 0 0 0 0 0 0 1.4902 1.3347 -2.8874 H 0 0 0 0 0 0 0.2320 2.5640 -2.9298 H 0 0 0 0 0 0 0.8620 3.3130 -0.6211 H 0 0 0 0 0 0 2.1509 2.1488 -0.5700 H 0 0 0 0 0 0 -5.7660 1.1974 -0.7205 H 0 0 0 0 0 0 -6.2389 -0.2006 0.1909 H 0 0 0 0 0 0 -1.4961 -2.5426 1.9080 H 0 0 0 0 0 0 -3.1812 -2.9349 1.9825 H 0 0 0 0 0 0 1.6848 0.2974 2.7948 H 0 0 0 0 0 0 4.0267 -0.2297 3.4297 H 0 0 0 0 0 0 5.6399 -0.9861 1.6916 H 0 0 0 0 0 0 4.9286 -1.2229 -0.6402 H 0 0 0 0 0 0 2.7403 -1.2503 -3.5322 H 0 0 0 0 0 0 3.6301 -2.1999 -2.3482 H 0 0 0 0 0 0 4.1267 -0.5306 -2.7235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 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 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03814847 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -44.6932 > 4.95187e-05 > 1 $$$$ ZINC03814993 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.3432 -2.2210 -1.1048 C 0 0 0 0 0 0 0.9489 -0.8543 -0.9389 C 0 0 0 0 0 0 0.3186 0.3194 -1.3097 C 0 0 0 0 0 0 1.2745 1.7540 -1.0503 S 0 0 0 0 0 0 2.5755 0.8120 -0.3601 C 0 0 0 0 0 0 2.2577 -0.5810 -0.3546 C 0 0 0 0 0 0 3.2779 -1.3878 0.2127 C 0 0 0 0 0 0 4.4142 -0.8355 0.6729 N 0 0 0 0 0 0 4.5546 0.4797 0.5879 C 0 0 0 0 0 0 3.7249 1.3851 0.1002 N 0 0 0 0 0 0 5.7241 0.9711 1.0722 N 0 0 0 0 0 0 3.1871 -2.7155 0.3424 N 0 0 0 0 0 0 -1.0543 0.4788 -1.8965 C 0 0 0 0 0 0 -2.1606 0.2687 -0.8717 C 0 0 0 0 0 0 -2.8795 -0.9454 -0.8640 C 0 0 0 0 0 0 -3.8995 -1.1844 0.0745 C 0 0 0 0 0 0 -4.2042 -0.1751 1.0177 C 0 0 0 0 0 0 -3.4991 1.0433 1.0109 C 0 0 0 0 0 0 -2.4705 1.2803 0.0664 C 0 0 0 0 0 0 -1.7533 2.4558 0.0013 O 0 0 0 0 0 0 -1.9297 3.4145 1.0332 C 0 0 0 0 0 0 -4.5373 -2.4033 0.0055 O 0 0 0 0 0 0 -5.5733 -2.6706 0.9390 C 0 0 0 0 0 0 1.0971 -2.9720 -1.3384 H 0 0 0 0 0 0 -0.1783 -2.5340 -0.1997 H 0 0 0 0 0 0 -0.3735 -2.2535 -1.9242 H 0 0 0 0 0 0 5.9620 1.9163 0.8209 H 0 0 0 0 0 0 6.4653 0.3095 1.2325 H 0 0 0 0 0 0 3.8582 -3.1681 0.9427 H 0 0 0 0 0 0 2.2768 -3.1411 0.2733 H 0 0 0 0 0 0 -1.1860 -0.2080 -2.7323 H 0 0 0 0 0 0 -1.1654 1.4757 -2.3250 H 0 0 0 0 0 0 -2.6489 -1.7143 -1.5855 H 0 0 0 0 0 0 -4.9783 -0.3080 1.7572 H 0 0 0 0 0 0 -3.7724 1.7859 1.7439 H 0 0 0 0 0 0 -2.9390 3.8276 1.0244 H 0 0 0 0 0 0 -1.7197 2.9880 2.0150 H 0 0 0 0 0 0 -1.2347 4.2395 0.8776 H 0 0 0 0 0 0 -5.2012 -2.6500 1.9642 H 0 0 0 0 0 0 -6.3946 -1.9599 0.8373 H 0 0 0 0 0 0 -5.9754 -3.6668 0.7547 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 22 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 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03814993 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -65.4378 > 7.2228e-05 > 1 $$$$ ZINC03814870 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.9150 2.4475 -2.0578 C 0 0 0 0 0 0 2.1177 1.2087 -1.2268 C 0 0 0 0 0 0 1.2367 0.1436 -1.1619 C 0 0 0 0 0 0 1.7447 -1.1399 -0.0971 S 0 0 0 0 0 0 3.2086 -0.2769 0.3132 C 0 0 0 0 0 0 3.2804 0.9717 -0.3775 C 0 0 0 0 0 0 4.4587 1.7074 -0.0873 C 0 0 0 0 0 0 5.3766 1.2244 0.7677 N 0 0 0 0 0 0 5.1564 0.0435 1.3283 C 0 0 0 0 0 0 4.1316 -0.7781 1.1830 N 0 0 0 0 0 0 6.1248 -0.3866 2.1770 N 0 0 0 0 0 0 4.7419 2.8964 -0.6301 N 0 0 0 0 0 0 -0.0721 -0.0244 -1.8741 C 0 0 0 0 0 0 -1.2557 0.2218 -0.9494 C 0 0 0 0 0 0 -1.5211 1.5388 -0.5196 C 0 0 0 0 0 0 -2.6056 1.8192 0.3456 C 0 0 0 0 0 0 -3.4326 0.7584 0.7741 C 0 0 0 0 0 0 -3.1598 -0.5703 0.3675 C 0 0 0 0 0 0 -2.0797 -0.8359 -0.4994 C 0 0 0 0 0 0 -1.7274 -2.7519 -1.0526 Br 0 0 0 0 0 0 -3.9368 -1.6184 0.7934 O 0 0 0 0 0 0 -3.7484 -1.9514 2.1600 C 0 0 0 0 0 0 -4.4887 1.0420 1.6034 O 0 0 0 0 0 0 -5.7541 0.9431 0.9701 C 0 0 0 0 0 0 -2.9204 3.0849 0.7939 O 0 0 0 0 0 0 -2.0371 4.1516 0.4821 C 0 0 0 0 0 0 2.1220 3.3478 -1.4786 H 0 0 0 0 0 0 2.5757 2.4505 -2.9253 H 0 0 0 0 0 0 0.8969 2.5532 -2.4276 H 0 0 0 0 0 0 5.8972 -1.1588 2.7815 H 0 0 0 0 0 0 6.7986 0.2933 2.4879 H 0 0 0 0 0 0 5.6789 3.2498 -0.5141 H 0 0 0 0 0 0 4.2387 3.1919 -1.4503 H 0 0 0 0 0 0 -0.1168 -1.0185 -2.3152 H 0 0 0 0 0 0 -0.1476 0.6496 -2.7256 H 0 0 0 0 0 0 -0.8708 2.3259 -0.8658 H 0 0 0 0 0 0 -2.6938 -2.1188 2.3843 H 0 0 0 0 0 0 -4.1271 -1.1744 2.8242 H 0 0 0 0 0 0 -4.2868 -2.8716 2.3860 H 0 0 0 0 0 0 -5.7919 1.5545 0.0673 H 0 0 0 0 0 0 -5.9968 -0.0861 0.7051 H 0 0 0 0 0 0 -6.5278 1.3021 1.6485 H 0 0 0 0 0 0 -2.0002 4.3369 -0.5920 H 0 0 0 0 0 0 -2.3931 5.0636 0.9610 H 0 0 0 0 0 0 -1.0292 3.9574 0.8519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 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 25 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03814870 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -46.2088 > 9.06486e-05 > 1 $$$$ ZINC03814882 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 5.4102 2.4384 -0.6922 C 0 0 0 0 0 0 4.0589 2.5218 -1.0726 C 0 0 0 0 0 0 3.1867 1.4444 -0.8231 C 0 0 0 0 0 0 3.6536 0.2657 -0.1888 C 0 0 0 0 0 0 5.0212 0.1942 0.1922 C 0 0 0 0 0 0 5.8900 1.2765 -0.0607 C 0 0 0 0 0 0 5.5217 -0.9595 0.8272 C 0 0 0 0 0 0 4.6688 -2.0458 1.0870 C 0 0 0 0 0 0 3.3143 -1.9837 0.7132 C 0 0 0 0 0 0 2.7929 -0.8357 0.0745 C 0 0 0 0 0 0 1.4906 -0.7891 -0.2812 N 0 0 0 0 0 0 0.4675 -1.8003 -0.0661 C 0 0 0 0 0 0 -0.9235 -1.3071 -0.5023 C 0 0 1 0 0 0 -1.9522 -2.4490 -0.4466 C 0 0 0 0 0 0 -3.3247 -2.0104 -0.9775 C 0 0 0 0 0 0 -3.7903 -0.6996 -0.3741 C 0 0 0 0 0 0 -2.8892 0.1953 0.2377 C 0 0 0 0 0 0 -3.4623 1.3691 0.7499 C 0 0 0 0 0 0 -4.7706 1.6285 0.6584 N 0 0 0 0 0 0 -5.5041 0.7061 0.0598 C 0 0 0 0 0 0 -5.1049 -0.4350 -0.4669 N 0 0 0 0 0 0 -6.8322 0.9643 -0.0355 N 0 0 0 0 0 0 -2.7294 2.2990 1.3633 N 0 0 0 0 0 0 -1.3962 -0.1024 0.3432 C 0 0 0 0 0 0 6.0788 3.2651 -0.8839 H 0 0 0 0 0 0 3.6892 3.4142 -1.5569 H 0 0 0 0 0 0 2.1567 1.5431 -1.1265 H 0 0 0 0 0 0 6.9293 1.2207 0.2290 H 0 0 0 0 0 0 6.5608 -1.0165 1.1178 H 0 0 0 0 0 0 5.0530 -2.9301 1.5736 H 0 0 0 0 0 0 2.6850 -2.8347 0.9237 H 0 0 0 0 0 0 1.2019 0.0339 -0.7873 H 0 0 0 0 0 0 0.7407 -2.6919 -0.6331 H 0 0 0 0 0 0 0.4495 -2.0855 0.9871 H 0 0 0 0 0 0 -0.8625 -0.9900 -1.5453 H 0 0 0 0 0 0 -1.6022 -3.3127 -1.0122 H 0 0 0 0 0 0 -2.0607 -2.7774 0.5879 H 0 0 0 0 0 0 -3.2815 -1.8819 -2.0592 H 0 0 0 0 0 0 -4.0668 -2.7854 -0.7825 H 0 0 0 0 0 0 -7.1053 1.9210 0.1092 H 0 0 0 0 0 0 -7.3392 0.4140 -0.7067 H 0 0 0 0 0 0 -1.8197 2.0505 1.7134 H 0 0 0 0 0 0 -3.2355 3.0051 1.8734 H 0 0 0 0 0 0 -1.1797 -0.2885 1.3961 H 0 0 0 0 0 0 -0.8306 0.7874 0.0638 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03814882 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 13_S_12_24_14_35 > -131.628 > 7.08221e-05 > 1 $$$$ ZINC03814861 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 5.1054 2.4872 0.7384 C 0 0 0 0 0 0 3.8330 2.3009 1.3082 C 0 0 0 0 0 0 3.1195 1.1105 1.0699 C 0 0 0 0 0 0 3.6694 0.0890 0.2586 C 0 0 0 0 0 0 4.9530 0.2890 -0.3169 C 0 0 0 0 0 0 5.6636 1.4828 -0.0736 C 0 0 0 0 0 0 5.5250 -0.7035 -1.1377 C 0 0 0 0 0 0 4.8261 -1.8961 -1.3950 C 0 0 0 0 0 0 3.5557 -2.1019 -0.8275 C 0 0 0 0 0 0 2.9722 -1.1227 0.0039 C 0 0 0 0 0 0 1.5990 -1.4038 0.5885 C 0 0 0 0 0 0 0.5507 -0.6694 -0.0988 N 0 0 0 0 0 0 -0.7614 -0.6566 0.1760 C 0 0 0 0 0 0 -1.3087 -1.4277 1.2237 C 0 0 0 0 0 0 -2.6909 -1.3886 1.4787 C 0 0 0 0 0 0 -3.5475 -0.5850 0.7035 C 0 0 0 0 0 0 -2.9900 0.1903 -0.3419 C 0 0 0 0 0 0 -1.6052 0.1522 -0.6076 C 0 0 0 0 0 0 -3.8974 0.9730 -1.0778 C 0 0 0 0 0 0 -5.2085 0.9813 -0.8100 N 0 0 0 0 0 0 -5.6050 0.2159 0.1927 C 0 0 0 0 0 0 -4.8679 -0.5634 0.9594 N 0 0 0 0 0 0 -6.9349 0.2304 0.4682 N 0 0 0 0 0 0 -3.5215 1.7630 -2.0923 N 0 0 0 0 0 0 5.6526 3.4005 0.9221 H 0 0 0 0 0 0 3.4012 3.0722 1.9293 H 0 0 0 0 0 0 2.1424 1.0017 1.5160 H 0 0 0 0 0 0 6.6401 1.6341 -0.5099 H 0 0 0 0 0 0 6.5005 -0.5532 -1.5766 H 0 0 0 0 0 0 5.2648 -2.6534 -2.0283 H 0 0 0 0 0 0 3.0256 -3.0203 -1.0346 H 0 0 0 0 0 0 1.3887 -2.4723 0.5203 H 0 0 0 0 0 0 1.5993 -1.1587 1.6514 H 0 0 0 0 0 0 0.8845 -0.1028 -0.8665 H 0 0 0 0 0 0 -0.6826 -2.0561 1.8384 H 0 0 0 0 0 0 -3.1145 -1.9778 2.2762 H 0 0 0 0 0 0 -1.1954 0.7384 -1.4146 H 0 0 0 0 0 0 -7.5406 0.6210 -0.2340 H 0 0 0 0 0 0 -7.2856 -0.5052 1.0582 H 0 0 0 0 0 0 -2.5576 2.0240 -2.2116 H 0 0 0 0 0 0 -4.2129 2.3963 -2.4634 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 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 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03814861 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -142.46 > 9.22775e-05 > 1 $$$$ ZINC03815019 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -5.1953 -2.5877 -0.3728 C 0 0 0 0 0 0 -3.8252 -2.7450 -0.0975 C 0 0 0 0 0 0 -2.9993 -1.6136 0.0479 C 0 0 0 0 0 0 -3.5319 -0.3058 -0.0788 C 0 0 0 0 0 0 -4.9177 -0.1603 -0.3599 C 0 0 0 0 0 0 -5.7400 -1.2974 -0.5043 C 0 0 0 0 0 0 -5.4831 1.1226 -0.4978 C 0 0 0 0 0 0 -4.6771 2.2653 -0.3583 C 0 0 0 0 0 0 -3.3052 2.1309 -0.0790 C 0 0 0 0 0 0 -2.7187 0.8525 0.0650 C 0 0 0 0 0 0 -1.4009 0.7324 0.3393 N 0 0 0 0 0 0 -0.4456 1.7941 0.6108 C 0 0 0 0 0 0 0.9858 1.2984 0.6780 C 0 0 0 0 0 0 1.5287 0.4991 -0.3399 C 0 0 0 0 0 0 2.8712 0.0843 -0.2301 C 0 0 0 0 0 0 3.5052 -0.7222 -1.1887 C 0 0 0 0 0 0 4.7748 -1.1039 -1.0551 N 0 0 0 0 0 0 5.3890 -0.6782 0.0316 C 0 0 0 0 0 0 4.9129 0.0848 0.9920 N 0 0 0 0 0 0 3.6331 0.4747 0.8709 C 0 0 0 0 0 0 3.1117 1.2554 1.8373 N 0 0 0 0 0 0 1.8314 1.6552 1.7413 C 0 0 0 0 0 0 6.6848 -1.0729 0.1738 N 0 0 0 0 0 0 2.8984 -1.1680 -2.2974 N 0 0 0 0 0 0 -5.8286 -3.4561 -0.4841 H 0 0 0 0 0 0 -3.4058 -3.7358 0.0020 H 0 0 0 0 0 0 -1.9528 -1.7720 0.2548 H 0 0 0 0 0 0 -6.7933 -1.1854 -0.7170 H 0 0 0 0 0 0 -6.5361 1.2360 -0.7116 H 0 0 0 0 0 0 -5.1115 3.2484 -0.4644 H 0 0 0 0 0 0 -2.7163 3.0291 0.0247 H 0 0 0 0 0 0 -1.1044 -0.1955 0.6012 H 0 0 0 0 0 0 -0.7133 2.2846 1.5484 H 0 0 0 0 0 0 -0.5025 2.5498 -0.1743 H 0 0 0 0 0 0 0.9168 0.2138 -1.1824 H 0 0 0 0 0 0 1.4715 2.2794 2.5460 H 0 0 0 0 0 0 7.2369 -0.6026 0.8721 H 0 0 0 0 0 0 7.1419 -1.4679 -0.6310 H 0 0 0 0 0 0 3.4361 -1.7120 -2.9557 H 0 0 0 0 0 0 1.9718 -0.8917 -2.5753 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03815019 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -148.016 > 0.000106807 > 1 $$$$ ZINC03814965 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 5.1312 2.4826 0.7039 C 0 0 0 0 0 0 3.8501 2.3252 1.2629 C 0 0 0 0 0 0 3.1243 1.1386 1.0435 C 0 0 0 0 0 0 3.6705 0.0919 0.2623 C 0 0 0 0 0 0 4.9631 0.2626 -0.3022 C 0 0 0 0 0 0 5.6859 1.4528 -0.0781 C 0 0 0 0 0 0 5.5323 -0.7558 -1.0927 C 0 0 0 0 0 0 4.8217 -1.9455 -1.3304 C 0 0 0 0 0 0 3.5420 -2.1222 -0.7738 C 0 0 0 0 0 0 2.9610 -1.1167 0.0272 C 0 0 0 0 0 0 1.5773 -1.3667 0.6003 C 0 0 0 0 0 0 0.5496 -0.6345 -0.1213 N 0 0 0 0 0 0 -0.7691 -0.6054 0.1381 C 0 0 0 0 0 0 -1.6169 0.1790 -0.6571 C 0 0 0 0 0 0 -2.9915 0.1966 -0.3636 C 0 0 0 0 0 0 -3.9196 0.9482 -1.0986 C 0 0 0 0 0 0 -5.2195 0.9343 -0.8082 N 0 0 0 0 0 0 -5.5700 0.1810 0.2160 C 0 0 0 0 0 0 -4.7998 -0.5647 0.9790 N 0 0 0 0 0 0 -3.4878 -0.5635 0.6942 C 0 0 0 0 0 0 -2.6753 -1.3170 1.4571 N 0 0 0 0 0 0 -1.3605 -1.3355 1.1879 C 0 0 0 0 0 0 -6.8970 0.1737 0.5219 N 0 0 0 0 0 0 -3.5866 1.7255 -2.1381 N 0 0 0 0 0 0 5.6880 3.3928 0.8735 H 0 0 0 0 0 0 3.4214 3.1157 1.8616 H 0 0 0 0 0 0 2.1412 1.0521 1.4810 H 0 0 0 0 0 0 6.6694 1.5817 -0.5057 H 0 0 0 0 0 0 6.5149 -0.6280 -1.5229 H 0 0 0 0 0 0 5.2585 -2.7231 -1.9401 H 0 0 0 0 0 0 3.0033 -3.0390 -0.9657 H 0 0 0 0 0 0 1.3565 -2.4344 0.5554 H 0 0 0 0 0 0 1.5688 -1.0964 1.6573 H 0 0 0 0 0 0 0.9081 -0.0902 -0.8955 H 0 0 0 0 0 0 -1.2204 0.7545 -1.4791 H 0 0 0 0 0 0 -0.7679 -1.9604 1.8389 H 0 0 0 0 0 0 -7.2204 -0.5427 1.1512 H 0 0 0 0 0 0 -7.5327 0.5459 -0.1638 H 0 0 0 0 0 0 -2.6393 2.0112 -2.3188 H 0 0 0 0 0 0 -4.3137 2.3054 -2.5307 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03814965 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -166.358 > 0.000106713 > 1 $$$$ ZINC03814920 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 4.7180 2.7495 0.5999 C 0 0 0 0 0 0 3.3198 2.7464 0.4470 C 0 0 0 0 0 0 2.6355 1.5343 0.2329 C 0 0 0 0 0 0 3.3405 0.3064 0.1689 C 0 0 0 0 0 0 4.7533 0.3222 0.3217 C 0 0 0 0 0 0 5.4332 1.5395 0.5368 C 0 0 0 0 0 0 5.4867 -0.8792 0.2584 C 0 0 0 0 0 0 4.8226 -2.0994 0.0426 C 0 0 0 0 0 0 3.4242 -2.1241 -0.1082 C 0 0 0 0 0 0 2.6720 -0.9299 -0.0450 C 0 0 0 0 0 0 1.3323 -0.9691 -0.1840 N 0 0 0 0 0 0 0.4411 -2.0968 -0.3799 C 0 0 0 0 0 0 -1.0163 -1.6568 -0.4511 C 0 0 0 0 0 0 -2.0020 -2.5216 -0.9585 C 0 0 0 0 0 0 -3.3358 -2.0688 -1.0201 C 0 0 0 0 0 0 -3.6527 -0.7702 -0.5731 C 0 0 0 0 0 0 -2.5800 0.0265 -0.0748 C 0 0 0 0 0 0 -1.2950 -0.4055 -0.0138 N 0 0 0 0 0 0 -2.9606 1.3142 0.3656 C 0 0 0 0 0 0 -4.2276 1.7589 0.3333 N 0 0 0 0 0 0 -5.1206 0.9127 -0.1562 C 0 0 0 0 0 0 -4.9208 -0.3113 -0.6135 N 0 0 0 0 0 0 -6.4018 1.3498 -0.1951 N 0 0 0 0 0 0 -2.0471 2.1563 0.8673 N 0 0 0 0 0 0 5.2423 3.6799 0.7636 H 0 0 0 0 0 0 2.7693 3.6751 0.4918 H 0 0 0 0 0 0 1.5633 1.5659 0.1147 H 0 0 0 0 0 0 6.5071 1.5511 0.6533 H 0 0 0 0 0 0 6.5609 -0.8701 0.3737 H 0 0 0 0 0 0 5.3863 -3.0193 -0.0067 H 0 0 0 0 0 0 2.9404 -3.0748 -0.2711 H 0 0 0 0 0 0 0.7886 -0.1198 -0.0709 H 0 0 0 0 0 0 0.7065 -2.6133 -1.3031 H 0 0 0 0 0 0 0.5568 -2.8034 0.4427 H 0 0 0 0 0 0 -1.7406 -3.5121 -1.2997 H 0 0 0 0 0 0 -4.1201 -2.7034 -1.4042 H 0 0 0 0 0 0 -6.5466 2.3395 -0.0837 H 0 0 0 0 0 0 -7.0414 0.8283 -0.7706 H 0 0 0 0 0 0 -1.1796 1.7015 1.1139 H 0 0 0 0 0 0 -2.3805 2.8761 1.4860 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 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 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03814920 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -83.9204 > 9.94361e-05 > 1 $$$$ ZINC03814919 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -5.7971 2.2255 0.1290 C 0 0 0 0 0 0 -4.5427 2.5113 -0.4398 C 0 0 0 0 0 0 -3.6011 1.4812 -0.6287 C 0 0 0 0 0 0 -3.9022 0.1504 -0.2510 C 0 0 0 0 0 0 -5.1720 -0.1282 0.3229 C 0 0 0 0 0 0 -6.1110 0.9078 0.5096 C 0 0 0 0 0 0 -5.5031 -1.4426 0.7102 C 0 0 0 0 0 0 -4.5790 -2.4872 0.5283 C 0 0 0 0 0 0 -3.3195 -2.2201 -0.0384 C 0 0 0 0 0 0 -2.9731 -0.9089 -0.4252 C 0 0 0 0 0 0 -1.3737 -0.6287 -1.1305 S 0 0 0 0 0 0 -0.1960 -1.3810 0.0312 C 0 0 0 0 0 0 1.2275 -0.9827 -0.3218 C 0 0 0 0 0 0 1.7548 -1.2327 -1.6044 C 0 0 0 0 0 0 3.0812 -0.8452 -1.8824 C 0 0 0 0 0 0 3.8493 -0.2254 -0.8767 C 0 0 0 0 0 0 3.2239 -0.0275 0.3896 C 0 0 0 0 0 0 1.9447 -0.3952 0.6575 N 0 0 0 0 0 0 4.0434 0.5959 1.3573 C 0 0 0 0 0 0 5.3031 0.9923 1.1114 N 0 0 0 0 0 0 5.7532 0.7478 -0.1095 C 0 0 0 0 0 0 5.1202 0.1626 -1.1115 N 0 0 0 0 0 0 7.0228 1.1411 -0.3699 N 0 0 0 0 0 0 3.5731 0.8348 2.5886 N 0 0 0 0 0 0 -6.5185 3.0169 0.2731 H 0 0 0 0 0 0 -4.2999 3.5225 -0.7330 H 0 0 0 0 0 0 -2.6476 1.7332 -1.0681 H 0 0 0 0 0 0 -7.0769 0.6975 0.9455 H 0 0 0 0 0 0 -6.4689 -1.6559 1.1456 H 0 0 0 0 0 0 -4.8383 -3.4944 0.8206 H 0 0 0 0 0 0 -2.6233 -3.0320 -0.1838 H 0 0 0 0 0 0 -0.4401 -1.0573 1.0440 H 0 0 0 0 0 0 -0.2843 -2.4665 0.0042 H 0 0 0 0 0 0 1.1436 -1.6972 -2.3646 H 0 0 0 0 0 0 3.5144 -1.0108 -2.8571 H 0 0 0 0 0 0 7.6004 1.3653 0.4232 H 0 0 0 0 0 0 7.4558 0.7610 -1.1946 H 0 0 0 0 0 0 2.5708 0.7261 2.6642 H 0 0 0 0 0 0 4.0023 1.5754 3.1167 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03814919 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -69.7534 > 0.000152743 > 1 $$$$ ZINC03814866 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.6817 2.0504 2.8452 C 0 0 0 0 0 0 0.7230 0.7489 2.1840 N 0 0 0 0 0 0 1.9802 0.0136 2.3656 C 0 0 0 0 0 0 2.4892 -0.7667 1.1542 C 0 0 0 0 0 0 2.5718 -2.1727 1.2586 C 0 0 0 0 0 0 3.0211 -2.9508 0.1770 C 0 0 0 0 0 0 3.4013 -2.3283 -1.0242 C 0 0 0 0 0 0 3.3398 -0.9259 -1.1440 C 0 0 0 0 0 0 2.8874 -0.1326 -0.0551 C 0 0 0 0 0 0 2.8518 1.2735 -0.2106 C 0 0 0 0 0 0 3.2468 1.8764 -1.4201 C 0 0 0 0 0 0 3.6867 1.0813 -2.4933 C 0 0 0 0 0 0 3.7337 -0.3178 -2.3543 C 0 0 0 0 0 0 -0.3294 0.2862 1.4725 C 0 0 0 0 0 0 -0.6750 -1.0829 1.4911 C 0 0 0 0 0 0 -1.7758 -1.5540 0.7528 C 0 0 0 0 0 0 -2.5515 -0.6753 -0.0246 C 0 0 0 0 0 0 -2.2037 0.6962 -0.0485 C 0 0 0 0 0 0 -1.1076 1.1747 0.7004 C 0 0 0 0 0 0 -3.0102 1.5218 -0.8508 C 0 0 0 0 0 0 -4.0523 1.0435 -1.5410 N 0 0 0 0 0 0 -4.2822 -0.2537 -1.4256 C 0 0 0 0 0 0 -3.6010 -1.1402 -0.7267 N 0 0 0 0 0 0 -5.3426 -0.7387 -2.1223 N 0 0 0 0 0 0 -2.7943 2.8368 -0.9879 N 0 0 0 0 0 0 1.0463 2.8343 2.1810 H 0 0 0 0 0 0 -0.3365 2.3035 3.1450 H 0 0 0 0 0 0 1.2943 2.0572 3.7478 H 0 0 0 0 0 0 1.8568 -0.6656 3.2099 H 0 0 0 0 0 0 2.7744 0.7020 2.6588 H 0 0 0 0 0 0 2.2811 -2.6659 2.1745 H 0 0 0 0 0 0 3.0731 -4.0260 0.2676 H 0 0 0 0 0 0 3.7441 -2.9322 -1.8515 H 0 0 0 0 0 0 2.5181 1.9093 0.5932 H 0 0 0 0 0 0 3.2111 2.9510 -1.5233 H 0 0 0 0 0 0 3.9893 1.5430 -3.4219 H 0 0 0 0 0 0 4.0748 -0.9225 -3.1817 H 0 0 0 0 0 0 -0.1041 -1.7813 2.0822 H 0 0 0 0 0 0 -2.0368 -2.5995 0.7721 H 0 0 0 0 0 0 -0.8550 2.2217 0.6704 H 0 0 0 0 0 0 -5.7386 -0.1427 -2.8296 H 0 0 0 0 0 0 -5.4006 -1.7369 -2.2331 H 0 0 0 0 0 0 -1.8886 3.2179 -0.7731 H 0 0 0 0 0 0 -3.3219 3.3079 -1.7062 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 14 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03814866 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -131.649 > 0.000168416 > 1 $$$$ ZINC03814884 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.1502 2.1552 2.3277 C 0 0 0 0 0 0 1.7134 1.8340 0.9736 N 0 0 0 0 0 0 0.5313 2.5553 0.5049 C 0 0 0 0 0 0 -0.7624 1.7255 0.6412 C 0 0 1 0 0 0 -2.0003 2.5985 0.3690 C 0 0 0 0 0 0 -3.3099 1.8282 0.5914 C 0 0 0 0 0 0 -3.3216 0.4892 -0.1187 C 0 0 0 0 0 0 -2.1281 -0.1447 -0.5155 C 0 0 0 0 0 0 -2.2861 -1.3807 -1.1594 C 0 0 0 0 0 0 -3.4875 -1.9266 -1.3773 N 0 0 0 0 0 0 -4.5263 -1.2315 -0.9472 C 0 0 0 0 0 0 -4.5283 -0.0608 -0.3396 N 0 0 0 0 0 0 -5.7471 -1.7812 -1.1655 N 0 0 0 0 0 0 -1.2403 -2.0833 -1.5966 N 0 0 0 0 0 0 -0.7578 0.4802 -0.2750 C 0 0 0 0 0 0 2.4831 1.0824 0.1491 C 0 0 0 0 0 0 3.0240 1.6901 -1.0051 C 0 0 0 0 0 0 3.8401 0.9630 -1.8899 C 0 0 0 0 0 0 4.1255 -0.3888 -1.6324 C 0 0 0 0 0 0 3.5904 -1.0182 -0.4912 C 0 0 0 0 0 0 2.7650 -0.2899 0.4083 C 0 0 0 0 0 0 2.2238 -0.9684 1.5281 C 0 0 0 0 0 0 2.5073 -2.3284 1.7570 C 0 0 0 0 0 0 3.3366 -3.0338 0.8670 C 0 0 0 0 0 0 3.8756 -2.3797 -0.2559 C 0 0 0 0 0 0 1.3704 1.9145 3.0510 H 0 0 0 0 0 0 3.0482 1.5985 2.6003 H 0 0 0 0 0 0 2.3817 3.2174 2.4142 H 0 0 0 0 0 0 0.6578 2.8644 -0.5332 H 0 0 0 0 0 0 0.4332 3.4796 1.0763 H 0 0 0 0 0 0 -0.8382 1.3829 1.6747 H 0 0 0 0 0 0 -1.9663 2.9474 -0.6639 H 0 0 0 0 0 0 -1.9909 3.4881 0.9988 H 0 0 0 0 0 0 -4.1580 2.4263 0.2563 H 0 0 0 0 0 0 -3.4568 1.6420 1.6554 H 0 0 0 0 0 0 -5.7798 -2.5146 -1.8523 H 0 0 0 0 0 0 -6.5286 -1.1534 -1.0931 H 0 0 0 0 0 0 -1.4085 -3.0377 -1.8697 H 0 0 0 0 0 0 -0.3184 -1.8582 -1.2593 H 0 0 0 0 0 0 -0.3470 0.7418 -1.2511 H 0 0 0 0 0 0 -0.0976 -0.2765 0.1456 H 0 0 0 0 0 0 2.8290 2.7319 -1.2106 H 0 0 0 0 0 0 4.2505 1.4455 -2.7646 H 0 0 0 0 0 0 4.7534 -0.9403 -2.3173 H 0 0 0 0 0 0 1.5718 -0.4523 2.2160 H 0 0 0 0 0 0 2.0846 -2.8298 2.6157 H 0 0 0 0 0 0 3.5551 -4.0773 1.0424 H 0 0 0 0 0 0 4.5060 -2.9308 -0.9385 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 16 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 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 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 25 1 0 0 0 20 21 1 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 48 1 0 0 0 M END > ZINC03814884 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_3_15_5_31 > -125.034 > 9.64879e-05 > 1 $$$$ ZINC03814921 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.7479 -3.0190 -0.8138 C 0 0 0 0 0 0 1.7957 -2.0101 -0.3640 N 0 0 0 0 0 0 0.4413 -2.5118 -0.1175 C 0 0 0 0 0 0 -0.6660 -1.4696 -0.2255 C 0 0 0 0 0 0 -0.7387 -0.6081 -1.3369 C 0 0 0 0 0 0 -1.7580 0.3634 -1.3797 C 0 0 0 0 0 0 -2.6798 0.4471 -0.3173 C 0 0 0 0 0 0 -2.5214 -0.4788 0.7565 C 0 0 0 0 0 0 -1.5354 -1.4110 0.8027 N 0 0 0 0 0 0 -3.4752 -0.3459 1.7904 C 0 0 0 0 0 0 -4.4438 0.5849 1.7855 N 0 0 0 0 0 0 -4.4691 1.3796 0.7268 C 0 0 0 0 0 0 -3.6649 1.3698 -0.3217 N 0 0 0 0 0 0 -5.4425 2.3212 0.7081 N 0 0 0 0 0 0 -3.4364 -1.1593 2.8541 N 0 0 0 0 0 0 2.2226 -0.8115 0.1065 C 0 0 0 0 0 0 1.9942 -0.4971 1.4651 C 0 0 0 0 0 0 2.4335 0.7228 2.0088 C 0 0 0 0 0 0 3.1096 1.6502 1.1980 C 0 0 0 0 0 0 3.3375 1.3641 -0.1625 C 0 0 0 0 0 0 2.8928 0.1348 -0.7212 C 0 0 0 0 0 0 3.1111 -0.0975 -2.1017 C 0 0 0 0 0 0 3.7736 0.8548 -2.8999 C 0 0 0 0 0 0 4.2238 2.0594 -2.3310 C 0 0 0 0 0 0 4.0033 2.3142 -0.9652 C 0 0 0 0 0 0 2.7155 -3.8953 -0.1649 H 0 0 0 0 0 0 2.5190 -3.3387 -1.8310 H 0 0 0 0 0 0 3.7701 -2.6369 -0.8011 H 0 0 0 0 0 0 0.2117 -3.3056 -0.8291 H 0 0 0 0 0 0 0.4090 -2.9706 0.8717 H 0 0 0 0 0 0 0.0002 -0.6812 -2.1212 H 0 0 0 0 0 0 -1.8340 1.0502 -2.2087 H 0 0 0 0 0 0 -6.2031 2.1989 1.3556 H 0 0 0 0 0 0 -5.6246 2.7655 -0.1759 H 0 0 0 0 0 0 -2.5822 -1.6959 2.9211 H 0 0 0 0 0 0 -3.8563 -0.8366 3.7090 H 0 0 0 0 0 0 1.4820 -1.1981 2.1073 H 0 0 0 0 0 0 2.2519 0.9450 3.0499 H 0 0 0 0 0 0 3.4439 2.5853 1.6238 H 0 0 0 0 0 0 2.7636 -1.0073 -2.5653 H 0 0 0 0 0 0 3.9334 0.6607 -3.9506 H 0 0 0 0 0 0 4.7316 2.7911 -2.9427 H 0 0 0 0 0 0 4.3432 3.2464 -0.5379 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 16 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 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 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03814921 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -65.1585 > 0.000160838 > 1 $$$$ ZINC03815011 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.9315 1.8279 0.1559 C 0 0 0 0 0 0 1.6113 0.4620 0.2394 C 0 0 0 0 0 0 0.8312 -0.6998 0.4596 C 0 0 0 0 0 0 1.4884 -1.9370 0.4908 C 0 0 0 0 0 0 2.8045 -2.0858 0.3225 N 0 0 0 0 0 0 3.5667 -0.9989 0.1252 C 0 0 0 0 0 0 3.0241 0.2950 0.0901 C 0 0 0 0 0 0 3.9751 1.3308 -0.1018 C 0 0 0 0 0 0 5.2758 1.0910 -0.2579 N 0 0 0 0 0 0 5.6374 -0.1715 -0.2231 C 0 0 0 0 0 0 4.8807 -1.2234 -0.0312 N 0 0 0 0 0 0 6.9667 -0.4156 -0.3913 N 0 0 0 0 0 0 3.7027 2.6411 -0.1327 N 0 0 0 0 0 0 -0.6806 -0.6956 0.6665 C 0 0 0 0 0 0 -1.4614 -0.7470 -0.6584 C 0 0 0 0 0 0 -2.9586 -0.9229 -0.4352 C 0 0 0 0 0 0 -3.4764 -2.2365 -0.4616 C 0 0 0 0 0 0 -4.8464 -2.4751 -0.2555 C 0 0 0 0 0 0 -5.7175 -1.3986 -0.0176 C 0 0 0 0 0 0 -5.2202 -0.0809 0.0153 C 0 0 0 0 0 0 -3.8365 0.1698 -0.1934 C 0 0 0 0 0 0 -3.3783 1.5085 -0.1505 C 0 0 0 0 0 0 -4.2713 2.5698 0.0928 C 0 0 0 0 0 0 -5.6378 2.3095 0.2974 C 0 0 0 0 0 0 -6.1107 0.9856 0.2583 C 0 0 0 0 0 0 1.2175 2.4496 1.0043 H 0 0 0 0 0 0 1.2017 2.3323 -0.7721 H 0 0 0 0 0 0 -0.1521 1.7813 0.1516 H 0 0 0 0 0 0 0.9365 -2.8520 0.6501 H 0 0 0 0 0 0 7.5979 0.3655 -0.3309 H 0 0 0 0 0 0 7.3002 -1.3396 -0.1702 H 0 0 0 0 0 0 2.8373 3.0009 0.2297 H 0 0 0 0 0 0 4.4900 3.2720 -0.1443 H 0 0 0 0 0 0 -0.9919 0.1491 1.2804 H 0 0 0 0 0 0 -0.9449 -1.5729 1.2595 H 0 0 0 0 0 0 -1.1040 -1.5897 -1.2519 H 0 0 0 0 0 0 -1.2633 0.1295 -1.2741 H 0 0 0 0 0 0 -2.8200 -3.0759 -0.6406 H 0 0 0 0 0 0 -5.2296 -3.4849 -0.2794 H 0 0 0 0 0 0 -6.7688 -1.5899 0.1402 H 0 0 0 0 0 0 -2.3410 1.7501 -0.3040 H 0 0 0 0 0 0 -3.9068 3.5863 0.1211 H 0 0 0 0 0 0 -6.3233 3.1236 0.4834 H 0 0 0 0 0 0 -7.1618 0.7924 0.4161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03815011 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -139.442 > 0.000125383 > 1 $$$$ ZINC03814957 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.8819 -0.0023 1.9320 C 0 0 0 0 0 0 1.5959 -0.4340 0.6496 C 0 0 0 0 0 0 0.9275 -1.2793 -0.2706 C 0 0 0 0 0 0 1.6265 -1.6872 -1.4153 C 0 0 0 0 0 0 2.8802 -1.3156 -1.6950 N 0 0 0 0 0 0 3.5264 -0.4989 -0.8474 C 0 0 0 0 0 0 2.9303 -0.0253 0.3316 C 0 0 0 0 0 0 3.7500 0.8334 1.1084 C 0 0 0 0 0 0 4.9920 1.1554 0.7509 N 0 0 0 0 0 0 5.4197 0.6366 -0.3779 C 0 0 0 0 0 0 4.7790 -0.1633 -1.1939 N 0 0 0 0 0 0 6.6870 0.9736 -0.7457 N 0 0 0 0 0 0 3.3929 1.4186 2.2580 N 0 0 0 0 0 0 -0.4929 -1.7896 -0.0737 C 0 0 0 0 0 0 -1.4938 -0.7429 -0.1965 N 0 0 0 0 0 0 -2.8239 -0.8315 0.0216 C 0 0 0 0 0 0 -3.3981 -2.0562 0.4325 C 0 0 0 0 0 0 -4.7818 -2.1600 0.6622 C 0 0 0 0 0 0 -5.6115 -1.0397 0.4845 C 0 0 0 0 0 0 -5.0585 0.1900 0.0764 C 0 0 0 0 0 0 -3.6612 0.3042 -0.1580 C 0 0 0 0 0 0 -3.1417 1.5588 -0.5653 C 0 0 0 0 0 0 -3.9915 2.6688 -0.7365 C 0 0 0 0 0 0 -5.3725 2.5428 -0.5027 C 0 0 0 0 0 0 -5.9046 1.3055 -0.0968 C 0 0 0 0 0 0 1.4687 -0.2795 2.8080 H 0 0 0 0 0 0 0.7158 1.0748 1.9314 H 0 0 0 0 0 0 -0.0933 -0.4627 2.0732 H 0 0 0 0 0 0 1.1615 -2.3372 -2.1421 H 0 0 0 0 0 0 7.2763 1.3865 -0.0423 H 0 0 0 0 0 0 7.1101 0.4275 -1.4781 H 0 0 0 0 0 0 2.4292 1.4729 2.5385 H 0 0 0 0 0 0 4.0193 2.1134 2.6358 H 0 0 0 0 0 0 -0.5670 -2.2738 0.9011 H 0 0 0 0 0 0 -0.7089 -2.5636 -0.8123 H 0 0 0 0 0 0 -1.1660 0.1341 -0.5717 H 0 0 0 0 0 0 -2.7892 -2.9356 0.5757 H 0 0 0 0 0 0 -5.2068 -3.1025 0.9746 H 0 0 0 0 0 0 -6.6734 -1.1293 0.6629 H 0 0 0 0 0 0 -2.0879 1.6915 -0.7524 H 0 0 0 0 0 0 -3.5820 3.6188 -1.0484 H 0 0 0 0 0 0 -6.0241 3.3946 -0.6347 H 0 0 0 0 0 0 -6.9666 1.2173 0.0809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 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 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03814957 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -131.432 > 6.93122e-05 > 1 $$$$ ZINC03814966 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -6.9686 1.8112 -1.1726 C 0 0 0 0 0 0 -6.2766 0.6068 -0.8781 O 0 0 0 0 0 0 -4.9949 0.6875 -0.3685 C 0 0 0 0 0 0 -4.3256 1.9151 -0.1468 C 0 0 0 0 0 0 -3.0207 1.9357 0.3747 C 0 0 0 0 0 0 -2.3523 0.7378 0.6914 C 0 0 0 0 0 0 -3.0014 -0.5044 0.4679 C 0 0 0 0 0 0 -4.3230 -0.5212 -0.0595 C 0 0 0 0 0 0 -4.9699 -1.7592 -0.2785 C 0 0 0 0 0 0 -4.3208 -2.9719 0.0158 C 0 0 0 0 0 0 -3.0139 -2.9584 0.5320 C 0 0 0 0 0 0 -2.3590 -1.7334 0.7560 C 0 0 0 0 0 0 -0.9433 0.8299 1.2510 C 0 0 0 0 0 0 0.0604 0.4912 0.2556 N 0 0 0 0 0 0 1.3939 0.4495 0.4205 C 0 0 0 0 0 0 2.2152 0.0671 -0.6501 C 0 0 0 0 0 0 3.6066 0.0314 -0.4534 C 0 0 0 0 0 0 4.5107 -0.3381 -1.4598 C 0 0 0 0 0 0 5.8241 -0.3783 -1.2414 N 0 0 0 0 0 0 6.2142 -0.0389 -0.0281 C 0 0 0 0 0 0 5.4695 0.3239 0.9943 N 0 0 0 0 0 0 4.1434 0.3642 0.7891 C 0 0 0 0 0 0 3.3563 0.7307 1.8168 N 0 0 0 0 0 0 2.0269 0.7733 1.6367 C 0 0 0 0 0 0 7.5573 -0.0685 0.1944 N 0 0 0 0 0 0 4.1388 -0.6807 -2.7007 N 0 0 0 0 0 0 -7.0968 2.4263 -0.2809 H 0 0 0 0 0 0 -6.4544 2.3887 -1.9420 H 0 0 0 0 0 0 -7.9618 1.5707 -1.5514 H 0 0 0 0 0 0 -4.7912 2.8622 -0.3700 H 0 0 0 0 0 0 -2.5296 2.8851 0.5310 H 0 0 0 0 0 0 -5.9737 -1.7872 -0.6765 H 0 0 0 0 0 0 -4.8267 -3.9108 -0.1564 H 0 0 0 0 0 0 -2.5118 -3.8882 0.7567 H 0 0 0 0 0 0 -1.3533 -1.7592 1.1474 H 0 0 0 0 0 0 -0.8549 0.1772 2.1208 H 0 0 0 0 0 0 -0.7642 1.8445 1.6108 H 0 0 0 0 0 0 -0.3288 0.2288 -0.6410 H 0 0 0 0 0 0 1.7854 -0.1980 -1.6035 H 0 0 0 0 0 0 1.4566 1.0757 2.5020 H 0 0 0 0 0 0 7.8667 -0.0219 1.1515 H 0 0 0 0 0 0 8.1288 -0.5470 -0.4818 H 0 0 0 0 0 0 4.8734 -0.8280 -3.3774 H 0 0 0 0 0 0 3.2255 -0.4759 -3.0686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 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 M END > ZINC03814966 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -162.161 > 7.69177e-05 > 1 $$$$ ZINC03814967 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.5009 4.1899 -0.0756 C 0 0 0 0 0 0 2.8211 2.9818 -0.3844 O 0 0 0 0 0 0 3.4410 1.7797 -0.1067 C 0 0 0 0 0 0 4.7376 1.6969 0.4574 C 0 0 0 0 0 0 5.3260 0.4497 0.7228 C 0 0 0 0 0 0 4.6324 -0.7374 0.4299 C 0 0 0 0 0 0 5.2421 -1.9797 0.7029 C 0 0 0 0 0 0 4.5660 -3.1791 0.4161 C 0 0 0 0 0 0 3.2774 -3.1375 -0.1448 C 0 0 0 0 0 0 2.6660 -1.8991 -0.4188 C 0 0 0 0 0 0 3.3322 -0.6807 -0.1357 C 0 0 0 0 0 0 2.7359 0.5839 -0.4033 C 0 0 0 0 0 0 1.3402 0.6767 -1.0125 C 0 0 0 0 0 0 0.2895 0.2815 -0.0834 N 0 0 0 0 0 0 -1.0317 0.2223 -0.3231 C 0 0 0 0 0 0 -1.9069 -0.1708 0.6995 C 0 0 0 0 0 0 -3.2844 -0.2244 0.4247 C 0 0 0 0 0 0 -4.2387 -0.6057 1.3787 C 0 0 0 0 0 0 -5.5369 -0.6654 1.0862 N 0 0 0 0 0 0 -5.8620 -0.3322 -0.1478 C 0 0 0 0 0 0 -5.0659 0.0411 -1.1267 N 0 0 0 0 0 0 -3.7540 0.1008 -0.8467 C 0 0 0 0 0 0 -2.9154 0.4783 -1.8285 N 0 0 0 0 0 0 -1.5989 0.5401 -1.5730 C 0 0 0 0 0 0 -7.1897 -0.3819 -0.4465 N 0 0 0 0 0 0 -3.9329 -0.9415 2.6393 N 0 0 0 0 0 0 3.7120 4.2676 0.9917 H 0 0 0 0 0 0 4.4311 4.2794 -0.6382 H 0 0 0 0 0 0 2.8698 5.0358 -0.3479 H 0 0 0 0 0 0 5.3092 2.5794 0.6981 H 0 0 0 0 0 0 6.3161 0.4106 1.1526 H 0 0 0 0 0 0 6.2324 -2.0187 1.1328 H 0 0 0 0 0 0 5.0356 -4.1293 0.6255 H 0 0 0 0 0 0 2.7547 -4.0566 -0.3666 H 0 0 0 0 0 0 1.6748 -1.9078 -0.8464 H 0 0 0 0 0 0 1.1408 1.6893 -1.3639 H 0 0 0 0 0 0 1.3079 0.0458 -1.9017 H 0 0 0 0 0 0 0.6274 0.0785 0.8480 H 0 0 0 0 0 0 -1.5277 -0.4314 1.6753 H 0 0 0 0 0 0 -0.9842 0.8518 -2.4040 H 0 0 0 0 0 0 -7.4439 -0.3405 -1.4199 H 0 0 0 0 0 0 -7.7912 -0.8700 0.1959 H 0 0 0 0 0 0 -4.7060 -1.0863 3.2720 H 0 0 0 0 0 0 -3.0538 -0.6932 3.0601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 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 M END > ZINC03814967 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -159.183 > 0.00011464 > 1 $$$$ ZINC03815018 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.3727 0.9088 -1.1529 C 0 0 0 0 0 0 1.3484 -0.1389 -0.6148 C 0 0 0 0 0 0 0.8933 -1.4585 -0.3731 C 0 0 0 0 0 0 1.8231 -2.4012 0.0835 C 0 0 0 0 0 0 3.1114 -2.1273 0.3144 N 0 0 0 0 0 0 3.5617 -0.8789 0.1084 C 0 0 0 0 0 0 2.7244 0.1508 -0.3467 C 0 0 0 0 0 0 3.3582 1.4112 -0.4951 C 0 0 0 0 0 0 4.6511 1.5980 -0.2340 N 0 0 0 0 0 0 5.3160 0.5396 0.1706 C 0 0 0 0 0 0 4.8628 -0.6737 0.3678 N 0 0 0 0 0 0 6.6395 0.7308 0.4291 N 0 0 0 0 0 0 2.7586 2.5410 -0.8901 N 0 0 0 0 0 0 -0.5470 -1.9114 -0.5907 C 0 0 0 0 0 0 -1.5072 -1.3345 0.3472 N 0 0 0 0 0 0 -1.1872 -1.5009 1.7624 C 0 0 0 0 0 0 -2.7691 -1.0227 -0.0354 C 0 0 0 0 0 0 -3.5135 -1.9776 -0.7635 C 0 0 0 0 0 0 -4.8339 -1.7091 -1.1666 C 0 0 0 0 0 0 -5.4287 -0.4761 -0.8489 C 0 0 0 0 0 0 -4.7012 0.4953 -0.1334 C 0 0 0 0 0 0 -3.3657 0.2325 0.2766 C 0 0 0 0 0 0 -2.6594 1.2466 0.9693 C 0 0 0 0 0 0 -3.2693 2.4810 1.2640 C 0 0 0 0 0 0 -4.5960 2.7233 0.8654 C 0 0 0 0 0 0 -5.3094 1.7327 0.1660 C 0 0 0 0 0 0 0.2211 1.6997 -0.4185 H 0 0 0 0 0 0 0.7470 1.3396 -2.0814 H 0 0 0 0 0 0 -0.6132 0.5160 -1.3884 H 0 0 0 0 0 0 1.5229 -3.4200 0.2790 H 0 0 0 0 0 0 6.9669 1.6795 0.5005 H 0 0 0 0 0 0 7.1199 0.0045 0.9343 H 0 0 0 0 0 0 1.7661 2.6077 -1.0356 H 0 0 0 0 0 0 3.2966 3.3939 -0.9124 H 0 0 0 0 0 0 -0.6009 -2.9984 -0.5122 H 0 0 0 0 0 0 -0.8338 -1.6790 -1.6177 H 0 0 0 0 0 0 -0.8698 -2.5234 1.9696 H 0 0 0 0 0 0 -0.3794 -0.8292 2.0553 H 0 0 0 0 0 0 -2.0498 -1.2868 2.3954 H 0 0 0 0 0 0 -3.0806 -2.9370 -1.0036 H 0 0 0 0 0 0 -5.3921 -2.4532 -1.7154 H 0 0 0 0 0 0 -6.4442 -0.2784 -1.1610 H 0 0 0 0 0 0 -1.6374 1.0877 1.2768 H 0 0 0 0 0 0 -2.7171 3.2418 1.7965 H 0 0 0 0 0 0 -5.0653 3.6698 1.0920 H 0 0 0 0 0 0 -6.3259 1.9297 -0.1426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03815018 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -126.725 > 9.6225e-05 > 1 $$$$ ZINC03814958 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.4514 0.2429 1.8796 C 0 0 0 0 0 0 -2.1770 0.5065 0.5587 C 0 0 0 0 0 0 -1.4906 1.1566 -0.4970 C 0 0 0 0 0 0 -2.1991 1.4184 -1.6780 C 0 0 0 0 0 0 -3.4783 1.0801 -1.8704 N 0 0 0 0 0 0 -4.1430 0.4453 -0.8915 C 0 0 0 0 0 0 -3.5396 0.1296 0.3357 C 0 0 0 0 0 0 -4.3816 -0.5484 1.2545 C 0 0 0 0 0 0 -5.6487 -0.8507 0.9771 N 0 0 0 0 0 0 -6.0802 -0.4917 -0.2107 C 0 0 0 0 0 0 -5.4211 0.1320 -1.1557 N 0 0 0 0 0 0 -7.3737 -0.8090 -0.4954 N 0 0 0 0 0 0 -4.0234 -0.9661 2.4747 N 0 0 0 0 0 0 -0.0401 1.6096 -0.4114 C 0 0 0 0 0 0 0.8996 0.5009 -0.3827 N 0 0 0 0 0 0 2.2376 0.5443 -0.2042 C 0 0 0 0 0 0 2.8873 1.7815 -0.0126 C 0 0 0 0 0 0 4.2783 1.8429 0.1744 C 0 0 0 0 0 0 5.0605 0.6640 0.1756 C 0 0 0 0 0 0 4.4153 -0.5824 -0.0149 C 0 0 0 0 0 0 3.0064 -0.6501 -0.2050 C 0 0 0 0 0 0 2.3992 -1.9185 -0.3900 C 0 0 0 0 0 0 3.1707 -3.0954 -0.3890 C 0 0 0 0 0 0 4.5613 -3.0229 -0.2022 C 0 0 0 0 0 0 5.1786 -1.7730 -0.0161 C 0 0 0 0 0 0 6.4301 0.6663 0.3552 O 0 0 0 0 0 0 7.0915 1.9099 0.5352 C 0 0 0 0 0 0 -1.9993 0.6854 2.7117 H 0 0 0 0 0 0 -1.3404 -0.8285 2.0461 H 0 0 0 0 0 0 -0.4507 0.6661 1.9282 H 0 0 0 0 0 0 -1.7210 1.9181 -2.5079 H 0 0 0 0 0 0 -7.9639 -1.0727 0.2757 H 0 0 0 0 0 0 -7.7878 -0.3622 -1.2970 H 0 0 0 0 0 0 -3.0557 -1.0377 2.7370 H 0 0 0 0 0 0 -4.6750 -1.5582 2.9674 H 0 0 0 0 0 0 0.0866 2.2381 0.4713 H 0 0 0 0 0 0 0.1963 2.2419 -1.2690 H 0 0 0 0 0 0 0.5129 -0.4046 -0.6025 H 0 0 0 0 0 0 2.3314 2.7062 -0.0083 H 0 0 0 0 0 0 4.7208 2.8162 0.3151 H 0 0 0 0 0 0 1.3347 -2.0124 -0.5352 H 0 0 0 0 0 0 2.6947 -4.0548 -0.5323 H 0 0 0 0 0 0 5.1567 -3.9246 -0.2015 H 0 0 0 0 0 0 6.2489 -1.7357 0.1263 H 0 0 0 0 0 0 6.9614 2.5603 -0.3307 H 0 0 0 0 0 0 6.7401 2.4228 1.4315 H 0 0 0 0 0 0 8.1603 1.7335 0.6557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 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 26 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 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 M END > ZINC03814958 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -130.473 > 4.32596e-05 > 1 $$$$ ZINC03814986 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.8314 2.4758 0.9312 C 0 0 0 0 0 0 -1.8572 1.2905 -0.0351 C 0 0 0 0 0 0 -0.7298 1.0229 -0.8520 C 0 0 0 0 0 0 -0.7736 -0.1090 -1.6760 C 0 0 0 0 0 0 -1.8171 -0.9418 -1.7509 N 0 0 0 0 0 0 -2.9032 -0.6956 -1.0026 C 0 0 0 0 0 0 -2.9828 0.4116 -0.1433 C 0 0 0 0 0 0 -4.2139 0.5354 0.5511 C 0 0 0 0 0 0 -5.2052 -0.3440 0.4179 N 0 0 0 0 0 0 -4.9858 -1.3371 -0.4136 C 0 0 0 0 0 0 -3.9138 -1.5705 -1.1289 N 0 0 0 0 0 0 -6.0033 -2.2313 -0.5547 N 0 0 0 0 0 0 -4.5392 1.5285 1.3875 N 0 0 0 0 0 0 0.5254 1.8898 -0.9015 C 0 0 0 0 0 0 1.6207 1.3874 -0.0825 N 0 0 0 0 0 0 1.6145 1.5702 1.3701 C 0 0 0 0 0 0 2.7936 0.7394 1.9159 C 0 0 0 0 0 0 3.3168 0.0992 0.6645 C 0 0 0 0 0 0 2.5884 0.5243 -0.4414 C 0 0 0 0 0 0 2.9017 0.0523 -1.7291 C 0 0 0 0 0 0 3.9670 -0.8636 -1.8661 C 0 0 0 0 0 0 4.7018 -1.2939 -0.7358 C 0 0 0 0 0 0 4.3838 -0.8122 0.5620 C 0 0 0 0 0 0 5.0416 -1.1720 1.7185 O 0 0 0 0 0 0 6.1043 -2.1072 1.6142 C 0 0 0 0 0 0 -2.5171 3.2557 0.6002 H 0 0 0 0 0 0 -2.1060 2.1533 1.9356 H 0 0 0 0 0 0 -0.8543 2.9355 1.0471 H 0 0 0 0 0 0 0.0658 -0.3602 -2.3064 H 0 0 0 0 0 0 -6.7286 -2.2150 0.1425 H 0 0 0 0 0 0 -5.7818 -3.1035 -1.0064 H 0 0 0 0 0 0 -4.0528 2.4065 1.3380 H 0 0 0 0 0 0 -5.5067 1.5685 1.6710 H 0 0 0 0 0 0 0.3135 2.9275 -0.6502 H 0 0 0 0 0 0 0.8588 1.9374 -1.9386 H 0 0 0 0 0 0 0.6732 1.2084 1.7853 H 0 0 0 0 0 0 1.7199 2.6247 1.6271 H 0 0 0 0 0 0 2.4719 -0.0168 2.6322 H 0 0 0 0 0 0 3.5625 1.3639 2.3707 H 0 0 0 0 0 0 2.3520 0.3780 -2.5983 H 0 0 0 0 0 0 4.2242 -1.2394 -2.8453 H 0 0 0 0 0 0 5.5070 -1.9952 -0.8922 H 0 0 0 0 0 0 6.5157 -2.2965 2.6055 H 0 0 0 0 0 0 5.7579 -3.0607 1.2133 H 0 0 0 0 0 0 6.9121 -1.7238 0.9895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03814986 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -123.21 > 9.25927e-05 > 1 $$$$ ZINC03814969 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.1633 -2.6049 -0.0090 C 0 0 0 0 0 0 -1.9830 -1.1516 0.4323 C 0 0 0 0 0 0 -0.7480 -0.7321 0.9880 C 0 0 0 0 0 0 -0.6063 0.6214 1.3192 C 0 0 0 0 0 0 -1.5674 1.5371 1.1582 N 0 0 0 0 0 0 -2.7518 1.1582 0.6543 C 0 0 0 0 0 0 -3.0179 -0.1716 0.2919 C 0 0 0 0 0 0 -4.3303 -0.4013 -0.1964 C 0 0 0 0 0 0 -5.2290 0.5729 -0.3260 N 0 0 0 0 0 0 -4.8362 1.7713 0.0422 C 0 0 0 0 0 0 -3.6708 2.1279 0.5219 N 0 0 0 0 0 0 -5.7589 2.7651 -0.0835 N 0 0 0 0 0 0 -4.8287 -1.5892 -0.5595 N 0 0 0 0 0 0 0.4351 -1.6576 1.2588 C 0 0 0 0 0 0 1.4595 -1.6218 0.2233 N 0 0 0 0 0 0 1.2659 -2.3257 -1.0458 C 0 0 0 0 0 0 2.4338 -1.8990 -1.9589 C 0 0 0 0 0 0 3.1484 -0.9105 -1.0859 C 0 0 0 0 0 0 2.5270 -0.8081 0.1514 C 0 0 0 0 0 0 3.0297 0.0655 1.1323 C 0 0 0 0 0 0 4.1739 0.8367 0.8291 C 0 0 0 0 0 0 4.8107 0.7350 -0.4406 C 0 0 0 0 0 0 4.2873 -0.1531 -1.4062 C 0 0 0 0 0 0 5.9271 1.4547 -0.8051 O 0 0 0 0 0 0 6.4643 2.3786 0.1298 C 0 0 0 0 0 0 -2.8579 -3.1232 0.6520 H 0 0 0 0 0 0 -2.5356 -2.6482 -1.0325 H 0 0 0 0 0 0 -1.2440 -3.1829 -0.0260 H 0 0 0 0 0 0 0.3198 0.9898 1.7336 H 0 0 0 0 0 0 -6.5630 2.5752 -0.6577 H 0 0 0 0 0 0 -5.4196 3.7109 -0.0182 H 0 0 0 0 0 0 -4.4109 -2.4346 -0.2120 H 0 0 0 0 0 0 -5.8242 -1.6177 -0.7218 H 0 0 0 0 0 0 0.1172 -2.6831 1.4379 H 0 0 0 0 0 0 0.8852 -1.3571 2.2055 H 0 0 0 0 0 0 1.2570 -3.4051 -0.8908 H 0 0 0 0 0 0 0.3127 -2.0350 -1.4890 H 0 0 0 0 0 0 3.0883 -2.7358 -2.2035 H 0 0 0 0 0 0 2.0860 -1.4287 -2.8790 H 0 0 0 0 0 0 2.5634 0.1506 2.1009 H 0 0 0 0 0 0 4.5461 1.5016 1.5923 H 0 0 0 0 0 0 4.7560 -0.2441 -2.3746 H 0 0 0 0 0 0 7.3293 2.8740 -0.3110 H 0 0 0 0 0 0 5.7391 3.1511 0.3889 H 0 0 0 0 0 0 6.7999 1.8767 1.0382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03814969 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -128.008 > 8.38974e-05 > 1 $$$$ ZINC03814987 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.3497 0.5544 -1.7285 C 0 0 0 0 0 0 -2.1011 -0.0761 -0.5547 C 0 0 0 0 0 0 -1.3996 -0.8975 0.3615 C 0 0 0 0 0 0 -2.1234 -1.4834 1.4078 C 0 0 0 0 0 0 -3.4350 -1.3057 1.5975 N 0 0 0 0 0 0 -4.1184 -0.5180 0.7513 C 0 0 0 0 0 0 -3.5011 0.1235 -0.3335 C 0 0 0 0 0 0 -4.3665 0.9251 -1.1212 C 0 0 0 0 0 0 -5.6662 1.0488 -0.8576 N 0 0 0 0 0 0 -6.1074 0.3887 0.1891 C 0 0 0 0 0 0 -5.4295 -0.3812 1.0041 N 0 0 0 0 0 0 -7.4350 0.5232 0.4617 N 0 0 0 0 0 0 -4.0018 1.6428 -2.1904 N 0 0 0 0 0 0 0.0942 -1.1911 0.2648 C 0 0 0 0 0 0 0.9634 -0.0511 0.5366 N 0 0 0 0 0 0 0.5737 0.9990 1.4827 C 0 0 0 0 0 0 1.8327 1.8597 1.7124 C 0 0 0 0 0 0 2.8526 1.1178 0.8993 C 0 0 0 0 0 0 2.2760 0.0311 0.2599 C 0 0 0 0 0 0 3.0503 -0.8221 -0.5454 C 0 0 0 0 0 0 4.4370 -0.5499 -0.7035 C 0 0 0 0 0 0 5.0204 0.5688 -0.0487 C 0 0 0 0 0 0 4.2178 1.4130 0.7650 C 0 0 0 0 0 0 6.3705 0.7708 -0.2479 O 0 0 0 0 0 0 6.9922 1.8743 0.3925 C 0 0 0 0 0 0 5.2789 -1.3254 -1.4753 O 0 0 0 0 0 0 4.7392 -2.4568 -2.1409 C 0 0 0 0 0 0 -1.3385 1.6399 -1.6326 H 0 0 0 0 0 0 -0.3102 0.2446 -1.8061 H 0 0 0 0 0 0 -1.8140 0.2765 -2.6749 H 0 0 0 0 0 0 -1.6315 -2.1198 2.1288 H 0 0 0 0 0 0 -8.0169 0.9078 -0.2635 H 0 0 0 0 0 0 -7.8357 -0.1324 1.1124 H 0 0 0 0 0 0 -4.6857 2.2811 -2.5684 H 0 0 0 0 0 0 -3.0352 1.8590 -2.3623 H 0 0 0 0 0 0 0.3543 -1.9862 0.9654 H 0 0 0 0 0 0 0.3035 -1.5941 -0.7265 H 0 0 0 0 0 0 -0.2441 1.5984 1.0810 H 0 0 0 0 0 0 0.2344 0.5496 2.4170 H 0 0 0 0 0 0 1.7065 2.8742 1.3336 H 0 0 0 0 0 0 2.1183 1.8979 2.7639 H 0 0 0 0 0 0 2.5791 -1.6616 -1.0284 H 0 0 0 0 0 0 4.6200 2.2688 1.2832 H 0 0 0 0 0 0 8.0507 1.8892 0.1333 H 0 0 0 0 0 0 6.5599 2.8208 0.0653 H 0 0 0 0 0 0 6.9203 1.7978 1.4782 H 0 0 0 0 0 0 4.3301 -3.1786 -1.4328 H 0 0 0 0 0 0 3.9660 -2.1686 -2.8542 H 0 0 0 0 0 0 5.5315 -2.9560 -2.6985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 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 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03814987 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -120.981 > 3.56564e-05 > 1 $$$$ ZINC03814848 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -5.3590 -2.5281 -0.2811 C 0 0 0 0 0 0 -4.5670 -2.6162 -1.4411 C 0 0 0 0 0 0 -3.3908 -1.8498 -1.5555 C 0 0 0 0 0 0 -2.9897 -0.9902 -0.5050 C 0 0 0 0 0 0 -3.8061 -0.8908 0.6481 C 0 0 0 0 0 0 -4.9810 -1.6620 0.7618 C 0 0 0 0 0 0 -3.4115 0.0728 1.7562 C 0 0 0 0 0 0 -2.5209 1.1870 1.2309 C 0 0 0 0 0 0 -2.4510 2.4215 1.9087 C 0 0 0 0 0 0 -1.6435 3.4578 1.4040 C 0 0 0 0 0 0 -0.9127 3.2624 0.2172 C 0 0 0 0 0 0 -0.9806 2.0301 -0.4607 C 0 0 0 0 0 0 -1.7733 0.9737 0.0473 C 0 0 0 0 0 0 -1.8569 -0.2423 -0.5573 N 0 0 0 0 0 0 -0.6989 -0.7676 -1.2985 C 0 0 0 0 0 0 0.6436 -0.6452 -0.5887 C 0 0 0 0 0 0 0.8191 -1.1274 0.7237 C 0 0 0 0 0 0 1.9841 -1.0235 1.3870 N 0 0 0 0 0 0 3.0047 -0.4145 0.7399 C 0 0 0 0 0 0 2.8076 0.0713 -0.5971 C 0 0 0 0 0 0 1.6364 -0.0471 -1.2683 N 0 0 0 0 0 0 3.9436 0.6868 -1.1589 C 0 0 0 0 0 0 5.1197 0.8183 -0.5471 N 0 0 0 0 0 0 5.1556 0.3192 0.6866 C 0 0 0 0 0 0 4.1863 -0.2835 1.3652 N 0 0 0 0 0 0 6.3131 0.4352 1.3230 N 0 0 0 0 0 0 3.8901 1.1884 -2.4016 N 0 0 0 0 0 0 -6.2619 -3.1160 -0.1961 H 0 0 0 0 0 0 -4.8640 -3.2695 -2.2484 H 0 0 0 0 0 0 -2.8147 -1.9239 -2.4653 H 0 0 0 0 0 0 -5.5986 -1.5853 1.6447 H 0 0 0 0 0 0 -4.3071 0.5010 2.2065 H 0 0 0 0 0 0 -2.8760 -0.4749 2.5315 H 0 0 0 0 0 0 -3.0188 2.5782 2.8140 H 0 0 0 0 0 0 -1.5894 4.4043 1.9227 H 0 0 0 0 0 0 -0.2973 4.0581 -0.1764 H 0 0 0 0 0 0 -0.4131 1.9095 -1.3713 H 0 0 0 0 0 0 -0.8199 -1.8314 -1.5029 H 0 0 0 0 0 0 -0.6474 -0.2741 -2.2700 H 0 0 0 0 0 0 0.0014 -1.5929 1.2545 H 0 0 0 0 0 0 6.4097 0.1003 2.2677 H 0 0 0 0 0 0 7.0931 0.9007 0.8891 H 0 0 0 0 0 0 3.0646 1.0045 -2.9530 H 0 0 0 0 0 0 4.7319 1.4800 -2.8704 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03814848 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -51.1685 > 0.000116102 > 1 $$$$ ZINC03814849 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 -0.7303 3.1693 0.0848 C 0 0 0 0 0 0 -1.3219 3.3443 1.3494 C 0 0 0 0 0 0 -2.0827 2.3044 1.9154 C 0 0 0 0 0 0 -2.2480 1.0897 1.2224 C 0 0 0 0 0 0 -1.6337 0.8907 -0.0407 C 0 0 0 0 0 0 -0.8880 1.9526 -0.6065 C 0 0 0 0 0 0 -1.7524 -0.3089 -0.6705 N 0 0 0 0 0 0 -2.8968 -1.0390 -0.6647 C 0 0 0 0 0 0 -3.3191 -1.7585 -1.8085 C 0 0 0 0 0 0 -4.4852 -2.5478 -1.7707 C 0 0 0 0 0 0 -5.2461 -2.6273 -0.5895 C 0 0 0 0 0 0 -4.8470 -1.9038 0.5496 C 0 0 0 0 0 0 -3.6876 -1.1056 0.5113 C 0 0 0 0 0 0 -3.2505 -0.1734 1.9492 S 0 0 0 0 0 0 -0.5926 -0.8621 -1.3870 C 0 0 0 0 0 0 0.7464 -0.7304 -0.6724 C 0 0 0 0 0 0 0.9292 -1.2307 0.6325 C 0 0 0 0 0 0 2.0913 -1.1129 1.2986 N 0 0 0 0 0 0 3.1001 -0.4718 0.6644 C 0 0 0 0 0 0 2.8941 0.0333 -0.6641 C 0 0 0 0 0 0 1.7266 -0.0986 -1.3392 N 0 0 0 0 0 0 4.0172 0.6833 -1.2129 C 0 0 0 0 0 0 5.1895 0.8288 -0.5974 N 0 0 0 0 0 0 5.2350 0.3088 0.6273 C 0 0 0 0 0 0 4.2779 -0.3264 1.2935 N 0 0 0 0 0 0 6.3889 0.4381 1.2675 N 0 0 0 0 0 0 3.9544 1.2061 -2.4465 N 0 0 0 0 0 0 -0.1487 3.9664 -0.3555 H 0 0 0 0 0 0 -1.1984 4.2760 1.8826 H 0 0 0 0 0 0 -2.5491 2.4393 2.8800 H 0 0 0 0 0 0 -0.4171 1.8416 -1.5718 H 0 0 0 0 0 0 -2.7578 -1.7094 -2.7294 H 0 0 0 0 0 0 -4.7958 -3.0933 -2.6502 H 0 0 0 0 0 0 -6.1401 -3.2337 -0.5586 H 0 0 0 0 0 0 -5.4364 -1.9498 1.4535 H 0 0 0 0 0 0 -0.5281 -0.3945 -2.3705 H 0 0 0 0 0 0 -0.7288 -1.9294 -1.5667 H 0 0 0 0 0 0 0.1206 -1.7196 1.1569 H 0 0 0 0 0 0 6.4906 0.0901 2.2071 H 0 0 0 0 0 0 7.1589 0.9296 0.8445 H 0 0 0 0 0 0 3.1426 0.9917 -3.0069 H 0 0 0 0 0 0 4.7981 1.4977 -2.9121 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03814849 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -30.1322 > 0.000161723 > 1 $$$$ ZINC03814873 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 4.2686 4.0336 -1.3720 C 0 0 0 0 0 0 3.7288 3.2970 -2.4405 C 0 0 0 0 0 0 2.8519 2.2281 -2.1808 C 0 0 0 0 0 0 2.5070 1.8837 -0.8534 C 0 0 0 0 0 0 3.0549 2.6234 0.2267 C 0 0 0 0 0 0 3.9342 3.6935 -0.0481 C 0 0 0 0 0 0 2.7979 2.2985 1.6418 C 0 0 0 0 0 0 2.4627 1.1016 2.1603 C 0 0 0 0 0 0 2.2702 -0.1686 1.4369 C 0 0 0 0 0 0 2.5067 -1.3663 2.1462 C 0 0 0 0 0 0 2.3836 -2.6178 1.5148 C 0 0 0 0 0 0 2.0279 -2.6831 0.1566 C 0 0 0 0 0 0 1.7930 -1.4975 -0.5626 C 0 0 0 0 0 0 1.9086 -0.2361 0.0660 C 0 0 0 0 0 0 1.6238 0.8891 -0.6280 N 0 0 0 0 0 0 0.3467 0.9638 -1.3508 C 0 0 0 0 0 0 -0.8577 0.4041 -0.6043 C 0 0 0 0 0 0 -1.1530 0.8367 0.7023 C 0 0 0 0 0 0 -2.2537 0.2699 1.3743 C 0 0 0 0 0 0 -3.0308 -0.7100 0.7250 C 0 0 0 0 0 0 -2.6496 -1.0703 -0.6018 C 0 0 0 0 0 0 -1.5865 -0.5285 -1.2493 N 0 0 0 0 0 0 -3.4661 -2.0567 -1.1987 C 0 0 0 0 0 0 -4.5063 -2.6315 -0.5724 N 0 0 0 0 0 0 -4.7427 -2.2019 0.6574 C 0 0 0 0 0 0 -4.0866 -1.2814 1.3420 N 0 0 0 0 0 0 -5.7906 -2.7715 1.2994 N 0 0 0 0 0 0 -3.2136 -2.4792 -2.4447 N 0 0 0 0 0 0 4.9455 4.8534 -1.5660 H 0 0 0 0 0 0 3.9871 3.5491 -3.4586 H 0 0 0 0 0 0 2.4482 1.6692 -3.0118 H 0 0 0 0 0 0 4.3686 4.2565 0.7648 H 0 0 0 0 0 0 2.8776 3.1285 2.3276 H 0 0 0 0 0 0 2.2959 1.0543 3.2260 H 0 0 0 0 0 0 2.7928 -1.3291 3.1869 H 0 0 0 0 0 0 2.5661 -3.5258 2.0713 H 0 0 0 0 0 0 1.9310 -3.6403 -0.3343 H 0 0 0 0 0 0 1.5119 -1.5641 -1.6029 H 0 0 0 0 0 0 0.1177 2.0037 -1.5886 H 0 0 0 0 0 0 0.4467 0.4482 -2.3068 H 0 0 0 0 0 0 -0.5166 1.5698 1.1769 H 0 0 0 0 0 0 -2.5012 0.5675 2.3815 H 0 0 0 0 0 0 -6.4450 -3.2827 0.7309 H 0 0 0 0 0 0 -6.1285 -2.2980 2.1202 H 0 0 0 0 0 0 -2.3125 -2.1830 -2.7943 H 0 0 0 0 0 0 -3.5405 -3.3936 -2.7059 H 0 0 0 0 0 0 1 6 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 31 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 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 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03814873 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > -69.9624 > 0.00019449 > 1 $$$$ ZINC03814872 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 -0.9449 -3.7515 -0.8075 C 0 0 0 0 0 0 -1.0290 -3.5898 0.5860 C 0 0 0 0 0 0 -1.3490 -2.3311 1.1261 C 0 0 0 0 0 0 -1.5880 -1.2220 0.2822 C 0 0 0 0 0 0 -1.5086 -1.3856 -1.1259 C 0 0 0 0 0 0 -1.1878 -2.6547 -1.6548 C 0 0 0 0 0 0 -1.7931 -0.3011 -2.0834 C 0 0 0 0 0 0 -2.5761 0.7774 -1.8904 C 0 0 0 0 0 0 -3.3367 1.1279 -0.6766 C 0 0 0 0 0 0 -4.5104 1.8954 -0.8411 C 0 0 0 0 0 0 -5.3192 2.2267 0.2618 C 0 0 0 0 0 0 -4.9635 1.7839 1.5475 C 0 0 0 0 0 0 -3.7972 1.0179 1.7255 C 0 0 0 0 0 0 -2.9763 0.6858 0.6232 C 0 0 0 0 0 0 -1.8338 -0.0063 0.8234 N 0 0 0 0 0 0 -0.9129 0.5116 1.8432 C 0 0 0 0 0 0 0.5657 0.4023 1.4972 C 0 0 0 0 0 0 1.0384 0.7272 0.2171 C 0 0 0 0 0 0 2.4169 0.6047 -0.0465 C 0 0 0 0 0 0 2.9835 0.8862 -1.2988 C 0 0 0 0 0 0 4.2904 0.7525 -1.5230 N 0 0 0 0 0 0 5.0075 0.3459 -0.4932 C 0 0 0 0 0 0 4.5976 0.0466 0.7210 N 0 0 0 0 0 0 3.2812 0.1748 0.9589 C 0 0 0 0 0 0 2.8253 -0.1217 2.1922 N 0 0 0 0 0 0 1.5097 -0.0112 2.4493 C 0 0 0 0 0 0 6.3449 0.2168 -0.7166 N 0 0 0 0 0 0 2.2706 1.3033 -2.3544 N 0 0 0 0 0 0 -0.6997 -4.7165 -1.2274 H 0 0 0 0 0 0 -0.8458 -4.4285 1.2416 H 0 0 0 0 0 0 -1.4065 -2.2220 2.1980 H 0 0 0 0 0 0 -1.1329 -2.7953 -2.7242 H 0 0 0 0 0 0 -1.2985 -0.3897 -3.0392 H 0 0 0 0 0 0 -2.6579 1.4812 -2.7051 H 0 0 0 0 0 0 -4.8041 2.2268 -1.8262 H 0 0 0 0 0 0 -6.2161 2.8123 0.1190 H 0 0 0 0 0 0 -5.5839 2.0296 2.3970 H 0 0 0 0 0 0 -3.5373 0.6820 2.7181 H 0 0 0 0 0 0 -1.1179 1.5687 2.0228 H 0 0 0 0 0 0 -1.1035 0.0025 2.7889 H 0 0 0 0 0 0 0.3426 1.0473 -0.5437 H 0 0 0 0 0 0 1.2031 -0.2679 3.4524 H 0 0 0 0 0 0 6.8756 -0.2930 -0.0296 H 0 0 0 0 0 0 6.6530 0.2117 -1.6745 H 0 0 0 0 0 0 1.3122 1.5988 -2.2738 H 0 0 0 0 0 0 2.7720 1.5836 -3.1836 H 0 0 0 0 0 0 1 6 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 31 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 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 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03814872 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > -142.413 > 0.000122887 > 1 $$$$ ZINC03814968 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.8269 -0.2015 1.8287 C 0 0 0 0 0 0 2.4701 -0.3995 0.4549 C 0 0 0 0 0 0 1.6462 -0.6375 -0.6731 C 0 0 0 0 0 0 2.2712 -0.8551 -1.9087 C 0 0 0 0 0 0 3.5967 -0.8437 -2.0864 N 0 0 0 0 0 0 4.3961 -0.6028 -1.0348 C 0 0 0 0 0 0 3.8864 -0.3644 0.2507 C 0 0 0 0 0 0 4.8685 -0.1089 1.2418 C 0 0 0 0 0 0 6.1737 -0.1107 0.9750 N 0 0 0 0 0 0 6.5065 -0.3666 -0.2700 C 0 0 0 0 0 0 5.7147 -0.5998 -1.2872 N 0 0 0 0 0 0 7.8416 -0.3761 -0.5396 N 0 0 0 0 0 0 4.6207 0.1726 2.5268 N 0 0 0 0 0 0 0.1260 -0.6940 -0.6153 C 0 0 0 0 0 0 -0.4848 0.5929 -0.3305 N 0 0 0 0 0 0 -1.7864 0.8769 -0.1421 C 0 0 0 0 0 0 -2.7765 -0.1292 -0.1419 C 0 0 0 0 0 0 -4.1377 0.1884 0.0560 C 0 0 0 0 0 0 -4.4874 1.5412 0.2535 C 0 0 0 0 0 0 -3.5069 2.5515 0.2556 C 0 0 0 0 0 0 -2.1429 2.2287 0.0572 C 0 0 0 0 0 0 -1.1220 3.1601 0.0465 O 0 0 0 0 0 0 -1.4602 4.5284 0.2151 C 0 0 0 0 0 0 -5.1678 -0.8674 0.0565 C 0 0 0 0 0 0 -4.9439 -2.0971 0.7167 C 0 0 0 0 0 0 -5.9256 -3.1072 0.7191 C 0 0 0 0 0 0 -7.1498 -2.9004 0.0573 C 0 0 0 0 0 0 -7.3878 -1.6821 -0.6049 C 0 0 0 0 0 0 -6.4029 -0.6749 -0.6032 C 0 0 0 0 0 0 1.9926 0.8159 2.1830 H 0 0 0 0 0 0 0.7511 -0.3603 1.8403 H 0 0 0 0 0 0 2.2363 -0.9100 2.5489 H 0 0 0 0 0 0 1.6852 -1.0458 -2.7959 H 0 0 0 0 0 0 8.4605 0.0059 0.1556 H 0 0 0 0 0 0 8.1173 -0.3620 -1.5077 H 0 0 0 0 0 0 5.3992 0.4449 3.1075 H 0 0 0 0 0 0 3.6989 0.4151 2.8465 H 0 0 0 0 0 0 -0.2628 -1.0567 -1.5685 H 0 0 0 0 0 0 -0.1766 -1.4285 0.1322 H 0 0 0 0 0 0 0.1084 1.4135 -0.3626 H 0 0 0 0 0 0 -2.5013 -1.1596 -0.3048 H 0 0 0 0 0 0 -5.5209 1.8109 0.4163 H 0 0 0 0 0 0 -3.8293 3.5683 0.4147 H 0 0 0 0 0 0 -1.9248 4.7076 1.1856 H 0 0 0 0 0 0 -0.5533 5.1312 0.1684 H 0 0 0 0 0 0 -2.1268 4.8751 -0.5757 H 0 0 0 0 0 0 -4.0127 -2.2681 1.2370 H 0 0 0 0 0 0 -5.7390 -4.0403 1.2308 H 0 0 0 0 0 0 -7.9040 -3.6743 0.0572 H 0 0 0 0 0 0 -8.3252 -1.5197 -1.1170 H 0 0 0 0 0 0 -6.5974 0.2510 -1.1244 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 24 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 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 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 51 1 0 0 0 M END > ZINC03814968 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -133.867 > 9.01424e-05 > 1 $$$$ ZINC03814970 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.2027 0.0567 -1.8708 C 0 0 0 0 0 0 -2.9269 -0.2997 -0.5713 C 0 0 0 0 0 0 -2.2158 -0.9502 0.4677 C 0 0 0 0 0 0 -2.9219 -1.2998 1.6272 C 0 0 0 0 0 0 -4.2224 -1.0498 1.8126 N 0 0 0 0 0 0 -4.9111 -0.4152 0.8504 C 0 0 0 0 0 0 -4.3119 -0.0121 -0.3529 C 0 0 0 0 0 0 -5.1801 0.6560 -1.2543 C 0 0 0 0 0 0 -6.4672 0.8683 -0.9856 N 0 0 0 0 0 0 -6.8926 0.4312 0.1781 C 0 0 0 0 0 0 -6.2098 -0.1919 1.1064 N 0 0 0 0 0 0 -8.2071 0.6561 0.4543 N 0 0 0 0 0 0 -4.8297 1.1519 -2.4470 N 0 0 0 0 0 0 -0.7395 -1.3118 0.3869 C 0 0 0 0 0 0 0.1351 -0.1517 0.3975 N 0 0 0 0 0 0 1.4737 -0.1066 0.2688 C 0 0 0 0 0 0 2.2419 -1.2700 0.0483 C 0 0 0 0 0 0 3.6511 -1.1967 -0.0854 C 0 0 0 0 0 0 4.2736 0.0728 0.0096 C 0 0 0 0 0 0 3.5026 1.2329 0.2299 C 0 0 0 0 0 0 2.0969 1.1557 0.3625 C 0 0 0 0 0 0 1.2800 2.2493 0.5802 O 0 0 0 0 0 0 1.8883 3.5237 0.7303 C 0 0 0 0 0 0 5.6761 0.2150 -0.1135 N 0 0 0 0 0 0 6.6348 -0.5061 0.5789 C 0 0 0 0 0 0 7.8683 -0.0602 0.1948 C 0 0 0 0 0 0 7.6715 0.9711 -0.7647 C 0 0 0 0 0 0 6.3241 1.1224 -0.9365 C 0 0 0 0 0 0 4.4488 -2.3014 -0.3129 O 0 0 0 0 0 0 3.8337 -3.5737 -0.4485 C 0 0 0 0 0 0 -2.7233 -0.3691 -2.7288 H 0 0 0 0 0 0 -2.1367 1.1385 -1.9854 H 0 0 0 0 0 0 -1.1849 -0.3221 -1.9282 H 0 0 0 0 0 0 -2.4249 -1.8022 2.4441 H 0 0 0 0 0 0 -8.8015 0.9161 -0.3149 H 0 0 0 0 0 0 -8.6040 0.1497 1.2287 H 0 0 0 0 0 0 -3.8635 1.3310 -2.6590 H 0 0 0 0 0 0 -5.5088 1.7394 -2.9069 H 0 0 0 0 0 0 -0.5658 -1.9076 -0.5103 H 0 0 0 0 0 0 -0.4743 -1.9519 1.2303 H 0 0 0 0 0 0 -0.2839 0.7477 0.6050 H 0 0 0 0 0 0 1.7354 -2.2183 -0.0179 H 0 0 0 0 0 0 4.0199 2.1762 0.3021 H 0 0 0 0 0 0 1.1169 4.2706 0.9173 H 0 0 0 0 0 0 2.5751 3.5410 1.5778 H 0 0 0 0 0 0 2.4212 3.8203 -0.1741 H 0 0 0 0 0 0 6.3458 -1.2756 1.2808 H 0 0 0 0 0 0 8.8116 -0.4373 0.5631 H 0 0 0 0 0 0 8.4355 1.5389 -1.2763 H 0 0 0 0 0 0 5.7652 1.7906 -1.5758 H 0 0 0 0 0 0 4.6013 -4.3240 -0.6380 H 0 0 0 0 0 0 3.3095 -3.8629 0.4633 H 0 0 0 0 0 0 3.1394 -3.5942 -1.2897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 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 18 29 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 2 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 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03814970 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -128.563 > 8.72725e-05 > 1 $$$$ ZINC03814990 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.7625 0.7980 1.6592 C 0 0 0 0 0 0 -0.5988 0.4652 1.5130 C 0 0 0 0 0 0 -1.0239 -0.3348 0.4335 C 0 0 0 0 0 0 -0.0721 -0.7919 -0.5042 C 0 0 0 0 0 0 1.2890 -0.4610 -0.3546 C 0 0 0 0 0 0 1.7192 0.3431 0.7262 C 0 0 0 0 0 0 3.1755 0.6726 0.9213 C 0 0 0 0 0 0 3.6096 0.9345 2.0444 O 0 0 0 0 0 0 3.9004 0.7209 -0.1948 N 0 0 0 0 0 0 5.2792 1.1332 -0.3797 C 0 0 1 0 0 0 6.2121 -0.0995 -0.5011 C 0 0 0 0 0 0 6.2934 -0.9768 0.7712 C 0 0 0 0 0 0 7.2354 -2.1730 0.6249 C 0 0 0 0 0 0 8.2109 -2.2372 1.4064 O 0 0 0 0 0 0 5.2366 2.0100 -1.6442 C 0 0 0 0 0 0 4.3214 1.7635 -2.4722 O 0 0 0 0 0 0 -2.3290 -0.6533 0.3346 N 0 0 0 0 0 0 -2.9256 -1.5728 -0.6126 C 0 0 0 0 0 0 -4.3675 -1.5789 -0.2190 C 0 0 0 0 0 0 -5.0909 -2.6661 0.2071 C 0 0 0 0 0 0 -6.3935 -2.2661 0.4726 N 0 0 0 0 0 0 -6.5404 -0.9181 0.2274 C 0 0 0 0 0 0 -5.2735 -0.4591 -0.2069 C 0 0 0 0 0 0 -5.2252 0.9187 -0.5082 C 0 0 0 0 0 0 -6.3334 1.6700 -0.3610 N 0 0 0 0 0 0 -7.4449 1.0818 0.0610 C 0 0 0 0 0 0 -7.6746 -0.1852 0.3755 N 0 0 0 0 0 0 -8.5199 1.9018 0.1802 N 0 0 0 0 0 0 -4.1167 1.5300 -0.9324 N 0 0 0 0 0 0 6.9508 -3.0338 -0.2377 O 0 5 0 0 0 0 6.0557 2.9484 -1.7419 O 0 5 0 0 0 0 1.0851 1.4022 2.4950 H 0 0 0 0 0 0 -1.3049 0.8270 2.2446 H 0 0 0 0 0 0 -0.3599 -1.4068 -1.3427 H 0 0 0 0 0 0 2.0069 -0.8357 -1.0715 H 0 0 0 0 0 0 3.4483 0.7334 -1.1043 H 0 0 0 0 0 0 5.6007 1.7605 0.4528 H 0 0 0 0 0 0 5.8976 -0.7145 -1.3455 H 0 0 0 0 0 0 7.2159 0.2470 -0.7496 H 0 0 0 0 0 0 6.6162 -0.3729 1.6186 H 0 0 0 0 0 0 5.3107 -1.3704 1.0238 H 0 0 0 0 0 0 -2.9140 -0.4129 1.1205 H 0 0 0 0 0 0 -2.7884 -1.2181 -1.6358 H 0 0 0 0 0 0 -2.4706 -2.5612 -0.5262 H 0 0 0 0 0 0 -4.7698 -3.6907 0.3422 H 0 0 0 0 0 0 -7.1271 -2.8699 0.8046 H 0 0 0 0 0 0 -9.4196 1.4565 0.2262 H 0 0 0 0 0 0 -8.4422 2.7933 -0.2804 H 0 0 0 0 0 0 -3.2440 1.0273 -0.7849 H 0 0 0 0 0 0 -4.0651 2.5336 -0.8767 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 17 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 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 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M CHG 2 30 -1 31 -1 M END > ZINC03814990 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_9_15_11_37 > -122.305 > 8.27757e-05 > 1 $$$$ ZINC03814991 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.7973 -3.3445 -1.1283 C 0 0 0 0 0 0 -2.1564 -2.3706 -0.2477 N 0 0 0 0 0 0 -3.0807 -1.7282 0.6877 C 0 0 0 0 0 0 -3.6619 -0.5201 -0.0051 C 0 0 0 0 0 0 -3.1230 0.1996 -1.0494 C 0 0 0 0 0 0 -3.9755 1.2407 -1.3815 N 0 0 0 0 0 0 -5.0824 1.2254 -0.5663 C 0 0 0 0 0 0 -4.9054 0.1316 0.3198 C 0 0 0 0 0 0 -5.9498 -0.0286 1.2558 C 0 0 0 0 0 0 -6.9961 0.8174 1.2440 N 0 0 0 0 0 0 -7.0131 1.7852 0.3357 C 0 0 0 0 0 0 -6.1291 2.0921 -0.5995 N 0 0 0 0 0 0 -8.0961 2.6019 0.3841 N 0 0 0 0 0 0 -5.9653 -0.9848 2.1915 N 0 0 0 0 0 0 -0.8210 -2.1002 -0.3051 C 0 0 0 0 0 0 0.0574 -2.9342 -1.0391 C 0 0 0 0 0 0 1.4330 -2.6426 -1.1261 C 0 0 0 0 0 0 1.9718 -1.5126 -0.4781 C 0 0 0 0 0 0 1.1036 -0.6739 0.2548 C 0 0 0 0 0 0 -0.2702 -0.9693 0.3459 C 0 0 0 0 0 0 3.4349 -1.1877 -0.6202 C 0 0 0 0 0 0 4.0721 -1.5952 -1.5931 O 0 0 0 0 0 0 3.9638 -0.5048 0.3931 N 0 0 0 0 0 0 5.3441 -0.1261 0.6290 C 0 0 1 0 0 0 5.5826 1.3545 0.2345 C 0 0 0 0 0 0 5.3983 1.6613 -1.2710 C 0 0 0 0 0 0 5.6194 3.1337 -1.6175 C 0 0 0 0 0 0 6.6302 3.4215 -2.2970 O 0 0 0 0 0 0 5.5565 -0.4157 2.1258 C 0 0 0 0 0 0 6.6949 -0.7625 2.5063 O 0 0 0 0 0 0 4.7546 3.9533 -1.2346 O 0 5 0 0 0 0 4.5388 -0.3520 2.8634 O 0 5 0 0 0 0 -2.5427 -4.3600 -0.8235 H 0 0 0 0 0 0 -3.8838 -3.2492 -1.1163 H 0 0 0 0 0 0 -2.4745 -3.1995 -2.1600 H 0 0 0 0 0 0 -3.8647 -2.4316 0.9709 H 0 0 0 0 0 0 -2.5754 -1.4550 1.6148 H 0 0 0 0 0 0 -2.1882 0.0414 -1.5744 H 0 0 0 0 0 0 -3.7871 1.9204 -2.1008 H 0 0 0 0 0 0 -8.6259 2.5717 1.2382 H 0 0 0 0 0 0 -7.9955 3.4856 -0.0858 H 0 0 0 0 0 0 -5.0911 -1.4323 2.4168 H 0 0 0 0 0 0 -6.6181 -0.8668 2.9487 H 0 0 0 0 0 0 -0.3014 -3.8127 -1.5505 H 0 0 0 0 0 0 2.0864 -3.2847 -1.6992 H 0 0 0 0 0 0 1.4879 0.2118 0.7426 H 0 0 0 0 0 0 -0.8884 -0.2852 0.9054 H 0 0 0 0 0 0 3.4596 -0.4046 1.2691 H 0 0 0 0 0 0 6.0153 -0.7733 0.0628 H 0 0 0 0 0 0 4.9227 1.9985 0.8176 H 0 0 0 0 0 0 6.5960 1.6339 0.5250 H 0 0 0 0 0 0 6.0795 1.0504 -1.8623 H 0 0 0 0 0 0 4.3903 1.4047 -1.5910 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 15 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 M CHG 2 31 -1 32 -1 M END > ZINC03814991 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 24_S_23_29_25_49 > -112.307 > 9.37704e-05 > 1 $$$$ ZINC03814989 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.6761 -3.7763 -1.3333 C 0 0 0 0 0 0 -2.1804 -2.6519 -0.5447 N 0 0 0 0 0 0 -3.1901 -2.0173 0.2964 C 0 0 0 0 0 0 -3.8797 -0.8433 -0.3519 C 0 0 0 0 0 0 -3.7889 -0.3721 -1.6455 C 0 0 0 0 0 0 -4.5920 0.7205 -1.9291 O 0 0 0 0 0 0 -5.2527 1.0220 -0.7567 C 0 0 0 0 0 0 -4.8108 0.0868 0.1816 C 0 0 0 0 0 0 -5.3475 0.2118 1.4744 C 0 0 0 0 0 0 -6.2407 1.1895 1.7084 N 0 0 0 0 0 0 -6.5725 1.9954 0.7041 C 0 0 0 0 0 0 -6.1548 2.0170 -0.5504 N 0 0 0 0 0 0 -7.4718 2.9626 1.0144 N 0 0 0 0 0 0 -5.0320 -0.5718 2.5095 N 0 0 0 0 0 0 -0.8775 -2.2564 -0.5684 C 0 0 0 0 0 0 0.1294 -3.1117 -1.0774 C 0 0 0 0 0 0 1.4831 -2.7213 -1.0711 C 0 0 0 0 0 0 1.8677 -1.4691 -0.5504 C 0 0 0 0 0 0 0.8667 -0.5970 -0.0694 C 0 0 0 0 0 0 -0.4862 -0.9880 -0.0752 C 0 0 0 0 0 0 3.3188 -1.0707 -0.5406 C 0 0 0 0 0 0 4.1011 -1.5391 -1.3692 O 0 0 0 0 0 0 3.6716 -0.2713 0.4640 N 0 0 0 0 0 0 4.9969 0.1169 0.9072 C 0 0 1 0 0 0 5.3233 1.5652 0.4629 C 0 0 0 0 0 0 5.4226 1.7588 -1.0693 C 0 0 0 0 0 0 5.7899 3.1854 -1.4818 C 0 0 0 0 0 0 6.7900 3.3305 -2.2204 O 0 0 0 0 0 0 4.9353 -0.0654 2.4354 C 0 0 0 0 0 0 5.9843 -0.3797 3.0369 O 0 0 0 0 0 0 5.0481 4.1140 -1.0906 O 0 5 0 0 0 0 3.8019 0.0405 2.9732 O 0 5 0 0 0 0 -2.3929 -4.7215 -0.8689 H 0 0 0 0 0 0 -3.7625 -3.7555 -1.4280 H 0 0 0 0 0 0 -2.2640 -3.7498 -2.3430 H 0 0 0 0 0 0 -3.9471 -2.7487 0.5834 H 0 0 0 0 0 0 -2.7271 -1.6944 1.2297 H 0 0 0 0 0 0 -3.1990 -0.7081 -2.4864 H 0 0 0 0 0 0 -7.4945 3.7332 0.3680 H 0 0 0 0 0 0 -7.5549 3.1684 1.9946 H 0 0 0 0 0 0 -4.1285 -1.0157 2.4769 H 0 0 0 0 0 0 -5.2923 -0.2044 3.4103 H 0 0 0 0 0 0 -0.1095 -4.0896 -1.4631 H 0 0 0 0 0 0 2.2413 -3.3892 -1.4542 H 0 0 0 0 0 0 1.1367 0.3789 0.3110 H 0 0 0 0 0 0 -1.2098 -0.2835 0.3030 H 0 0 0 0 0 0 3.0350 -0.1189 1.2415 H 0 0 0 0 0 0 5.7468 -0.5714 0.5149 H 0 0 0 0 0 0 4.5782 2.2510 0.8685 H 0 0 0 0 0 0 6.2708 1.8628 0.9137 H 0 0 0 0 0 0 6.1602 1.0713 -1.4820 H 0 0 0 0 0 0 4.4724 1.5192 -1.5431 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 15 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 2 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 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 29 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 2 0 0 0 27 31 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 M CHG 2 31 -1 32 -1 M END > ZINC03814989 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 24_S_23_29_25_48 > -131.427 > 4.76548e-05 > 1 $$$$