ZINC03779977 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.8659 0.4019 -1.7788 C 0 0 0 0 0 0 -3.3525 -0.3030 -0.5089 C 0 0 1 0 0 0 -1.8369 -0.1628 -0.3495 C 0 0 0 0 0 0 -1.2390 1.1019 -0.1657 C 0 0 0 0 0 0 0.1582 1.2185 -0.0413 C 0 0 0 0 0 0 0.9937 0.0804 -0.1022 C 0 0 0 0 0 0 0.3876 -1.1862 -0.2898 C 0 0 0 0 0 0 -1.0105 -1.3039 -0.4114 C 0 0 0 0 0 0 1.1483 -2.3063 -0.3728 F 0 0 0 0 0 0 2.4572 0.2329 0.0293 C 0 0 0 0 0 0 3.2090 -0.6216 0.8672 C 0 0 0 0 0 0 4.6031 -0.4678 0.9977 C 0 0 0 0 0 0 5.2683 0.5498 0.2893 C 0 0 0 0 0 0 4.5347 1.4107 -0.5476 C 0 0 0 0 0 0 3.1406 1.2516 -0.6736 C 0 0 0 0 0 0 -4.0633 0.2206 0.7551 C 0 0 0 0 0 0 -4.2476 -0.5999 1.6802 O 0 0 0 0 0 0 -4.4267 1.4192 0.7680 O 0 5 0 0 0 0 -3.4139 -0.0236 -2.6730 H 0 0 0 0 0 0 -4.9479 0.2988 -1.8613 H 0 0 0 0 0 0 -3.6420 1.4686 -1.7583 H 0 0 0 0 0 0 -3.6020 -1.3614 -0.5850 H 0 0 0 0 0 0 -1.8661 1.9815 -0.1001 H 0 0 0 0 0 0 0.5858 2.1964 0.1184 H 0 0 0 0 0 0 -1.4494 -2.2802 -0.5492 H 0 0 0 0 0 0 2.7075 -1.4034 1.4200 H 0 0 0 0 0 0 5.1580 -1.1322 1.6436 H 0 0 0 0 0 0 6.3372 0.6695 0.3883 H 0 0 0 0 0 0 5.0384 2.1938 -1.0948 H 0 0 0 0 0 0 2.5885 1.9155 -1.3230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 2 22 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 1 18 -1 M END > ZINC03779977 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_16_3_1_22 > 22.5523 > 0.000109353 > 1 $$$$ ZINC00006765 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.3673 2.2130 -1.1045 C 0 0 0 0 0 0 -3.3239 1.2377 0.0954 S 0 0 0 0 0 0 -4.7536 1.4685 -0.1391 O 0 0 0 0 0 0 -2.7347 1.3770 1.4322 O 0 0 0 0 0 0 -3.0577 -0.3882 -0.3990 N 0 0 0 0 0 0 -1.9101 -1.1481 -0.1817 C 0 0 0 0 0 0 -1.7965 -2.5096 -0.3033 C 0 0 0 0 0 0 -0.4861 -2.9957 -0.0175 C 0 0 0 0 0 0 0.3978 -2.0038 0.3135 C 0 0 0 0 0 0 -0.3860 -0.4345 0.2932 S 0 0 0 0 0 0 1.7108 -2.0783 0.6490 O 0 0 0 0 0 0 2.5270 -0.9962 0.4443 C 0 0 0 0 0 0 2.9812 -0.6828 -0.8538 C 0 0 0 0 0 0 3.8238 0.4279 -1.0570 C 0 0 0 0 0 0 4.2179 1.2223 0.0366 C 0 0 0 0 0 0 3.7731 0.9054 1.3342 C 0 0 0 0 0 0 2.9311 -0.2055 1.5389 C 0 0 0 0 0 0 5.0253 2.2900 -0.1602 F 0 0 0 0 0 0 -2.7103 1.9778 -2.1089 H 0 0 0 0 0 0 -2.5390 3.2665 -0.8934 H 0 0 0 0 0 0 -1.3097 1.9895 -0.9966 H 0 0 0 0 0 0 -3.9256 -0.8788 -0.5485 H 0 0 0 0 0 0 -2.5996 -3.1756 -0.5825 H 0 0 0 0 0 0 -0.2359 -4.0451 -0.0641 H 0 0 0 0 0 0 2.6802 -1.2942 -1.6916 H 0 0 0 0 0 0 4.1717 0.6734 -2.0492 H 0 0 0 0 0 0 4.0799 1.5165 2.1699 H 0 0 0 0 0 0 2.5883 -0.4495 2.5338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00006765 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -53.6375 > 0.000132781 > 1 $$$$ ZINC03814786 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.4270 -2.9502 2.3444 C 0 0 0 0 0 0 -1.7428 -1.9543 1.2597 C 0 0 0 0 0 0 -2.9536 -1.2202 1.1266 C 0 0 0 0 0 0 -2.8651 -0.4061 0.0328 C 0 0 0 0 0 0 -1.6255 -0.6340 -0.5568 N 0 0 0 0 0 0 -0.9235 -1.5451 0.2384 C 0 0 0 0 0 0 0.4652 -1.9356 -0.0497 C 0 0 0 0 0 0 0.7672 -3.1276 -0.1483 O 0 0 0 0 0 0 1.5031 -0.8600 -0.1430 C 0 0 0 0 0 0 1.2824 0.4418 0.3713 C 0 0 0 0 0 0 2.2816 1.4305 0.2734 C 0 0 0 0 0 0 3.5179 1.1273 -0.3263 C 0 0 0 0 0 0 3.7536 -0.1656 -0.8298 C 0 0 0 0 0 0 2.7528 -1.1536 -0.7370 C 0 0 0 0 0 0 4.7470 2.3327 -0.4404 Cl 0 0 0 0 0 0 -1.1661 0.0053 -1.7873 C 0 0 0 0 0 0 -3.8814 0.5672 -0.5127 C 0 0 0 0 0 0 -3.4520 2.0363 -0.4129 C 0 0 0 0 0 0 -2.9088 2.5395 -1.4229 O 0 0 0 0 0 0 -3.6950 2.6405 0.6546 O 0 5 0 0 0 0 -1.1559 -3.9118 1.9083 H 0 0 0 0 0 0 -0.5951 -2.5958 2.9529 H 0 0 0 0 0 0 -2.2906 -3.0966 2.9930 H 0 0 0 0 0 0 -3.8135 -1.2656 1.7789 H 0 0 0 0 0 0 0.3394 0.7006 0.8368 H 0 0 0 0 0 0 2.0927 2.4226 0.6576 H 0 0 0 0 0 0 4.7032 -0.3981 -1.2879 H 0 0 0 0 0 0 2.9452 -2.1435 -1.1265 H 0 0 0 0 0 0 -0.7413 0.9831 -1.5580 H 0 0 0 0 0 0 -0.4226 -0.6031 -2.2990 H 0 0 0 0 0 0 -2.0004 0.1512 -2.4726 H 0 0 0 0 0 0 -4.1137 0.3368 -1.5512 H 0 0 0 0 0 0 -4.8182 0.4634 0.0333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 1 20 -1 M END > ZINC03814786 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 38.477 > 8.08484e-05 > 1 $$$$ ZINC03814819 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -2.7682 -3.5326 0.1389 C 0 0 0 0 0 0 -3.2180 -2.0521 0.2039 C 0 0 0 0 0 0 -3.8352 -1.8588 1.6068 C 0 0 0 0 0 0 -4.3021 -1.8915 -0.8848 C 0 0 0 0 0 0 -2.0517 -1.0483 -0.0271 C 0 0 0 0 0 0 -0.7403 -1.5300 -0.2565 C 0 0 0 0 0 0 0.3444 -0.6638 -0.4689 C 0 0 0 0 0 0 0.1191 0.7227 -0.4626 C 0 0 0 0 0 0 -1.1619 1.2729 -0.2213 C 0 0 0 0 0 0 -2.2439 0.3664 -0.0096 C 0 0 0 0 0 0 -3.4892 0.8725 0.2146 O 0 0 0 0 0 0 -1.3441 2.8180 -0.1836 C 0 0 0 0 0 0 -0.0238 3.5912 -0.4235 C 0 0 0 0 0 0 -2.3152 3.2844 -1.2922 C 0 0 0 0 0 0 -1.8472 3.2747 1.2052 C 0 0 0 0 0 0 1.6762 -1.2529 -0.7048 C 0 0 0 0 0 0 2.9004 -0.8730 -0.2684 C 0 0 0 0 0 0 3.2502 0.1862 0.6778 C 0 0 0 0 0 0 2.4931 0.9397 1.2790 O 0 0 0 0 0 0 4.6325 0.1887 0.8054 N 0 0 0 0 0 0 5.0510 -0.7609 0.0576 C 0 0 0 0 0 0 4.0881 -1.4524 -0.6109 N 0 0 0 0 0 0 6.3684 -1.1055 -0.1021 N 0 0 0 0 0 0 -2.0281 -3.7651 0.9057 H 0 0 0 0 0 0 -3.6075 -4.2095 0.3020 H 0 0 0 0 0 0 -2.3477 -3.7863 -0.8348 H 0 0 0 0 0 0 -4.2990 -0.8827 1.7343 H 0 0 0 0 0 0 -4.6121 -2.5969 1.8066 H 0 0 0 0 0 0 -3.0777 -1.9595 2.3846 H 0 0 0 0 0 0 -3.8779 -2.0164 -1.8813 H 0 0 0 0 0 0 -5.0954 -2.6304 -0.7698 H 0 0 0 0 0 0 -4.7854 -0.9169 -0.8602 H 0 0 0 0 0 0 -0.5270 -2.5853 -0.2697 H 0 0 0 0 0 0 0.9701 1.3559 -0.6454 H 0 0 0 0 0 0 -3.4598 1.8150 0.2549 H 0 0 0 0 0 0 0.4025 3.3766 -1.4041 H 0 0 0 0 0 0 -0.1773 4.6700 -0.3802 H 0 0 0 0 0 0 0.7271 3.3537 0.3329 H 0 0 0 0 0 0 -3.3265 2.8992 -1.1848 H 0 0 0 0 0 0 -2.4005 4.3715 -1.3113 H 0 0 0 0 0 0 -1.9581 2.9717 -2.2744 H 0 0 0 0 0 0 -1.1570 2.9530 1.9870 H 0 0 0 0 0 0 -1.9152 4.3615 1.2649 H 0 0 0 0 0 0 -2.8289 2.8909 1.4720 H 0 0 0 0 0 0 1.6505 -2.0809 -1.3959 H 0 0 0 0 0 0 4.1705 -2.2241 -1.2471 H 0 0 0 0 0 0 7.0856 -0.5966 0.3954 H 0 0 0 0 0 0 6.7339 -1.8480 -0.6747 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 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 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 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 M END > ZINC03814819 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -12.57 > 8.20232e-05 > 1 $$$$ ZINC04631275 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 0.7685 1.7982 -2.3319 C 0 0 0 0 0 0 0.7631 0.9777 -1.0480 C 0 0 0 0 0 0 1.9150 0.6251 -0.4244 C 0 0 0 0 0 0 2.0747 -0.1744 0.7880 C 0 0 0 0 0 0 1.2044 -0.6603 1.4904 O 0 0 0 0 0 0 3.4308 -0.2920 1.0359 N 0 0 0 0 0 0 4.0232 0.3560 0.1009 C 0 0 0 0 0 0 3.1845 0.9569 -0.8009 N 0 0 0 0 0 0 5.3989 0.5253 -0.0308 N 0 0 0 0 0 0 6.4647 -0.3290 0.2196 C 0 3 0 0 0 0 7.6518 0.2672 0.5973 N 0 0 0 0 0 0 -0.5834 0.5451 -0.6289 C 0 0 0 0 0 0 -0.9487 -0.8110 -0.6610 C 0 0 0 0 0 0 -2.2405 -1.2437 -0.2780 C 0 0 0 0 0 0 -3.1828 -0.2478 0.1208 C 0 0 0 0 0 0 -2.8454 1.1395 0.1450 C 0 0 0 0 0 0 -1.5320 1.5031 -0.2363 C 0 0 0 0 0 0 -3.8605 2.2382 0.5753 C 0 0 0 0 0 0 -3.2690 3.6685 0.5198 C 0 0 0 0 0 0 -5.0854 2.2515 -0.3661 C 0 0 0 0 0 0 -4.3113 2.0238 2.0372 C 0 0 0 0 0 0 -4.4363 -0.6363 0.4866 O 0 0 0 0 0 0 -2.5855 -2.7610 -0.2931 C 0 0 0 0 0 0 -1.4011 -3.6478 -0.7501 C 0 0 0 0 0 0 -2.9517 -3.2519 1.1264 C 0 0 0 0 0 0 -3.7377 -3.0534 -1.2814 C 0 0 0 0 0 0 6.3814 -1.5969 0.0618 N 0 0 0 0 0 0 0.3278 1.2152 -3.1422 H 0 0 0 0 0 0 0.1628 2.6972 -2.2101 H 0 0 0 0 0 0 1.7594 2.1152 -2.6503 H 0 0 0 0 0 0 3.3602 1.3626 -1.7045 H 0 0 0 0 0 0 5.6654 1.4399 -0.3422 H 0 0 0 0 0 0 7.7754 1.2248 0.9008 H 0 0 0 0 0 0 8.4982 -0.2563 0.7899 H 0 0 0 0 0 0 -0.1935 -1.5118 -0.9727 H 0 0 0 0 0 0 -1.2153 2.5319 -0.2333 H 0 0 0 0 0 0 -2.9541 3.9390 -0.4886 H 0 0 0 0 0 0 -4.0058 4.4128 0.8250 H 0 0 0 0 0 0 -2.4176 3.7820 1.1918 H 0 0 0 0 0 0 -5.6638 1.3307 -0.3225 H 0 0 0 0 0 0 -5.7748 3.0570 -0.1121 H 0 0 0 0 0 0 -4.7824 2.3937 -1.4037 H 0 0 0 0 0 0 -3.4559 2.0024 2.7129 H 0 0 0 0 0 0 -4.9743 2.8221 2.3717 H 0 0 0 0 0 0 -4.8576 1.0936 2.1803 H 0 0 0 0 0 0 -4.5264 -1.5758 0.4734 H 0 0 0 0 0 0 -0.5401 -3.5456 -0.0876 H 0 0 0 0 0 0 -1.6711 -4.7047 -0.7458 H 0 0 0 0 0 0 -1.0846 -3.4128 -1.7669 H 0 0 0 0 0 0 -3.8441 -2.7885 1.5404 H 0 0 0 0 0 0 -3.1316 -4.3276 1.1407 H 0 0 0 0 0 0 -2.1380 -3.0525 1.8256 H 0 0 0 0 0 0 -3.4818 -2.7169 -2.2869 H 0 0 0 0 0 0 -3.9452 -4.1226 -1.3428 H 0 0 0 0 0 0 -4.6787 -2.5758 -1.0178 H 0 0 0 0 0 0 7.2350 -2.0988 0.2777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 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 27 2 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 23 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 M CHG 1 10 1 M END > ZINC04631275 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 6.66926 > 6.08467e-05 > 1 $$$$ ZINC03812990 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.2155 0.8792 1.2881 C 0 0 0 0 0 0 3.0691 1.0018 0.3007 C 0 0 0 0 0 0 3.0977 2.0204 -0.6725 C 0 0 0 0 0 0 2.0436 2.1405 -1.5947 C 0 0 0 0 0 0 0.9546 1.2504 -1.5557 C 0 0 0 0 0 0 0.9121 0.2217 -0.5820 C 0 0 0 0 0 0 1.9784 0.0999 0.3473 C 0 0 0 0 0 0 1.9726 -1.1544 1.5469 Cl 0 0 0 0 0 0 -0.1221 -0.6410 -0.5492 N 0 0 0 0 0 0 -1.3287 -0.5950 0.0490 C 0 0 0 0 0 0 -1.4204 -0.0578 1.3535 C 0 0 0 0 0 0 -2.6569 0.0168 2.0190 C 0 0 0 0 0 0 -3.8204 -0.4485 1.3839 C 0 0 0 0 0 0 -3.7392 -0.9892 0.0869 C 0 0 0 0 0 0 -2.5069 -1.0766 -0.6036 C 0 0 0 0 0 0 -2.5098 -1.6798 -1.9976 C 0 0 0 0 0 0 -3.5946 -2.0767 -2.4835 O 0 0 0 0 0 0 -0.3176 1.4760 -2.7041 Cl 0 0 0 0 0 0 -1.4303 -1.7703 -2.6313 O 0 5 0 0 0 0 3.8468 0.9789 2.3094 H 0 0 0 0 0 0 4.6945 -0.0956 1.1896 H 0 0 0 0 0 0 4.9719 1.6464 1.1240 H 0 0 0 0 0 0 3.9252 2.7127 -0.7196 H 0 0 0 0 0 0 2.0609 2.9202 -2.3411 H 0 0 0 0 0 0 -0.3366 -1.0319 -1.4873 H 0 0 0 0 0 0 -0.5343 0.2986 1.8547 H 0 0 0 0 0 0 -2.7091 0.4284 3.0148 H 0 0 0 0 0 0 -4.7753 -0.3973 1.8847 H 0 0 0 0 0 0 -4.6350 -1.3495 -0.3984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 M CHG 1 19 -1 M END > ZINC03812990 > 3 > CORINA 3.44 0027 09.01.2008 > 0.98 > 42.5225 > 0.000167474 > 1 $$$$ ZINC03617632 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.8637 1.4070 1.3887 C 0 0 0 0 0 0 3.6797 0.1013 0.5927 C 0 0 1 0 0 0 2.2016 -0.2640 0.4315 C 0 0 0 0 0 0 1.6901 -1.4224 1.0540 C 0 0 0 0 0 0 0.3242 -1.7496 0.9417 C 0 0 0 0 0 0 -0.5561 -0.9186 0.2131 C 0 0 0 0 0 0 -0.0367 0.2297 -0.4298 C 0 0 0 0 0 0 1.3272 0.5581 -0.3123 C 0 0 0 0 0 0 -1.9965 -1.2913 0.1092 C 0 0 0 0 0 0 -2.3533 -2.4717 0.0967 O 0 0 0 0 0 0 -3.0086 -0.1938 0.0378 C 0 0 0 0 0 0 -4.1916 -0.3931 -0.7099 C 0 0 0 0 0 0 -5.1713 0.6169 -0.7839 C 0 0 0 0 0 0 -4.9810 1.8338 -0.1021 C 0 0 0 0 0 0 -3.8141 2.0375 0.6587 C 0 0 0 0 0 0 -2.8353 1.0269 0.7334 C 0 0 0 0 0 0 4.3633 0.1847 -0.7873 C 0 0 0 0 0 0 4.3710 1.2938 -1.3703 O 0 0 0 0 0 0 4.8976 -0.8601 -1.2193 O 0 5 0 0 0 0 4.9215 1.6542 1.4780 H 0 0 0 0 0 0 3.3744 2.2450 0.8920 H 0 0 0 0 0 0 3.4487 1.3161 2.3909 H 0 0 0 0 0 0 4.1816 -0.6996 1.1356 H 0 0 0 0 0 0 2.3522 -2.0667 1.6135 H 0 0 0 0 0 0 -0.0464 -2.6457 1.4183 H 0 0 0 0 0 0 -0.6739 0.8669 -1.0252 H 0 0 0 0 0 0 1.7198 1.4354 -0.8099 H 0 0 0 0 0 0 -4.3452 -1.3269 -1.2333 H 0 0 0 0 0 0 -6.0682 0.4562 -1.3643 H 0 0 0 0 0 0 -5.7305 2.6095 -0.1599 H 0 0 0 0 0 0 -3.6672 2.9686 1.1868 H 0 0 0 0 0 0 -1.9483 1.1945 1.3292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 2 23 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 1 19 -1 M END > ZINC03617632 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_17_3_1_23 > 36.3263 > 0.000180502 > 1 $$$$ ZINC02383046 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.0378 1.4941 -2.5982 C 0 0 0 0 0 0 1.7051 1.2994 -3.0048 C 0 0 0 0 0 0 0.7498 0.8358 -2.0809 C 0 0 0 0 0 0 1.1178 0.5653 -0.7447 C 0 0 0 0 0 0 2.4567 0.7757 -0.3292 C 0 0 0 0 0 0 3.4088 1.2351 -1.2653 C 0 0 0 0 0 0 2.8893 0.5712 1.1243 C 0 0 0 0 0 0 2.9044 -0.9145 1.4820 C 0 0 0 0 0 0 1.8018 -1.4298 1.7795 O 0 0 0 0 0 0 0.2135 0.0865 0.1262 N 0 0 0 0 0 0 -1.1243 -0.0530 0.1189 C 0 0 0 0 0 0 -1.9728 1.0819 0.1820 C 0 0 0 0 0 0 -3.3715 0.9153 0.1931 C 0 0 0 0 0 0 -3.9369 -0.3713 0.1462 C 0 0 0 0 0 0 -3.0991 -1.4997 0.0807 C 0 0 0 0 0 0 -1.6996 -1.3465 0.0641 C 0 0 0 0 0 0 -0.7289 -2.7715 -0.0644 Cl 0 0 0 0 0 0 -5.2951 -0.5162 0.1608 O 0 0 0 0 0 0 -1.3417 2.6931 0.2561 Cl 0 0 0 0 0 0 4.0113 -1.4949 1.4897 O 0 5 0 0 0 0 3.7772 1.8407 -3.3042 H 0 0 0 0 0 0 1.4152 1.4951 -4.0254 H 0 0 0 0 0 0 -0.2658 0.6752 -2.4070 H 0 0 0 0 0 0 4.4318 1.3855 -0.9542 H 0 0 0 0 0 0 3.8796 0.9898 1.2984 H 0 0 0 0 0 0 2.2018 1.0926 1.7895 H 0 0 0 0 0 0 0.6947 -0.5563 0.7899 H 0 0 0 0 0 0 -4.0090 1.7847 0.2444 H 0 0 0 0 0 0 -3.5101 -2.4964 0.0369 H 0 0 0 0 0 0 -5.5786 -1.4175 0.1794 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 18 30 1 0 0 0 M CHG 1 20 -1 M END > ZINC02383046 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -6.03606 > 0.000131357 > 1 $$$$ ZINC03791739 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -4.1650 1.2278 1.5145 C 0 0 0 0 0 0 -3.3132 1.4743 -0.0719 S 0 0 0 0 0 0 -3.2405 2.9117 -0.3561 O 0 0 0 0 0 0 -3.8335 0.5189 -1.0575 O 0 0 0 0 0 0 -1.7021 1.0016 0.2812 N 0 0 0 0 0 0 -1.1111 -0.1981 0.1551 C 0 0 0 0 0 0 -1.8299 -1.4084 0.2442 C 0 0 0 0 0 0 -1.1609 -2.6387 0.1118 C 0 0 0 0 0 0 0.2340 -2.6771 -0.1078 C 0 0 0 0 0 0 0.9461 -1.4584 -0.1928 C 0 0 0 0 0 0 0.2837 -0.2129 -0.0595 C 0 0 0 0 0 0 0.9067 1.0200 -0.1313 O 0 0 0 0 0 0 2.3158 1.1023 -0.3167 C 0 0 0 0 0 0 2.6199 2.5234 -0.8195 C 0 0 0 0 0 0 4.1325 2.7511 -0.9791 C 0 0 0 0 0 0 4.8795 2.4703 0.3351 C 0 0 0 0 0 0 4.5695 1.0592 0.8611 C 0 0 0 0 0 0 3.0549 0.8414 1.0129 C 0 0 0 0 0 0 0.9379 -3.9687 -0.2441 N 0 3 0 0 0 0 0.2781 -4.9992 -0.1575 O 0 0 0 0 0 0 2.1503 -3.9508 -0.4313 O 0 5 0 0 0 0 -3.6925 1.8509 2.2702 H 0 0 0 0 0 0 -5.2043 1.5253 1.3893 H 0 0 0 0 0 0 -4.1122 0.1795 1.7950 H 0 0 0 0 0 0 -1.0397 1.7512 0.1327 H 0 0 0 0 0 0 -2.8979 -1.4085 0.4022 H 0 0 0 0 0 0 -1.7259 -3.5578 0.1755 H 0 0 0 0 0 0 2.0102 -1.5068 -0.3602 H 0 0 0 0 0 0 2.6495 0.4086 -1.0893 H 0 0 0 0 0 0 2.2122 3.2558 -0.1215 H 0 0 0 0 0 0 2.1169 2.6941 -1.7721 H 0 0 0 0 0 0 4.5189 2.1024 -1.7665 H 0 0 0 0 0 0 4.3221 3.7750 -1.3037 H 0 0 0 0 0 0 5.9539 2.5850 0.1851 H 0 0 0 0 0 0 4.5938 3.2110 1.0836 H 0 0 0 0 0 0 5.0659 0.9028 1.8195 H 0 0 0 0 0 0 4.9793 0.3145 0.1771 H 0 0 0 0 0 0 2.6670 1.5121 1.7806 H 0 0 0 0 0 0 2.8674 -0.1695 1.3729 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 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03791739 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -50.405 > 8.30221e-05 > 1 $$$$ ZINC03814788 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.5297 -3.0741 -0.8793 C 0 0 0 0 0 0 -3.3330 -2.1793 -0.6380 C 0 0 0 0 0 0 -2.0859 -2.4830 -1.2184 C 0 0 0 0 0 0 -0.9840 -1.6344 -1.0023 C 0 0 0 0 0 0 -1.1145 -0.4800 -0.2014 C 0 0 0 0 0 0 -2.3656 -0.1728 0.3881 C 0 0 0 0 0 0 -3.4669 -1.0265 0.1614 C 0 0 0 0 0 0 -2.5454 1.0406 1.3024 C 0 0 0 0 0 0 -2.5111 2.3352 0.4901 C 0 0 0 0 0 0 -1.3805 2.7599 0.1565 O 0 0 0 0 0 0 -0.0697 0.3480 -0.0309 N 0 0 0 0 0 0 1.2689 0.2186 0.0517 C 0 0 0 0 0 0 1.8670 -0.9063 0.6726 C 0 0 0 0 0 0 3.2707 -1.0064 0.7545 C 0 0 0 0 0 0 4.0852 0.0105 0.2253 C 0 0 0 0 0 0 3.4984 1.1322 -0.3872 C 0 0 0 0 0 0 2.0954 1.2392 -0.4732 C 0 0 0 0 0 0 1.5513 2.3225 -1.0780 F 0 0 0 0 0 0 4.2915 2.1053 -0.8974 F 0 0 0 0 0 0 3.8441 -2.0831 1.3448 F 0 0 0 0 0 0 1.1072 -1.8961 1.2039 F 0 0 0 0 0 0 -3.6032 2.8949 0.2527 O 0 5 0 0 0 0 -5.1468 -2.6614 -1.6776 H 0 0 0 0 0 0 -4.2187 -4.0788 -1.1651 H 0 0 0 0 0 0 -5.1383 -3.1501 0.0221 H 0 0 0 0 0 0 -1.9685 -3.3569 -1.8402 H 0 0 0 0 0 0 -0.0377 -1.8649 -1.4657 H 0 0 0 0 0 0 -4.4219 -0.7818 0.6024 H 0 0 0 0 0 0 -1.7509 1.0642 2.0474 H 0 0 0 0 0 0 -3.4885 0.9831 1.8440 H 0 0 0 0 0 0 -0.4081 1.3329 -0.0033 H 0 0 0 0 0 0 5.1593 -0.0682 0.2899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 M CHG 1 22 -1 M END > ZINC03814788 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -1.11926 > 0.000144747 > 1 $$$$ ZINC00009201 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.8041 -4.9176 -1.5363 C 0 0 0 0 0 0 1.5541 -4.5421 -0.0719 C 0 0 0 0 0 0 1.1802 -3.0807 0.0819 C 0 0 0 0 0 0 -0.1708 -2.6850 0.0195 C 0 0 0 0 0 0 -0.5334 -1.3298 0.1650 C 0 0 0 0 0 0 0.4827 -0.3683 0.3678 C 0 0 0 0 0 0 1.8451 -0.7480 0.4094 C 0 0 0 0 0 0 2.1837 -2.1119 0.2791 C 0 0 0 0 0 0 2.9294 0.2541 0.6252 C 0 0 0 0 0 0 3.9385 -0.0337 1.2700 O 0 0 0 0 0 0 2.7516 1.6183 0.0448 C 0 0 0 0 0 0 2.1042 1.8198 -1.1981 C 0 0 0 0 0 0 1.9565 3.1185 -1.7238 C 0 0 0 0 0 0 2.4642 4.2260 -1.0188 C 0 0 0 0 0 0 3.1260 4.0345 0.2088 C 0 0 0 0 0 0 3.2728 2.7360 0.7353 C 0 0 0 0 0 0 -1.9587 -0.9673 0.1000 C 0 0 0 0 0 0 -2.4717 0.2705 0.2184 C 0 0 0 0 0 0 -4.2497 0.5557 0.1067 S 0 0 0 0 0 0 -4.4650 1.6628 -0.8321 O 0 0 0 0 0 0 -4.9082 -0.7418 -0.0920 O 0 0 0 0 0 0 -4.7349 1.0940 1.6426 N 0 0 0 0 0 0 0.9155 -4.7444 -2.1440 H 0 0 0 0 0 0 2.6181 -4.3284 -1.9596 H 0 0 0 0 0 0 2.0715 -5.9704 -1.6288 H 0 0 0 0 0 0 2.4443 -4.7513 0.5230 H 0 0 0 0 0 0 0.7590 -5.1641 0.3415 H 0 0 0 0 0 0 -0.9348 -3.4328 -0.1398 H 0 0 0 0 0 0 0.2283 0.6729 0.4940 H 0 0 0 0 0 0 3.2216 -2.4136 0.3257 H 0 0 0 0 0 0 1.7215 0.9788 -1.7596 H 0 0 0 0 0 0 1.4584 3.2647 -2.6719 H 0 0 0 0 0 0 2.3539 5.2218 -1.4240 H 0 0 0 0 0 0 3.5253 4.8834 0.7454 H 0 0 0 0 0 0 3.7888 2.5973 1.6758 H 0 0 0 0 0 0 -2.6477 -1.7849 -0.0610 H 0 0 0 0 0 0 -1.8883 1.1642 0.3707 H 0 0 0 0 0 0 -3.9396 1.4697 2.1507 H 0 0 0 0 0 0 -5.1671 0.3159 2.1354 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 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 17 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 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 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 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 21 2 0 0 0 19 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00009201 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -21.1373 > 0.000110129 > 1 $$$$ ZINC00598515 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.1231 -3.9111 -1.3747 C 0 0 0 0 0 0 -0.7376 -3.3025 -0.3670 S 0 0 0 0 0 0 0.4900 -3.9805 -0.7961 O 0 0 0 0 0 0 -1.1399 -3.2634 1.0447 O 0 0 0 0 0 0 -0.5723 -1.6733 -0.8832 N 0 0 0 0 0 0 -1.2590 -0.5693 -0.5284 C 0 0 0 0 0 0 -2.4811 -0.6383 0.1785 C 0 0 0 0 0 0 -3.1684 0.5367 0.5405 C 0 0 0 0 0 0 -2.6425 1.8040 0.2040 C 0 0 0 0 0 0 -1.4378 1.8743 -0.5243 C 0 0 0 0 0 0 -0.7469 0.7014 -0.8817 C 0 0 0 0 0 0 0.7682 0.8514 -1.7795 S 0 0 0 0 0 0 1.9152 0.9286 -0.4435 C 0 0 0 0 0 0 2.1854 2.1647 0.1763 C 0 0 0 0 0 0 3.0951 2.2248 1.2507 C 0 0 0 0 0 0 3.7330 1.0522 1.7007 C 0 0 0 0 0 0 3.4657 -0.1815 1.0770 C 0 0 0 0 0 0 2.5585 -0.2441 0.0028 C 0 0 0 0 0 0 2.3057 -1.4296 -0.6010 F 0 0 0 0 0 0 4.6049 1.1139 2.7334 F 0 0 0 0 0 0 -3.3609 3.0680 0.5696 C 0 0 0 0 0 0 -3.2835 4.0796 -0.1155 O 0 0 0 0 0 0 -4.0231 3.0558 1.7188 N 0 0 0 0 0 0 -1.8566 -3.8239 -2.4256 H 0 0 0 0 0 0 -2.2890 -4.9568 -1.1240 H 0 0 0 0 0 0 -3.0158 -3.3314 -1.1589 H 0 0 0 0 0 0 0.3423 -1.4793 -1.2748 H 0 0 0 0 0 0 -2.9067 -1.5888 0.4612 H 0 0 0 0 0 0 -4.1063 0.4517 1.0694 H 0 0 0 0 0 0 -1.0404 2.8384 -0.8087 H 0 0 0 0 0 0 1.6953 3.0628 -0.1698 H 0 0 0 0 0 0 3.3069 3.1682 1.7325 H 0 0 0 0 0 0 3.9556 -1.0798 1.4208 H 0 0 0 0 0 0 -4.0141 2.2341 2.2986 H 0 0 0 0 0 0 -4.4877 3.9036 2.0008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00598515 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -93.5895 > 0.000143032 > 1 $$$$ ZINC03814532 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.7572 4.0408 0.2847 C 0 0 0 0 0 0 2.4615 2.6330 0.7704 C 0 0 0 0 0 0 2.3441 2.3843 2.1512 C 0 0 0 0 0 0 2.0763 1.0830 2.6094 C 0 0 0 0 0 0 1.9169 0.0179 1.7026 C 0 0 0 0 0 0 2.0239 0.2561 0.3038 C 0 0 0 0 0 0 2.3051 1.5705 -0.1497 C 0 0 0 0 0 0 2.4706 1.8817 -1.8484 Cl 0 0 0 0 0 0 1.8699 -0.7050 -0.6368 N 0 0 0 0 0 0 1.0910 -1.8013 -0.7229 C 0 0 0 0 0 0 1.7211 -3.0506 -0.5417 C 0 0 0 0 0 0 0.9849 -4.2466 -0.6100 C 0 0 0 0 0 0 -0.3951 -4.2047 -0.8705 C 0 0 0 0 0 0 -1.0335 -2.9651 -1.0621 C 0 0 0 0 0 0 -0.3093 -1.7505 -0.9909 C 0 0 0 0 0 0 -1.0519 -0.4603 -1.2251 C 0 0 0 0 0 0 -0.6142 0.4275 -1.9553 O 0 0 0 0 0 0 -2.2059 -0.3411 -0.5674 N 0 0 0 0 0 0 -3.0663 0.8276 -0.6388 C 0 0 0 0 0 0 -4.3060 0.5982 0.2209 C 0 0 0 0 0 0 -4.4863 -0.4576 0.8327 O 0 0 0 0 0 0 -5.1328 1.6479 0.2207 O 0 0 0 0 0 0 -6.3295 1.5803 0.9763 C 0 0 0 0 0 0 1.5952 -1.5442 2.3736 Cl 0 0 0 0 0 0 3.6975 4.0618 -0.2673 H 0 0 0 0 0 0 1.9633 4.3877 -0.3777 H 0 0 0 0 0 0 2.8365 4.7446 1.1133 H 0 0 0 0 0 0 2.4628 3.1860 2.8659 H 0 0 0 0 0 0 1.9922 0.8937 3.6693 H 0 0 0 0 0 0 1.9031 -0.2369 -1.5373 H 0 0 0 0 0 0 2.7811 -3.0927 -0.3363 H 0 0 0 0 0 0 1.4823 -5.1937 -0.4623 H 0 0 0 0 0 0 -0.9624 -5.1226 -0.9287 H 0 0 0 0 0 0 -2.0917 -2.9532 -1.2796 H 0 0 0 0 0 0 -2.5099 -1.0851 0.0456 H 0 0 0 0 0 0 -2.5288 1.7075 -0.2841 H 0 0 0 0 0 0 -3.3630 1.0103 -1.6721 H 0 0 0 0 0 0 -6.9618 0.7612 0.6310 H 0 0 0 0 0 0 -6.1131 1.4296 2.0349 H 0 0 0 0 0 0 -6.8888 2.5099 0.8718 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 24 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 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 > ZINC03814532 > 3 > CORINA 3.44 0027 09.01.2008 > 0.98 > 7.69444 > 0.000117189 > 1 $$$$ ZINC00840871 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.4941 -4.5400 0.1648 C 0 0 0 0 0 0 -0.2947 -2.9849 -0.3431 S 0 0 0 0 0 0 -1.7324 -3.0574 -0.0653 O 0 0 0 0 0 0 0.2087 -2.5903 -1.6644 O 0 0 0 0 0 0 0.3362 -1.8510 0.7821 N 0 0 0 0 0 0 1.2654 -0.9068 0.5524 C 0 0 0 0 0 0 2.4463 -1.2110 -0.1630 C 0 0 0 0 0 0 3.4035 -0.2093 -0.4175 C 0 0 0 0 0 0 3.1787 1.0984 0.0513 C 0 0 0 0 0 0 2.0144 1.4137 0.7720 C 0 0 0 0 0 0 1.0597 0.4119 1.0262 C 0 0 0 0 0 0 -0.3924 0.8386 1.9410 S 0 0 0 0 0 0 -1.6344 0.7722 0.6834 C 0 0 0 0 0 0 -1.5145 1.5914 -0.4578 C 0 0 0 0 0 0 -2.4857 1.5264 -1.4759 C 0 0 0 0 0 0 -3.5786 0.6471 -1.3520 C 0 0 0 0 0 0 -3.7064 -0.1619 -0.2071 C 0 0 0 0 0 0 -2.7404 -0.0992 0.8155 C 0 0 0 0 0 0 -2.9280 -1.0950 2.2172 Cl 0 0 0 0 0 0 -4.7645 0.5693 -2.6012 Cl 0 0 0 0 0 0 4.3616 2.3955 -0.2783 S 0 0 0 0 0 0 4.5870 3.1743 0.9452 O 0 0 0 0 0 0 5.4771 1.8311 -1.0481 O 0 0 0 0 0 0 3.5110 3.4018 -1.3495 N 0 0 0 0 0 0 0.2089 -4.7651 1.1902 H 0 0 0 0 0 0 0.1416 -5.3303 -0.4953 H 0 0 0 0 0 0 1.5733 -4.4428 0.0803 H 0 0 0 0 0 0 -0.3841 -1.5311 1.4178 H 0 0 0 0 0 0 2.6206 -2.2099 -0.5349 H 0 0 0 0 0 0 4.3027 -0.4375 -0.9717 H 0 0 0 0 0 0 1.8674 2.4236 1.1264 H 0 0 0 0 0 0 -0.6773 2.2659 -0.5581 H 0 0 0 0 0 0 -2.3935 2.1482 -2.3545 H 0 0 0 0 0 0 -4.5442 -0.8365 -0.1133 H 0 0 0 0 0 0 3.5209 2.9743 -2.2729 H 0 0 0 0 0 0 3.9815 4.3043 -1.3720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00840871 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -95.102 > 0.000138139 > 1 $$$$ ZINC03814770 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -5.3310 -3.8780 -0.6115 C 0 0 0 0 0 0 -4.9528 -2.5316 0.0105 C 0 0 0 0 0 0 -3.5606 -2.3230 -0.1515 O 0 0 0 0 0 0 -2.9931 -1.2060 0.3394 C 0 0 0 0 0 0 -3.6254 -0.3485 0.9572 O 0 0 0 0 0 0 -1.5161 -1.1710 0.1194 C 0 0 0 0 0 0 -0.8464 0.0060 -0.0527 C 0 0 0 0 0 0 -1.5058 1.3255 -0.1428 C 0 0 0 0 0 0 -1.2762 2.3003 0.8522 C 0 0 0 0 0 0 -1.8821 3.5689 0.7603 C 0 0 0 0 0 0 -2.7143 3.8746 -0.3322 C 0 0 0 0 0 0 -2.9380 2.9135 -1.3351 C 0 0 0 0 0 0 -2.3323 1.6449 -1.2436 C 0 0 0 0 0 0 -3.2937 5.0943 -0.4216 F 0 0 0 0 0 0 0.6213 0.0373 -0.1810 C 0 0 0 0 0 0 1.4462 -0.2603 0.9276 C 0 0 0 0 0 0 2.8492 -0.2065 0.8061 C 0 0 0 0 0 0 3.4278 0.1467 -0.4279 C 0 0 0 0 0 0 2.6168 0.4663 -1.5333 C 0 0 0 0 0 0 1.2141 0.4115 -1.4073 C 0 0 0 0 0 0 5.2079 0.2721 -0.5701 S 0 0 0 0 0 0 5.8159 -0.5660 0.4724 O 0 0 0 0 0 0 5.5731 0.0866 -1.9811 O 0 0 0 0 0 0 5.5639 2.0057 -0.1438 C 0 0 0 0 0 0 -0.8271 -2.5441 0.1323 C 0 0 0 0 0 0 -0.8489 -3.2094 1.5172 C 0 0 0 0 0 0 -0.1542 -4.4353 1.4453 O 0 0 0 0 0 0 -6.3983 -4.0700 -0.5017 H 0 0 0 0 0 0 -5.0948 -3.8980 -1.6756 H 0 0 0 0 0 0 -4.7922 -4.6958 -0.1323 H 0 0 0 0 0 0 -5.2092 -2.5216 1.0710 H 0 0 0 0 0 0 -5.5069 -1.7237 -0.4698 H 0 0 0 0 0 0 -0.6389 2.0733 1.6942 H 0 0 0 0 0 0 -1.7121 4.3105 1.5264 H 0 0 0 0 0 0 -3.5755 3.1537 -2.1727 H 0 0 0 0 0 0 -2.5080 0.9139 -2.0192 H 0 0 0 0 0 0 1.0030 -0.5323 1.8745 H 0 0 0 0 0 0 3.4856 -0.4394 1.6480 H 0 0 0 0 0 0 3.0761 0.7461 -2.4707 H 0 0 0 0 0 0 0.5913 0.6551 -2.2563 H 0 0 0 0 0 0 5.2231 2.1970 0.8710 H 0 0 0 0 0 0 6.6392 2.1559 -0.2109 H 0 0 0 0 0 0 5.0521 2.6553 -0.8501 H 0 0 0 0 0 0 -1.3000 -3.1990 -0.6008 H 0 0 0 0 0 0 0.2040 -2.4700 -0.2096 H 0 0 0 0 0 0 -0.3744 -2.5687 2.2616 H 0 0 0 0 0 0 -1.8703 -3.3991 1.8507 H 0 0 0 0 0 0 -0.1680 -4.8535 2.2941 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 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 25 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 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 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 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03814770 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -6.67722 > 0.00011411 > 1 $$$$ ZINC03814807 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.1067 -0.6560 0.9972 C 0 0 0 0 0 0 -4.3309 0.3380 -0.3156 S 0 0 0 0 0 0 -4.3879 1.7432 0.1097 O 0 0 0 0 0 0 -4.9324 -0.0775 -1.5902 O 0 0 0 0 0 0 -2.6190 -0.1854 -0.3032 C 0 0 0 0 0 0 -2.2162 -1.2720 -1.1041 C 0 0 0 0 0 0 -0.8765 -1.7089 -1.0642 C 0 0 0 0 0 0 0.0507 -1.0617 -0.2206 C 0 0 0 0 0 0 -0.3629 0.0161 0.5925 C 0 0 0 0 0 0 -1.7016 0.4548 0.5527 C 0 0 0 0 0 0 1.4424 -1.5322 -0.1977 C 0 0 0 0 0 0 2.6435 -0.9459 0.0014 C 0 0 0 0 0 0 3.2861 -2.1298 0.0945 C 0 0 0 0 0 0 4.5499 -2.5563 0.2522 C 0 0 0 0 0 0 2.0095 -2.9278 -0.0553 C 0 0 0 0 0 0 3.0909 0.4626 0.0753 C 0 0 0 0 0 0 4.2981 0.8019 0.7254 C 0 0 0 0 0 0 4.7207 2.1443 0.7900 C 0 0 0 0 0 0 3.9427 3.1584 0.2002 C 0 0 0 0 0 0 2.7418 2.8281 -0.4553 C 0 0 0 0 0 0 2.3189 1.4862 -0.5181 C 0 0 0 0 0 0 -4.6195 -0.4325 1.9435 H 0 0 0 0 0 0 -6.1597 -0.3873 1.0470 H 0 0 0 0 0 0 -5.0017 -1.7100 0.7506 H 0 0 0 0 0 0 -2.9350 -1.7561 -1.7499 H 0 0 0 0 0 0 -0.5619 -2.5350 -1.6860 H 0 0 0 0 0 0 0.3423 0.5061 1.2493 H 0 0 0 0 0 0 -2.0291 1.2809 1.1678 H 0 0 0 0 0 0 5.3806 -1.8723 0.3272 H 0 0 0 0 0 0 4.7733 -3.6122 0.2906 H 0 0 0 0 0 0 1.9208 -3.5733 -0.9296 H 0 0 0 0 0 0 1.6915 -3.4855 0.8263 H 0 0 0 0 0 0 4.8980 0.0445 1.2037 H 0 0 0 0 0 0 5.6412 2.3962 1.2963 H 0 0 0 0 0 0 4.2676 4.1878 0.2484 H 0 0 0 0 0 0 2.1463 3.6030 -0.9160 H 0 0 0 0 0 0 1.4073 1.2491 -1.0459 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 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 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 > ZINC03814807 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -0.985698 > 9.89858e-05 > 1 $$$$ ZINC03814801 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.2779 -1.5705 -1.7440 C 0 0 0 0 0 0 3.4119 -1.6145 -0.4843 C 0 0 0 0 0 0 2.4357 -0.4326 -0.3478 C 0 0 0 0 0 0 1.3233 -1.1931 -0.4910 C 0 0 0 0 0 0 2.1054 -2.4041 -0.6972 C 0 0 0 0 0 0 1.7822 -3.5694 -0.9166 O 0 0 0 0 0 0 -0.1270 -0.9212 -0.4751 C 0 0 0 0 0 0 -1.0377 -1.9689 -0.2085 C 0 0 0 0 0 0 -2.4239 -1.7143 -0.1853 C 0 0 0 0 0 0 -2.8979 -0.4125 -0.4363 C 0 0 0 0 0 0 -1.9988 0.6400 -0.6941 C 0 0 0 0 0 0 -0.6132 0.3836 -0.7191 C 0 0 0 0 0 0 -4.6546 -0.0770 -0.3530 S 0 0 0 0 0 0 -5.3785 -1.3222 -0.6427 O 0 0 0 0 0 0 -4.9304 1.1408 -1.1275 O 0 0 0 0 0 0 -4.9457 0.3211 1.3992 C 0 0 0 0 0 0 2.6268 0.9026 0.2395 C 0 0 0 0 0 0 3.6543 1.7326 -0.2527 C 0 0 0 0 0 0 3.8481 3.0157 0.2953 C 0 0 0 0 0 0 3.0163 3.4708 1.3370 C 0 0 0 0 0 0 1.9907 2.6421 1.8320 C 0 0 0 0 0 0 1.7956 1.3589 1.2849 C 0 0 0 0 0 0 4.1606 -1.9493 0.8059 C 0 0 0 0 0 0 5.0042 -0.7597 -1.7007 H 0 0 0 0 0 0 4.8351 -2.4993 -1.8710 H 0 0 0 0 0 0 3.6820 -1.4271 -2.6470 H 0 0 0 0 0 0 -0.6806 -2.9731 -0.0246 H 0 0 0 0 0 0 -3.1267 -2.5109 0.0140 H 0 0 0 0 0 0 -2.3784 1.6343 -0.8821 H 0 0 0 0 0 0 0.0700 1.1927 -0.9356 H 0 0 0 0 0 0 -4.6665 -0.5366 2.0068 H 0 0 0 0 0 0 -4.3522 1.1920 1.6667 H 0 0 0 0 0 0 -6.0044 0.5379 1.5245 H 0 0 0 0 0 0 4.2932 1.3940 -1.0547 H 0 0 0 0 0 0 4.6345 3.6519 -0.0845 H 0 0 0 0 0 0 3.1660 4.4553 1.7569 H 0 0 0 0 0 0 1.3550 2.9902 2.6333 H 0 0 0 0 0 0 1.0113 0.7271 1.6761 H 0 0 0 0 0 0 3.4779 -2.1447 1.6342 H 0 0 0 0 0 0 4.7828 -2.8364 0.6845 H 0 0 0 0 0 0 4.8115 -1.1291 1.1096 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 5 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 22 2 0 0 0 17 18 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 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03814801 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2.10395 > 0.000115 > 1 $$$$ ZINC03814800 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.9738 3.2608 -1.6800 C 0 0 0 0 0 0 2.0085 2.4846 -0.3627 C 0 0 0 0 0 0 1.3205 1.1087 -0.4194 C 0 0 0 0 0 0 2.4670 0.4077 -0.2446 C 0 0 0 0 0 0 3.2764 1.6180 -0.2287 C 0 0 0 0 0 0 4.4861 1.8049 -0.1173 O 0 0 0 0 0 0 2.7981 -1.0258 -0.1409 C 0 0 0 0 0 0 1.9368 -2.0023 -0.6883 C 0 0 0 0 0 0 2.2509 -3.3703 -0.5708 C 0 0 0 0 0 0 3.4274 -3.7692 0.0920 C 0 0 0 0 0 0 4.2914 -2.7992 0.6358 C 0 0 0 0 0 0 3.9782 -1.4307 0.5202 C 0 0 0 0 0 0 -0.0870 0.7309 -0.2135 C 0 0 0 0 0 0 -0.4391 -0.2563 0.7339 C 0 0 0 0 0 0 -1.7909 -0.6127 0.9120 C 0 0 0 0 0 0 -2.7849 0.0160 0.1376 C 0 0 0 0 0 0 -2.4424 1.0111 -0.7985 C 0 0 0 0 0 0 -1.0898 1.3654 -0.9769 C 0 0 0 0 0 0 -4.5060 -0.4029 0.3968 S 0 0 0 0 0 0 -4.5725 -1.7687 0.9342 O 0 0 0 0 0 0 -5.2557 -0.0432 -0.8145 O 0 0 0 0 0 0 -5.0430 0.7260 1.7200 C 0 0 0 0 0 0 1.6584 3.3016 0.8812 C 0 0 0 0 0 0 0.9669 3.6014 -1.9179 H 0 0 0 0 0 0 2.6122 4.1437 -1.6328 H 0 0 0 0 0 0 2.3218 2.6580 -2.5206 H 0 0 0 0 0 0 1.0356 -1.7100 -1.2075 H 0 0 0 0 0 0 1.5899 -4.1138 -0.9925 H 0 0 0 0 0 0 3.6693 -4.8187 0.1802 H 0 0 0 0 0 0 5.1966 -3.1035 1.1411 H 0 0 0 0 0 0 4.6503 -0.6955 0.9407 H 0 0 0 0 0 0 0.3214 -0.7433 1.3282 H 0 0 0 0 0 0 -2.0711 -1.3695 1.6310 H 0 0 0 0 0 0 -3.2186 1.4868 -1.3811 H 0 0 0 0 0 0 -0.8285 2.1176 -1.7064 H 0 0 0 0 0 0 -4.4424 0.5410 2.6075 H 0 0 0 0 0 0 -4.9219 1.7519 1.3803 H 0 0 0 0 0 0 -6.0911 0.5244 1.9309 H 0 0 0 0 0 0 1.8719 2.7545 1.8008 H 0 0 0 0 0 0 2.2297 4.2296 0.9188 H 0 0 0 0 0 0 0.6007 3.5646 0.8978 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 5 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 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 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 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 23 41 1 0 0 0 M END > ZINC03814800 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2.19071 > 8.32601e-05 > 1 $$$$ ZINC03775137 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.9150 2.9543 0.5986 C 0 0 0 0 0 0 3.0906 2.1198 -0.6747 C 0 0 0 0 0 0 3.0137 0.6303 -0.3959 C 0 0 0 0 0 0 4.1858 -0.1342 -0.2311 C 0 0 0 0 0 0 4.0941 -1.5147 0.0377 C 0 0 0 0 0 0 2.8326 -2.1372 0.1507 C 0 0 0 0 0 0 1.6361 -1.3993 -0.0089 C 0 0 0 0 0 0 1.7600 -0.0039 -0.2907 C 0 0 0 0 0 0 0.4672 0.4626 -0.3868 N 0 0 0 0 0 0 -0.4417 -0.5498 -0.1960 C 0 0 0 0 0 0 0.2328 -1.7033 0.0728 C 0 0 0 0 0 0 -0.5069 -2.9494 0.4115 C 0 0 0 0 0 0 -1.9193 -2.5606 0.8958 C 0 0 0 0 0 0 -2.5283 -1.6586 -0.0363 O 0 0 0 0 0 0 -1.9350 -0.3471 -0.2020 C 0 0 2 0 0 0 -2.4163 0.0858 -1.6095 C 0 0 0 0 0 0 -3.9408 0.2227 -1.7591 C 0 0 0 0 0 0 -2.4292 0.5922 0.9412 C 0 0 0 0 0 0 -2.0635 2.0890 0.8548 C 0 0 0 0 0 0 -1.1778 2.4841 0.0586 O 0 0 0 0 0 0 -2.6892 2.8422 1.6307 O 0 5 0 0 0 0 1.9391 2.7691 1.0520 H 0 0 0 0 0 0 3.6790 2.7165 1.3383 H 0 0 0 0 0 0 2.9745 4.0199 0.3786 H 0 0 0 0 0 0 4.0430 2.3555 -1.1494 H 0 0 0 0 0 0 2.3141 2.3847 -1.3945 H 0 0 0 0 0 0 5.1546 0.3380 -0.3047 H 0 0 0 0 0 0 4.9950 -2.0963 0.1673 H 0 0 0 0 0 0 2.7667 -3.1907 0.3700 H 0 0 0 0 0 0 0.1030 1.4322 -0.3853 H 0 0 0 0 0 0 -0.5817 -3.5857 -0.4701 H 0 0 0 0 0 0 0.0152 -3.5197 1.1792 H 0 0 0 0 0 0 -2.5413 -3.4496 0.9967 H 0 0 0 0 0 0 -1.8738 -2.0940 1.8806 H 0 0 0 0 0 0 -1.9470 1.0284 -1.8919 H 0 0 0 0 0 0 -2.0599 -0.6447 -2.3356 H 0 0 0 0 0 0 -4.3254 1.0274 -1.1321 H 0 0 0 0 0 0 -4.2071 0.4558 -2.7891 H 0 0 0 0 0 0 -4.4512 -0.6983 -1.4785 H 0 0 0 0 0 0 -3.5138 0.5354 1.0134 H 0 0 0 0 0 0 -2.0503 0.2360 1.8971 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 25 1 0 0 0 2 26 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 29 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 1 21 -1 M END > ZINC03775137 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 15_S_14_10_18_16 > -17.7271 > 9.28742e-05 > 1 $$$$ ZINC03814789 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.3054 -3.2613 0.8524 C 0 0 0 0 0 0 -3.2214 -2.5769 -0.5162 C 0 0 0 0 0 0 -3.1853 -1.0648 -0.3955 C 0 0 0 0 0 0 -4.3810 -0.3203 -0.4337 C 0 0 0 0 0 0 -4.3399 1.0832 -0.3246 C 0 0 0 0 0 0 -3.1063 1.7501 -0.1751 C 0 0 0 0 0 0 -1.8863 1.0348 -0.1280 C 0 0 0 0 0 0 -1.9592 -0.3865 -0.2423 C 0 0 0 0 0 0 -0.6565 -0.8332 -0.1635 N 0 0 0 0 0 0 0.2182 0.2281 -0.0138 C 0 0 0 0 0 0 -0.5011 1.3906 0.0158 C 0 0 0 0 0 0 0.1780 2.6628 0.1610 C 0 0 0 0 0 0 -0.3686 3.7668 0.1901 O 0 0 0 0 0 0 1.7032 2.5515 0.3349 C 0 0 0 0 0 0 2.2279 1.3672 -0.2825 O 0 0 0 0 0 0 1.7103 0.0885 0.1270 C 0 0 1 0 0 0 2.1070 -0.1849 1.6065 C 0 0 0 0 0 0 1.6733 -1.5520 2.1635 C 0 0 0 0 0 0 2.2450 -0.9855 -0.8657 C 0 0 0 0 0 0 3.7294 -1.3606 -0.7574 C 0 0 0 0 0 0 4.5737 -0.4764 -0.4989 O 0 0 0 0 0 0 3.9947 -2.5696 -0.9412 O 0 5 0 0 0 0 -2.4445 -3.0060 1.4714 H 0 0 0 0 0 0 -4.2041 -2.9569 1.3893 H 0 0 0 0 0 0 -3.3292 -4.3458 0.7457 H 0 0 0 0 0 0 -4.0730 -2.8687 -1.1316 H 0 0 0 0 0 0 -2.3328 -2.9168 -1.0500 H 0 0 0 0 0 0 -5.3310 -0.8224 -0.5473 H 0 0 0 0 0 0 -5.2574 1.6531 -0.3567 H 0 0 0 0 0 0 -3.0767 2.8269 -0.0935 H 0 0 0 0 0 0 -0.3308 -1.7863 -0.2260 H 0 0 0 0 0 0 2.1761 3.4193 -0.1242 H 0 0 0 0 0 0 1.9541 2.5761 1.3943 H 0 0 0 0 0 0 3.1896 -0.0976 1.7083 H 0 0 0 0 0 0 1.6909 0.5846 2.2541 H 0 0 0 0 0 0 0.5907 -1.6691 2.1486 H 0 0 0 0 0 0 2.1147 -2.3694 1.5921 H 0 0 0 0 0 0 2.0046 -1.6653 3.1951 H 0 0 0 0 0 0 1.6912 -1.9146 -0.7437 H 0 0 0 0 0 0 2.0651 -0.6600 -1.8892 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 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 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 1 22 -1 M END > ZINC03814789 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 16_R_15_10_19_17 > 9.91262 > 9.60978e-05 > 1 $$$$ ZINC03814790 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.5740 -2.6682 -1.5113 C 0 0 0 0 0 0 3.2730 -2.1866 -0.0881 C 0 0 0 0 0 0 3.0289 -0.6901 -0.0315 C 0 0 0 0 0 0 4.1070 0.2054 0.1110 C 0 0 0 0 0 0 3.8649 1.5910 0.1854 C 0 0 0 0 0 0 2.5454 2.0865 0.1276 C 0 0 0 0 0 0 1.4384 1.2162 -0.0213 C 0 0 0 0 0 0 1.7170 -0.1810 -0.1119 C 0 0 0 0 0 0 0.4920 -0.7938 -0.2603 N 0 0 0 0 0 0 -0.5276 0.1378 -0.2662 C 0 0 0 0 0 0 0.0095 1.3845 -0.0725 C 0 0 0 0 0 0 -0.8296 2.5662 0.0608 C 0 0 0 0 0 0 -0.4182 3.7244 0.1400 O 0 0 0 0 0 0 -2.3491 2.3206 0.0791 C 0 0 0 0 0 0 -2.7607 0.8573 0.3895 C 0 0 0 0 0 0 -1.9849 -0.1980 -0.4416 C 0 0 1 0 0 0 -2.3075 -0.0473 -1.9571 C 0 0 0 0 0 0 -3.7794 -0.2383 -2.3664 C 0 0 0 0 0 0 -2.3761 -1.6513 -0.0173 C 0 0 0 0 0 0 -1.7640 -2.1701 1.2836 C 0 0 0 0 0 0 -2.3632 -1.9129 2.3483 O 0 0 0 0 0 0 -0.7112 -2.8403 1.1629 O 0 5 0 0 0 0 3.7413 -3.7450 -1.5291 H 0 0 0 0 0 0 2.7384 -2.4496 -2.1771 H 0 0 0 0 0 0 4.4617 -2.1804 -1.9136 H 0 0 0 0 0 0 2.3984 -2.7093 0.3053 H 0 0 0 0 0 0 4.0982 -2.4401 0.5777 H 0 0 0 0 0 0 5.1179 -0.1704 0.1708 H 0 0 0 0 0 0 4.6915 2.2761 0.3031 H 0 0 0 0 0 0 2.3597 3.1470 0.2082 H 0 0 0 0 0 0 0.2726 -1.7694 -0.0164 H 0 0 0 0 0 0 -2.7969 2.9898 0.8127 H 0 0 0 0 0 0 -2.7416 2.6154 -0.8928 H 0 0 0 0 0 0 -2.5632 0.6733 1.4476 H 0 0 0 0 0 0 -3.8364 0.7328 0.2789 H 0 0 0 0 0 0 -1.9808 0.9307 -2.3104 H 0 0 0 0 0 0 -1.6983 -0.7611 -2.5137 H 0 0 0 0 0 0 -3.8894 -0.1352 -3.4455 H 0 0 0 0 0 0 -4.1479 -1.2281 -2.0979 H 0 0 0 0 0 0 -4.4294 0.5023 -1.9024 H 0 0 0 0 0 0 -3.4574 -1.7526 0.0620 H 0 0 0 0 0 0 -2.0666 -2.3533 -0.7914 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 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 15 35 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 1 22 -1 M END > ZINC03814790 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 16_R_10_19_15_17 > -15.0262 > 6.60339e-05 > 1 $$$$ ZINC03814517 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.9986 1.4224 -0.3573 C 0 0 0 0 0 0 -5.6115 0.8956 -0.2080 C 0 0 0 0 0 0 -4.4131 1.5456 -0.3556 C 0 0 0 0 0 0 -3.3768 0.5826 -0.1018 C 0 0 0 0 0 0 -1.9638 0.6170 -0.0931 C 0 0 0 0 0 0 -1.1876 -0.5280 0.2001 C 0 0 0 0 0 0 -1.8481 -1.7420 0.4926 C 0 0 0 0 0 0 -3.2540 -1.8140 0.4943 C 0 0 0 0 0 0 -3.9994 -0.6614 0.1996 C 0 0 0 0 0 0 -5.3574 -0.4249 0.1249 N 0 0 0 0 0 0 0.2851 -0.4532 0.1990 C 0 0 0 0 0 0 0.9548 0.6348 0.8012 C 0 0 0 0 0 0 2.3610 0.7100 0.7992 C 0 0 0 0 0 0 3.1317 -0.3025 0.1886 C 0 0 0 0 0 0 2.4692 -1.3910 -0.4161 C 0 0 0 0 0 0 1.0623 -1.4634 -0.4097 C 0 0 0 0 0 0 4.6618 -0.2491 0.2052 C 0 0 2 0 0 0 5.2252 -0.3115 1.6376 C 0 0 0 0 0 0 5.1600 1.0057 -0.5403 C 0 0 0 0 0 0 5.3358 2.0523 0.1259 O 0 0 0 0 0 0 5.3971 0.8821 -1.7622 O 0 5 0 0 0 0 -7.5581 1.3168 0.5724 H 0 0 0 0 0 0 -6.9866 2.4806 -0.6205 H 0 0 0 0 0 0 -7.5353 0.8901 -1.1429 H 0 0 0 0 0 0 -4.2566 2.5826 -0.6134 H 0 0 0 0 0 0 -1.4629 1.5434 -0.3299 H 0 0 0 0 0 0 -1.2655 -2.6217 0.7264 H 0 0 0 0 0 0 -3.7460 -2.7460 0.7218 H 0 0 0 0 0 0 -6.0779 -1.1107 0.2857 H 0 0 0 0 0 0 0.3915 1.4239 1.2750 H 0 0 0 0 0 0 2.8601 1.5549 1.2542 H 0 0 0 0 0 0 3.0441 -2.1685 -0.8964 H 0 0 0 0 0 0 0.5784 -2.2979 -0.8931 H 0 0 0 0 0 0 5.0472 -1.1067 -0.3461 H 0 0 0 0 0 0 6.3139 -0.2619 1.6222 H 0 0 0 0 0 0 4.8701 0.5250 2.2396 H 0 0 0 0 0 0 4.9323 -1.2354 2.1330 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 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 1 21 -1 M END > ZINC03814517 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 17_S_19_14_18_34 > 10.9398 > 0.00010614 > 1 $$$$ ZINC03814651 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.6436 -0.7556 0.9236 C 0 0 0 0 0 0 -3.8426 -2.1498 0.8757 C 0 0 0 0 0 0 -3.1580 -2.9281 -0.0766 C 0 0 0 0 0 0 -2.2748 -2.3136 -0.9838 C 0 0 0 0 0 0 -2.0745 -0.9198 -0.9392 C 0 0 0 0 0 0 -2.7553 -0.1360 0.0190 C 0 0 0 0 0 0 -2.5567 1.3249 0.0844 C 0 0 0 0 0 0 -1.3852 1.9809 -0.0105 C 0 0 0 0 0 0 -1.5842 3.4783 0.0119 C 0 0 0 0 0 0 -3.1050 3.6856 0.0897 C 0 0 0 0 0 0 -3.7268 2.2802 0.1028 C 0 0 0 0 0 0 -0.0370 1.3816 0.0119 C 0 0 0 0 0 0 0.2877 0.3622 0.9360 C 0 0 0 0 0 0 1.5783 -0.2041 0.9407 C 0 0 0 0 0 0 2.5414 0.2530 0.0207 C 0 0 0 0 0 0 2.2303 1.2756 -0.8953 C 0 0 0 0 0 0 0.9389 1.8405 -0.8999 C 0 0 0 0 0 0 4.1908 -0.4435 0.0250 S 0 0 0 0 0 0 4.3660 -1.2353 1.2493 O 0 0 0 0 0 0 4.4889 -1.0034 -1.2989 O 0 0 0 0 0 0 5.1782 0.9271 0.2080 N 0 0 0 0 0 0 -3.3501 -4.2668 -0.1200 F 0 0 0 0 0 0 -4.1704 -0.1681 1.6611 H 0 0 0 0 0 0 -4.5194 -2.6273 1.5684 H 0 0 0 0 0 0 -1.7533 -2.9149 -1.7136 H 0 0 0 0 0 0 -1.3984 -0.4567 -1.6432 H 0 0 0 0 0 0 -1.1636 3.9371 -0.8832 H 0 0 0 0 0 0 -1.0841 3.9049 0.8823 H 0 0 0 0 0 0 -3.4657 4.2634 -0.7623 H 0 0 0 0 0 0 -3.3733 4.2358 0.9926 H 0 0 0 0 0 0 -4.3427 2.1239 0.9886 H 0 0 0 0 0 0 -4.3480 2.1161 -0.7786 H 0 0 0 0 0 0 -0.4508 0.0108 1.6425 H 0 0 0 0 0 0 1.8326 -0.9862 1.6415 H 0 0 0 0 0 0 2.9864 1.6128 -1.5898 H 0 0 0 0 0 0 0.7003 2.6187 -1.6102 H 0 0 0 0 0 0 5.1243 1.2365 1.1756 H 0 0 0 0 0 0 6.1312 0.6604 -0.0288 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 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03814651 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 3.81425 > 7.35806e-05 > 1 $$$$ ZINC00022443 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.7607 -3.7617 -0.0251 C 0 0 0 0 0 0 3.4672 -2.5306 -0.1044 C 0 0 0 0 0 0 2.5508 -1.5151 -0.0933 C 0 0 0 0 0 0 1.2849 -2.0887 0.0197 N 0 0 0 0 0 0 1.4294 -3.4659 0.0470 C 0 0 0 0 0 0 0.0417 -1.4240 0.1067 C 0 0 0 0 0 0 -0.1903 -0.4790 1.1306 C 0 0 0 0 0 0 -1.4317 0.1841 1.2121 C 0 0 0 0 0 0 -2.4371 -0.1049 0.2687 C 0 0 0 0 0 0 -2.2176 -1.0550 -0.7473 C 0 0 0 0 0 0 -0.9751 -1.7160 -0.8283 C 0 0 0 0 0 0 -4.0254 0.7164 0.3655 S 0 0 0 0 0 0 -4.1143 1.4197 1.6514 O 0 0 0 0 0 0 -4.3000 1.4001 -0.9040 O 0 0 0 0 0 0 -5.1147 -0.5835 0.4653 N 0 0 0 0 0 0 2.7571 -0.0711 -0.1662 C 0 0 0 0 0 0 3.6636 0.5526 0.7174 C 0 0 0 0 0 0 3.8774 1.9441 0.6606 C 0 0 0 0 0 0 3.1895 2.7238 -0.2869 C 0 0 0 0 0 0 2.2911 2.1111 -1.1793 C 0 0 0 0 0 0 2.0798 0.7195 -1.1215 C 0 0 0 0 0 0 3.3936 4.0604 -0.3411 F 0 0 0 0 0 0 3.1831 -4.7564 -0.0181 H 0 0 0 0 0 0 4.5373 -2.3992 -0.1757 H 0 0 0 0 0 0 0.5668 -4.1118 0.1288 H 0 0 0 0 0 0 0.5873 -0.2587 1.8481 H 0 0 0 0 0 0 -1.6151 0.9131 1.9882 H 0 0 0 0 0 0 -3.0046 -1.2623 -1.4581 H 0 0 0 0 0 0 -0.7986 -2.4394 -1.6115 H 0 0 0 0 0 0 -5.0814 -0.9611 1.4094 H 0 0 0 0 0 0 -6.0455 -0.2285 0.2567 H 0 0 0 0 0 0 4.1953 -0.0398 1.4479 H 0 0 0 0 0 0 4.5691 2.4171 1.3416 H 0 0 0 0 0 0 1.7680 2.7116 -1.9086 H 0 0 0 0 0 0 1.3938 0.2568 -1.8160 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00022443 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -10.7145 > 0.000108396 > 1 $$$$ ZINC03814551 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 5.1538 -0.9630 0.0195 C 0 0 0 0 0 0 3.7789 -1.5307 0.1764 C 0 0 0 0 0 0 3.3837 -2.8219 0.3890 C 0 0 0 0 0 0 1.9643 -2.8444 0.4374 C 0 0 0 0 0 0 1.5183 -1.5640 0.2696 C 0 0 0 0 0 0 2.6329 -0.7447 0.0996 N 0 0 0 0 0 0 2.6166 0.6494 -0.1347 C 0 0 0 0 0 0 2.0978 1.1553 -1.3444 C 0 0 0 0 0 0 2.0709 2.5450 -1.5730 C 0 0 0 0 0 0 2.5651 3.4298 -0.5941 C 0 0 0 0 0 0 3.0858 2.9256 0.6142 C 0 0 0 0 0 0 3.1116 1.5359 0.8444 C 0 0 0 0 0 0 0.1525 -1.0474 0.2337 C 0 0 0 0 0 0 -0.2508 0.0188 1.0698 C 0 0 0 0 0 0 -1.5713 0.5084 1.0210 C 0 0 0 0 0 0 -2.4944 -0.0714 0.1310 C 0 0 0 0 0 0 -2.1145 -1.1483 -0.6919 C 0 0 0 0 0 0 -0.7917 -1.6320 -0.6386 C 0 0 0 0 0 0 -4.1861 0.5126 0.1030 S 0 0 0 0 0 0 -4.2053 1.9011 0.5835 O 0 0 0 0 0 0 -4.7730 0.1696 -1.1997 O 0 0 0 0 0 0 -5.0248 -0.5048 1.3580 C 0 0 0 0 0 0 5.2194 -0.3314 -0.8670 H 0 0 0 0 0 0 5.4292 -0.3630 0.8866 H 0 0 0 0 0 0 5.8928 -1.7574 -0.0846 H 0 0 0 0 0 0 4.0473 -3.6689 0.4901 H 0 0 0 0 0 0 1.3328 -3.7081 0.5863 H 0 0 0 0 0 0 1.7149 0.4750 -2.0913 H 0 0 0 0 0 0 1.6684 2.9314 -2.4983 H 0 0 0 0 0 0 2.5422 4.4960 -0.7698 H 0 0 0 0 0 0 3.4627 3.6046 1.3653 H 0 0 0 0 0 0 3.5047 1.1468 1.7723 H 0 0 0 0 0 0 0.4585 0.4670 1.7505 H 0 0 0 0 0 0 -1.8789 1.3283 1.6541 H 0 0 0 0 0 0 -2.8366 -1.5897 -1.3639 H 0 0 0 0 0 0 -0.4953 -2.4515 -1.2777 H 0 0 0 0 0 0 -4.5510 -0.3364 2.3223 H 0 0 0 0 0 0 -6.0688 -0.2018 1.3966 H 0 0 0 0 0 0 -4.9497 -1.5511 1.0712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03814551 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -9.87344 > 5.27571e-05 > 1 $$$$ ZINC00007588 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.0921 -2.5598 0.1417 C 0 0 0 0 0 0 3.8368 -1.7611 0.0912 C 0 0 0 0 0 0 3.8206 -0.4315 0.0086 N 0 0 0 0 0 0 2.5297 0.1145 -0.0353 C 0 0 0 0 0 0 1.5533 -0.8601 0.0448 C 0 0 0 0 0 0 2.2330 -2.4674 0.1369 S 0 0 0 0 0 0 0.0992 -0.7297 0.0894 C 0 0 0 0 0 0 -0.7218 -1.5410 -0.7274 C 0 0 0 0 0 0 -2.1244 -1.4090 -0.6898 C 0 0 0 0 0 0 -2.7118 -0.4591 0.1655 C 0 0 0 0 0 0 -1.9103 0.3524 0.9894 C 0 0 0 0 0 0 -0.5085 0.2149 0.9483 C 0 0 0 0 0 0 -4.4954 -0.3122 0.2171 S 0 0 0 0 0 0 -4.9995 0.0059 -1.1245 O 0 0 0 0 0 0 -4.8697 0.4930 1.3869 O 0 0 0 0 0 0 -4.9945 -1.8995 0.5615 N 0 0 0 0 0 0 2.3871 1.5713 -0.1602 C 0 0 0 0 0 0 1.3767 2.1320 -0.9729 C 0 0 0 0 0 0 1.2366 3.5296 -1.0801 C 0 0 0 0 0 0 2.1108 4.3806 -0.3776 C 0 0 0 0 0 0 3.1258 3.8322 0.4293 C 0 0 0 0 0 0 3.2628 2.4340 0.5356 C 0 0 0 0 0 0 5.6334 -2.3433 1.0625 H 0 0 0 0 0 0 4.8663 -3.6255 0.1082 H 0 0 0 0 0 0 5.7277 -2.3087 -0.7075 H 0 0 0 0 0 0 -0.2772 -2.2657 -1.3944 H 0 0 0 0 0 0 -2.7571 -2.0240 -1.3135 H 0 0 0 0 0 0 -2.3725 1.0764 1.6449 H 0 0 0 0 0 0 0.1034 0.8431 1.5805 H 0 0 0 0 0 0 -4.8084 -2.0901 1.5433 H 0 0 0 0 0 0 -5.9913 -1.9635 0.3678 H 0 0 0 0 0 0 0.7050 1.4877 -1.5212 H 0 0 0 0 0 0 0.4596 3.9478 -1.7036 H 0 0 0 0 0 0 2.0053 5.4529 -0.4605 H 0 0 0 0 0 0 3.8011 4.4826 0.9661 H 0 0 0 0 0 0 4.0443 2.0178 1.1552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00007588 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -7.77688 > 0.000136169 > 1 $$$$ ZINC00006596 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.5326 1.5233 1.1538 C 0 0 0 0 0 0 -4.5009 0.2492 -0.1459 S 0 0 0 0 0 0 -5.3686 -0.8497 0.2988 O 0 0 0 0 0 0 -4.7526 0.9250 -1.4259 O 0 0 0 0 0 0 -2.8089 -0.3360 -0.1438 C 0 0 0 0 0 0 -1.8460 0.3097 -0.9412 C 0 0 0 0 0 0 -0.5078 -0.1309 -0.9118 C 0 0 0 0 0 0 -0.1212 -1.2091 -0.0823 C 0 0 0 0 0 0 -1.0996 -1.8394 0.7214 C 0 0 0 0 0 0 -2.4396 -1.4031 0.6960 C 0 0 0 0 0 0 1.2680 -1.6608 -0.0556 C 0 0 0 0 0 0 2.4562 -0.9699 -0.0013 C 0 0 0 0 0 0 3.5663 -1.8369 -0.0489 N 0 0 0 0 0 0 3.2773 -3.1042 -0.1195 N 0 0 0 0 0 0 1.6243 -3.3479 -0.1415 S 0 0 0 0 0 0 2.6915 0.4762 0.1066 C 0 0 0 0 0 0 3.7449 1.0830 -0.6143 C 0 0 0 0 0 0 3.9702 2.4710 -0.5199 C 0 0 0 0 0 0 3.1454 3.2643 0.2984 C 0 0 0 0 0 0 2.0969 2.6694 1.0238 C 0 0 0 0 0 0 1.8719 1.2815 0.9295 C 0 0 0 0 0 0 3.3593 4.5970 0.3884 F 0 0 0 0 0 0 -4.2634 1.0671 2.1036 H 0 0 0 0 0 0 -3.8320 2.3129 0.8927 H 0 0 0 0 0 0 -5.5423 1.9250 1.2072 H 0 0 0 0 0 0 -2.1430 1.1306 -1.5788 H 0 0 0 0 0 0 0.2226 0.3622 -1.5382 H 0 0 0 0 0 0 -0.8274 -2.6628 1.3668 H 0 0 0 0 0 0 -3.1888 -1.8857 1.3077 H 0 0 0 0 0 0 4.3849 0.4817 -1.2447 H 0 0 0 0 0 0 4.7761 2.9305 -1.0730 H 0 0 0 0 0 0 1.4701 3.2824 1.6544 H 0 0 0 0 0 0 1.0688 0.8355 1.4979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00006596 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -2.3461 > 6.31124e-05 > 1 $$$$ ZINC00007455 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.1125 1.0536 -0.9972 C 0 0 0 0 0 0 -4.3666 -0.0808 0.2154 S 0 0 0 0 0 0 -4.5216 -1.4443 -0.3090 O 0 0 0 0 0 0 -4.9068 0.2744 1.5349 O 0 0 0 0 0 0 -2.6256 0.3361 0.1913 C 0 0 0 0 0 0 -2.1313 1.3196 1.0698 C 0 0 0 0 0 0 -0.7666 1.6701 1.0300 C 0 0 0 0 0 0 0.0988 1.0427 0.1064 C 0 0 0 0 0 0 -0.4100 0.0690 -0.7838 C 0 0 0 0 0 0 -1.7737 -0.2838 -0.7425 C 0 0 0 0 0 0 1.5264 1.4149 0.0857 C 0 0 0 0 0 0 2.5828 0.5974 -0.0698 C 0 0 0 0 0 0 3.7819 1.4548 -0.1069 C 0 0 0 0 0 0 4.9481 1.0806 -0.2040 O 0 0 0 0 0 0 3.3920 2.7349 -0.0272 O 0 0 0 0 0 0 1.9898 2.8450 0.0769 C 0 0 0 0 0 0 2.5944 -0.8820 -0.0555 C 0 0 0 0 0 0 1.8151 -1.5997 0.8801 C 0 0 0 0 0 0 1.8154 -3.0081 0.8721 C 0 0 0 0 0 0 2.5967 -3.7076 -0.0673 C 0 0 0 0 0 0 3.3794 -2.9981 -0.9983 C 0 0 0 0 0 0 3.3782 -1.5897 -0.9934 C 0 0 0 0 0 0 -4.6663 0.8719 -1.9722 H 0 0 0 0 0 0 -6.1811 0.8527 -1.0340 H 0 0 0 0 0 0 -4.9370 2.0782 -0.6781 H 0 0 0 0 0 0 -2.8007 1.7879 1.7777 H 0 0 0 0 0 0 -0.3915 2.4114 1.7211 H 0 0 0 0 0 0 0.2409 -0.4174 -1.4971 H 0 0 0 0 0 0 -2.1692 -1.0336 -1.4130 H 0 0 0 0 0 0 1.5815 3.3795 -0.7812 H 0 0 0 0 0 0 1.7034 3.3613 0.9933 H 0 0 0 0 0 0 1.2139 -1.0756 1.6088 H 0 0 0 0 0 0 1.2170 -3.5520 1.5888 H 0 0 0 0 0 0 2.5989 -4.7882 -0.0712 H 0 0 0 0 0 0 3.9840 -3.5340 -1.7158 H 0 0 0 0 0 0 3.9858 -1.0561 -1.7108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00007455 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -0.854476 > 8.99188e-05 > 1 $$$$ ZINC00006694 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.3253 4.0045 -0.0102 C 0 0 0 0 0 0 -2.0130 2.6826 -0.0332 C 0 0 0 0 0 0 -1.5802 1.3866 -0.0264 C 0 0 0 0 0 0 -2.7680 0.5938 -0.0492 C 0 0 0 0 0 0 -3.8358 1.3817 -0.0493 N 0 0 0 0 0 0 -3.3688 2.7022 -0.0469 O 0 0 0 0 0 0 -2.9432 -0.8654 -0.0813 C 0 0 0 0 0 0 -2.0474 -1.6840 -0.8049 C 0 0 0 0 0 0 -2.2095 -3.0835 -0.8240 C 0 0 0 0 0 0 -3.2742 -3.6782 -0.1208 C 0 0 0 0 0 0 -4.1769 -2.8721 0.5983 C 0 0 0 0 0 0 -4.0115 -1.4730 0.6164 C 0 0 0 0 0 0 -0.1826 0.9246 0.0186 C 0 0 0 0 0 0 0.2254 -0.0427 0.9657 C 0 0 0 0 0 0 1.5604 -0.4911 1.0095 C 0 0 0 0 0 0 2.4981 0.0315 0.1003 C 0 0 0 0 0 0 2.1131 1.0015 -0.8424 C 0 0 0 0 0 0 0.7759 1.4441 -0.8813 C 0 0 0 0 0 0 4.2029 -0.5131 0.1481 S 0 0 0 0 0 0 4.4109 -1.3085 1.3649 O 0 0 0 0 0 0 4.5925 -1.0186 -1.1740 O 0 0 0 0 0 0 5.0540 0.9381 0.3853 N 0 0 0 0 0 0 -1.9584 4.7622 0.4515 H 0 0 0 0 0 0 -0.3970 3.9492 0.5579 H 0 0 0 0 0 0 -1.0886 4.3315 -1.0221 H 0 0 0 0 0 0 -1.2318 -1.2368 -1.3540 H 0 0 0 0 0 0 -1.5180 -3.6997 -1.3806 H 0 0 0 0 0 0 -3.4008 -4.7514 -0.1363 H 0 0 0 0 0 0 -4.9979 -3.3253 1.1353 H 0 0 0 0 0 0 -4.7081 -0.8584 1.1691 H 0 0 0 0 0 0 -0.4901 -0.4503 1.6662 H 0 0 0 0 0 0 1.8673 -1.2334 1.7323 H 0 0 0 0 0 0 2.8483 1.3914 -1.5316 H 0 0 0 0 0 0 0.4859 2.1803 -1.6172 H 0 0 0 0 0 0 4.9467 1.2194 1.3570 H 0 0 0 0 0 0 6.0335 0.7651 0.1703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00006694 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -5.84291 > 0.000119012 > 1 $$$$ ZINC00007002 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.0877 -1.2180 0.9530 C 0 0 0 0 0 0 -4.3493 0.0262 -0.1517 S 0 0 0 0 0 0 -4.5336 1.3373 0.4851 O 0 0 0 0 0 0 -4.8714 -0.2260 -1.5017 O 0 0 0 0 0 0 -2.6022 -0.3653 -0.1418 C 0 0 0 0 0 0 -2.0899 -1.2882 -1.0741 C 0 0 0 0 0 0 -0.7225 -1.6292 -1.0403 C 0 0 0 0 0 0 0.1273 -1.0517 -0.0715 C 0 0 0 0 0 0 -0.3983 -0.1375 0.8701 C 0 0 0 0 0 0 -1.7650 0.2052 0.8361 C 0 0 0 0 0 0 1.5562 -1.4187 -0.0512 C 0 0 0 0 0 0 2.5890 -0.5651 0.1102 C 0 0 0 0 0 0 3.8177 -1.3587 0.1517 C 0 0 0 0 0 0 4.9617 -0.9236 0.2580 O 0 0 0 0 0 0 3.5168 -2.8431 0.0615 C 0 0 0 0 0 0 1.9879 -2.8729 -0.0538 C 0 0 0 0 0 0 2.5592 0.9117 0.0928 C 0 0 0 0 0 0 3.3404 1.6540 1.0003 C 0 0 0 0 0 0 3.2795 3.0573 0.9531 C 0 0 0 0 0 0 2.4501 3.6633 -0.0058 C 0 0 0 0 0 0 1.7075 2.9619 -0.8828 N 0 0 0 0 0 0 1.7683 1.6173 -0.8355 C 0 0 0 0 0 0 -4.6540 -1.1118 1.9445 H 0 0 0 0 0 0 -6.1599 -1.0382 0.9942 H 0 0 0 0 0 0 -4.8913 -2.2090 0.5507 H 0 0 0 0 0 0 -2.7480 -1.7202 -1.8147 H 0 0 0 0 0 0 -0.3316 -2.3269 -1.7669 H 0 0 0 0 0 0 0.2416 0.3056 1.6202 H 0 0 0 0 0 0 -2.1754 0.9075 1.5478 H 0 0 0 0 0 0 3.8737 -3.3571 0.9538 H 0 0 0 0 0 0 4.0032 -3.2703 -0.8154 H 0 0 0 0 0 0 1.6699 -3.3708 -0.9699 H 0 0 0 0 0 0 1.5418 -3.3947 0.7936 H 0 0 0 0 0 0 3.9724 1.1624 1.7258 H 0 0 0 0 0 0 3.8623 3.6602 1.6334 H 0 0 0 0 0 0 2.3820 4.7393 -0.0705 H 0 0 0 0 0 0 1.1653 1.0941 -1.5631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 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 22 2 0 0 0 17 18 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 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC00007002 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -42.303 > 6.76644e-05 > 1 $$$$ ZINC00006916 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.0856 -0.3877 1.1966 C 0 0 0 0 0 0 -4.0773 0.7094 0.1510 S 0 0 0 0 0 0 -3.9168 1.9773 0.8754 O 0 0 0 0 0 0 -4.6648 0.6910 -1.1954 O 0 0 0 0 0 0 -2.4823 -0.1008 0.0774 C 0 0 0 0 0 0 -2.2245 -1.0409 -0.9397 C 0 0 0 0 0 0 -0.9806 -1.7035 -0.9781 C 0 0 0 0 0 0 -0.0028 -1.4278 0.0024 C 0 0 0 0 0 0 -0.2757 -0.4978 1.0298 C 0 0 0 0 0 0 -1.5180 0.1672 1.0686 C 0 0 0 0 0 0 1.2413 -2.0955 -0.0424 N 0 0 0 0 0 0 1.3799 -3.4737 -0.0370 C 0 0 0 0 0 0 2.7120 -3.7737 -0.0545 C 0 0 0 0 0 0 3.4255 -2.5444 -0.0757 C 0 0 0 0 0 0 2.5131 -1.5253 -0.0852 C 0 0 0 0 0 0 2.7286 -0.0811 -0.1182 C 0 0 0 0 0 0 3.6006 0.5183 0.8157 C 0 0 0 0 0 0 3.8236 1.9093 0.7979 C 0 0 0 0 0 0 3.1797 2.7133 -0.1603 C 0 0 0 0 0 0 2.3162 2.1252 -1.1021 C 0 0 0 0 0 0 2.0957 0.7338 -1.0835 C 0 0 0 0 0 0 3.3932 4.0493 -0.1772 F 0 0 0 0 0 0 -4.6244 -0.4628 2.1786 H 0 0 0 0 0 0 -6.0783 0.0491 1.2845 H 0 0 0 0 0 0 -5.1499 -1.3656 0.7253 H 0 0 0 0 0 0 -2.9778 -1.2387 -1.6890 H 0 0 0 0 0 0 -0.7725 -2.4153 -1.7641 H 0 0 0 0 0 0 0.4719 -0.2895 1.7819 H 0 0 0 0 0 0 -1.7333 0.8875 1.8452 H 0 0 0 0 0 0 0.5127 -4.1179 -0.0084 H 0 0 0 0 0 0 3.1304 -4.7702 -0.0492 H 0 0 0 0 0 0 4.4982 -2.4162 -0.0955 H 0 0 0 0 0 0 4.0987 -0.0926 1.5546 H 0 0 0 0 0 0 4.4888 2.3637 1.5170 H 0 0 0 0 0 0 1.8267 2.7443 -1.8392 H 0 0 0 0 0 0 1.4371 0.2905 -1.8160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00006916 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -12.8658 > 0.000118685 > 1 $$$$ ZINC03814653 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.0615 4.6778 -0.6989 C 0 0 0 0 0 0 3.6626 3.7462 0.1884 O 0 0 0 0 0 0 3.2907 2.4235 0.0908 C 0 0 0 0 0 0 3.8878 1.5253 0.9974 C 0 0 0 0 0 0 3.5659 0.1546 0.9752 C 0 0 0 0 0 0 2.6335 -0.3368 0.0401 C 0 0 0 0 0 0 2.0368 0.5527 -0.8782 C 0 0 0 0 0 0 2.3593 1.9234 -0.8530 C 0 0 0 0 0 0 2.2986 -1.7740 0.0340 C 0 0 0 0 0 0 1.0707 -2.3108 -0.0927 C 0 0 0 0 0 0 1.1273 -3.8197 -0.1429 C 0 0 0 0 0 0 2.6212 -4.1735 -0.0701 C 0 0 0 0 0 0 3.3731 -2.8352 0.0065 C 0 0 0 0 0 0 -0.2148 -1.5875 -0.0419 C 0 0 0 0 0 0 -0.4423 -0.5808 0.9244 C 0 0 0 0 0 0 -1.6715 0.1080 0.9534 C 0 0 0 0 0 0 -2.6711 -0.2144 0.0156 C 0 0 0 0 0 0 -2.4583 -1.2242 -0.9419 C 0 0 0 0 0 0 -1.2280 -1.9115 -0.9708 C 0 0 0 0 0 0 -4.2437 0.6409 0.0477 S 0 0 0 0 0 0 -4.3443 1.3993 1.3012 O 0 0 0 0 0 0 -4.4808 1.2777 -1.2536 O 0 0 0 0 0 0 -5.3621 -0.6316 0.1787 N 0 0 0 0 0 0 3.2942 4.4449 -1.7388 H 0 0 0 0 0 0 1.9789 4.7114 -0.5686 H 0 0 0 0 0 0 3.4491 5.6748 -0.4903 H 0 0 0 0 0 0 4.6002 1.8961 1.7196 H 0 0 0 0 0 0 4.0322 -0.5126 1.6848 H 0 0 0 0 0 0 1.3274 0.1874 -1.6065 H 0 0 0 0 0 0 1.8775 2.5699 -1.5700 H 0 0 0 0 0 0 0.6725 -4.1924 -1.0609 H 0 0 0 0 0 0 0.5824 -4.2387 0.7040 H 0 0 0 0 0 0 2.8298 -4.7844 0.8091 H 0 0 0 0 0 0 2.9319 -4.7459 -0.9451 H 0 0 0 0 0 0 3.9985 -2.7781 0.8977 H 0 0 0 0 0 0 4.0094 -2.6893 -0.8673 H 0 0 0 0 0 0 0.3254 -0.3310 1.6431 H 0 0 0 0 0 0 -1.8499 0.8820 1.6859 H 0 0 0 0 0 0 -3.2410 -1.4569 -1.6494 H 0 0 0 0 0 0 -1.0633 -2.6787 -1.7133 H 0 0 0 0 0 0 -5.3382 -0.9850 1.1324 H 0 0 0 0 0 0 -6.2842 -0.2623 -0.0420 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 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 31 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 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03814653 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 6.08073 > 7.61706e-05 > 1 $$$$ ZINC03814652 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.3950 1.9226 0.8031 C 0 0 0 0 0 0 -2.6193 1.2240 0.7927 C 0 0 0 0 0 0 -2.7817 0.1136 -0.0571 C 0 0 0 0 0 0 -1.7370 -0.3000 -0.9059 C 0 0 0 0 0 0 -0.5136 0.3997 -0.8954 C 0 0 0 0 0 0 -0.3377 1.5086 -0.0363 C 0 0 0 0 0 0 0.9389 2.2474 -0.0077 C 0 0 0 0 0 0 2.1745 1.7133 -0.0005 C 0 0 0 0 0 0 3.2409 2.7817 -0.0600 C 0 0 0 0 0 0 2.4785 4.1134 -0.1460 C 0 0 0 0 0 0 0.9852 3.7501 -0.1550 C 0 0 0 0 0 0 2.5174 0.2909 0.1919 C 0 0 0 0 0 0 1.8698 -0.4865 1.1778 C 0 0 0 0 0 0 2.2096 -1.8437 1.3433 C 0 0 0 0 0 0 3.1995 -2.4279 0.5300 C 0 0 0 0 0 0 3.8518 -1.6537 -0.4502 C 0 0 0 0 0 0 3.5123 -0.2972 -0.6176 C 0 0 0 0 0 0 4.8047 -2.2106 -1.2350 F 0 0 0 0 0 0 3.5220 -3.7328 0.6936 F 0 0 0 0 0 0 -4.3475 -0.7547 -0.0695 S 0 0 0 0 0 0 -4.3851 -1.6436 -1.2378 O 0 0 0 0 0 0 -4.6420 -1.2507 1.2804 O 0 0 0 0 0 0 -5.4642 0.4858 -0.3877 N 0 0 0 0 0 0 -1.2697 2.7688 1.4630 H 0 0 0 0 0 0 -3.4361 1.5254 1.4328 H 0 0 0 0 0 0 -1.8780 -1.1506 -1.5571 H 0 0 0 0 0 0 0.2875 0.0822 -1.5476 H 0 0 0 0 0 0 3.8582 2.7396 0.8383 H 0 0 0 0 0 0 3.8869 2.6340 -0.9258 H 0 0 0 0 0 0 2.7524 4.6655 -1.0460 H 0 0 0 0 0 0 2.7160 4.7477 0.7092 H 0 0 0 0 0 0 0.5147 4.0410 -1.0950 H 0 0 0 0 0 0 0.4506 4.2381 0.6602 H 0 0 0 0 0 0 1.1125 -0.0463 1.8107 H 0 0 0 0 0 0 1.7132 -2.4397 2.0949 H 0 0 0 0 0 0 4.0169 0.2830 -1.3755 H 0 0 0 0 0 0 -5.4015 0.7314 -1.3730 H 0 0 0 0 0 0 -6.3934 0.1353 -0.1659 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 20 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 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 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 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 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03814652 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 6.54013 > 0.000140375 > 1 $$$$ ZINC00602158 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.2674 1.4972 1.4273 C 0 0 0 0 0 0 4.6793 0.3422 0.1492 S 0 0 0 0 0 0 4.9620 -1.0186 0.6248 O 0 0 0 0 0 0 5.2121 0.8060 -1.1389 O 0 0 0 0 0 0 2.9036 0.5705 0.1335 C 0 0 0 0 0 0 2.3318 1.5433 -0.7081 C 0 0 0 0 0 0 0.9360 1.7411 -0.6972 C 0 0 0 0 0 0 0.1073 0.9736 0.1517 C 0 0 0 0 0 0 0.6997 0.0171 1.0086 C 0 0 0 0 0 0 2.0945 -0.1867 1.0013 C 0 0 0 0 0 0 -1.3364 1.1954 0.1503 C 0 0 0 0 0 0 -2.0156 2.3776 0.2511 C 0 0 0 0 0 0 -3.3695 1.9626 0.2327 C 0 0 0 0 0 0 -3.5379 0.6613 0.1185 N 0 0 0 0 0 0 -2.2780 0.1721 0.0382 N 0 0 0 0 0 0 -2.0942 -1.2226 -0.1326 C 0 0 0 0 0 0 -2.8583 -2.1307 0.6332 C 0 0 0 0 0 0 -2.6841 -3.5194 0.4699 C 0 0 0 0 0 0 -1.7509 -4.0072 -0.4637 C 0 0 0 0 0 0 -0.9950 -3.1076 -1.2385 C 0 0 0 0 0 0 -1.1688 -1.7184 -1.0782 C 0 0 0 0 0 0 -1.5823 -5.3405 -0.6186 F 0 0 0 0 0 0 -4.7070 3.0413 0.3560 Cl 0 0 0 0 0 0 4.8180 1.2298 2.3808 H 0 0 0 0 0 0 6.3501 1.4086 1.4893 H 0 0 0 0 0 0 4.9935 2.5106 1.1429 H 0 0 0 0 0 0 2.9666 2.1232 -1.3634 H 0 0 0 0 0 0 0.4978 2.4813 -1.3518 H 0 0 0 0 0 0 0.0813 -0.5691 1.6738 H 0 0 0 0 0 0 2.5480 -0.9243 1.6486 H 0 0 0 0 0 0 -1.6159 3.3751 0.3447 H 0 0 0 0 0 0 -3.5814 -1.7594 1.3454 H 0 0 0 0 0 0 -3.2678 -4.2134 1.0564 H 0 0 0 0 0 0 -0.2858 -3.4884 -1.9587 H 0 0 0 0 0 0 -0.5929 -1.0380 -1.6878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00602158 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -16.3512 > 0.00012939 > 1 $$$$ ZINC00602593 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.5373 -0.8616 1.2942 C 0 0 0 0 0 0 -4.7373 0.2442 0.0895 S 0 0 0 0 0 0 -4.7550 1.5991 0.6547 O 0 0 0 0 0 0 -5.3366 -0.0268 -1.2234 O 0 0 0 0 0 0 -3.0323 -0.3072 0.0375 C 0 0 0 0 0 0 -2.6435 -1.2901 -0.8949 C 0 0 0 0 0 0 -1.3046 -1.7345 -0.9245 C 0 0 0 0 0 0 -0.3595 -1.2065 -0.0164 C 0 0 0 0 0 0 -0.7622 -0.2306 0.9211 C 0 0 0 0 0 0 -2.0988 0.2194 0.9523 C 0 0 0 0 0 0 0.9721 -1.6500 -0.0367 N 0 0 0 0 0 0 1.2485 -2.9586 0.0182 C 0 0 0 0 0 0 2.5481 -3.2128 0.0425 N 0 0 0 0 0 0 3.1589 -1.9559 0.0034 C 0 0 0 0 0 0 2.1857 -0.9760 -0.0509 C 0 0 0 0 0 0 2.2526 0.4789 -0.0948 C 0 0 0 0 0 0 1.6157 1.1983 -1.1300 C 0 0 0 0 0 0 1.6701 2.6056 -1.1593 C 0 0 0 0 0 0 2.3657 3.3046 -0.1559 C 0 0 0 0 0 0 3.0096 2.5951 0.8742 C 0 0 0 0 0 0 2.9544 1.1878 0.9030 C 0 0 0 0 0 0 2.4148 4.6571 -0.1819 F 0 0 0 0 0 0 4.8437 -1.7399 0.0253 Cl 0 0 0 0 0 0 -5.0559 -0.7464 2.2626 H 0 0 0 0 0 0 -6.5842 -0.5729 1.3695 H 0 0 0 0 0 0 -5.4650 -1.8886 0.9437 H 0 0 0 0 0 0 -3.3695 -1.6843 -1.5922 H 0 0 0 0 0 0 -0.9976 -2.4730 -1.6502 H 0 0 0 0 0 0 -0.0354 0.1778 1.6081 H 0 0 0 0 0 0 -2.4077 0.9752 1.6607 H 0 0 0 0 0 0 0.5038 -3.7422 0.0576 H 0 0 0 0 0 0 1.0943 0.6700 -1.9147 H 0 0 0 0 0 0 1.1863 3.1544 -1.9536 H 0 0 0 0 0 0 3.5482 3.1343 1.6391 H 0 0 0 0 0 0 3.4555 0.6520 1.6970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00602593 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -27.4287 > 7.49772e-05 > 1 $$$$ ZINC00008604 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.1428 -1.8243 -0.7226 C 0 0 0 0 0 0 -2.4437 -1.2846 -0.7839 C 0 0 0 0 0 0 -2.7826 -0.1847 0.0270 C 0 0 0 0 0 0 -1.8385 0.3738 0.9100 C 0 0 0 0 0 0 -0.5384 -0.1673 0.9717 C 0 0 0 0 0 0 -0.1825 -1.2564 0.1443 C 0 0 0 0 0 0 1.1712 -1.8378 0.2230 C 0 0 0 0 0 0 1.4897 -3.1281 0.1748 C 0 0 0 0 0 0 2.8340 -3.3094 0.2442 O 0 0 0 0 0 0 3.4149 -2.0871 0.3086 C 0 0 0 0 0 0 4.6250 -1.8871 0.3823 O 0 0 0 0 0 0 2.3770 -1.1526 0.2788 N 0 0 0 0 0 0 2.5623 0.2495 0.0994 C 0 0 0 0 0 0 1.8435 0.9550 -0.8942 C 0 0 0 0 0 0 2.0294 2.3413 -1.0594 C 0 0 0 0 0 0 2.9390 3.0337 -0.2399 C 0 0 0 0 0 0 3.6658 2.3396 0.7441 C 0 0 0 0 0 0 3.4805 0.9536 0.9127 C 0 0 0 0 0 0 3.1158 4.3656 -0.3994 F 0 0 0 0 0 0 -4.4432 0.4798 -0.0555 S 0 0 0 0 0 0 -4.6308 1.4194 1.0572 O 0 0 0 0 0 0 -4.7492 0.8588 -1.4402 O 0 0 0 0 0 0 -5.4067 -0.8723 0.3045 N 0 0 0 0 0 0 -0.8859 -2.6645 -1.3517 H 0 0 0 0 0 0 -3.1876 -1.7000 -1.4489 H 0 0 0 0 0 0 -2.1146 1.2129 1.5326 H 0 0 0 0 0 0 0.1860 0.2590 1.6516 H 0 0 0 0 0 0 0.8809 -4.0170 0.1023 H 0 0 0 0 0 0 1.1499 0.4406 -1.5427 H 0 0 0 0 0 0 1.4782 2.8776 -1.8175 H 0 0 0 0 0 0 4.3677 2.8734 1.3672 H 0 0 0 0 0 0 4.0498 0.4357 1.6715 H 0 0 0 0 0 0 -5.3612 -1.0434 1.3063 H 0 0 0 0 0 0 -6.3615 -0.6596 0.0233 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00008604 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 2.19369 > 0.000106608 > 1 $$$$ ZINC00006662 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.7113 3.8608 0.3383 C 0 0 0 0 0 0 3.0413 2.5378 0.2333 C 0 0 0 0 0 0 3.6209 1.3473 0.1227 N 0 0 0 0 0 0 2.5705 0.4411 0.0466 C 0 0 0 0 0 0 1.3927 1.1464 0.1456 C 0 0 0 0 0 0 1.6841 2.4819 0.2447 O 0 0 0 0 0 0 -0.0147 0.7652 0.1668 C 0 0 0 0 0 0 -0.4442 -0.4090 0.8245 C 0 0 0 0 0 0 -1.8093 -0.7580 0.8458 C 0 0 0 0 0 0 -2.7562 0.0697 0.2117 C 0 0 0 0 0 0 -2.3440 1.2555 -0.4323 C 0 0 0 0 0 0 -0.9770 1.5958 -0.4486 C 0 0 0 0 0 0 -3.2412 2.0785 -1.0301 F 0 0 0 0 0 0 -4.4877 -0.4007 0.2619 S 0 0 0 0 0 0 -4.9510 -0.6260 -1.1130 O 0 0 0 0 0 0 -4.6865 -1.4235 1.2981 O 0 0 0 0 0 0 -5.2808 1.0022 0.8066 N 0 0 0 0 0 0 2.8185 -1.0344 -0.1145 C 0 0 0 0 0 0 3.4943 -1.6386 1.1313 C 0 0 0 0 0 0 3.7366 -3.1489 0.9674 C 0 0 0 0 0 0 4.5503 -3.4476 -0.3022 C 0 0 0 0 0 0 3.8748 -2.8545 -1.5493 C 0 0 0 0 0 0 3.6327 -1.3439 -1.3863 C 0 0 0 0 0 0 3.2845 4.4289 1.1642 H 0 0 0 0 0 0 4.7785 3.7279 0.5151 H 0 0 0 0 0 0 3.5730 4.4197 -0.5866 H 0 0 0 0 0 0 0.2695 -1.0428 1.3311 H 0 0 0 0 0 0 -2.1378 -1.6557 1.3496 H 0 0 0 0 0 0 -0.6664 2.5051 -0.9422 H 0 0 0 0 0 0 -5.2313 1.7021 0.0672 H 0 0 0 0 0 0 -6.2489 0.7621 1.0061 H 0 0 0 0 0 0 1.8592 -1.5351 -0.2399 H 0 0 0 0 0 0 4.4450 -1.1337 1.3104 H 0 0 0 0 0 0 2.8802 -1.4559 2.0137 H 0 0 0 0 0 0 2.7803 -3.6717 0.9213 H 0 0 0 0 0 0 4.2581 -3.5380 1.8428 H 0 0 0 0 0 0 4.6736 -4.5248 -0.4216 H 0 0 0 0 0 0 5.5544 -3.0331 -0.1987 H 0 0 0 0 0 0 2.9257 -3.3613 -1.7287 H 0 0 0 0 0 0 4.4925 -3.0380 -2.4293 H 0 0 0 0 0 0 3.1143 -0.9548 -2.2633 H 0 0 0 0 0 0 4.5917 -0.8252 -1.3425 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 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 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 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00006662 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -6.89984 > 0.000196546 > 1 $$$$ ZINC00007001 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.5656 -0.2470 1.2784 C 0 0 0 0 0 0 -4.6796 0.5610 -0.0912 S 0 0 0 0 0 0 -4.5439 1.9821 0.2558 O 0 0 0 0 0 0 -5.3447 0.1589 -1.3380 O 0 0 0 0 0 0 -3.0518 -0.1839 -0.0577 C 0 0 0 0 0 0 -2.8096 -1.3626 -0.7894 C 0 0 0 0 0 0 -1.5395 -1.9713 -0.7330 C 0 0 0 0 0 0 -0.5174 -1.4034 0.0588 C 0 0 0 0 0 0 -0.7734 -0.2290 0.8029 C 0 0 0 0 0 0 -2.0427 0.3808 0.7460 C 0 0 0 0 0 0 0.8072 -2.0507 0.1033 C 0 0 0 0 0 0 1.9966 -1.4184 0.0263 C 0 0 0 0 0 0 3.0451 -2.4250 0.1908 C 0 0 0 0 0 0 4.2558 -2.2241 0.1416 O 0 0 0 0 0 0 2.4542 -3.7980 0.4507 C 0 0 0 0 0 0 0.9445 -3.5303 0.4082 C 0 0 0 0 0 0 2.2556 -0.0062 -0.3207 C 0 0 0 0 0 0 3.2401 0.7315 0.3689 C 0 0 0 0 0 0 3.4554 2.0743 0.0119 C 0 0 0 0 0 0 2.6846 2.6215 -1.0306 C 0 0 0 0 0 0 1.7476 1.9212 -1.7025 N 0 0 0 0 0 0 1.5456 0.6356 -1.3550 C 0 0 0 0 0 0 4.6348 3.0264 0.8359 Cl 0 0 0 0 0 0 -5.0438 -0.0379 2.2093 H 0 0 0 0 0 0 -6.5728 0.1625 1.3163 H 0 0 0 0 0 0 -5.6058 -1.3175 1.0912 H 0 0 0 0 0 0 -3.5975 -1.7852 -1.3970 H 0 0 0 0 0 0 -1.3546 -2.8677 -1.3074 H 0 0 0 0 0 0 -0.0015 0.2089 1.4198 H 0 0 0 0 0 0 -2.2479 1.2819 1.3067 H 0 0 0 0 0 0 2.7797 -4.1733 1.4209 H 0 0 0 0 0 0 2.7701 -4.4946 -0.3258 H 0 0 0 0 0 0 0.4796 -3.7572 1.3684 H 0 0 0 0 0 0 0.4572 -4.1317 -0.3596 H 0 0 0 0 0 0 3.8185 0.2842 1.1642 H 0 0 0 0 0 0 2.8216 3.6494 -1.3327 H 0 0 0 0 0 0 0.7941 0.1077 -1.9237 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 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 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 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC00007001 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -32.3563 > 5.35636e-05 > 1 $$$$ ZINC03814766 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.4591 -0.6440 -1.1261 C 0 0 0 0 0 0 -4.5037 0.4731 -0.0525 S 0 0 0 0 0 0 -5.1083 0.4135 1.2853 O 0 0 0 0 0 0 -4.3825 1.7563 -0.7578 O 0 0 0 0 0 0 -2.8822 -0.2815 0.0273 C 0 0 0 0 0 0 -1.9130 0.0472 -0.9400 C 0 0 0 0 0 0 -0.6488 -0.5742 -0.8995 C 0 0 0 0 0 0 -0.3589 -1.5250 0.1058 C 0 0 0 0 0 0 -1.3429 -1.8620 1.0608 C 0 0 0 0 0 0 -2.6078 -1.2412 1.0206 C 0 0 0 0 0 0 0.9613 -2.1806 0.1653 C 0 0 0 0 0 0 2.1574 -1.5603 0.0625 C 0 0 0 0 0 0 3.1912 -2.6013 0.0882 C 0 0 0 0 0 0 4.4089 -2.4374 0.0347 O 0 0 0 0 0 0 2.5758 -3.9875 0.1688 C 0 0 0 0 0 0 1.0724 -3.6933 0.1941 C 0 0 0 0 0 0 2.4205 -0.1018 0.0783 C 0 0 0 0 0 0 3.3620 0.4665 -0.8049 C 0 0 0 0 0 0 3.5710 1.8569 -0.7749 C 0 0 0 0 0 0 2.8233 2.6348 0.1249 C 0 0 0 0 0 0 1.9001 1.9830 0.9621 C 0 0 0 0 0 0 1.6987 0.6491 0.9409 N 0 0 0 0 0 0 3.0348 4.3454 0.1977 Cl 0 0 0 0 0 0 -5.4923 -1.6302 -0.6691 H 0 0 0 0 0 0 -6.4659 -0.2424 -1.2197 H 0 0 0 0 0 0 -4.9831 -0.6879 -2.1028 H 0 0 0 0 0 0 -2.1426 0.7817 -1.6989 H 0 0 0 0 0 0 0.0953 -0.3118 -1.6375 H 0 0 0 0 0 0 -1.1287 -2.5836 1.8358 H 0 0 0 0 0 0 -3.3648 -1.4842 1.7527 H 0 0 0 0 0 0 2.9096 -4.4920 1.0756 H 0 0 0 0 0 0 2.8652 -4.5829 -0.6971 H 0 0 0 0 0 0 0.6038 -4.0988 1.0911 H 0 0 0 0 0 0 0.5740 -4.1204 -0.6769 H 0 0 0 0 0 0 3.9298 -0.1536 -1.4841 H 0 0 0 0 0 0 4.2919 2.3196 -1.4326 H 0 0 0 0 0 0 1.3048 2.5455 1.6663 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 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 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 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 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 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 M END > ZINC03814766 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -12.8152 > 7.99264e-05 > 1 $$$$ ZINC00020207 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.3683 4.4369 -0.6259 C 0 0 0 0 0 0 2.2778 4.1030 0.3954 C 0 0 0 0 0 0 2.6483 2.7587 0.5967 C 0 0 0 0 0 0 2.1103 1.7356 -0.2129 C 0 0 0 0 0 0 1.2077 2.0829 -1.2427 C 0 0 0 0 0 0 0.8344 3.4257 -1.4470 C 0 0 0 0 0 0 2.5071 0.3478 0.0087 C 0 0 0 0 0 0 3.7643 -0.1749 0.1196 C 0 0 0 0 0 0 3.5491 -1.5698 0.2899 C 0 0 0 0 0 0 2.2625 -1.8765 0.2963 N 0 0 0 0 0 0 1.6067 -0.7016 0.1517 N 0 0 0 0 0 0 0.1895 -0.6974 0.1625 C 0 0 0 0 0 0 -0.5206 -1.6851 -0.5576 C 0 0 0 0 0 0 -1.9304 -1.6953 -0.5508 C 0 0 0 0 0 0 -2.6284 -0.7197 0.1869 C 0 0 0 0 0 0 -1.9322 0.2647 0.9132 C 0 0 0 0 0 0 -0.5226 0.2714 0.9061 C 0 0 0 0 0 0 -4.4190 -0.7027 0.1899 S 0 0 0 0 0 0 -4.9017 -1.6304 -0.8411 O 0 0 0 0 0 0 -4.9091 -0.7694 1.5720 O 0 0 0 0 0 0 -4.7800 0.8569 -0.3795 N 0 0 0 0 0 0 4.5657 -2.6634 0.4512 C 0 0 0 0 0 0 5.8053 -2.1703 0.4210 F 0 0 0 0 0 0 1.0844 5.4680 -0.7822 H 0 0 0 0 0 0 2.6932 4.8775 1.0241 H 0 0 0 0 0 0 3.3471 2.5083 1.3821 H 0 0 0 0 0 0 0.7989 1.3127 -1.8808 H 0 0 0 0 0 0 0.1413 3.6798 -2.2359 H 0 0 0 0 0 0 4.7041 0.3539 0.0673 H 0 0 0 0 0 0 0.0220 -2.4362 -1.1141 H 0 0 0 0 0 0 -2.4766 -2.4476 -1.1011 H 0 0 0 0 0 0 -2.4879 1.0015 1.4752 H 0 0 0 0 0 0 0.0095 1.0193 1.4759 H 0 0 0 0 0 0 -4.6282 0.8758 -1.3851 H 0 0 0 0 0 0 -5.7547 1.0513 -0.1615 H 0 0 0 0 0 0 4.4406 -3.1802 1.4026 H 0 0 0 0 0 0 4.4846 -3.3983 -0.3493 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 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 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 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00020207 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -6.15743 > 5.16066e-05 > 1 $$$$ ZINC00021008 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.7327 -4.1298 0.0706 C 0 0 0 0 0 0 3.0427 -2.8108 0.0475 C 0 0 0 0 0 0 1.7167 -2.6804 0.0227 N 0 0 0 0 0 0 1.2833 -1.3473 0.0081 C 0 0 0 0 0 0 2.3409 -0.4583 0.0038 C 0 0 0 0 0 0 3.8858 -1.2736 0.0492 S 0 0 0 0 0 0 2.3400 1.0009 -0.0587 C 0 0 0 0 0 0 1.5327 1.6788 -0.9995 C 0 0 0 0 0 0 1.5239 3.0862 -1.0565 C 0 0 0 0 0 0 2.3258 3.8314 -0.1736 C 0 0 0 0 0 0 3.1353 3.1680 0.7660 C 0 0 0 0 0 0 3.1420 1.7603 0.8226 C 0 0 0 0 0 0 2.3185 5.1834 -0.2270 F 0 0 0 0 0 0 -0.1616 -1.0822 0.0100 C 0 0 0 0 0 0 -1.0331 -1.8977 -0.7481 C 0 0 0 0 0 0 -2.4204 -1.6480 -0.7581 C 0 0 0 0 0 0 -2.9387 -0.5736 -0.0109 C 0 0 0 0 0 0 -2.0859 0.2385 0.7604 C 0 0 0 0 0 0 -0.6995 -0.0163 0.7673 C 0 0 0 0 0 0 -4.7051 -0.2852 0.0192 S 0 0 0 0 0 0 -5.2844 -0.8385 -1.2125 O 0 0 0 0 0 0 -4.9375 1.1190 0.3838 O 0 0 0 0 0 0 -5.2971 -1.3087 1.4031 C 0 0 0 0 0 0 4.8112 -3.9933 0.1484 H 0 0 0 0 0 0 3.3903 -4.7147 0.9242 H 0 0 0 0 0 0 3.5132 -4.6803 -0.8441 H 0 0 0 0 0 0 0.9139 1.1190 -1.6861 H 0 0 0 0 0 0 0.9036 3.5980 -1.7773 H 0 0 0 0 0 0 3.7496 3.7432 1.4425 H 0 0 0 0 0 0 3.7654 1.2651 1.5529 H 0 0 0 0 0 0 -0.6324 -2.7186 -1.3262 H 0 0 0 0 0 0 -3.0882 -2.2685 -1.3387 H 0 0 0 0 0 0 -2.4996 1.0544 1.3361 H 0 0 0 0 0 0 -0.0472 0.6101 1.3589 H 0 0 0 0 0 0 -5.0576 -2.3499 1.1997 H 0 0 0 0 0 0 -4.8152 -0.9761 2.3196 H 0 0 0 0 0 0 -6.3747 -1.1819 1.4807 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 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 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 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00021008 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -13.6229 > 0.000121819 > 1 $$$$ ZINC03814600 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.1547 -5.0614 0.0528 C 0 0 0 0 0 0 -2.3647 -3.7949 0.0497 C 0 0 0 0 0 0 -1.0045 -3.6174 0.0032 C 0 0 0 0 0 0 -0.8217 -2.2409 0.0094 N 0 0 0 0 0 0 -2.0262 -1.6421 0.0906 C 0 0 0 0 0 0 -2.9911 -2.5532 0.0953 N 0 0 0 0 0 0 -2.2951 -0.2098 0.1556 C 0 0 0 0 0 0 -1.7746 0.5718 1.2085 C 0 0 0 0 0 0 -2.0251 1.9581 1.2493 C 0 0 0 0 0 0 -2.8016 2.5634 0.2418 C 0 0 0 0 0 0 -3.3319 1.7828 -0.8038 C 0 0 0 0 0 0 -3.0808 0.3968 -0.8445 C 0 0 0 0 0 0 -3.1046 4.2601 0.2906 Cl 0 0 0 0 0 0 0.3554 -1.4789 -0.0537 C 0 0 0 0 0 0 0.6128 -0.6394 -1.1590 C 0 0 0 0 0 0 1.8097 0.1052 -1.2184 C 0 0 0 0 0 0 2.7461 0.0022 -0.1697 C 0 0 0 0 0 0 2.5062 -0.8536 0.9248 C 0 0 0 0 0 0 1.3068 -1.5946 0.9800 C 0 0 0 0 0 0 4.2803 0.9248 -0.2551 S 0 0 0 0 0 0 4.0535 2.0982 -1.1080 O 0 0 0 0 0 0 4.7870 1.0827 1.1141 O 0 0 0 0 0 0 5.4262 -0.1801 -1.1383 C 0 0 0 0 0 0 -3.7868 -5.1233 0.9384 H 0 0 0 0 0 0 -3.8026 -5.1178 -0.8215 H 0 0 0 0 0 0 -2.5055 -5.9362 0.0446 H 0 0 0 0 0 0 -0.1975 -4.3360 -0.0473 H 0 0 0 0 0 0 -1.1986 0.1010 1.9912 H 0 0 0 0 0 0 -1.6312 2.5581 2.0565 H 0 0 0 0 0 0 -3.9357 2.2463 -1.5701 H 0 0 0 0 0 0 -3.4918 -0.2128 -1.6367 H 0 0 0 0 0 0 -0.1163 -0.5702 -1.9527 H 0 0 0 0 0 0 2.0089 0.7599 -2.0549 H 0 0 0 0 0 0 3.2359 -0.9285 1.7185 H 0 0 0 0 0 0 1.1022 -2.2510 1.8127 H 0 0 0 0 0 0 5.0322 -0.3865 -2.1309 H 0 0 0 0 0 0 6.3847 0.3289 -1.2226 H 0 0 0 0 0 0 5.5477 -1.0997 -0.5705 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 27 1 0 0 0 4 5 1 0 0 0 4 14 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 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03814600 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -35.351 > 5.79842e-05 > 1 $$$$ ZINC03814715 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.4384 1.2880 0.6951 C 0 0 0 0 0 0 2.4690 2.6890 0.5498 C 0 0 0 0 0 0 1.6749 3.3130 -0.4299 C 0 0 0 0 0 0 0.8542 2.5338 -1.2661 C 0 0 0 0 0 0 0.8272 1.1328 -1.1203 C 0 0 0 0 0 0 1.6128 0.4958 -0.1326 C 0 0 0 0 0 0 1.5899 -0.9571 0.0278 C 0 0 0 0 0 0 2.6155 -1.8535 0.0904 C 0 0 0 0 0 0 2.0222 -3.1336 0.2150 C 0 0 0 0 0 0 0.7012 -3.0384 0.2416 N 0 0 0 0 0 0 0.4247 -1.7102 0.1525 N 0 0 0 0 0 0 -0.9271 -1.2896 0.1923 C 0 0 0 0 0 0 -1.8962 -1.9717 -0.5777 C 0 0 0 0 0 0 -3.2447 -1.5621 -0.5459 C 0 0 0 0 0 0 -3.6223 -0.4717 0.2604 C 0 0 0 0 0 0 -2.6683 0.2044 1.0452 C 0 0 0 0 0 0 -1.3203 -0.2070 1.0122 C 0 0 0 0 0 0 -5.3402 0.0313 0.3082 S 0 0 0 0 0 0 -5.7532 0.4800 -1.0269 O 0 0 0 0 0 0 -5.5501 0.8681 1.4965 O 0 0 0 0 0 0 -6.1568 -1.4281 0.6094 N 0 0 0 0 0 0 4.5934 -1.4504 -0.0106 Br 0 0 0 0 0 0 1.7088 5.0274 -0.6066 Cl 0 0 0 0 0 0 3.0565 0.8194 1.4479 H 0 0 0 0 0 0 3.1037 3.2867 1.1878 H 0 0 0 0 0 0 0.2478 3.0128 -2.0212 H 0 0 0 0 0 0 0.1971 0.5456 -1.7731 H 0 0 0 0 0 0 2.4935 -4.1034 0.2824 H 0 0 0 0 0 0 -1.6022 -2.8106 -1.1928 H 0 0 0 0 0 0 -3.9933 -2.0741 -1.1333 H 0 0 0 0 0 0 -2.9762 1.0324 1.6678 H 0 0 0 0 0 0 -0.5925 0.3090 1.6215 H 0 0 0 0 0 0 -7.1429 -1.2855 0.4021 H 0 0 0 0 0 0 -6.0300 -1.6752 1.5882 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03814715 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -0.251347 > 5.32511e-05 > 1 $$$$ ZINC03814570 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.2720 -4.0093 0.1020 C 0 0 0 0 0 0 3.1937 -2.9834 0.0709 C 0 0 0 0 0 0 3.4332 -1.6736 0.0215 N 0 0 0 0 0 0 2.2715 -0.8895 -0.0091 C 0 0 0 0 0 0 1.1260 -1.6601 0.0458 C 0 0 0 0 0 0 1.4838 -3.3697 0.0976 S 0 0 0 0 0 0 -0.2760 -1.2542 0.0917 C 0 0 0 0 0 0 -1.2283 -1.8598 -0.7600 C 0 0 0 0 0 0 -2.5797 -1.4619 -0.7216 C 0 0 0 0 0 0 -2.9830 -0.4512 0.1698 C 0 0 0 0 0 0 -2.0496 0.1578 1.0288 C 0 0 0 0 0 0 -0.6998 -0.2450 0.9866 C 0 0 0 0 0 0 -4.7054 0.0348 0.2212 S 0 0 0 0 0 0 -5.1207 0.5049 -1.1060 O 0 0 0 0 0 0 -4.9317 0.8432 1.4261 O 0 0 0 0 0 0 -5.5057 -1.4401 0.4887 N 0 0 0 0 0 0 2.4132 0.5702 -0.0983 C 0 0 0 0 0 0 1.5282 1.3364 -0.8895 C 0 0 0 0 0 0 1.6643 2.7369 -0.9644 C 0 0 0 0 0 0 2.6909 3.3839 -0.2515 C 0 0 0 0 0 0 3.5817 2.6295 0.5346 C 0 0 0 0 0 0 3.4434 1.2291 0.6093 C 0 0 0 0 0 0 2.8579 5.0977 -0.3422 Cl 0 0 0 0 0 0 4.8400 -3.9236 1.0282 H 0 0 0 0 0 0 3.8460 -5.0107 0.0418 H 0 0 0 0 0 0 4.9486 -3.8647 -0.7403 H 0 0 0 0 0 0 -0.9240 -2.6303 -1.4540 H 0 0 0 0 0 0 -3.3120 -1.9188 -1.3717 H 0 0 0 0 0 0 -2.3719 0.9303 1.7122 H 0 0 0 0 0 0 0.0138 0.2271 1.6472 H 0 0 0 0 0 0 -5.3765 -1.7053 1.4624 H 0 0 0 0 0 0 -6.4929 -1.3023 0.2843 H 0 0 0 0 0 0 0.7410 0.8500 -1.4470 H 0 0 0 0 0 0 0.9831 3.3160 -1.5704 H 0 0 0 0 0 0 4.3718 3.1256 1.0789 H 0 0 0 0 0 0 4.1317 0.6552 1.2131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03814570 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -10.624 > 8.32198e-05 > 1 $$$$ ZINC03814711 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.8551 -3.5010 0.1075 C 0 0 0 0 0 0 3.0114 -2.2627 0.0595 C 0 0 0 0 0 0 3.4108 -0.9028 0.0256 C 0 0 0 0 0 0 2.2650 -0.1645 -0.0318 C 0 0 0 0 0 0 1.2220 -1.0870 0.0040 N 0 0 0 0 0 0 1.6913 -2.3628 0.0355 N 0 0 0 0 0 0 -0.1786 -0.8743 0.0075 C 0 0 0 0 0 0 -1.0090 -1.6621 -0.8219 C 0 0 0 0 0 0 -2.4045 -1.4616 -0.8276 C 0 0 0 0 0 0 -2.9674 -0.4730 0.0022 C 0 0 0 0 0 0 -2.1521 0.3064 0.8443 C 0 0 0 0 0 0 -0.7572 0.1036 0.8488 C 0 0 0 0 0 0 -4.7390 -0.2139 0.0207 S 0 0 0 0 0 0 -5.3852 -1.3100 -0.7125 O 0 0 0 0 0 0 -5.0296 1.1912 -0.2895 O 0 0 0 0 0 0 -5.1348 -0.4445 1.6567 N 0 0 0 0 0 0 2.0709 1.2822 -0.1143 C 0 0 0 0 0 0 1.2494 1.8501 -1.1142 C 0 0 0 0 0 0 1.0601 3.2441 -1.1825 C 0 0 0 0 0 0 1.6991 4.0870 -0.2539 C 0 0 0 0 0 0 2.5287 3.5336 0.7394 C 0 0 0 0 0 0 2.7136 2.1388 0.8059 C 0 0 0 0 0 0 5.0335 -0.3106 0.0243 Cl 0 0 0 0 0 0 3.9880 -3.9184 -0.8902 H 0 0 0 0 0 0 4.8434 -3.2880 0.5146 H 0 0 0 0 0 0 3.3968 -4.2669 0.7332 H 0 0 0 0 0 0 -0.5708 -2.4216 -1.4540 H 0 0 0 0 0 0 -3.0425 -2.0598 -1.4620 H 0 0 0 0 0 0 -2.6065 1.0536 1.4791 H 0 0 0 0 0 0 -0.1353 0.6997 1.5008 H 0 0 0 0 0 0 -5.0999 -1.4408 1.8604 H 0 0 0 0 0 0 -6.0740 -0.0827 1.8065 H 0 0 0 0 0 0 0.7574 1.2122 -1.8346 H 0 0 0 0 0 0 0.4263 3.6664 -1.9491 H 0 0 0 0 0 0 1.5567 5.1572 -0.3067 H 0 0 0 0 0 0 3.0258 4.1787 1.4496 H 0 0 0 0 0 0 3.3548 1.7226 1.5700 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 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 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 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03814711 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -2.96392 > 9.71775e-05 > 1 $$$$ ZINC00581585 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.5303 -1.8792 -0.7398 C 0 0 0 0 0 0 -2.7524 -1.1786 -0.7975 C 0 0 0 0 0 0 -2.9526 -0.0545 0.0260 C 0 0 0 0 0 0 -1.9489 0.3697 0.9180 C 0 0 0 0 0 0 -0.7279 -0.3322 0.9761 C 0 0 0 0 0 0 -0.5093 -1.4475 0.1361 C 0 0 0 0 0 0 0.7600 -2.1960 0.2104 C 0 0 0 0 0 0 0.9138 -3.5155 0.1465 C 0 0 0 0 0 0 2.2243 -3.8653 0.2165 O 0 0 0 0 0 0 2.9542 -2.7267 0.2977 C 0 0 0 0 0 0 4.1796 -2.6815 0.3766 O 0 0 0 0 0 0 2.0422 -1.6688 0.2776 N 0 0 0 0 0 0 2.4030 -0.2991 0.1165 C 0 0 0 0 0 0 1.7829 0.5030 -0.8701 C 0 0 0 0 0 0 2.1412 1.8571 -1.0170 C 0 0 0 0 0 0 3.1266 2.4203 -0.1854 C 0 0 0 0 0 0 3.7563 1.6279 0.7920 C 0 0 0 0 0 0 3.3981 0.2741 0.9416 C 0 0 0 0 0 0 3.5633 4.0785 -0.3657 Cl 0 0 0 0 0 0 -4.5154 0.8159 -0.0523 S 0 0 0 0 0 0 -4.5872 1.7579 1.0718 O 0 0 0 0 0 0 -4.7652 1.2474 -1.4329 O 0 0 0 0 0 0 -5.6438 -0.4077 0.2881 N 0 0 0 0 0 0 -1.3793 -2.7375 -1.3787 H 0 0 0 0 0 0 -3.5402 -1.4887 -1.4693 H 0 0 0 0 0 0 -2.1192 1.2294 1.5503 H 0 0 0 0 0 0 0.0420 -0.0090 1.6628 H 0 0 0 0 0 0 0.1982 -4.3196 0.0613 H 0 0 0 0 0 0 1.0335 0.0873 -1.5272 H 0 0 0 0 0 0 1.6631 2.4650 -1.7708 H 0 0 0 0 0 0 4.5170 2.0590 1.4259 H 0 0 0 0 0 0 3.8942 -0.3207 1.6954 H 0 0 0 0 0 0 -5.6245 -0.5954 1.2878 H 0 0 0 0 0 0 -6.5628 -0.0725 0.0072 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00581585 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 2.79205 > 7.42423e-05 > 1 $$$$ ZINC00021455 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.9603 -4.0890 -0.2598 C 0 0 0 0 0 0 -1.9134 -3.5028 0.4765 C 0 0 0 0 0 0 -1.8497 -2.1023 0.6176 C 0 0 0 0 0 0 -2.8276 -1.2736 0.0232 C 0 0 0 0 0 0 -3.8764 -1.8736 -0.7096 C 0 0 0 0 0 0 -3.9434 -3.2738 -0.8520 C 0 0 0 0 0 0 -2.7575 0.1887 0.1592 C 0 0 0 0 0 0 -1.6298 1.0623 0.2019 C 0 0 0 0 0 0 -2.1512 2.3170 0.3594 C 0 0 0 0 0 0 -3.5048 2.2309 0.4168 O 0 0 0 0 0 0 -3.8786 0.8873 0.2858 N 0 0 0 0 0 0 -1.5668 3.6905 0.4636 C 0 0 0 0 0 0 -0.5506 3.9340 -0.4909 O 0 0 0 0 0 0 -0.2073 0.7043 0.0746 C 0 0 0 0 0 0 0.7317 1.1336 1.0398 C 0 0 0 0 0 0 2.0939 0.7951 0.9178 C 0 0 0 0 0 0 2.5244 0.0270 -0.1786 C 0 0 0 0 0 0 1.6041 -0.4123 -1.1479 C 0 0 0 0 0 0 0.2433 -0.0702 -1.0189 C 0 0 0 0 0 0 4.2556 -0.4097 -0.3116 S 0 0 0 0 0 0 5.0767 0.8049 -0.2352 O 0 0 0 0 0 0 4.4183 -1.3781 -1.4036 O 0 0 0 0 0 0 4.5336 -1.2744 1.1242 N 0 0 0 0 0 0 -3.0116 -5.1631 -0.3678 H 0 0 0 0 0 0 -1.1605 -4.1270 0.9356 H 0 0 0 0 0 0 -1.0468 -1.6620 1.1903 H 0 0 0 0 0 0 -4.6340 -1.2520 -1.1659 H 0 0 0 0 0 0 -4.7502 -3.7205 -1.4150 H 0 0 0 0 0 0 -2.3521 4.4362 0.3341 H 0 0 0 0 0 0 -1.1563 3.8361 1.4629 H 0 0 0 0 0 0 -0.2443 4.8219 -0.3924 H 0 0 0 0 0 0 0.4090 1.7269 1.8826 H 0 0 0 0 0 0 2.8161 1.1211 1.6522 H 0 0 0 0 0 0 1.9449 -1.0020 -1.9865 H 0 0 0 0 0 0 -0.4583 -0.4021 -1.7713 H 0 0 0 0 0 0 4.1207 -2.1990 1.0278 H 0 0 0 0 0 0 5.5400 -1.3448 1.2566 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 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00021455 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 2.82997 > 0.000124975 > 1 $$$$ ZINC03814637 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.0586 4.6635 -0.5920 C 0 0 0 0 0 0 3.6286 3.7184 0.3016 O 0 0 0 0 0 0 3.2574 2.3981 0.1735 C 0 0 0 0 0 0 3.8145 1.4876 1.0932 C 0 0 0 0 0 0 3.4892 0.1185 1.0426 C 0 0 0 0 0 0 2.5941 -0.3592 0.0648 C 0 0 0 0 0 0 2.0388 0.5426 -0.8675 C 0 0 0 0 0 0 2.3642 1.9119 -0.8134 C 0 0 0 0 0 0 2.2538 -1.7947 0.0302 C 0 0 0 0 0 0 1.0304 -2.3254 -0.1539 C 0 0 0 0 0 0 1.0839 -3.8340 -0.2168 C 0 0 0 0 0 0 2.5714 -4.1947 -0.0780 C 0 0 0 0 0 0 3.3246 -2.8601 0.0378 C 0 0 0 0 0 0 -0.2540 -1.5978 -0.1518 C 0 0 0 0 0 0 -0.5172 -0.5934 0.8077 C 0 0 0 0 0 0 -1.7436 0.1002 0.7880 C 0 0 0 0 0 0 -2.7038 -0.2116 -0.1935 C 0 0 0 0 0 0 -2.4583 -1.2239 -1.1413 C 0 0 0 0 0 0 -1.2301 -1.9152 -1.1217 C 0 0 0 0 0 0 -4.2802 0.6365 -0.1906 S 0 0 0 0 0 0 -4.0981 1.9489 0.4445 O 0 0 0 0 0 0 -4.8605 0.5374 -1.5369 O 0 0 0 0 0 0 -5.3187 -0.3632 0.9208 C 0 0 0 0 0 0 3.4374 5.6574 -0.3540 H 0 0 0 0 0 0 3.3288 4.4472 -1.6264 H 0 0 0 0 0 0 1.9720 4.6945 -0.5003 H 0 0 0 0 0 0 4.4980 1.8479 1.8480 H 0 0 0 0 0 0 3.9239 -0.5580 1.7633 H 0 0 0 0 0 0 1.3586 0.1884 -1.6283 H 0 0 0 0 0 0 1.9139 2.5681 -1.5420 H 0 0 0 0 0 0 0.6716 -4.1952 -1.1591 H 0 0 0 0 0 0 0.4986 -4.2599 0.5990 H 0 0 0 0 0 0 2.7370 -4.8088 0.8082 H 0 0 0 0 0 0 2.9194 -4.7663 -0.9394 H 0 0 0 0 0 0 3.9149 -2.8121 0.9532 H 0 0 0 0 0 0 3.9953 -2.7104 -0.8093 H 0 0 0 0 0 0 0.2218 -0.3479 1.5575 H 0 0 0 0 0 0 -1.9498 0.8750 1.5128 H 0 0 0 0 0 0 -3.2091 -1.4551 -1.8835 H 0 0 0 0 0 0 -1.0377 -2.6804 -1.8598 H 0 0 0 0 0 0 -4.8641 -0.3796 1.9086 H 0 0 0 0 0 0 -6.3025 0.0984 0.9705 H 0 0 0 0 0 0 -5.3989 -1.3703 0.5183 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 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 31 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 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03814637 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 3.60818 > 8.22243e-05 > 1 $$$$ ZINC00022442 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.5153 2.1911 -0.4089 C 0 0 0 0 0 0 3.0353 2.3779 -0.5260 C 0 0 0 0 0 0 2.3796 3.5291 -0.8626 C 0 0 0 0 0 0 0.9882 3.2652 -0.8600 C 0 0 0 0 0 0 0.8191 1.9538 -0.5284 C 0 0 0 0 0 0 2.0735 1.3849 -0.2919 N 0 0 0 0 0 0 2.2907 -0.0185 0.0965 C 0 0 0 0 0 0 3.1719 -0.1973 1.3520 C 0 0 0 0 0 0 3.2635 -1.6807 1.7487 C 0 0 0 0 0 0 3.7777 -2.5342 0.5774 C 0 0 0 0 0 0 2.8990 -2.3623 -0.6726 C 0 0 0 0 0 0 2.7861 -0.8828 -1.0813 C 0 0 0 0 0 0 3.7865 -3.8157 0.9367 F 0 0 0 0 0 0 -0.4165 1.1933 -0.4058 C 0 0 0 0 0 0 -1.2425 1.3639 0.7255 C 0 0 0 0 0 0 -2.4367 0.6263 0.8536 C 0 0 0 0 0 0 -2.8006 -0.2872 -0.1541 C 0 0 0 0 0 0 -1.9935 -0.4536 -1.2956 C 0 0 0 0 0 0 -0.8008 0.2870 -1.4177 C 0 0 0 0 0 0 -4.3413 -1.1884 -0.0194 S 0 0 0 0 0 0 -4.6988 -1.2826 1.4026 O 0 0 0 0 0 0 -4.2398 -2.4018 -0.8418 O 0 0 0 0 0 0 -5.5629 -0.0973 -0.8134 C 0 0 0 0 0 0 4.8485 1.2335 -0.8010 H 0 0 0 0 0 0 5.0410 2.9630 -0.9714 H 0 0 0 0 0 0 4.8361 2.2773 0.6291 H 0 0 0 0 0 0 2.8548 4.4722 -1.0923 H 0 0 0 0 0 0 0.1919 3.9587 -1.0876 H 0 0 0 0 0 0 1.3240 -0.4289 0.3854 H 0 0 0 0 0 0 4.1816 0.1671 1.1857 H 0 0 0 0 0 0 2.7622 0.3848 2.1783 H 0 0 0 0 0 0 2.2814 -2.0397 2.0600 H 0 0 0 0 0 0 3.9206 -1.7975 2.6112 H 0 0 0 0 0 0 4.8127 -2.2749 0.3484 H 0 0 0 0 0 0 1.9033 -2.7617 -0.4738 H 0 0 0 0 0 0 3.3050 -2.9485 -1.4976 H 0 0 0 0 0 0 2.0997 -0.7886 -1.9230 H 0 0 0 0 0 0 3.7520 -0.5347 -1.4407 H 0 0 0 0 0 0 -0.9530 2.0605 1.4997 H 0 0 0 0 0 0 -3.0708 0.7492 1.7201 H 0 0 0 0 0 0 -2.2912 -1.1512 -2.0655 H 0 0 0 0 0 0 -0.1756 0.1616 -2.2901 H 0 0 0 0 0 0 -5.5953 0.8469 -0.2748 H 0 0 0 0 0 0 -5.2732 0.0619 -1.8495 H 0 0 0 0 0 0 -6.5334 -0.5866 -0.7680 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 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 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 13 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 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 > ZINC00022442 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -7.11278 > 5.89521e-05 > 1 $$$$ ZINC03814717 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.9363 3.7932 -0.5289 C 0 0 0 0 0 0 2.6271 3.2668 0.5788 C 0 0 0 0 0 0 2.7293 1.8722 0.7475 C 0 0 0 0 0 0 2.1446 0.9911 -0.1880 C 0 0 0 0 0 0 1.4580 1.5294 -1.2986 C 0 0 0 0 0 0 1.3517 2.9234 -1.4686 C 0 0 0 0 0 0 2.2349 -0.4553 -0.0022 C 0 0 0 0 0 0 3.3067 -1.3036 0.0454 C 0 0 0 0 0 0 2.7739 -2.6042 0.2238 C 0 0 0 0 0 0 1.4506 -2.5727 0.2827 N 0 0 0 0 0 0 1.1112 -1.2621 0.1636 N 0 0 0 0 0 0 -0.2600 -0.9052 0.2069 C 0 0 0 0 0 0 -1.2046 -1.6694 -0.5157 C 0 0 0 0 0 0 -2.5713 -1.3258 -0.4833 C 0 0 0 0 0 0 -2.9928 -0.2180 0.2760 C 0 0 0 0 0 0 -2.0639 0.5407 1.0138 C 0 0 0 0 0 0 -0.6977 0.1948 0.9803 C 0 0 0 0 0 0 -4.7330 0.2012 0.3263 S 0 0 0 0 0 0 -5.1870 0.5611 -1.0225 O 0 0 0 0 0 0 -4.9694 1.0850 1.4750 O 0 0 0 0 0 0 -5.4708 -1.2800 0.7124 N 0 0 0 0 0 0 4.7325 -0.9805 -0.0858 N 0 3 0 0 0 0 5.5310 -1.8999 0.0535 O 0 0 0 0 0 0 5.0554 0.1763 -0.3270 O 0 5 0 0 0 0 1.8585 4.8633 -0.6600 H 0 0 0 0 0 0 3.0823 3.9329 1.2978 H 0 0 0 0 0 0 3.2652 1.4780 1.5990 H 0 0 0 0 0 0 1.0047 0.8693 -2.0245 H 0 0 0 0 0 0 0.8228 3.3255 -2.3210 H 0 0 0 0 0 0 3.2935 -3.5485 0.3009 H 0 0 0 0 0 0 -0.8777 -2.5206 -1.0961 H 0 0 0 0 0 0 -3.3006 -1.9013 -1.0351 H 0 0 0 0 0 0 -2.4041 1.3820 1.6004 H 0 0 0 0 0 0 0.0091 0.7765 1.5538 H 0 0 0 0 0 0 -6.4659 -1.1965 0.5161 H 0 0 0 0 0 0 -5.3163 -1.4720 1.6995 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03814717 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -6.01428 > 0.0001103 > 1 $$$$ ZINC00601201 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.9500 1.4818 0.8487 C 0 0 0 0 0 0 2.8661 2.8884 0.8508 C 0 0 0 0 0 0 2.0326 3.5452 -0.0734 C 0 0 0 0 0 0 1.2876 2.7945 -1.0016 C 0 0 0 0 0 0 1.3748 1.3883 -1.0022 C 0 0 0 0 0 0 2.1987 0.7178 -0.0702 C 0 0 0 0 0 0 2.3027 -0.7393 -0.0588 C 0 0 0 0 0 0 3.4256 -1.5159 -0.0383 C 0 0 0 0 0 0 2.9307 -2.8479 -0.0703 C 0 0 0 0 0 0 1.6092 -2.8872 -0.0937 N 0 0 0 0 0 0 1.2077 -1.5957 -0.0606 N 0 0 0 0 0 0 -0.1786 -1.3070 -0.0354 C 0 0 0 0 0 0 -1.0530 -1.9899 -0.9108 C 0 0 0 0 0 0 -2.4351 -1.7124 -0.8943 C 0 0 0 0 0 0 -2.9398 -0.7521 0.0035 C 0 0 0 0 0 0 -2.0803 -0.0775 0.8912 C 0 0 0 0 0 0 -0.6989 -0.3574 0.8733 C 0 0 0 0 0 0 -4.6945 -0.3989 0.0502 S 0 0 0 0 0 0 -5.4046 -1.4289 -0.7189 O 0 0 0 0 0 0 -4.9108 1.0309 -0.2026 O 0 0 0 0 0 0 -5.0902 -0.6721 1.6797 N 0 0 0 0 0 0 3.7090 -4.1342 -0.0813 C 0 0 0 0 0 0 5.1058 -3.9277 0.0085 O 0 0 0 0 0 0 1.9274 5.2660 -0.0704 Cl 0 0 0 0 0 0 3.5926 0.9837 1.5606 H 0 0 0 0 0 0 3.4414 3.4651 1.5603 H 0 0 0 0 0 0 0.6512 3.2987 -1.7143 H 0 0 0 0 0 0 0.8044 0.8210 -1.7237 H 0 0 0 0 0 0 4.4561 -1.1948 -0.0230 H 0 0 0 0 0 0 -0.6576 -2.7277 -1.5946 H 0 0 0 0 0 0 -3.1072 -2.2302 -1.5633 H 0 0 0 0 0 0 -2.4909 0.6486 1.5781 H 0 0 0 0 0 0 -0.0410 0.1550 1.5600 H 0 0 0 0 0 0 -5.1098 -1.6760 1.8437 H 0 0 0 0 0 0 -6.0064 -0.2644 1.8529 H 0 0 0 0 0 0 3.3952 -4.7661 0.7504 H 0 0 0 0 0 0 3.4955 -4.6896 -0.9953 H 0 0 0 0 0 0 5.5298 -4.7710 -0.0046 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 24 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 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 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 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00601201 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -12.6235 > 7.47841e-05 > 1 $$$$ ZINC03814716 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.4628 4.8175 -0.2349 C 0 0 0 0 0 0 2.4346 3.3040 -0.1821 C 0 0 0 0 0 0 3.1058 2.6179 0.8495 C 0 0 0 0 0 0 3.0795 1.2107 0.8954 C 0 0 0 0 0 0 2.3834 0.4718 -0.0856 C 0 0 0 0 0 0 1.7235 1.1673 -1.1225 C 0 0 0 0 0 0 1.7450 2.5743 -1.1705 C 0 0 0 0 0 0 2.3528 -0.9893 -0.0288 C 0 0 0 0 0 0 3.3875 -1.8866 0.0005 C 0 0 0 0 0 0 2.7348 -3.1485 0.0154 C 0 0 0 0 0 0 1.4166 -3.0452 0.0039 N 0 0 0 0 0 0 1.1671 -1.7163 -0.0013 N 0 0 0 0 0 0 -0.1778 -1.2686 0.0115 C 0 0 0 0 0 0 -1.1325 -1.8950 -0.8220 C 0 0 0 0 0 0 -2.4734 -1.4596 -0.8208 C 0 0 0 0 0 0 -2.8580 -0.3976 0.0201 C 0 0 0 0 0 0 -1.9201 0.2229 0.8665 C 0 0 0 0 0 0 -0.5802 -0.2147 0.8641 C 0 0 0 0 0 0 -4.5590 0.1607 0.0467 S 0 0 0 0 0 0 -5.3823 -0.7947 -0.7055 O 0 0 0 0 0 0 -4.6042 1.6004 -0.2366 O 0 0 0 0 0 0 -4.9904 -0.0294 1.6789 N 0 0 0 0 0 0 4.7804 -1.6396 -0.0024 C 0 0 0 0 0 0 5.9190 -1.4368 -0.0027 N 0 0 0 0 0 0 3.3073 5.1573 -0.8349 H 0 0 0 0 0 0 1.5467 5.2091 -0.6783 H 0 0 0 0 0 0 2.5591 5.2419 0.7650 H 0 0 0 0 0 0 3.6451 3.1667 1.6085 H 0 0 0 0 0 0 3.5978 0.6974 1.6927 H 0 0 0 0 0 0 1.1917 0.6188 -1.8869 H 0 0 0 0 0 0 1.2316 3.0892 -1.9702 H 0 0 0 0 0 0 3.1789 -4.1336 0.0302 H 0 0 0 0 0 0 -0.8324 -2.7114 -1.4637 H 0 0 0 0 0 0 -3.2053 -1.9337 -1.4587 H 0 0 0 0 0 0 -2.2392 1.0306 1.5095 H 0 0 0 0 0 0 0.1341 0.2614 1.5198 H 0 0 0 0 0 0 -5.1290 -1.0203 1.8635 H 0 0 0 0 0 0 -5.8529 0.4866 1.8378 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 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 3 0 0 0 M END > ZINC03814716 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -9.52996 > 7.78982e-05 > 1 $$$$ ZINC03814725 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.8036 -4.6493 -0.2188 C 0 0 0 0 0 0 -1.7740 -4.2488 0.7191 C 0 0 0 0 0 0 -2.2190 -2.9123 0.7448 C 0 0 0 0 0 0 -1.6965 -1.9625 -0.1590 C 0 0 0 0 0 0 -0.7326 -2.3783 -1.1045 C 0 0 0 0 0 0 -0.2839 -3.7132 -1.1326 C 0 0 0 0 0 0 -2.1708 -0.5816 -0.1175 C 0 0 0 0 0 0 -3.4560 -0.1187 -0.0980 C 0 0 0 0 0 0 -3.3186 1.2967 -0.0915 C 0 0 0 0 0 0 -2.0489 1.6713 -0.0928 N 0 0 0 0 0 0 -1.3305 0.5250 -0.0822 N 0 0 0 0 0 0 0.0838 0.5987 -0.0401 C 0 0 0 0 0 0 0.8213 -0.2226 0.8430 C 0 0 0 0 0 0 2.2280 -0.1410 0.8784 C 0 0 0 0 0 0 2.8951 0.7663 0.0339 C 0 0 0 0 0 0 2.1703 1.6017 -0.8379 C 0 0 0 0 0 0 0.7634 1.5175 -0.8719 C 0 0 0 0 0 0 4.6811 0.8711 0.1032 S 0 0 0 0 0 0 5.2586 -0.4484 -0.1807 O 0 0 0 0 0 0 5.1136 2.0695 -0.6271 O 0 0 0 0 0 0 4.9755 1.1895 1.7459 N 0 0 0 0 0 0 -4.3994 2.3420 -0.0742 C 0 0 0 0 0 0 -5.5658 1.8232 -0.4599 F 0 0 0 0 0 0 -4.5301 2.8538 1.1497 F 0 0 0 0 0 0 -0.4609 -5.6742 -0.2400 H 0 0 0 0 0 0 -2.1777 -4.9663 1.4189 H 0 0 0 0 0 0 -2.9631 -2.6107 1.4680 H 0 0 0 0 0 0 -0.3320 -1.6677 -1.8132 H 0 0 0 0 0 0 0.4577 -4.0185 -1.8569 H 0 0 0 0 0 0 -4.3640 -0.7022 -0.1039 H 0 0 0 0 0 0 0.3104 -0.9151 1.4962 H 0 0 0 0 0 0 2.8035 -0.7662 1.5459 H 0 0 0 0 0 0 2.6941 2.3009 -1.4735 H 0 0 0 0 0 0 0.1999 2.1574 -1.5359 H 0 0 0 0 0 0 5.9645 1.0306 1.9245 H 0 0 0 0 0 0 4.7296 2.1581 1.9367 H 0 0 0 0 0 0 -4.1641 3.1645 -0.7493 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 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 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 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 37 1 0 0 0 M END > ZINC03814725 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -3.51277 > 4.81737e-05 > 1 $$$$ ZINC00020206 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.9039 2.0503 0.7310 C 0 0 0 0 0 0 2.6737 3.4381 0.6485 C 0 0 0 0 0 0 1.7996 3.9501 -0.3277 C 0 0 0 0 0 0 1.1590 3.0744 -1.2231 C 0 0 0 0 0 0 1.3906 1.6871 -1.1393 C 0 0 0 0 0 0 2.2580 1.1613 -0.1554 C 0 0 0 0 0 0 2.5106 -0.2739 -0.0605 C 0 0 0 0 0 0 3.7089 -0.9293 -0.0165 C 0 0 0 0 0 0 3.3466 -2.3034 0.0319 C 0 0 0 0 0 0 2.0342 -2.4782 0.0326 N 0 0 0 0 0 0 1.5055 -1.2335 0.0035 N 0 0 0 0 0 0 0.0967 -1.0829 0.0364 C 0 0 0 0 0 0 -0.7172 -1.9178 -0.7630 C 0 0 0 0 0 0 -2.1203 -1.7815 -0.7351 C 0 0 0 0 0 0 -2.7078 -0.8137 0.1022 C 0 0 0 0 0 0 -1.9077 0.0184 0.9077 C 0 0 0 0 0 0 -0.5053 -0.1210 0.8797 C 0 0 0 0 0 0 -4.4867 -0.6115 0.1382 S 0 0 0 0 0 0 -5.0723 -1.3973 -0.9554 O 0 0 0 0 0 0 -4.9676 -0.7392 1.5192 O 0 0 0 0 0 0 -4.6865 1.0181 -0.2981 N 0 0 0 0 0 0 4.3718 -3.3377 0.0692 C 0 0 0 0 0 0 5.1905 -4.1560 0.0985 N 0 0 0 0 0 0 1.5770 5.2818 -0.4067 F 0 0 0 0 0 0 3.5767 1.6662 1.4843 H 0 0 0 0 0 0 3.1663 4.1143 1.3318 H 0 0 0 0 0 0 0.4927 3.4718 -1.9745 H 0 0 0 0 0 0 0.8985 1.0235 -1.8358 H 0 0 0 0 0 0 4.6982 -0.4975 -0.0378 H 0 0 0 0 0 0 -0.2620 -2.6665 -1.3961 H 0 0 0 0 0 0 -2.7460 -2.4176 -1.3447 H 0 0 0 0 0 0 -2.3810 0.7504 1.5465 H 0 0 0 0 0 0 0.1036 0.5081 1.5124 H 0 0 0 0 0 0 -4.5608 1.1002 -1.3042 H 0 0 0 0 0 0 -5.6280 1.2993 -0.0329 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 3 0 0 0 M END > ZINC00020206 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 1.20617 > 8.22319e-05 > 1 $$$$ ZINC00009969 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.4483 0.8758 -1.0678 C 0 0 0 0 0 0 -4.5688 -0.2641 0.0460 S 0 0 0 0 0 0 -4.5573 -1.5833 -0.6005 O 0 0 0 0 0 0 -5.1466 -0.0967 1.3864 O 0 0 0 0 0 0 -2.8915 0.3614 0.0757 C 0 0 0 0 0 0 -2.5270 1.3341 1.0267 C 0 0 0 0 0 0 -1.2171 1.8548 1.0265 C 0 0 0 0 0 0 -0.2774 1.4057 0.0728 C 0 0 0 0 0 0 -0.6561 0.4410 -0.8888 C 0 0 0 0 0 0 -1.9653 -0.0807 -0.8884 C 0 0 0 0 0 0 1.0901 1.9586 0.0889 C 0 0 0 0 0 0 2.2299 1.2465 -0.0385 C 0 0 0 0 0 0 3.3444 2.1991 -0.0509 C 0 0 0 0 0 0 4.5404 1.9249 -0.1145 O 0 0 0 0 0 0 2.8452 3.6309 0.0167 C 0 0 0 0 0 0 1.3239 3.4575 0.0941 C 0 0 0 0 0 0 2.3822 -0.2257 -0.0139 C 0 0 0 0 0 0 1.6752 -1.0079 0.9278 C 0 0 0 0 0 0 1.8177 -2.4084 0.9363 C 0 0 0 0 0 0 2.6651 -3.0371 0.0055 C 0 0 0 0 0 0 3.3737 -2.2645 -0.9330 C 0 0 0 0 0 0 3.2344 -0.8634 -0.9433 C 0 0 0 0 0 0 4.1867 -2.8689 -1.8305 F 0 0 0 0 0 0 1.1372 -3.1497 1.8410 F 0 0 0 0 0 0 -4.9846 0.8378 -2.0508 H 0 0 0 0 0 0 -6.4847 0.5511 -1.1325 H 0 0 0 0 0 0 -5.3982 1.8813 -0.6567 H 0 0 0 0 0 0 -3.2526 1.6661 1.7560 H 0 0 0 0 0 0 -0.9384 2.5908 1.7670 H 0 0 0 0 0 0 0.0519 0.0968 -1.6293 H 0 0 0 0 0 0 -2.2640 -0.8225 -1.6158 H 0 0 0 0 0 0 3.1531 4.1816 -0.8721 H 0 0 0 0 0 0 3.2477 4.1263 0.9003 H 0 0 0 0 0 0 0.8341 3.9136 -0.7671 H 0 0 0 0 0 0 0.9189 3.9107 0.9991 H 0 0 0 0 0 0 1.0218 -0.5438 1.6523 H 0 0 0 0 0 0 2.7727 -4.1113 0.0126 H 0 0 0 0 0 0 3.7902 -0.2849 -1.6677 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 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 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 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 M END > ZINC00009969 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -3.8374 > 9.94366e-05 > 1 $$$$ ZINC03814618 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.4146 -1.1194 1.1255 C 0 0 0 0 0 0 -4.5152 0.1971 0.2468 S 0 0 0 0 0 0 -5.0422 0.2542 -1.1225 O 0 0 0 0 0 0 -4.5288 1.3894 1.1036 O 0 0 0 0 0 0 -2.8258 -0.3949 0.1585 C 0 0 0 0 0 0 -1.9280 -0.1050 1.2059 C 0 0 0 0 0 0 -0.6035 -0.5868 1.1420 C 0 0 0 0 0 0 -0.1813 -1.3517 0.0330 C 0 0 0 0 0 0 -1.0913 -1.6584 -0.9990 C 0 0 0 0 0 0 -2.4174 -1.1802 -0.9389 C 0 0 0 0 0 0 1.1301 -1.8546 -0.0360 N 0 0 0 0 0 0 1.5997 -3.1643 -0.0471 C 0 0 0 0 0 0 2.9719 -3.0685 -0.0916 C 0 0 0 0 0 0 3.3204 -1.7167 -0.1194 N 0 0 0 0 0 0 2.1883 -1.0234 -0.1061 C 0 0 0 0 0 0 2.1593 0.4341 -0.1533 C 0 0 0 0 0 0 1.4878 1.1056 -1.1969 C 0 0 0 0 0 0 1.4501 2.5142 -1.2207 C 0 0 0 0 0 0 2.0890 3.2533 -0.2060 C 0 0 0 0 0 0 2.7699 2.5850 0.8300 C 0 0 0 0 0 0 2.8071 1.1764 0.8542 C 0 0 0 0 0 0 2.0391 4.9764 -0.2341 Cl 0 0 0 0 0 0 3.9325 -4.1232 -0.1056 C 0 0 0 0 0 0 4.6936 -4.9970 -0.1148 N 0 0 0 0 0 0 -5.3490 -2.0428 0.5547 H 0 0 0 0 0 0 -4.9880 -1.2454 2.1181 H 0 0 0 0 0 0 -6.4561 -0.8143 1.2106 H 0 0 0 0 0 0 -2.2559 0.4930 2.0446 H 0 0 0 0 0 0 0.0960 -0.3696 1.9356 H 0 0 0 0 0 0 -0.7605 -2.2554 -1.8358 H 0 0 0 0 0 0 -3.1183 -1.4005 -1.7318 H 0 0 0 0 0 0 0.9637 -4.0383 -0.0082 H 0 0 0 0 0 0 1.0172 0.5385 -1.9863 H 0 0 0 0 0 0 0.9403 3.0313 -2.0205 H 0 0 0 0 0 0 3.2682 3.1533 1.6017 H 0 0 0 0 0 0 3.3364 0.6568 1.6403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 23 24 3 0 0 0 M END > ZINC03814618 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -2.38242 > 7.32766e-05 > 1 $$$$ ZINC03814617 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.4564 -1.3423 1.0190 C 0 0 0 0 0 0 -4.6060 0.0098 0.1457 S 0 0 0 0 0 0 -5.0831 0.0074 -1.2431 O 0 0 0 0 0 0 -4.7262 1.2154 0.9750 O 0 0 0 0 0 0 -2.8819 -0.4797 0.1341 C 0 0 0 0 0 0 -2.0440 -0.1120 1.2066 C 0 0 0 0 0 0 -0.6926 -0.5172 1.2054 C 0 0 0 0 0 0 -0.1843 -1.2833 0.1341 C 0 0 0 0 0 0 -1.0339 -1.6671 -0.9232 C 0 0 0 0 0 0 -2.3865 -1.2657 -0.9262 C 0 0 0 0 0 0 1.1530 -1.7118 0.1289 N 0 0 0 0 0 0 1.6858 -2.9939 0.1713 C 0 0 0 0 0 0 3.0475 -2.8179 0.1746 C 0 0 0 0 0 0 3.3327 -1.4551 0.1233 N 0 0 0 0 0 0 2.1652 -0.8242 0.0757 C 0 0 0 0 0 0 2.0578 0.6277 -0.0127 C 0 0 0 0 0 0 1.3962 1.2334 -1.1017 C 0 0 0 0 0 0 1.2819 2.6367 -1.1664 C 0 0 0 0 0 0 1.8343 3.4360 -0.1465 C 0 0 0 0 0 0 2.5051 2.8337 0.9357 C 0 0 0 0 0 0 2.6187 1.4305 1.0004 C 0 0 0 0 0 0 1.6913 5.1525 -0.2248 Cl 0 0 0 0 0 0 4.1380 -3.8425 0.2241 C 0 0 0 0 0 0 3.6739 -5.0931 0.2819 F 0 0 0 0 0 0 -5.3114 -2.2708 0.4714 H 0 0 0 0 0 0 -5.0605 -1.4223 2.0288 H 0 0 0 0 0 0 -6.5171 -1.1012 1.0587 H 0 0 0 0 0 0 -2.4383 0.4849 2.0168 H 0 0 0 0 0 0 -0.0373 -0.2424 2.0185 H 0 0 0 0 0 0 -0.6350 -2.2655 -1.7287 H 0 0 0 0 0 0 -3.0418 -1.5471 -1.7384 H 0 0 0 0 0 0 1.0978 -3.9014 0.2100 H 0 0 0 0 0 0 0.9925 0.6192 -1.8928 H 0 0 0 0 0 0 0.7793 3.1032 -2.0010 H 0 0 0 0 0 0 2.9365 3.4483 1.7120 H 0 0 0 0 0 0 3.1398 0.9597 1.8219 H 0 0 0 0 0 0 4.7721 -3.7746 -0.6591 H 0 0 0 0 0 0 4.7700 -3.6925 1.0986 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 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 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 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 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 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03814617 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -25.6631 > 7.70787e-05 > 1 $$$$ ZINC03814654 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.1799 -4.2361 -1.2402 C 0 0 0 0 0 0 -3.7566 -3.3052 -0.3367 O 0 0 0 0 0 0 -3.2689 -2.0153 -0.3249 C 0 0 0 0 0 0 -2.2372 -1.5516 -1.1799 C 0 0 0 0 0 0 -1.7921 -0.2176 -1.1045 C 0 0 0 0 0 0 -2.3653 0.6723 -0.1718 C 0 0 0 0 0 0 -3.3959 0.2187 0.6749 C 0 0 0 0 0 0 -3.8421 -1.1139 0.5989 C 0 0 0 0 0 0 -4.8301 -1.5286 1.4277 F 0 0 0 0 0 0 -1.9059 2.0711 -0.0719 C 0 0 0 0 0 0 -0.6307 2.5006 -0.1026 C 0 0 0 0 0 0 -0.5511 4.0084 -0.0598 C 0 0 0 0 0 0 -2.0099 4.4924 -0.0613 C 0 0 0 0 0 0 -2.8800 3.2256 -0.0852 C 0 0 0 0 0 0 0.5803 1.6609 -0.0318 C 0 0 0 0 0 0 1.6596 1.9286 -0.9020 C 0 0 0 0 0 0 2.8195 1.1291 -0.8543 C 0 0 0 0 0 0 2.8958 0.0644 0.0635 C 0 0 0 0 0 0 1.8298 -0.2024 0.9441 C 0 0 0 0 0 0 0.6709 0.5983 0.8962 C 0 0 0 0 0 0 4.3796 -0.9359 0.1190 S 0 0 0 0 0 0 4.3547 -1.7504 1.3406 O 0 0 0 0 0 0 4.6110 -1.5392 -1.1992 O 0 0 0 0 0 0 5.6047 0.2188 0.3493 N 0 0 0 0 0 0 -3.3222 -3.9270 -2.2765 H 0 0 0 0 0 0 -2.1154 -4.3745 -1.0457 H 0 0 0 0 0 0 -3.6652 -5.2042 -1.1163 H 0 0 0 0 0 0 -1.7698 -2.1999 -1.9045 H 0 0 0 0 0 0 -1.0076 0.1190 -1.7672 H 0 0 0 0 0 0 -3.8485 0.8829 1.3953 H 0 0 0 0 0 0 -0.0325 4.3246 0.8462 H 0 0 0 0 0 0 -0.0017 4.3918 -0.9198 H 0 0 0 0 0 0 -2.2119 5.1180 -0.9319 H 0 0 0 0 0 0 -2.2202 5.0920 0.8254 H 0 0 0 0 0 0 -3.4890 3.1835 -0.9892 H 0 0 0 0 0 0 -3.5455 3.1814 0.7772 H 0 0 0 0 0 0 1.5993 2.7388 -1.6142 H 0 0 0 0 0 0 3.6514 1.3175 -1.5177 H 0 0 0 0 0 0 1.9046 -1.0191 1.6476 H 0 0 0 0 0 0 -0.1471 0.3926 1.5720 H 0 0 0 0 0 0 5.5748 0.5324 1.3167 H 0 0 0 0 0 0 6.4970 -0.2261 0.1463 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 10 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03814654 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.8585 > 6.10834e-05 > 1 $$$$ ZINC03814684 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.7196 1.9846 0.8176 C 0 0 0 0 0 0 2.4850 3.3730 0.8717 C 0 0 0 0 0 0 1.5563 3.9648 -0.0045 C 0 0 0 0 0 0 0.8665 3.1677 -0.9366 C 0 0 0 0 0 0 1.1040 1.7800 -0.9893 C 0 0 0 0 0 0 2.0253 1.1734 -0.1059 C 0 0 0 0 0 0 2.2854 -0.2635 -0.1501 C 0 0 0 0 0 0 3.4860 -0.9143 -0.1947 C 0 0 0 0 0 0 3.1380 -2.2934 -0.2566 C 0 0 0 0 0 0 1.8260 -2.4697 -0.2420 N 0 0 0 0 0 0 1.2888 -1.2317 -0.1478 N 0 0 0 0 0 0 -0.1187 -1.0953 -0.0670 C 0 0 0 0 0 0 -0.9464 -1.8374 -0.9395 C 0 0 0 0 0 0 -2.3484 -1.7097 -0.8673 C 0 0 0 0 0 0 -2.9203 -0.8412 0.0816 C 0 0 0 0 0 0 -2.1060 -0.1095 0.9676 C 0 0 0 0 0 0 -0.7041 -0.2393 0.8938 C 0 0 0 0 0 0 -4.7027 -0.6985 0.1769 S 0 0 0 0 0 0 -5.2187 -0.1816 -1.0964 O 0 0 0 0 0 0 -5.0555 -0.0721 1.4574 O 0 0 0 0 0 0 -5.2083 -2.3168 0.2893 N 0 0 0 0 0 0 4.0296 -3.5020 -0.3425 C 0 0 0 0 0 0 5.4378 -3.2049 -0.0395 C 0 0 0 0 0 0 6.5473 -2.9721 0.1980 N 0 0 0 0 0 0 1.2666 5.6629 0.0622 Cl 0 0 0 0 0 0 3.4347 1.5384 1.4938 H 0 0 0 0 0 0 3.0174 3.9860 1.5842 H 0 0 0 0 0 0 0.1570 3.6227 -1.6124 H 0 0 0 0 0 0 0.5740 1.1784 -1.7138 H 0 0 0 0 0 0 4.4695 -0.4660 -0.1999 H 0 0 0 0 0 0 -0.5013 -2.5042 -1.6644 H 0 0 0 0 0 0 -2.9910 -2.2692 -1.5318 H 0 0 0 0 0 0 -2.5603 0.5448 1.6977 H 0 0 0 0 0 0 -0.0805 0.3167 1.5786 H 0 0 0 0 0 0 -6.2068 -2.3483 0.0954 H 0 0 0 0 0 0 -5.0170 -2.6515 1.2309 H 0 0 0 0 0 0 3.6990 -4.2714 0.3546 H 0 0 0 0 0 0 3.9899 -3.9336 -1.3419 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 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 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 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 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 3 0 0 0 M END > ZINC03814684 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -3.11965 > 9.85333e-05 > 1 $$$$ ZINC03814693 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.8483 -1.5855 -0.8525 C 0 0 0 0 0 0 -2.2388 -1.8164 -0.8787 C 0 0 0 0 0 0 -3.0918 -1.0076 -0.1033 C 0 0 0 0 0 0 -2.5683 0.0197 0.7039 C 0 0 0 0 0 0 -1.1776 0.2483 0.7287 C 0 0 0 0 0 0 -0.3120 -0.5468 -0.0571 C 0 0 0 0 0 0 1.0872 -0.3246 -0.0365 N 0 0 0 0 0 0 1.8076 0.8603 -0.0309 C 0 0 0 0 0 0 3.1370 0.5564 0.0273 C 0 0 0 0 0 0 3.1596 -0.8687 0.0333 C 0 0 0 0 0 0 1.9317 -1.3808 -0.0135 N 0 0 0 0 0 0 4.3690 -1.7803 0.0776 C 0 0 0 0 0 0 4.3269 -2.5532 1.1634 F 0 0 0 0 0 0 4.4057 -2.5533 -1.0085 F 0 0 0 0 0 0 5.4850 -1.0504 0.1182 F 0 0 0 0 0 0 1.3367 2.2154 -0.1114 C 0 0 0 0 0 0 0.3701 2.5397 -0.9961 C 0 0 0 0 0 0 -0.2739 3.9099 -1.1156 C 0 0 0 0 0 0 0.0069 4.7977 0.1059 C 0 0 0 0 0 0 1.4755 4.6939 0.5285 C 0 0 0 0 0 0 1.8472 3.2456 0.8932 C 0 0 0 0 0 0 -4.8592 -1.2940 -0.1101 S 0 0 0 0 0 0 -5.1340 -2.5439 -0.8302 O 0 0 0 0 0 0 -5.5539 -0.0458 -0.4485 O 0 0 0 0 0 0 -5.1928 -1.6099 1.5254 N 0 0 0 0 0 0 -0.1887 -2.2051 -1.4437 H 0 0 0 0 0 0 -2.6524 -2.6073 -1.4876 H 0 0 0 0 0 0 -3.2411 0.6223 1.2971 H 0 0 0 0 0 0 -0.7790 1.0335 1.3546 H 0 0 0 0 0 0 3.9755 1.2355 0.0425 H 0 0 0 0 0 0 0.0100 1.7948 -1.6924 H 0 0 0 0 0 0 0.1045 4.3829 -2.0225 H 0 0 0 0 0 0 -1.3501 3.7909 -1.2470 H 0 0 0 0 0 0 -0.2549 5.8331 -0.1162 H 0 0 0 0 0 0 -0.6299 4.4906 0.9369 H 0 0 0 0 0 0 2.1099 5.0397 -0.2891 H 0 0 0 0 0 0 1.6755 5.3543 1.3732 H 0 0 0 0 0 0 1.4499 2.9864 1.8752 H 0 0 0 0 0 0 2.9326 3.1782 0.9686 H 0 0 0 0 0 0 -4.8619 -2.5460 1.7479 H 0 0 0 0 0 0 -6.1996 -1.5471 1.6582 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 22 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 1 0 0 0 7 11 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 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 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 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03814693 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 14.9667 > 6.4526e-05 > 1 $$$$ ZINC03814567 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.0527 4.2424 -0.0594 C 0 0 0 0 0 0 3.0047 3.1852 -0.0582 C 0 0 0 0 0 0 3.2819 1.8818 -0.0508 N 0 0 0 0 0 0 2.1433 1.0643 -0.0408 C 0 0 0 0 0 0 0.9757 1.8025 -0.0692 C 0 0 0 0 0 0 1.2843 3.5225 -0.0691 S 0 0 0 0 0 0 -0.4146 1.3590 -0.1247 C 0 0 0 0 0 0 -0.8129 0.3641 -1.0471 C 0 0 0 0 0 0 -2.1524 -0.0709 -1.1015 C 0 0 0 0 0 0 -3.1013 0.4917 -0.2279 C 0 0 0 0 0 0 -2.7231 1.4858 0.6925 C 0 0 0 0 0 0 -1.3819 1.9155 0.7437 C 0 0 0 0 0 0 -4.8135 -0.0272 -0.3006 S 0 0 0 0 0 0 -5.0129 -0.8295 -1.5144 O 0 0 0 0 0 0 -5.2361 -0.5135 1.0184 O 0 0 0 0 0 0 -5.6377 1.4347 -0.5663 N 0 0 0 0 0 0 2.3288 -0.3911 0.0033 C 0 0 0 0 0 0 3.3733 -0.9993 -0.7246 C 0 0 0 0 0 0 3.5547 -2.3960 -0.6913 C 0 0 0 0 0 0 2.6898 -3.2139 0.0779 C 0 0 0 0 0 0 1.6497 -2.6000 0.8087 C 0 0 0 0 0 0 1.4725 -1.2050 0.7733 C 0 0 0 0 0 0 0.8083 -3.3548 1.5549 F 0 0 0 0 0 0 2.7992 -4.5861 0.1613 O 0 0 0 0 0 0 3.8455 -5.2242 -0.5550 C 0 0 0 0 0 0 4.7389 4.0881 0.7734 H 0 0 0 0 0 0 4.6166 4.2060 -0.9913 H 0 0 0 0 0 0 3.5983 5.2282 0.0388 H 0 0 0 0 0 0 -0.0886 -0.0711 -1.7210 H 0 0 0 0 0 0 -2.4554 -0.8318 -1.8063 H 0 0 0 0 0 0 -3.4670 1.9063 1.3538 H 0 0 0 0 0 0 -1.0975 2.6734 1.4595 H 0 0 0 0 0 0 -5.5063 1.7067 -1.5377 H 0 0 0 0 0 0 -6.6235 1.2780 -0.3691 H 0 0 0 0 0 0 4.0417 -0.3873 -1.3138 H 0 0 0 0 0 0 4.3668 -2.8145 -1.2648 H 0 0 0 0 0 0 0.6720 -0.7649 1.3485 H 0 0 0 0 0 0 3.7513 -5.0604 -1.6293 H 0 0 0 0 0 0 4.8253 -4.8814 -0.2200 H 0 0 0 0 0 0 3.7959 -6.2990 -0.3807 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 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 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 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 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 24 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03814567 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -7.61603 > 0.000124893 > 1 $$$$ ZINC03814580 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.2300 -2.1795 1.1784 C 0 0 0 0 0 0 -4.8797 -0.6519 0.2521 S 0 0 0 0 0 0 -5.3896 -0.8364 -1.1125 O 0 0 0 0 0 0 -5.3346 0.4768 1.0737 O 0 0 0 0 0 0 -3.0909 -0.5816 0.1640 C 0 0 0 0 0 0 -2.3648 0.0496 1.1942 C 0 0 0 0 0 0 -0.9559 0.0878 1.1314 C 0 0 0 0 0 0 -0.2795 -0.4999 0.0404 C 0 0 0 0 0 0 -1.0109 -1.1513 -0.9736 C 0 0 0 0 0 0 -2.4200 -1.1938 -0.9144 C 0 0 0 0 0 0 1.1248 -0.4862 -0.0274 N 0 0 0 0 0 0 2.0485 -1.5275 -0.0113 C 0 0 0 0 0 0 3.2889 -0.9312 -0.0704 C 0 0 0 0 0 0 3.1098 0.4541 -0.1341 N 0 0 0 0 0 0 1.8006 0.6755 -0.1273 C 0 0 0 0 0 0 1.2258 2.0136 -0.2078 C 0 0 0 0 0 0 0.3635 2.3601 -1.2693 C 0 0 0 0 0 0 -0.2135 3.6446 -1.3206 C 0 0 0 0 0 0 0.0762 4.5865 -0.3137 C 0 0 0 0 0 0 0.9485 4.2472 0.7394 C 0 0 0 0 0 0 1.5243 2.9623 0.7901 C 0 0 0 0 0 0 4.6544 -1.5788 -0.0674 C 0 0 0 0 0 0 5.3366 -1.2871 -1.1758 F 0 0 0 0 0 0 5.3821 -1.1796 0.9768 F 0 0 0 0 0 0 4.5583 -2.9087 0.0011 F 0 0 0 0 0 0 -4.8268 -3.0304 0.6343 H 0 0 0 0 0 0 -4.7878 -2.1079 2.1695 H 0 0 0 0 0 0 -6.3106 -2.2783 1.2655 H 0 0 0 0 0 0 -2.8910 0.5105 2.0183 H 0 0 0 0 0 0 -0.3873 0.5732 1.9108 H 0 0 0 0 0 0 -0.4822 -1.6086 -1.7966 H 0 0 0 0 0 0 -2.9889 -1.6803 -1.6941 H 0 0 0 0 0 0 1.7903 -2.5750 0.0543 H 0 0 0 0 0 0 0.1581 1.6429 -2.0502 H 0 0 0 0 0 0 -0.8697 3.9117 -2.1365 H 0 0 0 0 0 0 -0.3606 5.5741 -0.3556 H 0 0 0 0 0 0 1.1821 4.9733 1.5047 H 0 0 0 0 0 0 2.2007 2.6966 1.5903 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 2 0 0 0 2 5 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 15 1 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 22 1 0 0 0 14 15 2 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 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03814580 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 9.90846 > 0.00012067 > 1 $$$$ ZINC03814581 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.9667 -3.1282 -0.0855 C 0 0 0 0 0 0 5.1743 -2.9692 -0.2986 S 0 0 0 0 0 0 4.9254 -1.3108 0.4108 C 0 0 0 0 0 0 3.4835 -0.8996 0.3259 C 0 0 0 0 0 0 2.3453 -1.6695 0.3094 C 0 0 0 0 0 0 1.2922 -0.7669 0.2388 N 0 0 0 0 0 0 1.7962 0.4811 0.1907 C 0 0 0 0 0 0 3.1211 0.4451 0.2674 N 0 0 0 0 0 0 1.0475 1.7277 0.0789 C 0 0 0 0 0 0 0.2138 1.9663 -1.0339 C 0 0 0 0 0 0 -0.5198 3.1665 -1.1220 C 0 0 0 0 0 0 -0.4157 4.1319 -0.1014 C 0 0 0 0 0 0 0.4249 3.9003 1.0048 C 0 0 0 0 0 0 1.1579 2.6999 1.0927 C 0 0 0 0 0 0 -1.3160 5.5985 -0.2081 Cl 0 0 0 0 0 0 -0.0931 -0.9903 0.2049 C 0 0 0 0 0 0 -0.6446 -1.7254 -0.8640 C 0 0 0 0 0 0 -2.0313 -1.9814 -0.9065 C 0 0 0 0 0 0 -2.8604 -1.4983 0.1264 C 0 0 0 0 0 0 -2.3125 -0.7827 1.2105 C 0 0 0 0 0 0 -0.9249 -0.5304 1.2485 C 0 0 0 0 0 0 -4.6180 -1.8464 0.0892 S 0 0 0 0 0 0 -5.0036 -2.0660 -1.3106 O 0 0 0 0 0 0 -5.2965 -0.8274 0.8999 O 0 0 0 0 0 0 -4.7842 -3.4371 0.9587 C 0 0 0 0 0 0 7.3061 -4.0916 -0.4660 H 0 0 0 0 0 0 7.4872 -2.3400 -0.6300 H 0 0 0 0 0 0 7.2344 -3.0596 0.9690 H 0 0 0 0 0 0 5.5529 -0.5987 -0.1255 H 0 0 0 0 0 0 5.2558 -1.3105 1.4491 H 0 0 0 0 0 0 2.2282 -2.7446 0.3463 H 0 0 0 0 0 0 0.1533 1.2336 -1.8250 H 0 0 0 0 0 0 -1.1557 3.3533 -1.9749 H 0 0 0 0 0 0 0.5111 4.6456 1.7817 H 0 0 0 0 0 0 1.8130 2.5171 1.9325 H 0 0 0 0 0 0 0.0067 -2.0837 -1.6475 H 0 0 0 0 0 0 -2.4632 -2.5356 -1.7278 H 0 0 0 0 0 0 -2.9582 -0.4243 1.9996 H 0 0 0 0 0 0 -0.4895 0.0176 2.0708 H 0 0 0 0 0 0 -4.2176 -4.1979 0.4266 H 0 0 0 0 0 0 -4.4231 -3.3278 1.9788 H 0 0 0 0 0 0 -5.8391 -3.7051 0.9692 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 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 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 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03814581 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -22.6942 > 0.000142177 > 1 $$$$ ZINC03814748 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -6.0451 1.7057 -0.0514 C 0 0 0 0 0 0 -4.6076 2.2073 -0.0314 C 0 0 0 0 0 0 -4.3591 3.4129 -0.0514 O 0 0 0 0 0 0 -3.5311 1.1760 0.0149 C 0 0 0 0 0 0 -3.6360 -0.1521 0.0582 N 0 0 0 0 0 0 -2.3338 -0.6378 0.1061 C 0 0 0 0 0 0 -1.4897 0.4512 0.0545 C 0 0 0 0 0 0 -2.2383 1.5973 0.0163 O 0 0 0 0 0 0 -0.0383 0.6086 0.0156 C 0 0 0 0 0 0 0.5630 1.7548 0.5808 C 0 0 0 0 0 0 1.9608 1.9276 0.5374 C 0 0 0 0 0 0 2.7722 0.9556 -0.0815 C 0 0 0 0 0 0 2.1840 -0.1894 -0.6615 C 0 0 0 0 0 0 0.7853 -0.3519 -0.6135 C 0 0 0 0 0 0 2.9351 -1.1442 -1.2606 F 0 0 0 0 0 0 4.5524 1.2045 -0.1191 S 0 0 0 0 0 0 5.0751 0.9652 -1.4700 O 0 0 0 0 0 0 4.8561 2.4536 0.5927 O 0 0 0 0 0 0 5.1570 -0.0352 0.8765 N 0 0 0 0 0 0 -2.0769 -2.0775 0.2066 C 0 0 0 0 0 0 -2.8881 -2.9926 -0.4988 C 0 0 0 0 0 0 -2.6427 -4.3773 -0.4152 C 0 0 0 0 0 0 -1.5845 -4.8578 0.3794 C 0 0 0 0 0 0 -0.7760 -3.9531 1.0936 C 0 0 0 0 0 0 -1.0240 -2.5689 1.0093 C 0 0 0 0 0 0 -6.2409 1.1035 0.8353 H 0 0 0 0 0 0 -6.2108 1.0881 -0.9335 H 0 0 0 0 0 0 -6.7411 2.5435 -0.0705 H 0 0 0 0 0 0 -0.0512 2.5101 1.0519 H 0 0 0 0 0 0 2.4116 2.8079 0.9720 H 0 0 0 0 0 0 0.3505 -1.2271 -1.0738 H 0 0 0 0 0 0 6.1180 -0.2240 0.5996 H 0 0 0 0 0 0 5.1048 0.2649 1.8467 H 0 0 0 0 0 0 -3.7023 -2.6275 -1.1085 H 0 0 0 0 0 0 -3.2676 -5.0699 -0.9605 H 0 0 0 0 0 0 -1.3958 -5.9200 0.4441 H 0 0 0 0 0 0 0.0328 -4.3213 1.7082 H 0 0 0 0 0 0 -0.4041 -1.8836 1.5687 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 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC03814748 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 15.0317 > 0.000118866 > 1 $$$$ ZINC03814586 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.0422 4.5539 0.1974 C 0 0 0 0 0 0 -0.9027 4.1895 -0.8571 C 0 0 0 0 0 0 -1.4978 2.9124 -0.8705 C 0 0 0 0 0 0 -1.2302 1.9966 0.1661 C 0 0 0 0 0 0 -0.3795 2.3686 1.2284 C 0 0 0 0 0 0 0.2166 3.6452 1.2425 C 0 0 0 0 0 0 -1.8248 0.6655 0.1251 C 0 0 0 0 0 0 -3.1373 0.4645 0.1206 N 0 0 0 0 0 0 -3.3373 -0.9193 0.1028 C 0 0 0 0 0 0 -2.1057 -1.5362 0.0830 C 0 0 0 0 0 0 -1.1661 -0.5092 0.0761 N 0 0 0 0 0 0 0.2388 -0.5468 0.0295 C 0 0 0 0 0 0 0.9394 -0.0082 -1.0714 C 0 0 0 0 0 0 2.3484 -0.0650 -1.1084 C 0 0 0 0 0 0 3.0493 -0.6686 -0.0454 C 0 0 0 0 0 0 2.3548 -1.2268 1.0470 C 0 0 0 0 0 0 0.9456 -1.1661 1.0805 C 0 0 0 0 0 0 4.8385 -0.7455 -0.1063 S 0 0 0 0 0 0 5.3802 0.6179 -0.1194 O 0 0 0 0 0 0 5.2881 -1.7453 0.8697 O 0 0 0 0 0 0 5.1360 -1.4112 -1.6399 N 0 0 0 0 0 0 -4.7128 -1.5455 0.1027 C 0 0 0 0 0 0 -5.4057 -1.2042 1.1901 F 0 0 0 0 0 0 -5.4194 -1.1720 -0.9652 F 0 0 0 0 0 0 -4.6373 -2.8783 0.0823 F 0 0 0 0 0 0 0.4092 5.5358 0.2106 H 0 0 0 0 0 0 -1.1128 4.8906 -1.6520 H 0 0 0 0 0 0 -2.1653 2.6278 -1.6715 H 0 0 0 0 0 0 -0.1983 1.6772 2.0380 H 0 0 0 0 0 0 0.8637 3.9321 2.0589 H 0 0 0 0 0 0 -1.8625 -2.5891 0.0578 H 0 0 0 0 0 0 0.3897 0.4531 -1.8783 H 0 0 0 0 0 0 2.8971 0.3533 -1.9400 H 0 0 0 0 0 0 2.9038 -1.6937 1.8523 H 0 0 0 0 0 0 0.3980 -1.5860 1.9110 H 0 0 0 0 0 0 6.0946 -1.1860 -1.9003 H 0 0 0 0 0 0 5.0129 -2.4202 -1.5892 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 31 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 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03814586 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.9517 > 8.34748e-05 > 1 $$$$ ZINC00838584 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.1782 3.6987 -0.3703 C 0 0 0 0 0 0 1.8945 2.6690 0.5184 C 0 0 0 0 0 0 1.3874 1.2603 0.2909 C 0 0 0 0 0 0 2.3812 0.4897 -0.1864 C 0 0 0 0 0 0 3.5904 1.3279 -0.2341 C 0 0 0 0 0 0 4.7171 0.9732 -0.5728 O 0 0 0 0 0 0 3.2510 2.5744 0.1304 O 0 0 0 0 0 0 2.3191 -0.9501 -0.5272 C 0 0 0 0 0 0 2.9712 -1.4331 -1.6842 C 0 0 0 0 0 0 2.8999 -2.7990 -2.0217 C 0 0 0 0 0 0 2.1753 -3.6897 -1.2061 C 0 0 0 0 0 0 1.5244 -3.2155 -0.0522 C 0 0 0 0 0 0 1.5951 -1.8514 0.2865 C 0 0 0 0 0 0 0.8304 -4.0714 0.7331 F 0 0 0 0 0 0 -0.0397 0.8819 0.3073 C 0 0 0 0 0 0 -0.7889 0.9797 1.5005 C 0 0 0 0 0 0 -2.1493 0.6112 1.5113 C 0 0 0 0 0 0 -2.7534 0.1350 0.3316 C 0 0 0 0 0 0 -2.0150 0.0393 -0.8634 C 0 0 0 0 0 0 -0.6553 0.4089 -0.8740 C 0 0 0 0 0 0 -4.4936 -0.2862 0.3342 S 0 0 0 0 0 0 -4.8869 -0.6134 1.7115 O 0 0 0 0 0 0 -4.7401 -1.2382 -0.7572 O 0 0 0 0 0 0 -5.3271 1.2701 -0.1091 C 0 0 0 0 0 0 1.8787 3.0754 2.0018 C 0 0 0 0 0 0 0.1249 3.7894 -0.1041 H 0 0 0 0 0 0 1.6319 4.6852 -0.2705 H 0 0 0 0 0 0 1.2317 3.4178 -1.4227 H 0 0 0 0 0 0 3.5330 -0.7601 -2.3174 H 0 0 0 0 0 0 3.4032 -3.1641 -2.9052 H 0 0 0 0 0 0 2.1181 -4.7381 -1.4596 H 0 0 0 0 0 0 1.0917 -1.5092 1.1782 H 0 0 0 0 0 0 -0.3274 1.3158 2.4170 H 0 0 0 0 0 0 -2.7312 0.6759 2.4200 H 0 0 0 0 0 0 -2.4942 -0.3273 -1.7603 H 0 0 0 0 0 0 -0.0877 0.3239 -1.7902 H 0 0 0 0 0 0 -5.0917 2.0233 0.6391 H 0 0 0 0 0 0 -4.9882 1.5848 -1.0933 H 0 0 0 0 0 0 -6.3991 1.0849 -0.1264 H 0 0 0 0 0 0 2.3458 2.3157 2.6298 H 0 0 0 0 0 0 2.4258 4.0064 2.1544 H 0 0 0 0 0 0 0.8646 3.2371 2.3648 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 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00838584 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -6.44068 > 8.57703e-05 > 1 $$$$ ZINC03814657 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.9228 -1.2762 0.9539 C 0 0 0 0 0 0 3.6815 -0.0888 0.9403 C 0 0 0 0 0 0 3.3913 0.9366 0.0144 C 0 0 0 0 0 0 2.3379 0.7542 -0.9077 C 0 0 0 0 0 0 1.5779 -0.4322 -0.8976 C 0 0 0 0 0 0 1.8644 -1.4499 0.0381 C 0 0 0 0 0 0 1.0784 -2.6986 0.0667 C 0 0 0 0 0 0 -0.2587 -2.8079 -0.0432 C 0 0 0 0 0 0 -0.6983 -4.2531 -0.0585 C 0 0 0 0 0 0 0.5997 -5.0737 0.0047 C 0 0 0 0 0 0 1.7474 -4.0531 0.0599 C 0 0 0 0 0 0 -1.2371 -1.7043 -0.0037 C 0 0 0 0 0 0 -1.1217 -0.6678 0.9508 C 0 0 0 0 0 0 -2.0611 0.3827 0.9716 C 0 0 0 0 0 0 -3.1147 0.3919 0.0374 C 0 0 0 0 0 0 -3.2438 -0.6422 -0.9090 C 0 0 0 0 0 0 -2.3032 -1.6918 -0.9296 C 0 0 0 0 0 0 -4.3260 1.7101 0.0612 S 0 0 0 0 0 0 -4.1752 2.4669 1.3106 O 0 0 0 0 0 0 -4.3436 2.3815 -1.2441 O 0 0 0 0 0 0 -5.7962 0.8691 0.1969 N 0 0 0 0 0 0 4.2204 2.2140 -0.0003 C 0 0 0 0 0 0 5.2907 2.0330 -0.7725 F 0 0 0 0 0 0 3.5125 3.2375 -0.4793 F 0 0 0 0 0 0 4.6268 2.5238 1.2315 F 0 0 0 0 0 0 3.1545 -2.0482 1.6732 H 0 0 0 0 0 0 4.4923 0.0402 1.6424 H 0 0 0 0 0 0 2.1146 1.5283 -1.6273 H 0 0 0 0 0 0 0.7772 -0.5578 -1.6124 H 0 0 0 0 0 0 -1.2675 -4.4745 -0.9615 H 0 0 0 0 0 0 -1.3338 -4.4550 0.8047 H 0 0 0 0 0 0 0.6085 -5.7155 0.8867 H 0 0 0 0 0 0 0.6960 -5.7203 -0.8686 H 0 0 0 0 0 0 2.3600 -4.1884 0.9515 H 0 0 0 0 0 0 2.3933 -4.1394 -0.8148 H 0 0 0 0 0 0 -0.3139 -0.6746 1.6686 H 0 0 0 0 0 0 -1.9779 1.1802 1.6959 H 0 0 0 0 0 0 -4.0623 -0.6161 -1.6140 H 0 0 0 0 0 0 -2.3996 -2.4794 -1.6629 H 0 0 0 0 0 0 -5.8918 0.5390 1.1544 H 0 0 0 0 0 0 -6.5484 1.5140 -0.0349 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 22 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 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 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 34 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03814657 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 11.7807 > 6.6353e-05 > 1 $$$$ ZINC03814656 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.9606 2.8314 1.1550 C 0 0 0 0 0 0 -3.5304 2.6142 0.9655 N 0 0 0 0 0 0 -2.7106 3.7974 1.2026 C 0 0 0 0 0 0 -2.9890 1.3877 0.7526 C 0 0 0 0 0 0 -1.8488 1.0129 1.5009 C 0 0 0 0 0 0 -1.2500 -0.2489 1.3317 C 0 0 0 0 0 0 -1.7781 -1.1616 0.3974 C 0 0 0 0 0 0 -2.9115 -0.8011 -0.3563 C 0 0 0 0 0 0 -3.5158 0.4610 -0.1922 C 0 0 0 0 0 0 -4.8622 0.8326 -1.2159 Cl 0 0 0 0 0 0 -1.1616 -2.4865 0.1945 C 0 0 0 0 0 0 0.1549 -2.7532 0.1100 C 0 0 0 0 0 0 0.4143 -4.2363 -0.0118 C 0 0 0 0 0 0 -0.9713 -4.8982 0.0573 C 0 0 0 0 0 0 -1.9834 -3.7535 0.2237 C 0 0 0 0 0 0 1.2448 -1.7657 -0.0079 C 0 0 0 0 0 0 2.4166 -1.9336 0.7620 C 0 0 0 0 0 0 3.4630 -0.9938 0.6685 C 0 0 0 0 0 0 3.3338 0.1108 -0.1945 C 0 0 0 0 0 0 2.1743 0.2802 -0.9754 C 0 0 0 0 0 0 1.1291 -0.6606 -0.8820 C 0 0 0 0 0 0 4.6766 1.2893 -0.3111 S 0 0 0 0 0 0 4.4484 2.1518 -1.4775 O 0 0 0 0 0 0 4.9487 1.8531 1.0168 O 0 0 0 0 0 0 6.0062 0.3079 -0.7061 N 0 0 0 0 0 0 -5.1459 3.5232 1.9777 H 0 0 0 0 0 0 -5.4067 3.2518 0.2527 H 0 0 0 0 0 0 -5.4767 1.8992 1.3894 H 0 0 0 0 0 0 -1.7512 3.7202 0.6886 H 0 0 0 0 0 0 -3.2077 4.6959 0.8341 H 0 0 0 0 0 0 -2.5201 3.9272 2.2686 H 0 0 0 0 0 0 -1.4299 1.6890 2.2307 H 0 0 0 0 0 0 -0.3860 -0.5114 1.9250 H 0 0 0 0 0 0 -3.3186 -1.4860 -1.0845 H 0 0 0 0 0 0 0.9047 -4.4491 -0.9625 H 0 0 0 0 0 0 1.0635 -4.5820 0.7930 H 0 0 0 0 0 0 -1.0308 -5.5957 0.8938 H 0 0 0 0 0 0 -1.1738 -5.4643 -0.8529 H 0 0 0 0 0 0 -2.5094 -3.8282 1.1764 H 0 0 0 0 0 0 -2.7241 -3.7553 -0.5763 H 0 0 0 0 0 0 2.5139 -2.7749 1.4327 H 0 0 0 0 0 0 4.3635 -1.1052 1.2553 H 0 0 0 0 0 0 2.0911 1.1298 -1.6378 H 0 0 0 0 0 0 0.2395 -0.5294 -1.4814 H 0 0 0 0 0 0 5.9301 0.0400 -1.6846 H 0 0 0 0 0 0 6.8532 0.8497 -0.5495 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 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03814656 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 17.5492 > 8.35414e-05 > 1 $$$$ ZINC03814712 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.4090 1.8044 0.8182 C 0 0 0 0 0 0 2.2020 3.1979 0.8356 C 0 0 0 0 0 0 1.3403 3.7936 -0.1039 C 0 0 0 0 0 0 0.6897 2.9946 -1.0622 C 0 0 0 0 0 0 0.9003 1.6017 -1.0788 C 0 0 0 0 0 0 1.7562 0.9912 -0.1340 C 0 0 0 0 0 0 1.9776 -0.4540 -0.1411 C 0 0 0 0 0 0 3.1380 -1.1707 -0.1527 C 0 0 0 0 0 0 2.7649 -2.5389 -0.1808 C 0 0 0 0 0 0 1.4444 -2.6614 -0.1940 N 0 0 0 0 0 0 0.9526 -1.3964 -0.1372 N 0 0 0 0 0 0 -0.4507 -1.2109 -0.0892 C 0 0 0 0 0 0 -1.2861 -1.9542 -0.9536 C 0 0 0 0 0 0 -2.6845 -1.7798 -0.9148 C 0 0 0 0 0 0 -3.2450 -0.8619 -0.0058 C 0 0 0 0 0 0 -2.4239 -0.1282 0.8712 C 0 0 0 0 0 0 -1.0260 -0.3051 0.8313 C 0 0 0 0 0 0 -5.0199 -0.6391 0.0686 S 0 0 0 0 0 0 -5.6636 -1.7165 -0.6938 O 0 0 0 0 0 0 -5.3438 0.7716 -0.1762 O 0 0 0 0 0 0 -5.3694 -0.9444 1.7030 N 0 0 0 0 0 0 3.6349 -3.7652 -0.2002 C 0 0 0 0 0 0 3.7052 -4.3979 1.0633 O 0 0 0 0 0 0 4.7473 -0.5414 -0.1603 Cl 0 0 0 0 0 0 1.0839 5.4982 -0.0821 Cl 0 0 0 0 0 0 3.0752 1.3565 1.5421 H 0 0 0 0 0 0 2.7054 3.8117 1.5684 H 0 0 0 0 0 0 0.0304 3.4525 -1.7853 H 0 0 0 0 0 0 0.3985 0.9990 -1.8222 H 0 0 0 0 0 0 -0.8500 -2.6609 -1.6455 H 0 0 0 0 0 0 -3.3272 -2.3447 -1.5746 H 0 0 0 0 0 0 -2.8766 0.5630 1.5677 H 0 0 0 0 0 0 -0.3995 0.2523 1.5124 H 0 0 0 0 0 0 -5.3110 -1.9473 1.8647 H 0 0 0 0 0 0 -6.3108 -0.6072 1.8915 H 0 0 0 0 0 0 3.2525 -4.4812 -0.9286 H 0 0 0 0 0 0 4.6451 -3.5076 -0.5199 H 0 0 0 0 0 0 4.1827 -5.2064 0.9686 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 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 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 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 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03814712 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 2.51638 > 5.54868e-05 > 1 $$$$ ZINC00602119 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.2243 -2.2348 1.1556 C 0 0 0 0 0 0 -4.8973 -0.7274 0.1885 S 0 0 0 0 0 0 -5.3941 -0.9614 -1.1732 O 0 0 0 0 0 0 -5.3798 0.4142 0.9758 O 0 0 0 0 0 0 -3.1094 -0.6249 0.1106 C 0 0 0 0 0 0 -2.4041 0.0585 1.1220 C 0 0 0 0 0 0 -0.9953 0.1168 1.0720 C 0 0 0 0 0 0 -0.2980 -0.5054 0.0141 C 0 0 0 0 0 0 -1.0085 -1.2044 -0.9830 C 0 0 0 0 0 0 -2.4175 -1.2661 -0.9371 C 0 0 0 0 0 0 1.1088 -0.4751 -0.0349 N 0 0 0 0 0 0 2.0280 -1.5201 0.0022 C 0 0 0 0 0 0 3.2735 -0.9354 -0.0415 C 0 0 0 0 0 0 3.1017 0.4499 -0.1177 N 0 0 0 0 0 0 1.7944 0.6842 -0.1354 C 0 0 0 0 0 0 1.2607 2.0386 -0.2316 C 0 0 0 0 0 0 1.6334 3.0149 0.7123 C 0 0 0 0 0 0 1.0921 4.3096 0.6032 C 0 0 0 0 0 0 0.2120 4.5830 -0.4578 C 0 0 0 0 0 0 -0.1407 3.6626 -1.3761 N 0 0 0 0 0 0 0.3989 2.4308 -1.2764 C 0 0 0 0 0 0 4.6347 -1.5909 -0.0112 C 0 0 0 0 0 0 5.3370 -1.3108 -1.1099 F 0 0 0 0 0 0 5.3469 -1.1878 1.0421 F 0 0 0 0 0 0 4.5296 -2.9196 0.0655 F 0 0 0 0 0 0 -4.8013 -3.0927 0.6381 H 0 0 0 0 0 0 -4.7906 -2.1268 2.1472 H 0 0 0 0 0 0 -6.3034 -2.3520 1.2383 H 0 0 0 0 0 0 -2.9467 0.5408 1.9228 H 0 0 0 0 0 0 -0.4429 0.6378 1.8397 H 0 0 0 0 0 0 -0.4645 -1.6853 -1.7824 H 0 0 0 0 0 0 -2.9706 -1.7909 -1.7033 H 0 0 0 0 0 0 1.7628 -2.5657 0.0717 H 0 0 0 0 0 0 2.3168 2.7680 1.5120 H 0 0 0 0 0 0 1.3539 5.0807 1.3125 H 0 0 0 0 0 0 -0.2226 5.5654 -0.5702 H 0 0 0 0 0 0 0.1026 1.7214 -2.0352 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 2 0 0 0 2 5 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 15 1 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 22 1 0 0 0 14 15 2 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 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC00602119 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -0.35848 > 0.000106168 > 1 $$$$ ZINC03814558 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.0579 -2.4934 1.4330 C 0 0 0 0 0 0 -4.8285 -1.1642 0.2108 S 0 0 0 0 0 0 -5.3523 -1.6541 -1.0716 O 0 0 0 0 0 0 -5.3553 0.0720 0.8048 O 0 0 0 0 0 0 -3.0514 -1.0051 0.0672 C 0 0 0 0 0 0 -2.3558 -0.1417 0.9335 C 0 0 0 0 0 0 -0.9529 -0.0464 0.8428 C 0 0 0 0 0 0 -0.2380 -0.8135 -0.1056 C 0 0 0 0 0 0 -0.9515 -1.6850 -0.9604 C 0 0 0 0 0 0 -2.3545 -1.7857 -0.8736 C 0 0 0 0 0 0 1.2151 -0.7031 -0.2018 C 0 0 0 0 0 0 2.0193 0.4195 -0.2404 C 0 0 0 0 0 0 3.3814 0.0879 -0.2756 N 0 0 0 0 0 0 3.6163 -1.2257 -0.2815 C 0 0 0 0 0 0 2.1445 -2.1818 -0.2470 S 0 0 0 0 0 0 4.9893 -1.8079 -0.3361 C 0 0 0 0 0 0 5.0916 -3.0876 0.3806 C 0 0 0 0 0 0 5.1737 -4.0957 0.9431 N 0 0 0 0 0 0 1.6432 1.8397 -0.2581 C 0 0 0 0 0 0 0.5211 2.2820 -0.9945 C 0 0 0 0 0 0 0.1615 3.6445 -1.0016 C 0 0 0 0 0 0 0.9238 4.5781 -0.2760 C 0 0 0 0 0 0 2.0460 4.1492 0.4561 C 0 0 0 0 0 0 2.4043 2.7863 0.4639 C 0 0 0 0 0 0 0.5792 5.8864 -0.2829 F 0 0 0 0 0 0 -4.5976 -3.4038 1.0559 H 0 0 0 0 0 0 -4.6001 -2.1925 2.3725 H 0 0 0 0 0 0 -6.1263 -2.6453 1.5709 H 0 0 0 0 0 0 -2.9032 0.4471 1.6559 H 0 0 0 0 0 0 -0.4250 0.6232 1.5073 H 0 0 0 0 0 0 -0.4251 -2.2780 -1.6948 H 0 0 0 0 0 0 -2.9016 -2.4488 -1.5287 H 0 0 0 0 0 0 5.2721 -1.9696 -1.3755 H 0 0 0 0 0 0 5.7011 -1.1102 0.1041 H 0 0 0 0 0 0 -0.0686 1.5763 -1.5612 H 0 0 0 0 0 0 -0.6980 3.9780 -1.5644 H 0 0 0 0 0 0 2.6302 4.8692 1.0099 H 0 0 0 0 0 0 3.2679 2.4650 1.0281 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 2 0 0 0 2 5 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 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 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 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 3 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03814558 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -11.1252 > 0.000105337 > 1 $$$$ ZINC00601195 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.3267 2.4513 -0.7098 C 0 0 0 0 0 0 -1.9355 3.7980 -0.5718 C 0 0 0 0 0 0 -0.9760 4.1572 0.3929 C 0 0 0 0 0 0 -0.4118 3.1694 1.2213 C 0 0 0 0 0 0 -0.8057 1.8239 1.0819 C 0 0 0 0 0 0 -1.7594 1.4505 0.1083 C 0 0 0 0 0 0 -2.1801 0.0602 -0.0462 C 0 0 0 0 0 0 -3.4461 -0.4501 -0.1002 C 0 0 0 0 0 0 -3.2531 -1.8543 -0.2175 C 0 0 0 0 0 0 -1.9696 -2.1767 -0.2505 N 0 0 0 0 0 0 -1.2974 -1.0060 -0.1701 N 0 0 0 0 0 0 0.1180 -1.0203 -0.2153 C 0 0 0 0 0 0 0.8343 -1.9601 0.5597 C 0 0 0 0 0 0 2.2432 -1.9841 0.5223 C 0 0 0 0 0 0 2.9333 -1.0685 -0.2946 C 0 0 0 0 0 0 2.2295 -0.1386 -1.0841 C 0 0 0 0 0 0 0.8204 -0.1167 -1.0451 C 0 0 0 0 0 0 4.7225 -1.1179 -0.3516 S 0 0 0 0 0 0 5.2615 -0.8030 0.9770 O 0 0 0 0 0 0 5.1734 -0.3998 -1.5505 O 0 0 0 0 0 0 5.0501 -2.7609 -0.6361 N 0 0 0 0 0 0 -4.2915 -2.9396 -0.2883 C 0 0 0 0 0 0 -4.3997 -3.5548 0.8893 F 0 0 0 0 0 0 -5.4778 -2.4369 -0.6321 F 0 0 0 0 0 0 -0.4953 5.8042 0.5611 Cl 0 0 0 0 0 0 -3.0641 2.1832 -1.4527 H 0 0 0 0 0 0 -2.3711 4.5573 -1.2048 H 0 0 0 0 0 0 0.3214 3.4456 1.9652 H 0 0 0 0 0 0 -0.3718 1.0738 1.7275 H 0 0 0 0 0 0 -4.3771 0.0928 -0.0385 H 0 0 0 0 0 0 0.2975 -2.6616 1.1828 H 0 0 0 0 0 0 2.8009 -2.6960 1.1136 H 0 0 0 0 0 0 2.7734 0.5501 -1.7145 H 0 0 0 0 0 0 0.2806 0.5919 -1.6562 H 0 0 0 0 0 0 6.0343 -2.9247 -0.4360 H 0 0 0 0 0 0 4.8440 -2.9686 -1.6106 H 0 0 0 0 0 0 -4.0247 -3.6940 -1.0282 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 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 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 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 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 37 1 0 0 0 M END > ZINC00601195 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -6.64074 > 6.6256e-05 > 1 $$$$ ZINC03814507 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.7584 6.2041 -0.3972 C 0 0 0 0 0 0 2.3191 4.7853 -0.7632 C 0 0 0 0 0 0 2.8078 3.8964 0.2303 O 0 0 0 0 0 0 2.5498 2.5502 0.0867 C 0 0 0 0 0 0 3.0942 1.6892 1.0591 C 0 0 0 0 0 0 2.8797 0.2993 0.9952 C 0 0 0 0 0 0 2.1077 -0.2561 -0.0440 C 0 0 0 0 0 0 1.5667 0.5997 -1.0258 C 0 0 0 0 0 0 1.7823 1.9901 -0.9642 C 0 0 0 0 0 0 1.8609 -1.6905 -0.0912 C 0 0 0 0 0 0 2.7003 -2.7870 -0.1409 C 0 0 0 0 0 0 1.9325 -3.9559 -0.1590 N 0 0 0 0 0 0 0.6765 -3.5372 -0.1107 C 0 0 0 0 0 0 0.5720 -2.2036 -0.0662 N 0 0 0 0 0 0 -0.6864 -1.5901 0.0338 C 0 0 0 0 0 0 -0.9235 -0.6306 1.0422 C 0 0 0 0 0 0 -2.1824 -0.0030 1.1480 C 0 0 0 0 0 0 -3.2046 -0.3399 0.2386 C 0 0 0 0 0 0 -2.9802 -1.2993 -0.7683 C 0 0 0 0 0 0 -1.7187 -1.9223 -0.8719 C 0 0 0 0 0 0 -4.8139 0.4388 0.3555 S 0 0 0 0 0 0 -4.8631 1.2177 1.5984 O 0 0 0 0 0 0 -5.1597 1.0297 -0.9421 O 0 0 0 0 0 0 -5.8501 -0.8864 0.5851 N 0 0 0 0 0 0 4.3986 -2.7887 -0.1765 Cl 0 0 0 0 0 0 2.3625 6.4956 0.5757 H 0 0 0 0 0 0 3.8453 6.2748 -0.3513 H 0 0 0 0 0 0 2.4054 6.9252 -1.1342 H 0 0 0 0 0 0 2.7188 4.5186 -1.7429 H 0 0 0 0 0 0 1.2301 4.7398 -0.8123 H 0 0 0 0 0 0 3.6872 2.1024 1.8618 H 0 0 0 0 0 0 3.3097 -0.3410 1.7524 H 0 0 0 0 0 0 0.9902 0.1868 -1.8406 H 0 0 0 0 0 0 1.3521 2.6054 -1.7388 H 0 0 0 0 0 0 -0.1627 -4.2195 -0.0921 H 0 0 0 0 0 0 -0.1283 -0.3705 1.7256 H 0 0 0 0 0 0 -2.3618 0.7378 1.9140 H 0 0 0 0 0 0 -3.7767 -1.5407 -1.4577 H 0 0 0 0 0 0 -1.5370 -2.6466 -1.6518 H 0 0 0 0 0 0 -5.8188 -1.1596 1.5651 H 0 0 0 0 0 0 -6.7928 -0.5947 0.3328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 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 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 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 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03814507 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -26.745 > 8.00436e-05 > 1 $$$$ ZINC03814548 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.7533 -0.0235 -0.0517 C 0 0 0 0 0 0 3.5395 -0.8951 0.0782 C 0 0 0 0 0 0 3.4074 -2.2461 0.2480 C 0 0 0 0 0 0 2.0340 -2.5946 0.2933 C 0 0 0 0 0 0 1.3301 -1.4300 0.1644 C 0 0 0 0 0 0 2.2448 -0.3826 0.0229 N 0 0 0 0 0 0 1.9202 0.9791 -0.1674 C 0 0 0 0 0 0 1.3377 1.4000 -1.3810 C 0 0 0 0 0 0 1.0050 2.7563 -1.5677 C 0 0 0 0 0 0 1.2546 3.6902 -0.5439 C 0 0 0 0 0 0 1.8384 3.2711 0.6671 C 0 0 0 0 0 0 2.1725 1.9154 0.8569 C 0 0 0 0 0 0 0.9318 4.9913 -0.7238 F 0 0 0 0 0 0 -0.1129 -1.2104 0.1442 C 0 0 0 0 0 0 -0.7283 -0.3181 1.0514 C 0 0 0 0 0 0 -2.1226 -0.1163 1.0234 C 0 0 0 0 0 0 -2.9084 -0.8225 0.0937 C 0 0 0 0 0 0 -2.3102 -1.7151 -0.8157 C 0 0 0 0 0 0 -0.9149 -1.9122 -0.7823 C 0 0 0 0 0 0 -4.6727 -0.5287 0.0205 S 0 0 0 0 0 0 -5.1166 -0.0541 1.3382 O 0 0 0 0 0 0 -5.3102 -1.6964 -0.6031 O 0 0 0 0 0 0 -4.8416 0.8633 -1.1402 C 0 0 0 0 0 0 4.4996 -3.2012 0.3587 C 0 0 0 0 0 0 5.3690 -3.9589 0.4461 N 0 0 0 0 0 0 4.9037 0.5700 0.8501 H 0 0 0 0 0 0 5.6545 -0.6160 -0.2117 H 0 0 0 0 0 0 4.6589 0.6599 -0.8961 H 0 0 0 0 0 0 1.6092 -3.5807 0.4153 H 0 0 0 0 0 0 1.1441 0.6816 -2.1642 H 0 0 0 0 0 0 0.5582 3.0848 -2.4943 H 0 0 0 0 0 0 2.0264 3.9930 1.4480 H 0 0 0 0 0 0 2.6162 1.5924 1.7874 H 0 0 0 0 0 0 -0.1287 0.2135 1.7763 H 0 0 0 0 0 0 -2.5957 0.5664 1.7150 H 0 0 0 0 0 0 -2.9262 -2.2489 -1.5254 H 0 0 0 0 0 0 -0.4568 -2.6038 -1.4752 H 0 0 0 0 0 0 -4.3023 1.7208 -0.7444 H 0 0 0 0 0 0 -4.4398 0.5682 -2.1066 H 0 0 0 0 0 0 -5.8997 1.0990 -1.2327 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 3 0 0 0 M END > ZINC03814548 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -8.10335 > 6.45432e-05 > 1 $$$$ ZINC03814621 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.1586 4.3431 0.4521 C 0 0 0 0 0 0 1.6972 3.0513 0.6015 C 0 0 0 0 0 0 1.2890 2.0360 -0.2848 C 0 0 0 0 0 0 0.3942 2.3860 -1.3167 C 0 0 0 0 0 0 -0.1436 3.6152 -1.4534 N 0 0 0 0 0 0 0.2447 4.5739 -0.5902 C 0 0 0 0 0 0 1.8188 0.6837 -0.1442 C 0 0 0 0 0 0 3.1252 0.4438 -0.1497 N 0 0 0 0 0 0 3.2934 -0.9376 -0.0161 C 0 0 0 0 0 0 2.0472 -1.5134 0.0857 C 0 0 0 0 0 0 1.1314 -0.4665 0.0256 N 0 0 0 0 0 0 -0.2742 -0.4884 0.1115 C 0 0 0 0 0 0 -1.0109 -1.2307 -0.8337 C 0 0 0 0 0 0 -2.4186 -1.2785 -0.7533 C 0 0 0 0 0 0 -3.0820 -0.5841 0.2779 C 0 0 0 0 0 0 -2.3512 0.1491 1.2347 C 0 0 0 0 0 0 -0.9435 0.1928 1.1511 C 0 0 0 0 0 0 -4.8693 -0.6666 0.3770 S 0 0 0 0 0 0 -5.4467 -0.1784 -0.8801 O 0 0 0 0 0 0 -5.2840 -0.1300 1.6787 O 0 0 0 0 0 0 -5.1623 -2.3379 0.4378 N 0 0 0 0 0 0 4.6524 -1.5980 0.0082 C 0 0 0 0 0 0 5.3266 -1.3706 -1.1199 F 0 0 0 0 0 0 5.3937 -1.1517 1.0234 F 0 0 0 0 0 0 4.5445 -2.9214 0.1469 F 0 0 0 0 0 0 1.4478 5.1436 1.1169 H 0 0 0 0 0 0 2.4055 2.8363 1.3886 H 0 0 0 0 0 0 0.0691 1.6450 -2.0323 H 0 0 0 0 0 0 -0.1890 5.5529 -0.7322 H 0 0 0 0 0 0 1.7791 -2.5533 0.2090 H 0 0 0 0 0 0 -0.4886 -1.7559 -1.6194 H 0 0 0 0 0 0 -2.9965 -1.8386 -1.4746 H 0 0 0 0 0 0 -2.8706 0.6730 2.0244 H 0 0 0 0 0 0 -0.3707 0.7472 1.8794 H 0 0 0 0 0 0 -6.1278 -2.4979 0.1554 H 0 0 0 0 0 0 -5.0167 -2.6617 1.3916 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03814621 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 0.590342 > 6.20645e-05 > 1 $$$$ ZINC03814616 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.1984 -2.3771 1.1782 C 0 0 0 0 0 0 -4.7236 -0.8486 0.3108 S 0 0 0 0 0 0 -5.2895 -0.9149 -1.0425 O 0 0 0 0 0 0 -5.0380 0.2783 1.1979 O 0 0 0 0 0 0 -2.9403 -0.9523 0.1652 C 0 0 0 0 0 0 -2.1245 -0.4494 1.1991 C 0 0 0 0 0 0 -0.7215 -0.5516 1.0915 C 0 0 0 0 0 0 -0.1405 -1.1508 -0.0470 C 0 0 0 0 0 0 -0.9631 -1.6725 -1.0659 C 0 0 0 0 0 0 -2.3668 -1.5745 -0.9625 C 0 0 0 0 0 0 1.2537 -1.2783 -0.1587 N 0 0 0 0 0 0 2.0531 -2.4137 -0.2065 C 0 0 0 0 0 0 3.3428 -1.9452 -0.2735 C 0 0 0 0 0 0 3.3212 -0.5514 -0.2793 N 0 0 0 0 0 0 2.0449 -0.1898 -0.2286 C 0 0 0 0 0 0 1.6219 1.2062 -0.2400 C 0 0 0 0 0 0 0.7658 1.6893 -1.2522 C 0 0 0 0 0 0 0.3488 3.0355 -1.2411 C 0 0 0 0 0 0 0.7921 3.9017 -0.2225 C 0 0 0 0 0 0 1.6559 3.4242 0.7823 C 0 0 0 0 0 0 2.0722 2.0780 0.7713 C 0 0 0 0 0 0 0.2789 5.5477 -0.2081 Cl 0 0 0 0 0 0 4.6313 -2.7106 -0.3236 C 0 0 0 0 0 0 5.2810 -2.6808 0.8402 F 0 0 0 0 0 0 4.4541 -3.9834 -0.6812 F 0 0 0 0 0 0 -4.8987 -3.2363 0.5824 H 0 0 0 0 0 0 -4.7218 -2.3980 2.1556 H 0 0 0 0 0 0 -6.2803 -2.3726 1.2977 H 0 0 0 0 0 0 -2.5771 0.0191 2.0615 H 0 0 0 0 0 0 -0.0825 -0.1699 1.8740 H 0 0 0 0 0 0 -0.5056 -2.1412 -1.9244 H 0 0 0 0 0 0 -3.0043 -1.9626 -1.7443 H 0 0 0 0 0 0 1.6769 -3.4273 -0.1705 H 0 0 0 0 0 0 0.4448 1.0286 -2.0438 H 0 0 0 0 0 0 -0.3034 3.4090 -2.0168 H 0 0 0 0 0 0 2.0028 4.0919 1.5572 H 0 0 0 0 0 0 2.7426 1.7047 1.5326 H 0 0 0 0 0 0 5.3000 -2.2683 -1.0610 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 2 0 0 0 2 5 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 15 1 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 23 1 0 0 0 14 15 2 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 23 24 1 0 0 0 23 25 1 0 0 0 23 38 1 0 0 0 M END > ZINC03814616 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -20.9127 > 4.17875e-05 > 1 $$$$ ZINC03814713 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.5555 1.7252 0.6976 C 0 0 0 0 0 0 2.4322 3.1225 0.5667 C 0 0 0 0 0 0 1.5892 3.6660 -0.4201 C 0 0 0 0 0 0 0.8734 2.8104 -1.2777 C 0 0 0 0 0 0 0.9999 1.4134 -1.1463 C 0 0 0 0 0 0 1.8364 0.8561 -0.1523 C 0 0 0 0 0 0 1.9695 -0.5927 -0.0070 C 0 0 0 0 0 0 3.0848 -1.3782 0.0353 C 0 0 0 0 0 0 2.6216 -2.7162 0.1531 C 0 0 0 0 0 0 1.2954 -2.7537 0.1930 N 0 0 0 0 0 0 0.8872 -1.4602 0.1196 N 0 0 0 0 0 0 -0.4996 -1.1779 0.1737 C 0 0 0 0 0 0 -1.4021 -1.9474 -0.5953 C 0 0 0 0 0 0 -2.7844 -1.6752 -0.5497 C 0 0 0 0 0 0 -3.2628 -0.6348 0.2690 C 0 0 0 0 0 0 -2.3748 0.1268 1.0530 C 0 0 0 0 0 0 -0.9927 -0.1470 1.0064 C 0 0 0 0 0 0 -5.0218 -0.3054 0.3328 S 0 0 0 0 0 0 -5.4853 0.1180 -0.9940 O 0 0 0 0 0 0 -5.3047 0.4910 1.5336 O 0 0 0 0 0 0 -5.6880 -1.8423 0.6182 N 0 0 0 0 0 0 3.5352 -3.8497 0.2131 C 0 0 0 0 0 0 4.2605 -4.7515 0.2611 N 0 0 0 0 0 0 4.7256 -0.8393 -0.0672 Cl 0 0 0 0 0 0 1.4349 5.3754 -0.5790 Cl 0 0 0 0 0 0 3.2093 1.3201 1.4570 H 0 0 0 0 0 0 2.9858 3.7799 1.2215 H 0 0 0 0 0 0 0.2290 3.2282 -2.0377 H 0 0 0 0 0 0 0.4480 0.7682 -1.8148 H 0 0 0 0 0 0 -1.0325 -2.7476 -1.2211 H 0 0 0 0 0 0 -3.4831 -2.2544 -1.1364 H 0 0 0 0 0 0 -2.7593 0.9147 1.6850 H 0 0 0 0 0 0 -0.3164 0.4352 1.6153 H 0 0 0 0 0 0 -6.6835 -1.7971 0.4119 H 0 0 0 0 0 0 -5.5370 -2.0858 1.5945 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 3 0 0 0 M END > ZINC03814713 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.6006 > 5.97083e-05 > 1 $$$$ ZINC03814625 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.4255 -5.7554 -0.7443 C 0 0 0 0 0 0 -0.1957 -4.3879 -0.5450 C 0 0 0 0 0 0 -1.5902 -4.2186 -0.5759 C 0 0 0 0 0 0 -2.1124 -2.9321 -0.3830 C 0 0 0 0 0 0 -1.2356 -1.8520 -0.1638 C 0 0 0 0 0 0 0.1075 -2.0219 -0.1328 N 0 0 0 0 0 0 0.6069 -3.2574 -0.3186 C 0 0 0 0 0 0 -1.7927 -0.4910 0.0387 C 0 0 0 0 0 0 -3.1064 -0.2559 0.0228 N 0 0 0 0 0 0 -3.3013 1.1091 0.2414 C 0 0 0 0 0 0 -2.0706 1.7029 0.3912 C 0 0 0 0 0 0 -1.1388 0.6773 0.2595 N 0 0 0 0 0 0 0.2624 0.7207 0.3244 C 0 0 0 0 0 0 0.9119 0.5778 1.5684 C 0 0 0 0 0 0 2.3195 0.6399 1.6396 C 0 0 0 0 0 0 3.0659 0.8557 0.4631 C 0 0 0 0 0 0 2.4197 1.0300 -0.7772 C 0 0 0 0 0 0 1.0120 0.9676 -0.8445 C 0 0 0 0 0 0 4.8542 0.9399 0.5367 S 0 0 0 0 0 0 5.2512 1.1070 1.9399 O 0 0 0 0 0 0 5.4250 -0.1175 -0.3054 O 0 0 0 0 0 0 5.1930 2.4171 -0.2297 N 0 0 0 0 0 0 -4.6739 1.7401 0.2888 C 0 0 0 0 0 0 -5.3294 1.5691 -0.8602 F 0 0 0 0 0 0 -5.4182 1.2163 1.2639 F 0 0 0 0 0 0 -4.5957 3.0542 0.5103 F 0 0 0 0 0 0 0.4878 -6.2834 0.2076 H 0 0 0 0 0 0 -0.1703 -6.3560 -1.4325 H 0 0 0 0 0 0 1.4319 -5.6709 -1.1563 H 0 0 0 0 0 0 -2.2505 -5.0570 -0.7439 H 0 0 0 0 0 0 -3.1804 -2.7681 -0.4018 H 0 0 0 0 0 0 1.6831 -3.3437 -0.2842 H 0 0 0 0 0 0 -1.8194 2.7385 0.5736 H 0 0 0 0 0 0 0.3229 0.4046 2.4561 H 0 0 0 0 0 0 2.8268 0.5150 2.5852 H 0 0 0 0 0 0 3.0090 1.2005 -1.6665 H 0 0 0 0 0 0 0.4996 1.0894 -1.7866 H 0 0 0 0 0 0 5.0384 3.1729 0.4341 H 0 0 0 0 0 0 6.1673 2.4013 -0.5257 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 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > ZINC03814625 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -36.0303 > 0.000102876 > 1 $$$$ ZINC03814624 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.1816 3.3115 -0.2938 C 0 0 0 0 0 0 -0.6688 3.2762 -0.2730 C 0 0 0 0 0 0 0.0857 4.4563 -0.3733 C 0 0 0 0 0 0 1.4866 4.3568 -0.3511 C 0 0 0 0 0 0 2.0687 3.0860 -0.2305 C 0 0 0 0 0 0 1.2407 1.9506 -0.1368 C 0 0 0 0 0 0 -0.1109 2.0564 -0.1604 N 0 0 0 0 0 0 1.8557 0.6043 -0.0081 C 0 0 0 0 0 0 3.1785 0.4292 0.0216 N 0 0 0 0 0 0 3.4274 -0.9391 0.1479 C 0 0 0 0 0 0 2.2209 -1.5967 0.1950 C 0 0 0 0 0 0 1.2491 -0.6055 0.0957 N 0 0 0 0 0 0 -0.1500 -0.7061 0.0902 C 0 0 0 0 0 0 -0.8631 -0.6457 1.3056 C 0 0 0 0 0 0 -2.2718 -0.7155 1.2978 C 0 0 0 0 0 0 -2.9542 -0.8590 0.0729 C 0 0 0 0 0 0 -2.2436 -0.9677 -1.1397 C 0 0 0 0 0 0 -0.8348 -0.8958 -1.1282 C 0 0 0 0 0 0 -4.7444 -0.9115 0.0666 S 0 0 0 0 0 0 -5.2639 0.3888 0.5056 O 0 0 0 0 0 0 -5.1816 -1.5311 -1.1901 O 0 0 0 0 0 0 -5.0991 -2.0289 1.2958 N 0 0 0 0 0 0 4.8249 -1.5111 0.2142 C 0 0 0 0 0 0 5.5220 -1.2250 -0.8863 F 0 0 0 0 0 0 5.4996 -1.0308 1.2597 F 0 0 0 0 0 0 4.7991 -2.8404 0.3343 F 0 0 0 0 0 0 -2.5481 3.0832 -1.2944 H 0 0 0 0 0 0 -2.5961 2.5792 0.3996 H 0 0 0 0 0 0 -2.5538 4.2949 -0.0070 H 0 0 0 0 0 0 -0.3922 5.4207 -0.4662 H 0 0 0 0 0 0 2.1046 5.2396 -0.4252 H 0 0 0 0 0 0 3.1434 2.9755 -0.2097 H 0 0 0 0 0 0 2.0110 -2.6531 0.2882 H 0 0 0 0 0 0 -0.3231 -0.5120 2.2304 H 0 0 0 0 0 0 -2.8333 -0.6390 2.2174 H 0 0 0 0 0 0 -2.7796 -1.0852 -2.0703 H 0 0 0 0 0 0 -0.2729 -0.9530 -2.0480 H 0 0 0 0 0 0 -6.0665 -1.8869 1.5807 H 0 0 0 0 0 0 -4.9753 -2.9699 0.9280 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 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > ZINC03814624 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -36.9102 > 0.000124095 > 1 $$$$ ZINC03814623 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.8886 5.2260 -0.5832 C 0 0 0 0 0 0 1.8562 4.1310 -0.4179 C 0 0 0 0 0 0 0.4827 4.4250 -0.4250 C 0 0 0 0 0 0 -0.4281 3.3683 -0.2703 C 0 0 0 0 0 0 -0.0532 2.0840 -0.1161 N 0 0 0 0 0 0 1.2691 1.7905 -0.1100 C 0 0 0 0 0 0 2.2496 2.7924 -0.2594 C 0 0 0 0 0 0 1.6905 0.3769 0.0583 C 0 0 0 0 0 0 2.9765 0.0195 0.0735 N 0 0 0 0 0 0 3.0361 -1.3645 0.2464 C 0 0 0 0 0 0 1.7511 -1.8446 0.3366 C 0 0 0 0 0 0 0.9237 -0.7317 0.2156 N 0 0 0 0 0 0 -0.4766 -0.6449 0.2372 C 0 0 0 0 0 0 -1.2074 -0.7895 -0.9605 C 0 0 0 0 0 0 -2.6168 -0.7307 -0.9376 C 0 0 0 0 0 0 -3.2854 -0.5335 0.2880 C 0 0 0 0 0 0 -2.5607 -0.4247 1.4925 C 0 0 0 0 0 0 -1.1514 -0.4840 1.4653 C 0 0 0 0 0 0 -5.0765 -0.4798 0.3226 S 0 0 0 0 0 0 -5.5427 -0.0604 -1.0053 O 0 0 0 0 0 0 -5.4843 0.2583 1.5248 O 0 0 0 0 0 0 -5.5766 -2.2151 0.5527 C 0 0 0 0 0 0 4.3415 -2.1233 0.3117 C 0 0 0 0 0 0 5.0485 -1.9754 -0.8096 F 0 0 0 0 0 0 5.0981 -1.7061 1.3279 F 0 0 0 0 0 0 4.1337 -3.4310 0.4812 F 0 0 0 0 0 0 3.1531 5.3373 -1.6348 H 0 0 0 0 0 0 2.5076 6.1805 -0.2198 H 0 0 0 0 0 0 3.7947 4.9898 -0.0244 H 0 0 0 0 0 0 0.1254 5.4371 -0.5466 H 0 0 0 0 0 0 -1.4912 3.5588 -0.2707 H 0 0 0 0 0 0 3.2963 2.5219 -0.2512 H 0 0 0 0 0 0 1.3992 -2.8576 0.4723 H 0 0 0 0 0 0 -0.6770 -0.9273 -1.8905 H 0 0 0 0 0 0 -3.1855 -0.8196 -1.8522 H 0 0 0 0 0 0 -3.0867 -0.2808 2.4255 H 0 0 0 0 0 0 -0.5785 -0.3900 2.3753 H 0 0 0 0 0 0 -5.2128 -2.8069 -0.2842 H 0 0 0 0 0 0 -5.1718 -2.5830 1.4927 H 0 0 0 0 0 0 -6.6641 -2.2496 0.5821 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 31 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 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 23 25 1 0 0 0 23 26 1 0 0 0 M END > ZINC03814623 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -32.9875 > 9.11109e-05 > 1 $$$$ ZINC03814622 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.2127 -1.9357 0.8273 C 0 0 0 0 0 0 1.5551 -2.3512 0.7028 C 0 0 0 0 0 0 2.2812 -2.0244 -0.4599 C 0 0 0 0 0 0 1.6751 -1.2951 -1.5030 C 0 0 0 0 0 0 0.3322 -0.8822 -1.3745 C 0 0 0 0 0 0 -0.3954 -1.1939 -0.2057 C 0 0 0 0 0 0 -1.7397 -0.7975 -0.0697 N 0 0 0 0 0 0 -2.8889 -1.5700 0.0748 C 0 0 0 0 0 0 -3.9408 -0.6841 0.1391 C 0 0 0 0 0 0 -3.4241 0.6120 0.0462 N 0 0 0 0 0 0 -2.1066 0.5016 -0.0636 C 0 0 0 0 0 0 -1.2440 1.6712 -0.1399 C 0 0 0 0 0 0 -0.3115 1.9499 0.8776 C 0 0 0 0 0 0 0.5045 3.0883 0.7626 C 0 0 0 0 0 0 0.3375 3.9209 -0.3599 C 0 0 0 0 0 0 -0.5633 3.6751 -1.3335 N 0 0 0 0 0 0 -1.3536 2.5864 -1.2082 C 0 0 0 0 0 0 1.8880 3.5053 2.1730 Br 0 0 0 0 0 0 -5.4181 -0.9682 0.2830 C 0 0 0 0 0 0 -5.9150 -0.4180 1.3917 F 0 0 0 0 0 0 -6.1096 -0.4930 -0.7538 F 0 0 0 0 0 0 -5.6534 -2.2805 0.3503 F 0 0 0 0 0 0 3.9820 -2.5678 -0.6091 S 0 0 0 0 0 0 4.7601 -2.0266 0.5105 O 0 0 0 0 0 0 4.4022 -2.3851 -2.0034 O 0 0 0 0 0 0 3.8618 -4.2435 -0.3637 N 0 0 0 0 0 0 -0.3561 -2.1777 1.7128 H 0 0 0 0 0 0 2.0363 -2.9153 1.4891 H 0 0 0 0 0 0 2.2401 -1.0566 -2.3930 H 0 0 0 0 0 0 -0.1461 -0.3285 -2.1687 H 0 0 0 0 0 0 -2.8989 -2.6506 0.1079 H 0 0 0 0 0 0 -0.2169 1.2940 1.7301 H 0 0 0 0 0 0 0.9500 4.8017 -0.4837 H 0 0 0 0 0 0 -2.0702 2.4228 -2.0000 H 0 0 0 0 0 0 3.5672 -4.6821 -1.2337 H 0 0 0 0 0 0 4.7809 -4.5878 -0.0909 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 M END > ZINC03814622 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 5.88695 > 7.06843e-05 > 1 $$$$ ZINC03814594 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.1198 -3.6581 2.2758 C 0 0 0 0 0 0 0.2870 -4.3879 1.4068 C 0 0 0 0 0 0 -0.0987 -3.8301 0.1729 C 0 0 0 0 0 0 0.3432 -2.5442 -0.1952 C 0 0 0 0 0 0 1.1750 -1.8003 0.6778 C 0 0 0 0 0 0 1.5615 -2.3717 1.9092 C 0 0 0 0 0 0 1.6673 -0.4564 0.3535 C 0 0 0 0 0 0 2.9541 -0.1396 0.4787 N 0 0 0 0 0 0 3.0941 1.1979 0.0991 C 0 0 0 0 0 0 1.8511 1.6826 -0.2375 C 0 0 0 0 0 0 0.9636 0.6271 -0.0460 N 0 0 0 0 0 0 -0.4310 0.5713 -0.2255 C 0 0 0 0 0 0 -0.9764 0.8560 -1.4943 C 0 0 0 0 0 0 -2.3736 0.8257 -1.6868 C 0 0 0 0 0 0 -3.2196 0.5192 -0.6024 C 0 0 0 0 0 0 -2.6835 0.2578 0.6747 C 0 0 0 0 0 0 -1.2857 0.2887 0.8624 C 0 0 0 0 0 0 -4.9939 0.4943 -0.8532 S 0 0 0 0 0 0 -5.3305 -0.5461 -1.8312 O 0 0 0 0 0 0 -5.6441 0.5568 0.4613 O 0 0 0 0 0 0 -5.2904 1.9902 -1.6005 N 0 0 0 0 0 0 4.4263 1.9116 0.0968 C 0 0 0 0 0 0 4.9695 1.9339 1.3150 F 0 0 0 0 0 0 5.2954 1.3228 -0.7259 F 0 0 0 0 0 0 4.2959 3.1786 -0.3030 F 0 0 0 0 0 0 -0.0578 -2.0303 -1.3834 F 0 0 0 0 0 0 1.4276 -4.0855 3.2198 H 0 0 0 0 0 0 -0.0496 -5.3771 1.6827 H 0 0 0 0 0 0 -0.7332 -4.3890 -0.4991 H 0 0 0 0 0 0 2.2109 -1.8140 2.5696 H 0 0 0 0 0 0 1.5641 2.6698 -0.5714 H 0 0 0 0 0 0 -0.3138 1.0798 -2.3167 H 0 0 0 0 0 0 -2.8026 1.0275 -2.6578 H 0 0 0 0 0 0 -3.3435 0.0342 1.5006 H 0 0 0 0 0 0 -0.8618 0.0945 1.8363 H 0 0 0 0 0 0 -6.1876 1.9305 -2.0788 H 0 0 0 0 0 0 -5.3194 2.7139 -0.8855 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 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 30 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 31 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 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03814594 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 24.6601 > 0.000135655 > 1 $$$$ ZINC03814620 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.8608 -4.2989 -1.1191 C 0 0 0 0 0 0 3.9865 -2.6384 -0.3834 S 0 0 0 0 0 0 4.4981 -2.7982 0.9834 O 0 0 0 0 0 0 4.6840 -1.7790 -1.3480 O 0 0 0 0 0 0 2.2913 -2.0674 -0.2694 C 0 0 0 0 0 0 1.7107 -1.3822 -1.3560 C 0 0 0 0 0 0 0.3705 -0.9496 -1.2718 C 0 0 0 0 0 0 -0.3825 -1.2015 -0.1046 C 0 0 0 0 0 0 0.1976 -1.9061 0.9699 C 0 0 0 0 0 0 1.5373 -2.3415 0.8900 C 0 0 0 0 0 0 -1.7260 -0.7903 -0.0141 N 0 0 0 0 0 0 -2.8834 -1.5474 0.1468 C 0 0 0 0 0 0 -3.9299 -0.6527 0.1463 C 0 0 0 0 0 0 -3.4021 0.6337 -0.0014 N 0 0 0 0 0 0 -2.0836 0.5098 -0.0797 C 0 0 0 0 0 0 -1.2114 1.6688 -0.1972 C 0 0 0 0 0 0 -0.2978 1.9933 0.8239 C 0 0 0 0 0 0 0.5280 3.1198 0.6685 C 0 0 0 0 0 0 0.3901 3.8951 -0.4981 C 0 0 0 0 0 0 -0.4927 3.6057 -1.4763 N 0 0 0 0 0 0 -1.2930 2.5296 -1.3123 C 0 0 0 0 0 0 1.8840 3.6006 2.0853 Br 0 0 0 0 0 0 -5.4116 -0.9202 0.2753 C 0 0 0 0 0 0 -5.9261 -0.3120 1.3450 F 0 0 0 0 0 0 -6.0795 -0.4939 -0.7976 F 0 0 0 0 0 0 -5.6572 -2.2261 0.4038 F 0 0 0 0 0 0 3.2727 -4.9388 -0.4653 H 0 0 0 0 0 0 3.4031 -4.2231 -2.1028 H 0 0 0 0 0 0 4.8683 -4.7000 -1.2142 H 0 0 0 0 0 0 2.2981 -1.1851 -2.2419 H 0 0 0 0 0 0 -0.0859 -0.4251 -2.0981 H 0 0 0 0 0 0 -0.3908 -2.1033 1.8538 H 0 0 0 0 0 0 1.9934 -2.8729 1.7136 H 0 0 0 0 0 0 -2.9025 -2.6248 0.2341 H 0 0 0 0 0 0 -0.2251 1.3812 1.7104 H 0 0 0 0 0 0 1.0110 4.7649 -0.6536 H 0 0 0 0 0 0 -1.9947 2.3304 -2.1092 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 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 15 1 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 23 1 0 0 0 14 15 2 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 35 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > ZINC03814620 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 4.91049 > 8.78061e-05 > 1 $$$$ ZINC03814595 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.2046 2.4636 -1.8971 C 0 0 0 0 0 0 -1.4080 2.7898 -0.6451 C 0 0 0 0 0 0 -0.8184 4.0654 -0.5110 C 0 0 0 0 0 0 -0.0870 4.3942 0.6465 C 0 0 0 0 0 0 0.0533 3.4524 1.6828 C 0 0 0 0 0 0 -0.5330 2.1788 1.5557 C 0 0 0 0 0 0 -1.2567 1.8385 0.3940 C 0 0 0 0 0 0 -1.8122 0.4913 0.2847 C 0 0 0 0 0 0 -3.1143 0.2319 0.3261 N 0 0 0 0 0 0 -3.2557 -1.1549 0.2153 C 0 0 0 0 0 0 -2.0011 -1.7132 0.1040 C 0 0 0 0 0 0 -1.1075 -0.6469 0.1366 N 0 0 0 0 0 0 0.2962 -0.6120 0.0580 C 0 0 0 0 0 0 0.9442 0.0026 -1.0351 C 0 0 0 0 0 0 2.3530 0.0181 -1.1037 C 0 0 0 0 0 0 3.1068 -0.5896 -0.0800 C 0 0 0 0 0 0 2.4658 -1.2226 1.0043 C 0 0 0 0 0 0 1.0564 -1.2339 1.0694 C 0 0 0 0 0 0 4.8958 -0.5751 -0.1826 S 0 0 0 0 0 0 5.3695 0.8134 -0.1747 O 0 0 0 0 0 0 5.4178 -1.5743 0.7573 O 0 0 0 0 0 0 5.1888 -1.1886 -1.7387 N 0 0 0 0 0 0 -4.6024 -1.8405 0.2238 C 0 0 0 0 0 0 -5.2617 -1.6096 1.3600 F 0 0 0 0 0 0 -5.3689 -1.4231 -0.7849 F 0 0 0 0 0 0 -4.4722 -3.1636 0.1021 F 0 0 0 0 0 0 -3.2611 2.3575 -1.6474 H 0 0 0 0 0 0 -2.1120 3.2471 -2.6490 H 0 0 0 0 0 0 -1.8675 1.5268 -2.3406 H 0 0 0 0 0 0 -0.9309 4.8026 -1.2930 H 0 0 0 0 0 0 0.3560 5.3749 0.7442 H 0 0 0 0 0 0 0.6019 3.7102 2.5773 H 0 0 0 0 0 0 -0.4396 1.4582 2.3551 H 0 0 0 0 0 0 -1.7139 -2.7500 -0.0008 H 0 0 0 0 0 0 0.3549 0.4672 -1.8111 H 0 0 0 0 0 0 2.8615 0.4950 -1.9292 H 0 0 0 0 0 0 3.0551 -1.6911 1.7796 H 0 0 0 0 0 0 0.5491 -1.7112 1.8944 H 0 0 0 0 0 0 6.1285 -0.9095 -2.0150 H 0 0 0 0 0 0 5.1172 -2.2035 -1.7098 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 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > ZINC03814595 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 13.0332 > 6.43255e-05 > 1 $$$$ ZINC00601196 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.8676 5.9583 1.0248 C 0 0 0 0 0 0 -0.1548 5.5935 0.1089 O 0 0 0 0 0 0 -0.6023 4.2913 0.1197 C 0 0 0 0 0 0 -1.6069 3.9544 -0.8080 C 0 0 0 0 0 0 -2.1213 2.6451 -0.8709 C 0 0 0 0 0 0 -1.6349 1.6415 -0.0088 C 0 0 0 0 0 0 -0.6387 1.9796 0.9321 C 0 0 0 0 0 0 -0.1214 3.2882 0.9964 C 0 0 0 0 0 0 -2.1759 0.2871 -0.0871 C 0 0 0 0 0 0 -3.4813 -0.1152 -0.0957 C 0 0 0 0 0 0 -3.4098 -1.5348 -0.1465 C 0 0 0 0 0 0 -2.1591 -1.9671 -0.1836 N 0 0 0 0 0 0 -1.3890 -0.8552 -0.1720 N 0 0 0 0 0 0 0.0193 -0.9913 -0.2385 C 0 0 0 0 0 0 0.6690 -1.9554 0.5650 C 0 0 0 0 0 0 2.0703 -2.0980 0.5091 C 0 0 0 0 0 0 2.8194 -1.2767 -0.3549 C 0 0 0 0 0 0 2.1811 -0.3250 -1.1734 C 0 0 0 0 0 0 0.7796 -0.1845 -1.1158 C 0 0 0 0 0 0 4.5974 -1.4751 -0.4324 S 0 0 0 0 0 0 5.1813 -1.1533 0.8754 O 0 0 0 0 0 0 5.0870 -0.8443 -1.6649 O 0 0 0 0 0 0 4.7852 -3.1494 -0.6541 N 0 0 0 0 0 0 -4.5374 -2.5296 -0.1481 C 0 0 0 0 0 0 -4.6671 -3.0856 1.0565 F 0 0 0 0 0 0 -5.6858 -1.9427 -0.4871 F 0 0 0 0 0 0 1.7780 5.3812 0.8571 H 0 0 0 0 0 0 1.1152 7.0108 0.8869 H 0 0 0 0 0 0 0.5420 5.8293 2.0578 H 0 0 0 0 0 0 -1.9854 4.7118 -1.4789 H 0 0 0 0 0 0 -2.8904 2.4082 -1.5916 H 0 0 0 0 0 0 -0.2644 1.2276 1.6117 H 0 0 0 0 0 0 0.6431 3.4959 1.7291 H 0 0 0 0 0 0 -4.3610 0.5085 -0.0468 H 0 0 0 0 0 0 0.0870 -2.5831 1.2250 H 0 0 0 0 0 0 2.5774 -2.8288 1.1224 H 0 0 0 0 0 0 2.7685 0.2907 -1.8393 H 0 0 0 0 0 0 0.2898 0.5424 -1.7474 H 0 0 0 0 0 0 5.7568 -3.3850 -0.4647 H 0 0 0 0 0 0 4.5425 -3.3784 -1.6152 H 0 0 0 0 0 0 -4.3537 -3.3330 -0.8612 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 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 41 1 0 0 0 M END > ZINC00601196 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -5.04418 > 8.76699e-05 > 1 $$$$ ZINC00841383 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.8783 -5.2379 -0.3957 C 0 0 0 0 0 0 -1.8534 -4.1273 -0.3055 C 0 0 0 0 0 0 -0.4776 -4.4075 -0.3466 C 0 0 0 0 0 0 0.4256 -3.3364 -0.2615 C 0 0 0 0 0 0 0.0415 -2.0511 -0.1436 N 0 0 0 0 0 0 -1.2833 -1.7709 -0.1047 C 0 0 0 0 0 0 -2.2566 -2.7878 -0.1843 C 0 0 0 0 0 0 -1.7157 -0.3565 0.0254 C 0 0 0 0 0 0 -3.0047 -0.0124 0.0679 N 0 0 0 0 0 0 -3.0750 1.3764 0.1922 C 0 0 0 0 0 0 -1.7936 1.8729 0.2248 C 0 0 0 0 0 0 -0.9574 0.7651 0.1188 N 0 0 0 0 0 0 0.4440 0.6941 0.1002 C 0 0 0 0 0 0 1.1568 0.5774 1.3115 C 0 0 0 0 0 0 2.5665 0.5272 1.2961 C 0 0 0 0 0 0 3.2525 0.6055 0.0674 C 0 0 0 0 0 0 2.5458 0.7531 -1.1435 C 0 0 0 0 0 0 1.1359 0.8027 -1.1241 C 0 0 0 0 0 0 5.0433 0.5451 0.0607 S 0 0 0 0 0 0 5.4882 -0.7322 0.6293 O 0 0 0 0 0 0 5.5162 1.0135 -1.2477 O 0 0 0 0 0 0 5.4645 1.7546 1.1761 N 0 0 0 0 0 0 -4.3868 2.1230 0.2708 C 0 0 0 0 0 0 -5.1263 1.9263 -0.8217 F 0 0 0 0 0 0 -4.1896 3.4382 0.3862 F 0 0 0 0 0 0 -5.1066 1.7350 1.3246 F 0 0 0 0 0 0 -3.1802 -5.3874 -1.4325 H 0 0 0 0 0 0 -2.4732 -6.1758 -0.0152 H 0 0 0 0 0 0 -3.7658 -4.9924 0.1883 H 0 0 0 0 0 0 -0.1130 -5.4198 -0.4418 H 0 0 0 0 0 0 1.4902 -3.5160 -0.2896 H 0 0 0 0 0 0 -3.3055 -2.5278 -0.1516 H 0 0 0 0 0 0 -1.4489 2.8938 0.3126 H 0 0 0 0 0 0 0.6134 0.5102 2.2416 H 0 0 0 0 0 0 3.1264 0.4205 2.2138 H 0 0 0 0 0 0 3.0840 0.8193 -2.0779 H 0 0 0 0 0 0 0.5762 0.9070 -2.0410 H 0 0 0 0 0 0 6.4196 1.5797 1.4833 H 0 0 0 0 0 0 5.4023 2.6600 0.7157 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 31 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > ZINC00841383 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -31.9484 > 9.51975e-05 > 1 $$$$ ZINC03814824 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.2618 -5.8913 0.2979 C 0 0 0 0 0 0 -0.2713 -4.4755 0.2245 C 0 0 0 0 0 0 0.2540 -3.4761 1.0690 C 0 0 0 0 0 0 -0.2464 -2.1611 1.0038 C 0 0 0 0 0 0 -1.2705 -1.8338 0.0887 C 0 0 0 0 0 0 -1.8051 -2.8401 -0.7436 C 0 0 0 0 0 0 -1.3057 -4.1554 -0.6787 C 0 0 0 0 0 0 -1.7739 -0.5120 0.0106 N 0 0 0 0 0 0 -1.0985 0.7002 -0.0527 C 0 0 0 0 0 0 -2.0380 1.6917 -0.0678 C 0 0 0 0 0 0 -3.2844 1.0019 -0.0548 C 0 0 0 0 0 0 -3.1109 -0.3144 -0.0177 N 0 0 0 0 0 0 -4.6798 1.5926 -0.0808 C 0 0 0 0 0 0 -5.3414 1.1732 -1.1602 F 0 0 0 0 0 0 -5.3555 1.2366 1.0123 F 0 0 0 0 0 0 -4.6061 2.9243 -0.1189 F 0 0 0 0 0 0 0.3572 0.8191 -0.0912 C 0 0 0 0 0 0 1.1295 0.0639 -1.0044 C 0 0 0 0 0 0 2.5330 0.1912 -1.0362 C 0 0 0 0 0 0 3.1686 1.0881 -0.1573 C 0 0 0 0 0 0 2.4145 1.8518 0.7525 C 0 0 0 0 0 0 1.0112 1.7192 0.7796 C 0 0 0 0 0 0 4.9516 1.2521 -0.1684 S 0 0 0 0 0 0 5.5185 0.1754 -0.9904 O 0 0 0 0 0 0 5.3123 2.6576 -0.3897 O 0 0 0 0 0 0 5.3715 0.8875 1.4368 N 0 0 0 0 0 0 -0.3085 -6.4701 1.0249 H 0 0 0 0 0 0 0.1865 -6.3867 -0.6706 H 0 0 0 0 0 0 1.3100 -5.8990 0.5981 H 0 0 0 0 0 0 1.0373 -3.7147 1.7738 H 0 0 0 0 0 0 0.1543 -1.4046 1.6619 H 0 0 0 0 0 0 -2.6016 -2.5981 -1.4327 H 0 0 0 0 0 0 -1.7247 -4.9156 -1.3222 H 0 0 0 0 0 0 -1.8703 2.7572 -0.1062 H 0 0 0 0 0 0 0.6427 -0.6212 -1.6844 H 0 0 0 0 0 0 3.1219 -0.3903 -1.7310 H 0 0 0 0 0 0 2.9216 2.5352 1.4186 H 0 0 0 0 0 0 0.4328 2.3081 1.4772 H 0 0 0 0 0 0 5.3155 -0.1203 1.5645 H 0 0 0 0 0 0 6.3226 1.2140 1.5936 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 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 22 2 0 0 0 17 18 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 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC03814824 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 12.8188 > 0.000114753 > 1 $$$$ ZINC02570895 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.6195 5.9652 -0.3752 C 0 0 0 0 0 0 0.0335 4.6004 -0.3028 C 0 0 0 0 0 0 1.0281 4.3412 0.6613 C 0 0 0 0 0 0 1.6357 3.0721 0.7254 C 0 0 0 0 0 0 1.2548 2.0467 -0.1655 C 0 0 0 0 0 0 0.2676 2.3189 -1.1379 C 0 0 0 0 0 0 -0.3429 3.5861 -1.2057 C 0 0 0 0 0 0 1.8946 0.7367 -0.0852 C 0 0 0 0 0 0 3.2267 0.4358 -0.0668 C 0 0 0 0 0 0 3.2701 -0.9870 -0.0198 C 0 0 0 0 0 0 2.0489 -1.5098 0.0042 N 0 0 0 0 0 0 1.1952 -0.4615 -0.0086 N 0 0 0 0 0 0 -0.1999 -0.7071 0.0496 C 0 0 0 0 0 0 -0.7611 -1.7513 -0.7207 C 0 0 0 0 0 0 -2.1462 -2.0096 -0.6687 C 0 0 0 0 0 0 -2.9680 -1.2255 0.1637 C 0 0 0 0 0 0 -2.4199 -0.1881 0.9411 C 0 0 0 0 0 0 -1.0344 0.0663 0.8890 C 0 0 0 0 0 0 -4.7329 -1.5221 0.2271 S 0 0 0 0 0 0 -5.0895 -2.4813 -0.8261 O 0 0 0 0 0 0 -5.1483 -1.7231 1.6207 O 0 0 0 0 0 0 -5.3801 -0.0296 -0.2625 N 0 0 0 0 0 0 4.4911 -1.8846 0.0000 C 0 0 0 0 0 0 4.4897 -2.6920 -1.0615 F 0 0 0 0 0 0 5.5993 -1.1422 -0.0326 F 0 0 0 0 0 0 4.5071 -2.6225 1.1107 F 0 0 0 0 0 0 -0.0617 6.6138 -1.0511 H 0 0 0 0 0 0 -1.6442 5.8885 -0.7402 H 0 0 0 0 0 0 -0.6483 6.4367 0.6076 H 0 0 0 0 0 0 1.3304 5.1131 1.3546 H 0 0 0 0 0 0 2.3960 2.8815 1.4691 H 0 0 0 0 0 0 -0.0246 1.5489 -1.8373 H 0 0 0 0 0 0 -1.0981 3.7753 -1.9552 H 0 0 0 0 0 0 4.0564 1.1251 -0.1034 H 0 0 0 0 0 0 -0.1237 -2.3556 -1.3508 H 0 0 0 0 0 0 -2.5783 -2.8062 -1.2569 H 0 0 0 0 0 0 -3.0685 0.3983 1.5758 H 0 0 0 0 0 0 -0.6155 0.8541 1.4981 H 0 0 0 0 0 0 -5.2735 0.0521 -1.2708 H 0 0 0 0 0 0 -6.3645 -0.0169 -0.0052 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 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > ZINC02570895 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 11.974 > 6.82229e-05 > 1 $$$$ ZINC03814585 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.4529 2.4298 0.9235 C 0 0 0 0 0 0 0.8202 3.6890 0.9293 C 0 0 0 0 0 0 -0.0645 4.0369 -0.1099 C 0 0 0 0 0 0 -0.3124 3.1288 -1.1578 C 0 0 0 0 0 0 0.3208 1.8697 -1.1639 C 0 0 0 0 0 0 1.1979 1.5146 -0.1173 C 0 0 0 0 0 0 1.8430 0.2065 -0.1010 C 0 0 0 0 0 0 3.1625 0.0625 -0.0993 N 0 0 0 0 0 0 3.4228 -1.3114 -0.1089 C 0 0 0 0 0 0 2.2189 -1.9806 -0.1027 C 0 0 0 0 0 0 1.2351 -0.9960 -0.0763 N 0 0 0 0 0 0 -0.1665 -1.1010 -0.0312 C 0 0 0 0 0 0 -0.8913 -0.6139 1.0781 C 0 0 0 0 0 0 -2.2960 -0.7382 1.1136 C 0 0 0 0 0 0 -2.9679 -1.3573 0.0408 C 0 0 0 0 0 0 -2.2482 -1.8637 -1.0605 C 0 0 0 0 0 0 -0.8435 -1.7356 -1.0926 C 0 0 0 0 0 0 -4.7515 -1.5199 0.0991 S 0 0 0 0 0 0 -5.3563 -0.1836 0.1212 O 0 0 0 0 0 0 -5.1513 -2.5326 -0.8851 O 0 0 0 0 0 0 -5.0185 -2.2102 1.6275 N 0 0 0 0 0 0 4.8242 -1.8770 -0.1198 C 0 0 0 0 0 0 5.5014 -1.4839 -1.1995 F 0 0 0 0 0 0 5.5134 -1.4940 0.9561 F 0 0 0 0 0 0 4.8067 -3.2119 -0.1260 F 0 0 0 0 0 0 -0.8432 5.5750 -0.1011 Cl 0 0 0 0 0 0 2.1409 2.1601 1.7123 H 0 0 0 0 0 0 1.0175 4.3906 1.7266 H 0 0 0 0 0 0 -0.9814 3.4052 -1.9596 H 0 0 0 0 0 0 0.1484 1.1816 -1.9782 H 0 0 0 0 0 0 2.0219 -3.0436 -0.0986 H 0 0 0 0 0 0 -0.3639 -0.1425 1.8940 H 0 0 0 0 0 0 -2.8639 -0.3612 1.9522 H 0 0 0 0 0 0 -2.7750 -2.3433 -1.8733 H 0 0 0 0 0 0 -0.2773 -2.1162 -1.9295 H 0 0 0 0 0 0 -5.9856 -2.0280 1.8905 H 0 0 0 0 0 0 -4.8533 -3.2128 1.5682 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 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 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 31 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 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03814585 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 8.4834 > 5.4792e-05 > 1 $$$$ ZINC03814697 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.1837 -3.6637 1.4685 C 0 0 0 0 0 0 0.2092 -4.6667 0.5628 C 0 0 0 0 0 0 1.1334 -4.3664 -0.4559 C 0 0 0 0 0 0 1.6621 -3.0663 -0.5732 C 0 0 0 0 0 0 1.2688 -2.0499 0.3268 C 0 0 0 0 0 0 0.3474 -2.3644 1.3514 C 0 0 0 0 0 0 1.8130 -0.6987 0.2098 C 0 0 0 0 0 0 3.1158 -0.2874 0.1832 C 0 0 0 0 0 0 3.0411 1.1326 0.1010 C 0 0 0 0 0 0 1.7803 1.5522 0.0754 N 0 0 0 0 0 0 1.0194 0.4363 0.1135 N 0 0 0 0 0 0 -0.3905 0.5607 0.0637 C 0 0 0 0 0 0 -1.1542 -0.2604 -0.7970 C 0 0 0 0 0 0 -2.5572 -0.1311 -0.8376 C 0 0 0 0 0 0 -3.1935 0.8227 -0.0209 C 0 0 0 0 0 0 -2.4413 1.6580 0.8275 C 0 0 0 0 0 0 -1.0382 1.5267 0.8666 C 0 0 0 0 0 0 -4.9751 0.9820 -0.0949 S 0 0 0 0 0 0 -5.5918 -0.3211 0.1822 O 0 0 0 0 0 0 -5.3739 2.1899 0.6387 O 0 0 0 0 0 0 -5.2534 1.3145 -1.7375 N 0 0 0 0 0 0 4.1837 2.1270 0.0494 C 0 0 0 0 0 0 4.1313 2.8367 -1.0784 F 0 0 0 0 0 0 4.1201 2.9575 1.0911 F 0 0 0 0 0 0 5.3504 1.4814 0.0922 F 0 0 0 0 0 0 2.5448 -2.7996 -1.5655 F 0 0 0 0 0 0 -0.8914 -3.8901 2.2539 H 0 0 0 0 0 0 -0.1956 -5.6651 0.6496 H 0 0 0 0 0 0 1.4407 -5.1316 -1.1533 H 0 0 0 0 0 0 0.0433 -1.6002 2.0525 H 0 0 0 0 0 0 4.0001 -0.9053 0.2248 H 0 0 0 0 0 0 -0.6668 -0.9859 -1.4319 H 0 0 0 0 0 0 -3.1539 -0.7537 -1.4888 H 0 0 0 0 0 0 -2.9412 2.3931 1.4417 H 0 0 0 0 0 0 -0.4535 2.1668 1.5122 H 0 0 0 0 0 0 -4.9753 2.2752 -1.9250 H 0 0 0 0 0 0 -6.2466 1.1894 -1.9198 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 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 30 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 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 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03814697 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 16.2268 > 8.36919e-05 > 1 $$$$ ZINC03814705 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.6237 3.0702 0.7181 C 0 0 0 0 0 0 1.0148 4.3380 0.6455 C 0 0 0 0 0 0 0.0282 4.5902 -0.3267 C 0 0 0 0 0 0 -0.3446 3.5736 -1.2263 C 0 0 0 0 0 0 0.2671 2.3076 -1.1497 C 0 0 0 0 0 0 1.2496 2.0407 -0.1711 C 0 0 0 0 0 0 1.8908 0.7320 -0.0823 C 0 0 0 0 0 0 3.2232 0.4328 -0.0554 C 0 0 0 0 0 0 3.2679 -0.9900 -0.0034 C 0 0 0 0 0 0 2.0471 -1.5139 0.0154 N 0 0 0 0 0 0 1.1925 -0.4667 -0.0054 N 0 0 0 0 0 0 -0.2025 -0.7134 0.0462 C 0 0 0 0 0 0 -0.7599 -1.7550 -0.7303 C 0 0 0 0 0 0 -2.1450 -2.0142 -0.6846 C 0 0 0 0 0 0 -2.9705 -1.2343 0.1480 C 0 0 0 0 0 0 -2.4262 -0.1989 0.9308 C 0 0 0 0 0 0 -1.0407 0.0569 0.8849 C 0 0 0 0 0 0 -4.7353 -1.5338 0.2020 S 0 0 0 0 0 0 -5.0948 -2.4343 -0.9009 O 0 0 0 0 0 0 -5.1450 -1.8116 1.5839 O 0 0 0 0 0 0 -5.3858 -0.0173 -0.2028 N 0 0 0 0 0 0 4.4897 -1.8862 0.0261 C 0 0 0 0 0 0 4.4951 -2.6969 -1.0329 F 0 0 0 0 0 0 5.5971 -1.1425 -0.0027 F 0 0 0 0 0 0 4.5003 -2.6205 1.1392 F 0 0 0 0 0 0 -0.5530 5.7935 -0.3960 N 0 0 0 0 0 0 2.3788 2.8844 1.4678 H 0 0 0 0 0 0 1.3125 5.1087 1.3415 H 0 0 0 0 0 0 -1.0975 3.7529 -1.9798 H 0 0 0 0 0 0 -0.0220 1.5349 -1.8470 H 0 0 0 0 0 0 4.0527 1.1225 -0.0898 H 0 0 0 0 0 0 -0.1195 -2.3566 -1.3599 H 0 0 0 0 0 0 -2.5747 -2.8086 -1.2775 H 0 0 0 0 0 0 -3.0774 0.3848 1.5654 H 0 0 0 0 0 0 -0.6248 0.8424 1.4988 H 0 0 0 0 0 0 -5.2878 0.1179 -1.2062 H 0 0 0 0 0 0 -6.3680 -0.0174 0.0636 H 0 0 0 0 0 0 -0.2503 6.5608 0.1868 H 0 0 0 0 0 0 -1.2036 6.0251 -1.1330 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 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 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 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 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC03814705 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 4.79463 > 5.85709e-05 > 1 $$$$ ZINC03814722 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.0831 1.7048 -0.5849 C 0 0 0 0 0 0 2.4902 1.7775 -0.5384 C 0 0 0 0 0 0 3.2047 0.9091 0.3072 C 0 0 0 0 0 0 2.5246 -0.0214 1.1151 C 0 0 0 0 0 0 1.1173 -0.0882 1.0649 C 0 0 0 0 0 0 0.3855 0.7659 0.2074 C 0 0 0 0 0 0 -1.0728 0.7076 0.1486 C 0 0 0 0 0 0 -1.9736 1.7292 0.2522 C 0 0 0 0 0 0 -3.2454 1.0933 0.1650 C 0 0 0 0 0 0 -3.1216 -0.2195 0.0043 N 0 0 0 0 0 0 -1.7933 -0.4660 -0.0346 N 0 0 0 0 0 0 -1.3439 -1.7945 -0.2376 C 0 0 0 0 0 0 -1.9515 -2.8569 0.4673 C 0 0 0 0 0 0 -1.5128 -4.1816 0.2717 C 0 0 0 0 0 0 -0.4700 -4.4514 -0.6341 C 0 0 0 0 0 0 0.1315 -3.3985 -1.3487 C 0 0 0 0 0 0 -0.3067 -2.0732 -1.1555 C 0 0 0 0 0 0 -0.0474 -5.7231 -0.8202 F 0 0 0 0 0 0 -4.6176 1.7330 0.2376 C 0 0 0 0 0 0 -5.3050 1.2391 1.2680 F 0 0 0 0 0 0 -4.4928 3.0512 0.4027 F 0 0 0 0 0 0 -5.2949 1.5084 -0.8889 F 0 0 0 0 0 0 4.9910 1.0190 0.3667 S 0 0 0 0 0 0 5.4695 0.2603 1.5293 O 0 0 0 0 0 0 5.5381 0.7921 -0.9762 O 0 0 0 0 0 0 5.2559 2.6568 0.7325 N 0 0 0 0 0 0 0.5358 2.3689 -1.2388 H 0 0 0 0 0 0 3.0308 2.4886 -1.1468 H 0 0 0 0 0 0 3.0838 -0.6784 1.7660 H 0 0 0 0 0 0 0.5968 -0.8026 1.6872 H 0 0 0 0 0 0 -1.7660 2.7791 0.3922 H 0 0 0 0 0 0 -2.7572 -2.6523 1.1578 H 0 0 0 0 0 0 -1.9768 -4.9933 0.8119 H 0 0 0 0 0 0 0.9260 -3.6130 -2.0481 H 0 0 0 0 0 0 0.1524 -1.2741 -1.7184 H 0 0 0 0 0 0 5.0656 2.8023 1.7213 H 0 0 0 0 0 0 6.2283 2.8713 0.5224 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 23 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 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 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 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 36 1 0 0 0 26 37 1 0 0 0 M END > ZINC03814722 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.66 > 5.6969e-05 > 1 $$$$ ZINC03814698 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.6344 3.0487 0.6762 C 0 0 0 0 0 0 1.0277 4.3172 0.5834 C 0 0 0 0 0 0 0.0371 4.5545 -0.3870 C 0 0 0 0 0 0 -0.3438 3.5243 -1.2660 C 0 0 0 0 0 0 0.2642 2.2568 -1.1718 C 0 0 0 0 0 0 1.2524 2.0045 -0.1936 C 0 0 0 0 0 0 1.8939 0.6968 -0.0880 C 0 0 0 0 0 0 3.2264 0.3987 -0.0521 C 0 0 0 0 0 0 3.2718 -1.0236 0.0139 C 0 0 0 0 0 0 2.0512 -1.5478 0.0322 N 0 0 0 0 0 0 1.1964 -0.5016 -0.0024 N 0 0 0 0 0 0 -0.1982 -0.7490 0.0458 C 0 0 0 0 0 0 -0.7540 -1.7874 -0.7360 C 0 0 0 0 0 0 -2.1391 -2.0469 -0.6934 C 0 0 0 0 0 0 -2.9659 -1.2706 0.1414 C 0 0 0 0 0 0 -2.4227 -0.2386 0.9297 C 0 0 0 0 0 0 -1.0372 0.0177 0.8867 C 0 0 0 0 0 0 -4.7305 -1.5706 0.1947 S 0 0 0 0 0 0 -5.0840 -2.4989 -0.8868 O 0 0 0 0 0 0 -5.1461 -1.8132 1.5815 O 0 0 0 0 0 0 -5.3792 -0.0651 -0.2513 N 0 0 0 0 0 0 4.4940 -1.9190 0.0575 C 0 0 0 0 0 0 4.5045 -2.7395 -0.9937 F 0 0 0 0 0 0 5.6008 -1.1744 0.0266 F 0 0 0 0 0 0 4.4998 -2.6422 1.1778 F 0 0 0 0 0 0 -0.5468 5.7714 -0.4761 F 0 0 0 0 0 0 2.3943 2.8744 1.4244 H 0 0 0 0 0 0 1.3198 5.1117 1.2542 H 0 0 0 0 0 0 -1.1009 3.7117 -2.0130 H 0 0 0 0 0 0 -0.0301 1.4734 -1.8553 H 0 0 0 0 0 0 4.0564 1.0876 -0.0896 H 0 0 0 0 0 0 -0.1124 -2.3867 -1.3667 H 0 0 0 0 0 0 -2.5678 -2.8394 -1.2897 H 0 0 0 0 0 0 -3.0755 0.3408 1.5667 H 0 0 0 0 0 0 -0.6212 0.7990 1.5059 H 0 0 0 0 0 0 -5.2843 0.0411 -1.2585 H 0 0 0 0 0 0 -6.3608 -0.0560 0.0172 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 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 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 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 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03814698 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.6856 > 7.193e-05 > 1 $$$$ ZINC03814718 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.2256 4.8483 -0.5515 C 0 0 0 0 0 0 1.2591 4.5785 0.3650 C 0 0 0 0 0 0 1.7440 3.2643 0.5131 C 0 0 0 0 0 0 1.1999 2.2049 -0.2455 C 0 0 0 0 0 0 0.1726 2.4912 -1.1737 C 0 0 0 0 0 0 -0.3162 3.8036 -1.3233 C 0 0 0 0 0 0 1.7149 0.8468 -0.0764 C 0 0 0 0 0 0 3.0009 0.3991 -0.0214 C 0 0 0 0 0 0 2.9416 -1.0129 0.1196 C 0 0 0 0 0 0 1.6705 -1.4100 0.1665 N 0 0 0 0 0 0 0.9169 -0.2834 0.0756 N 0 0 0 0 0 0 -0.4929 -0.3991 0.1455 C 0 0 0 0 0 0 -1.1519 -1.4042 -0.5981 C 0 0 0 0 0 0 -2.5546 -1.5295 -0.5341 C 0 0 0 0 0 0 -3.2959 -0.6502 0.2777 C 0 0 0 0 0 0 -2.6484 0.3437 1.0365 C 0 0 0 0 0 0 -1.2455 0.4670 0.9715 C 0 0 0 0 0 0 -5.0757 -0.8273 0.3665 S 0 0 0 0 0 0 -5.6560 -0.5849 -0.9598 O 0 0 0 0 0 0 -5.5590 -0.1140 1.5557 O 0 0 0 0 0 0 -5.2782 -2.4821 0.6950 N 0 0 0 0 0 0 4.0696 -2.0176 0.2133 C 0 0 0 0 0 0 3.9825 -2.8957 -0.7875 F 0 0 0 0 0 0 5.2567 -1.4149 0.1440 F 0 0 0 0 0 0 3.9980 -2.6772 1.3708 F 0 0 0 0 0 0 4.1174 1.1628 -0.1053 F 0 0 0 0 0 0 -0.1464 5.8566 -0.6672 H 0 0 0 0 0 0 1.6832 5.3801 0.9527 H 0 0 0 0 0 0 2.5421 3.0683 1.2154 H 0 0 0 0 0 0 -0.2473 1.6999 -1.7782 H 0 0 0 0 0 0 -1.1047 4.0091 -2.0332 H 0 0 0 0 0 0 -0.5784 -2.0791 -1.2177 H 0 0 0 0 0 0 -3.0691 -2.2919 -1.1013 H 0 0 0 0 0 0 -3.2302 1.0044 1.6631 H 0 0 0 0 0 0 -0.7508 1.2273 1.5587 H 0 0 0 0 0 0 -6.2506 -2.7222 0.5150 H 0 0 0 0 0 0 -5.0435 -2.6506 1.6706 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 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 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03814718 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 21.1748 > 5.30286e-05 > 1 $$$$ ZINC03814699 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.3984 -2.7143 -1.8749 C 0 0 0 0 0 0 1.5636 -3.0492 -0.6503 C 0 0 0 0 0 0 1.0132 -4.3434 -0.5292 C 0 0 0 0 0 0 0.2226 -4.6803 0.5849 C 0 0 0 0 0 0 -0.0204 -3.7242 1.5869 C 0 0 0 0 0 0 0.5295 -2.4339 1.4721 C 0 0 0 0 0 0 1.3217 -2.0811 0.3578 C 0 0 0 0 0 0 1.8714 -0.7299 0.2734 C 0 0 0 0 0 0 3.1747 -0.3224 0.3025 C 0 0 0 0 0 0 3.1045 1.0980 0.2231 C 0 0 0 0 0 0 1.8465 1.5194 0.1465 N 0 0 0 0 0 0 1.0804 0.4051 0.1610 N 0 0 0 0 0 0 -0.3297 0.5305 0.0818 C 0 0 0 0 0 0 -1.0890 -0.3366 -0.7375 C 0 0 0 0 0 0 -2.4903 -0.2012 -0.8070 C 0 0 0 0 0 0 -3.1316 0.8047 -0.0602 C 0 0 0 0 0 0 -2.3858 1.6844 0.7475 C 0 0 0 0 0 0 -0.9844 1.5465 0.8155 C 0 0 0 0 0 0 -4.9104 0.9736 -0.1740 S 0 0 0 0 0 0 -5.5449 -0.3098 0.1509 O 0 0 0 0 0 0 -5.3125 2.2179 0.4943 O 0 0 0 0 0 0 -5.1558 1.2319 -1.8351 N 0 0 0 0 0 0 4.2491 2.0911 0.2232 C 0 0 0 0 0 0 4.2432 2.8047 -0.9034 F 0 0 0 0 0 0 4.1460 2.9175 1.2648 F 0 0 0 0 0 0 5.4119 1.4423 0.3085 F 0 0 0 0 0 0 3.4478 -2.6069 -1.6002 H 0 0 0 0 0 0 2.3265 -3.4950 -2.6324 H 0 0 0 0 0 0 2.0630 -1.7806 -2.3280 H 0 0 0 0 0 0 1.1921 -5.0867 -1.2930 H 0 0 0 0 0 0 -0.1975 -5.6724 0.6707 H 0 0 0 0 0 0 -0.6274 -3.9794 2.4437 H 0 0 0 0 0 0 0.3396 -1.7039 2.2461 H 0 0 0 0 0 0 4.0540 -0.9426 0.3843 H 0 0 0 0 0 0 -0.6018 -1.1056 -1.3187 H 0 0 0 0 0 0 -3.0815 -0.8600 -1.4265 H 0 0 0 0 0 0 -2.8889 2.4581 1.3093 H 0 0 0 0 0 0 -0.4067 2.2203 1.4324 H 0 0 0 0 0 0 -6.1461 1.1023 -2.0298 H 0 0 0 0 0 0 -4.8695 2.1819 -2.0600 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 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > ZINC03814699 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 14.4717 > 9.96179e-05 > 1 $$$$ ZINC03814760 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.3439 4.0934 -1.8994 C 0 0 0 0 0 0 -0.3797 3.6046 -0.8374 C 0 0 0 0 0 0 0.2344 2.3419 -0.9427 C 0 0 0 0 0 0 1.1175 1.9248 0.0705 C 0 0 0 0 0 0 1.3916 2.8254 1.1201 C 0 0 0 0 0 0 0.7976 4.0327 1.2345 N 0 0 0 0 0 0 -0.0592 4.4132 0.2697 C 0 0 0 0 0 0 1.7541 0.6146 0.0226 C 0 0 0 0 0 0 3.0677 0.4696 -0.1031 N 0 0 0 0 0 0 3.3279 -0.9034 -0.1543 C 0 0 0 0 0 0 2.1291 -1.5726 -0.0489 C 0 0 0 0 0 0 1.1499 -0.5913 0.0780 N 0 0 0 0 0 0 -0.2438 -0.7104 0.2359 C 0 0 0 0 0 0 -0.9960 -1.3569 -0.7657 C 0 0 0 0 0 0 -2.3937 -1.4875 -0.6263 C 0 0 0 0 0 0 -3.0310 -0.9723 0.5200 C 0 0 0 0 0 0 -2.2832 -0.3415 1.5348 C 0 0 0 0 0 0 -0.8854 -0.2147 1.3917 C 0 0 0 0 0 0 -4.8070 -1.1441 0.6813 S 0 0 0 0 0 0 -5.4577 -0.5031 -0.4670 O 0 0 0 0 0 0 -5.1790 -0.8168 2.0627 O 0 0 0 0 0 0 -5.0377 -2.8174 0.5098 N 0 0 0 0 0 0 4.7222 -1.4672 -0.3024 C 0 0 0 0 0 0 5.2961 -1.0598 -1.4354 F 0 0 0 0 0 0 5.5088 -1.0978 0.7094 F 0 0 0 0 0 0 4.7038 -2.8020 -0.3245 F 0 0 0 0 0 0 -0.8034 4.6330 -2.6778 H 0 0 0 0 0 0 -1.8730 3.2602 -2.3629 H 0 0 0 0 0 0 -2.0867 4.7670 -1.4698 H 0 0 0 0 0 0 0.0267 1.6934 -1.7813 H 0 0 0 0 0 0 2.0755 2.5538 1.9109 H 0 0 0 0 0 0 -0.5048 5.3903 0.3868 H 0 0 0 0 0 0 1.9335 -2.6357 -0.0441 H 0 0 0 0 0 0 -0.4934 -1.7416 -1.6405 H 0 0 0 0 0 0 -2.9842 -1.9727 -1.3904 H 0 0 0 0 0 0 -2.7819 0.0451 2.4122 H 0 0 0 0 0 0 -0.3001 0.2671 2.1608 H 0 0 0 0 0 0 -6.0127 -2.9767 0.2615 H 0 0 0 0 0 0 -4.8239 -3.2701 1.3961 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 8 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > ZINC03814760 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 1.31261 > 0.000124129 > 1 $$$$ ZINC03814704 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.9795 5.3502 -1.2013 C 0 0 0 0 0 0 -1.7471 5.4643 0.1249 S 0 0 0 0 0 0 -0.7033 4.0397 0.0491 C 0 0 0 0 0 0 0.3564 3.9290 0.9688 C 0 0 0 0 0 0 1.2064 2.8063 0.9396 C 0 0 0 0 0 0 1.0030 1.7771 -0.0036 C 0 0 0 0 0 0 -0.0551 1.9006 -0.9310 C 0 0 0 0 0 0 -0.9077 3.0218 -0.9054 C 0 0 0 0 0 0 1.8925 0.6194 -0.0226 C 0 0 0 0 0 0 3.2576 0.5905 -0.0547 C 0 0 0 0 0 0 3.5836 -0.7953 -0.1019 C 0 0 0 0 0 0 2.4915 -1.5519 -0.0845 N 0 0 0 0 0 0 1.4476 -0.6967 -0.0080 N 0 0 0 0 0 0 0.1320 -1.2190 0.0672 C 0 0 0 0 0 0 -0.2425 -2.2994 -0.7641 C 0 0 0 0 0 0 -1.5461 -2.8319 -0.6956 C 0 0 0 0 0 0 -2.4725 -2.2859 0.2137 C 0 0 0 0 0 0 -2.1090 -1.2151 1.0518 C 0 0 0 0 0 0 -0.8042 -0.6862 0.9831 C 0 0 0 0 0 0 -4.1393 -2.9342 0.3038 S 0 0 0 0 0 0 -4.3284 -3.9039 -0.7826 O 0 0 0 0 0 0 -4.4636 -3.2676 1.6961 O 0 0 0 0 0 0 -5.0862 -1.5847 -0.1061 N 0 0 0 0 0 0 4.9581 -1.4306 -0.1691 C 0 0 0 0 0 0 5.0784 -2.1565 -1.2814 F 0 0 0 0 0 0 5.8952 -0.4809 -0.1781 F 0 0 0 0 0 0 5.1590 -2.2157 0.8898 F 0 0 0 0 0 0 -2.4931 5.3101 -2.1760 H 0 0 0 0 0 0 -3.5996 4.4626 -1.0753 H 0 0 0 0 0 0 -3.6291 6.2254 -1.1802 H 0 0 0 0 0 0 0.5173 4.7090 1.6990 H 0 0 0 0 0 0 2.0158 2.7319 1.6514 H 0 0 0 0 0 0 -0.2155 1.1274 -1.6686 H 0 0 0 0 0 0 -1.7090 3.0834 -1.6242 H 0 0 0 0 0 0 3.9334 1.4321 -0.0653 H 0 0 0 0 0 0 0.4762 -2.7208 -1.4528 H 0 0 0 0 0 0 -1.8352 -3.6579 -1.3293 H 0 0 0 0 0 0 -2.8344 -0.8158 1.7460 H 0 0 0 0 0 0 -0.5240 0.1244 1.6399 H 0 0 0 0 0 0 -5.0435 -1.4565 -1.1142 H 0 0 0 0 0 0 -6.0417 -1.7729 0.1896 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 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > ZINC03814704 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.1268 > 0.000128909 > 1 $$$$ ZINC03814706 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.1073 5.9011 -0.9410 C 0 0 0 0 0 0 -1.0195 5.5080 -0.0582 N 0 0 0 0 0 0 -0.3391 4.3481 -0.0789 C 0 0 0 0 0 0 0.6933 4.1448 0.8579 C 0 0 0 0 0 0 1.4214 2.9392 0.8636 C 0 0 0 0 0 0 1.1252 1.9160 -0.0605 C 0 0 0 0 0 0 0.0988 2.1288 -1.0058 C 0 0 0 0 0 0 -0.6317 3.3325 -1.0144 C 0 0 0 0 0 0 1.8886 0.6715 -0.0410 C 0 0 0 0 0 0 3.2434 0.4992 -0.0497 C 0 0 0 0 0 0 3.4228 -0.9139 -0.0619 C 0 0 0 0 0 0 2.2574 -1.5516 -0.0458 N 0 0 0 0 0 0 1.3079 -0.5902 -0.0059 N 0 0 0 0 0 0 -0.0564 -0.9700 0.0575 C 0 0 0 0 0 0 -0.5299 -2.0235 -0.7576 C 0 0 0 0 0 0 -1.8836 -2.4136 -0.7017 C 0 0 0 0 0 0 -2.7611 -1.7529 0.1795 C 0 0 0 0 0 0 -2.2996 -0.7073 1.0011 C 0 0 0 0 0 0 -0.9453 -0.3207 0.9449 C 0 0 0 0 0 0 -4.4889 -2.2185 0.2478 S 0 0 0 0 0 0 -4.7844 -3.1030 -0.8866 O 0 0 0 0 0 0 -4.8442 -2.5896 1.6229 O 0 0 0 0 0 0 -5.2852 -0.7543 -0.0821 N 0 0 0 0 0 0 4.7238 -1.6906 -0.0929 C 0 0 0 0 0 0 4.7832 -2.4512 -1.1868 F 0 0 0 0 0 0 5.7555 -0.8446 -0.1072 F 0 0 0 0 0 0 4.8267 -2.4673 0.9862 F 0 0 0 0 0 0 -1.7768 5.9153 -1.9805 H 0 0 0 0 0 0 -2.9473 5.2107 -0.8521 H 0 0 0 0 0 0 -2.4621 6.9002 -0.6853 H 0 0 0 0 0 0 -0.7479 6.1896 0.6373 H 0 0 0 0 0 0 0.9372 4.9093 1.5807 H 0 0 0 0 0 0 2.2092 2.7962 1.5887 H 0 0 0 0 0 0 -0.1332 1.3623 -1.7308 H 0 0 0 0 0 0 -1.4135 3.4630 -1.7473 H 0 0 0 0 0 0 4.0036 1.2652 -0.0674 H 0 0 0 0 0 0 0.1507 -2.5331 -1.4251 H 0 0 0 0 0 0 -2.2495 -3.2173 -1.3242 H 0 0 0 0 0 0 -2.9895 -0.2166 1.6726 H 0 0 0 0 0 0 -0.5918 0.4721 1.5879 H 0 0 0 0 0 0 -5.2177 -0.5685 -1.0799 H 0 0 0 0 0 0 -6.2582 -0.8579 0.1971 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 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 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > ZINC03814706 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 8.35488 > 5.70259e-05 > 1 $$$$ ZINC03814612 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.8519 -1.6269 -0.8188 C 0 0 0 0 0 0 -2.2524 -1.7518 -0.7039 C 0 0 0 0 0 0 -2.9142 -1.1866 0.4044 C 0 0 0 0 0 0 -2.1884 -0.5073 1.4040 C 0 0 0 0 0 0 -0.7878 -0.3857 1.2856 C 0 0 0 0 0 0 -0.1216 -0.9353 0.1688 C 0 0 0 0 0 0 1.2760 -0.8356 0.0468 N 0 0 0 0 0 0 2.2566 -1.8237 0.0373 C 0 0 0 0 0 0 3.4596 -1.1618 -0.0713 C 0 0 0 0 0 0 3.2012 0.2108 -0.1389 N 0 0 0 0 0 0 1.8835 0.3601 -0.0858 C 0 0 0 0 0 0 1.2442 1.6679 -0.1590 C 0 0 0 0 0 0 1.5720 2.6592 0.7877 C 0 0 0 0 0 0 0.9493 3.9223 0.7329 C 0 0 0 0 0 0 0.0012 4.1971 -0.2719 C 0 0 0 0 0 0 -0.3190 3.2104 -1.2265 C 0 0 0 0 0 0 0.3044 1.9493 -1.1721 C 0 0 0 0 0 0 -1.2278 3.4688 -2.1964 F 0 0 0 0 0 0 -0.5993 5.4097 -0.3182 F 0 0 0 0 0 0 4.8582 -1.7327 -0.1130 C 0 0 0 0 0 0 5.5990 -1.2831 0.9009 F 0 0 0 0 0 0 4.8391 -3.0650 -0.0311 F 0 0 0 0 0 0 5.4825 -1.4134 -1.2475 F 0 0 0 0 0 0 -4.6918 -1.3636 0.5434 S 0 0 0 0 0 0 -5.3287 -0.7810 -0.6427 O 0 0 0 0 0 0 -5.0880 -0.9774 1.9028 O 0 0 0 0 0 0 -4.9084 -3.0447 0.4448 N 0 0 0 0 0 0 -0.3306 -2.0538 -1.6626 H 0 0 0 0 0 0 -2.8263 -2.2734 -1.4566 H 0 0 0 0 0 0 -2.7064 -0.0837 2.2526 H 0 0 0 0 0 0 -0.2185 0.1287 2.0454 H 0 0 0 0 0 0 2.0591 -2.8834 0.1208 H 0 0 0 0 0 0 2.3086 2.4449 1.5496 H 0 0 0 0 0 0 1.2009 4.6836 1.4565 H 0 0 0 0 0 0 0.0720 1.2039 -1.9175 H 0 0 0 0 0 0 -4.7192 -3.4537 1.3574 H 0 0 0 0 0 0 -5.8744 -3.2216 0.1741 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 24 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 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC03814612 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 7.20116 > 0.000133159 > 1 $$$$ ZINC03814702 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.0458 5.8089 -0.8932 C 0 0 0 0 0 0 -0.9987 5.5579 0.0327 O 0 0 0 0 0 0 -0.3397 4.3511 -0.0419 C 0 0 0 0 0 0 0.6951 4.1314 0.8876 C 0 0 0 0 0 0 1.4217 2.9252 0.8867 C 0 0 0 0 0 0 1.1215 1.9087 -0.0424 C 0 0 0 0 0 0 0.0933 2.1303 -0.9833 C 0 0 0 0 0 0 -0.6352 3.3360 -0.9845 C 0 0 0 0 0 0 1.8830 0.6629 -0.0332 C 0 0 0 0 0 0 3.2376 0.4890 -0.0477 C 0 0 0 0 0 0 3.4153 -0.9241 -0.0700 C 0 0 0 0 0 0 2.2492 -1.5605 -0.0549 N 0 0 0 0 0 0 1.3009 -0.5984 -0.0046 N 0 0 0 0 0 0 -0.0635 -0.9775 0.0618 C 0 0 0 0 0 0 -0.5399 -2.0291 -0.7541 C 0 0 0 0 0 0 -1.8932 -2.4199 -0.6942 C 0 0 0 0 0 0 -2.7678 -1.7609 0.1912 C 0 0 0 0 0 0 -2.3035 -0.7175 1.0139 C 0 0 0 0 0 0 -0.9494 -0.3305 0.9539 C 0 0 0 0 0 0 -4.4949 -2.2274 0.2689 S 0 0 0 0 0 0 -4.7713 -3.1971 -0.7987 O 0 0 0 0 0 0 -4.8714 -2.4920 1.6629 O 0 0 0 0 0 0 -5.2881 -0.7956 -0.1853 N 0 0 0 0 0 0 4.7154 -1.7021 -0.1103 C 0 0 0 0 0 0 4.7703 -2.4549 -1.2098 F 0 0 0 0 0 0 5.7481 -0.8574 -0.1218 F 0 0 0 0 0 0 4.8205 -2.4867 0.9628 F 0 0 0 0 0 0 -1.6806 5.7967 -1.9210 H 0 0 0 0 0 0 -2.8541 5.0842 -0.7871 H 0 0 0 0 0 0 -2.4634 6.7978 -0.7041 H 0 0 0 0 0 0 0.9325 4.8995 1.6093 H 0 0 0 0 0 0 2.2108 2.7777 1.6098 H 0 0 0 0 0 0 -0.1406 1.3675 -1.7117 H 0 0 0 0 0 0 -1.4147 3.4576 -1.7207 H 0 0 0 0 0 0 3.9986 1.2544 -0.0623 H 0 0 0 0 0 0 0.1386 -2.5377 -1.4245 H 0 0 0 0 0 0 -2.2601 -3.2234 -1.3163 H 0 0 0 0 0 0 -2.9911 -0.2295 1.6896 H 0 0 0 0 0 0 -0.5935 0.4599 1.5986 H 0 0 0 0 0 0 -5.2132 -0.6930 -1.1945 H 0 0 0 0 0 0 -6.2633 -0.8774 0.0938 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 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > ZINC03814702 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 12.9125 > 7.31376e-05 > 1 $$$$ ZINC03814714 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.1647 -4.3379 0.1871 C 0 0 0 0 0 0 4.0727 -3.4378 0.1462 O 0 0 0 0 0 0 4.3100 -2.1130 0.0918 C 0 0 0 0 0 0 5.4439 -1.6317 0.0751 O 0 0 0 0 0 0 3.0413 -1.3252 0.0559 C 0 0 0 0 0 0 2.9968 0.0981 -0.0432 C 0 0 0 0 0 0 1.6755 0.4403 -0.0599 C 0 0 0 0 0 0 0.9676 -0.7502 0.0614 N 0 0 0 0 0 0 1.8041 -1.8164 0.1072 N 0 0 0 0 0 0 -0.4293 -0.9736 0.1328 C 0 0 0 0 0 0 -1.0137 -2.0049 -0.6369 C 0 0 0 0 0 0 -2.4025 -2.2376 -0.5740 C 0 0 0 0 0 0 -3.2049 -1.4393 0.2630 C 0 0 0 0 0 0 -2.6314 -0.4202 1.0475 C 0 0 0 0 0 0 -1.2420 -0.1895 0.9835 C 0 0 0 0 0 0 -4.9657 -1.7535 0.3501 S 0 0 0 0 0 0 -5.5665 -1.5277 -0.9700 O 0 0 0 0 0 0 -5.4983 -1.1050 1.5552 O 0 0 0 0 0 0 -5.0404 -3.4256 0.6430 N 0 0 0 0 0 0 1.0390 1.7514 -0.1781 C 0 0 0 0 0 0 0.0557 1.9952 -1.1638 C 0 0 0 0 0 0 -0.5576 3.2592 -1.2690 C 0 0 0 0 0 0 -0.1875 4.2963 -0.3929 C 0 0 0 0 0 0 0.7970 4.0678 0.5862 C 0 0 0 0 0 0 1.4071 2.8022 0.6907 C 0 0 0 0 0 0 -0.9374 5.8433 -0.5196 Cl 0 0 0 0 0 0 4.3186 1.2107 -0.1572 Cl 0 0 0 0 0 0 4.7989 -5.3637 0.2286 H 0 0 0 0 0 0 5.7881 -4.2335 -0.7019 H 0 0 0 0 0 0 5.7824 -4.1599 1.0684 H 0 0 0 0 0 0 -0.3930 -2.6175 -1.2755 H 0 0 0 0 0 0 -2.8603 -3.0211 -1.1606 H 0 0 0 0 0 0 -3.2592 0.1766 1.6937 H 0 0 0 0 0 0 -0.8042 0.5878 1.5928 H 0 0 0 0 0 0 -5.9918 -3.7352 0.4570 H 0 0 0 0 0 0 -4.7933 -3.5960 1.6151 H 0 0 0 0 0 0 -0.2335 1.2080 -1.8453 H 0 0 0 0 0 0 -1.3108 3.4360 -2.0230 H 0 0 0 0 0 0 1.0852 4.8657 1.2550 H 0 0 0 0 0 0 2.1655 2.6384 1.4432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03814714 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 13.2563 > 0.000105116 > 1 $$$$ ZINC03814701 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.9661 -3.5519 -2.1443 C 0 0 0 0 0 0 2.5476 -2.5222 -1.2607 O 0 0 0 0 0 0 1.7152 -2.8507 -0.2099 C 0 0 0 0 0 0 1.2394 -4.1662 0.0258 C 0 0 0 0 0 0 0.3810 -4.4362 1.1080 C 0 0 0 0 0 0 -0.0117 -3.3984 1.9701 C 0 0 0 0 0 0 0.4569 -2.0917 1.7460 C 0 0 0 0 0 0 1.3141 -1.8068 0.6607 C 0 0 0 0 0 0 1.7791 -0.4366 0.4544 C 0 0 0 0 0 0 3.0522 0.0584 0.4589 C 0 0 0 0 0 0 2.8910 1.4578 0.2486 C 0 0 0 0 0 0 1.6092 1.7878 0.1254 N 0 0 0 0 0 0 0.9202 0.6287 0.2237 N 0 0 0 0 0 0 -0.4909 0.6481 0.1002 C 0 0 0 0 0 0 -1.1568 -0.3149 -0.6920 C 0 0 0 0 0 0 -2.5613 -0.2883 -0.8079 C 0 0 0 0 0 0 -3.2975 0.7046 -0.1347 C 0 0 0 0 0 0 -2.6442 1.6790 0.6443 C 0 0 0 0 0 0 -1.2393 1.6502 0.7586 C 0 0 0 0 0 0 -5.0795 0.7330 -0.3060 S 0 0 0 0 0 0 -5.6266 -0.5763 0.0708 O 0 0 0 0 0 0 -5.5934 1.9761 0.2831 O 0 0 0 0 0 0 -5.2912 0.8850 -1.9848 N 0 0 0 0 0 0 3.9692 2.5190 0.1651 C 0 0 0 0 0 0 3.9324 3.1267 -1.0215 F 0 0 0 0 0 0 3.7984 3.4282 1.1260 F 0 0 0 0 0 0 5.1709 1.9602 0.3190 F 0 0 0 0 0 0 2.1175 -4.0084 -2.6556 H 0 0 0 0 0 0 3.6189 -3.1268 -2.9066 H 0 0 0 0 0 0 3.5319 -4.3229 -1.6196 H 0 0 0 0 0 0 1.5163 -4.9909 -0.6125 H 0 0 0 0 0 0 0.0236 -5.4421 1.2766 H 0 0 0 0 0 0 -0.6705 -3.6029 2.8022 H 0 0 0 0 0 0 0.1542 -1.2958 2.4114 H 0 0 0 0 0 0 3.9681 -0.4952 0.5977 H 0 0 0 0 0 0 -0.5925 -1.0719 -1.2172 H 0 0 0 0 0 0 -3.0828 -1.0199 -1.4081 H 0 0 0 0 0 0 -3.2201 2.4417 1.1482 H 0 0 0 0 0 0 -0.7304 2.3966 1.3521 H 0 0 0 0 0 0 -5.0620 1.8390 -2.2544 H 0 0 0 0 0 0 -6.2642 0.6782 -2.1987 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 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > ZINC03814701 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 19.5435 > 9.80022e-05 > 1 $$$$ ZINC00607803 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.1203 5.7626 -1.0577 C 0 0 0 0 0 0 0.8315 5.2430 -0.1411 O 0 0 0 0 0 0 1.0878 3.8884 -0.1598 C 0 0 0 0 0 0 0.4744 2.9787 -1.0566 C 0 0 0 0 0 0 0.7898 1.6069 -1.0076 C 0 0 0 0 0 0 1.7122 1.1116 -0.0612 C 0 0 0 0 0 0 2.3313 2.0197 0.8206 C 0 0 0 0 0 0 2.0214 3.3913 0.7749 C 0 0 0 0 0 0 2.6278 4.2354 1.6433 F 0 0 0 0 0 0 2.0471 -0.3084 0.0027 C 0 0 0 0 0 0 3.2792 -0.8973 0.0338 C 0 0 0 0 0 0 3.0003 -2.2919 0.0535 C 0 0 0 0 0 0 1.6993 -2.5368 0.0523 N 0 0 0 0 0 0 1.1003 -1.3247 0.0463 N 0 0 0 0 0 0 -0.3137 -1.2547 0.0771 C 0 0 0 0 0 0 -1.0754 -2.0877 -0.7732 C 0 0 0 0 0 0 -2.4837 -2.0229 -0.7559 C 0 0 0 0 0 0 -3.1267 -1.1251 0.1179 C 0 0 0 0 0 0 -2.3782 -0.3041 0.9825 C 0 0 0 0 0 0 -0.9703 -0.3712 0.9638 C 0 0 0 0 0 0 -4.9143 -1.0347 0.1610 S 0 0 0 0 0 0 -5.4634 -2.1721 -0.5882 O 0 0 0 0 0 0 -5.3380 0.3428 -0.1182 O 0 0 0 0 0 0 -5.2668 -1.3328 1.7960 N 0 0 0 0 0 0 3.9704 -3.4409 0.0604 C 0 0 0 0 0 0 4.0470 -3.9898 -1.1520 F 0 0 0 0 0 0 5.1834 -3.0332 0.4354 F 0 0 0 0 0 0 0.1914 5.6020 -2.0906 H 0 0 0 0 0 0 -1.1059 5.3212 -0.9034 H 0 0 0 0 0 0 -0.2144 6.8379 -0.9063 H 0 0 0 0 0 0 -0.2413 3.3079 -1.7940 H 0 0 0 0 0 0 0.3164 0.9285 -1.7034 H 0 0 0 0 0 0 3.0474 1.6658 1.5471 H 0 0 0 0 0 0 4.2424 -0.4097 0.0186 H 0 0 0 0 0 0 -0.5736 -2.7751 -1.4397 H 0 0 0 0 0 0 -3.0705 -2.6547 -1.4070 H 0 0 0 0 0 0 -2.8932 0.3701 1.6517 H 0 0 0 0 0 0 -0.3972 0.2546 1.6324 H 0 0 0 0 0 0 -5.1367 -2.3252 1.9793 H 0 0 0 0 0 0 -6.2338 -1.0637 1.9632 H 0 0 0 0 0 0 3.6546 -4.2206 0.7534 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 32 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 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 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 41 1 0 0 0 M END > ZINC00607803 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -2.65739 > 0.000107678 > 1 $$$$ ZINC03814721 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.2120 2.0407 -0.7939 C 0 0 0 0 0 0 4.1967 0.7524 -0.1993 O 0 0 0 0 0 0 2.9852 0.1037 -0.1015 C 0 0 0 0 0 0 1.6937 0.5783 -0.1111 C 0 0 0 0 0 0 0.8480 -0.5164 0.0034 N 0 0 0 0 0 0 1.5504 -1.6644 0.0790 N 0 0 0 0 0 0 2.8306 -1.3105 0.0402 C 0 0 0 0 0 0 3.8993 -2.3854 0.1236 C 0 0 0 0 0 0 3.7666 -3.2373 -0.8951 F 0 0 0 0 0 0 5.1266 -1.8664 0.0775 F 0 0 0 0 0 0 3.7746 -3.0637 1.2661 F 0 0 0 0 0 0 -0.5677 -0.5751 0.0327 C 0 0 0 0 0 0 -1.2425 -1.5258 -0.7669 C 0 0 0 0 0 0 -2.6503 -1.5980 -0.7519 C 0 0 0 0 0 0 -3.3819 -0.7186 0.0693 C 0 0 0 0 0 0 -2.7205 0.2211 0.8821 C 0 0 0 0 0 0 -1.3128 0.2910 0.8656 C 0 0 0 0 0 0 -5.1697 -0.8039 0.1147 S 0 0 0 0 0 0 -5.6061 -1.9972 -0.6215 O 0 0 0 0 0 0 -5.7288 0.5222 -0.1752 O 0 0 0 0 0 0 -5.4874 -1.1196 1.7535 N 0 0 0 0 0 0 1.1637 1.9355 -0.2101 C 0 0 0 0 0 0 0.4586 2.3482 -1.3613 C 0 0 0 0 0 0 -0.0655 3.6526 -1.4491 C 0 0 0 0 0 0 0.1138 4.5561 -0.3844 C 0 0 0 0 0 0 0.8170 4.1537 0.7670 C 0 0 0 0 0 0 1.3384 2.8480 0.8525 C 0 0 0 0 0 0 3.5940 2.0862 -1.6918 H 0 0 0 0 0 0 3.8872 2.8057 -0.0900 H 0 0 0 0 0 0 5.2327 2.2852 -1.0877 H 0 0 0 0 0 0 -0.6751 -2.2003 -1.3926 H 0 0 0 0 0 0 -3.1694 -2.3214 -1.3639 H 0 0 0 0 0 0 -3.3019 0.8796 1.5113 H 0 0 0 0 0 0 -0.8104 1.0078 1.4980 H 0 0 0 0 0 0 -5.2556 -2.0913 1.9465 H 0 0 0 0 0 0 -6.4766 -0.9494 1.9201 H 0 0 0 0 0 0 0.3147 1.6575 -2.1801 H 0 0 0 0 0 0 -0.6070 3.9591 -2.3327 H 0 0 0 0 0 0 -0.2887 5.5571 -0.4509 H 0 0 0 0 0 0 0.9559 4.8462 1.5850 H 0 0 0 0 0 0 1.8776 2.5423 1.7380 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 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC03814721 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 29.9432 > 4.70253e-05 > 1 $$$$ ZINC03814588 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.3536 4.7760 -1.5039 C 0 0 0 0 0 0 -1.6159 3.5653 -1.5885 O 0 0 0 0 0 0 -0.6195 3.3467 -0.6633 C 0 0 0 0 0 0 -0.3014 4.2330 0.3963 C 0 0 0 0 0 0 0.7363 3.9222 1.2974 C 0 0 0 0 0 0 1.4570 2.7210 1.1584 C 0 0 0 0 0 0 1.1408 1.8282 0.1172 C 0 0 0 0 0 0 0.1161 2.1531 -0.7949 C 0 0 0 0 0 0 1.8643 0.5670 0.0001 C 0 0 0 0 0 0 3.1878 0.5060 -0.0901 N 0 0 0 0 0 0 3.5268 -0.8450 -0.2121 C 0 0 0 0 0 0 2.3678 -1.5886 -0.1754 C 0 0 0 0 0 0 1.3323 -0.6718 -0.0179 N 0 0 0 0 0 0 -0.0546 -0.8649 0.1118 C 0 0 0 0 0 0 -0.7726 -1.4504 -0.9508 C 0 0 0 0 0 0 -2.1623 -1.6644 -0.8328 C 0 0 0 0 0 0 -2.8267 -1.2906 0.3532 C 0 0 0 0 0 0 -2.1103 -0.7286 1.4293 C 0 0 0 0 0 0 -0.7208 -0.5176 1.3070 C 0 0 0 0 0 0 -4.5875 -1.5838 0.5162 S 0 0 0 0 0 0 -5.1632 -1.6340 -0.8337 O 0 0 0 0 0 0 -5.1101 -0.6457 1.5177 O 0 0 0 0 0 0 -4.7052 -3.2577 1.2222 C 0 0 0 0 0 0 4.9550 -1.3193 -0.3504 C 0 0 0 0 0 0 5.6911 -0.9659 0.7045 F 0 0 0 0 0 0 5.0153 -2.6494 -0.4485 F 0 0 0 0 0 0 5.5350 -0.8144 -1.4401 F 0 0 0 0 0 0 -3.0876 4.8070 -2.3090 H 0 0 0 0 0 0 -2.8965 4.8468 -0.5604 H 0 0 0 0 0 0 -1.7056 5.6465 -1.6152 H 0 0 0 0 0 0 -0.8334 5.1616 0.5359 H 0 0 0 0 0 0 0.9819 4.6071 2.0960 H 0 0 0 0 0 0 2.2561 2.4773 1.8446 H 0 0 0 0 0 0 -0.1051 1.4827 -1.6116 H 0 0 0 0 0 0 2.2345 -2.6597 -0.2324 H 0 0 0 0 0 0 -0.2504 -1.7220 -1.8561 H 0 0 0 0 0 0 -2.7231 -2.0996 -1.6480 H 0 0 0 0 0 0 -2.6308 -0.4517 2.3352 H 0 0 0 0 0 0 -0.1604 -0.0812 2.1204 H 0 0 0 0 0 0 -4.2470 -3.9688 0.5386 H 0 0 0 0 0 0 -4.2093 -3.2749 2.1900 H 0 0 0 0 0 0 -5.7602 -3.4956 1.3462 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 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 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 24 26 1 0 0 0 24 27 1 0 0 0 M END > ZINC03814588 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 6.85092 > 7.20591e-05 > 1 $$$$ ZINC03814590 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.4668 4.8287 -1.5109 C 0 0 0 0 0 0 -1.5830 3.6729 -1.5289 N 0 0 0 0 0 0 -0.6337 3.3702 -0.6235 C 0 0 0 0 0 0 -0.3780 4.1995 0.4916 C 0 0 0 0 0 0 0.6244 3.8547 1.4194 C 0 0 0 0 0 0 1.3665 2.6705 1.2477 C 0 0 0 0 0 0 1.1036 1.8312 0.1484 C 0 0 0 0 0 0 0.1170 2.1902 -0.7925 C 0 0 0 0 0 0 1.8364 0.5810 0.0014 C 0 0 0 0 0 0 3.1574 0.5321 -0.1197 N 0 0 0 0 0 0 3.5031 -0.8151 -0.2638 C 0 0 0 0 0 0 2.3503 -1.5675 -0.2113 C 0 0 0 0 0 0 1.3118 -0.6603 -0.0212 N 0 0 0 0 0 0 -0.0718 -0.8636 0.1325 C 0 0 0 0 0 0 -0.7985 -1.4659 -0.9147 C 0 0 0 0 0 0 -2.1839 -1.6938 -0.7757 C 0 0 0 0 0 0 -2.8362 -1.3160 0.4156 C 0 0 0 0 0 0 -2.1114 -0.7363 1.4765 C 0 0 0 0 0 0 -0.7257 -0.5124 1.3336 C 0 0 0 0 0 0 -4.5915 -1.6274 0.6032 S 0 0 0 0 0 0 -5.1820 -1.6952 -0.7395 O 0 0 0 0 0 0 -5.1126 -0.6870 1.6032 O 0 0 0 0 0 0 -4.6817 -3.2965 1.3244 C 0 0 0 0 0 0 4.9312 -1.2776 -0.4391 C 0 0 0 0 0 0 5.6884 -0.9302 0.6025 F 0 0 0 0 0 0 4.9983 -2.6061 -0.5531 F 0 0 0 0 0 0 5.4826 -0.7570 -1.5363 F 0 0 0 0 0 0 -3.1411 4.8056 -2.3678 H 0 0 0 0 0 0 -3.0730 4.8394 -0.6039 H 0 0 0 0 0 0 -1.8931 5.7555 -1.5566 H 0 0 0 0 0 0 -1.6303 3.1004 -2.3602 H 0 0 0 0 0 0 -0.9362 5.1111 0.6435 H 0 0 0 0 0 0 0.8246 4.5001 2.2620 H 0 0 0 0 0 0 2.1380 2.3982 1.9542 H 0 0 0 0 0 0 -0.0528 1.5480 -1.6434 H 0 0 0 0 0 0 2.2236 -2.6389 -0.2781 H 0 0 0 0 0 0 -0.2856 -1.7422 -1.8239 H 0 0 0 0 0 0 -2.7508 -2.1439 -1.5785 H 0 0 0 0 0 0 -2.6227 -0.4558 2.3866 H 0 0 0 0 0 0 -0.1597 -0.0633 2.1362 H 0 0 0 0 0 0 -4.2236 -4.0085 0.6417 H 0 0 0 0 0 0 -4.1745 -3.2998 2.2865 H 0 0 0 0 0 0 -5.7324 -3.5451 1.4632 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 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 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 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 24 26 1 0 0 0 24 27 1 0 0 0 M END > ZINC03814590 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 3.61858 > 0.000102833 > 1 $$$$ ZINC03814582 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.8496 5.7173 -0.8210 C 0 0 0 0 0 0 -0.9460 5.3228 0.2009 O 0 0 0 0 0 0 -0.2986 4.1147 0.0665 C 0 0 0 0 0 0 0.6216 3.7699 1.0770 C 0 0 0 0 0 0 1.3262 2.5515 1.0256 C 0 0 0 0 0 0 1.1109 1.6571 -0.0390 C 0 0 0 0 0 0 0.2041 1.9969 -1.0629 C 0 0 0 0 0 0 -0.4999 3.2164 -1.0118 C 0 0 0 0 0 0 1.8145 0.3802 -0.0656 C 0 0 0 0 0 0 3.1379 0.2902 -0.1179 N 0 0 0 0 0 0 3.4521 -1.0719 -0.1545 C 0 0 0 0 0 0 2.2773 -1.7900 -0.1094 C 0 0 0 0 0 0 1.2570 -0.8462 -0.0324 N 0 0 0 0 0 0 -0.1371 -1.0030 0.0637 C 0 0 0 0 0 0 -0.8280 -1.6591 -0.9754 C 0 0 0 0 0 0 -2.2247 -1.8411 -0.8928 C 0 0 0 0 0 0 -2.9242 -1.3628 0.2340 C 0 0 0 0 0 0 -2.2364 -0.7291 1.2886 C 0 0 0 0 0 0 -0.8394 -0.5518 1.2024 C 0 0 0 0 0 0 -4.6960 -1.6076 0.3486 S 0 0 0 0 0 0 -5.2165 -1.7629 -1.0157 O 0 0 0 0 0 0 -5.2360 -0.5743 1.2410 O 0 0 0 0 0 0 -4.8811 -3.2107 1.1913 C 0 0 0 0 0 0 4.8733 -1.5807 -0.2278 C 0 0 0 0 0 0 5.4908 -1.1497 -1.3287 F 0 0 0 0 0 0 5.5896 -1.1825 0.8246 F 0 0 0 0 0 0 4.9081 -2.9152 -0.2498 F 0 0 0 0 0 0 -2.2644 6.6950 -0.5763 H 0 0 0 0 0 0 -1.3474 5.8047 -1.7855 H 0 0 0 0 0 0 -2.6828 5.0186 -0.9081 H 0 0 0 0 0 0 0.7913 4.4517 1.8975 H 0 0 0 0 0 0 2.0356 2.2973 1.8001 H 0 0 0 0 0 0 0.0593 1.3238 -1.8948 H 0 0 0 0 0 0 -1.1841 3.4430 -1.8149 H 0 0 0 0 0 0 2.1238 -2.8600 -0.1114 H 0 0 0 0 0 0 -0.2787 -2.0119 -1.8356 H 0 0 0 0 0 0 -2.7636 -2.3317 -1.6911 H 0 0 0 0 0 0 -2.7838 -0.3718 2.1495 H 0 0 0 0 0 0 -0.3010 -0.0624 2.0005 H 0 0 0 0 0 0 -4.4121 -3.9881 0.5925 H 0 0 0 0 0 0 -4.4257 -3.1528 2.1773 H 0 0 0 0 0 0 -5.9454 -3.4162 1.2908 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 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 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 24 26 1 0 0 0 24 27 1 0 0 0 M END > ZINC03814582 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 9.17191 > 0.000145843 > 1 $$$$ ZINC03814614 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.5050 -4.6757 -1.8167 C 0 0 0 0 0 0 1.0547 -3.3287 -1.8486 O 0 0 0 0 0 0 0.1271 -2.9321 -0.9107 C 0 0 0 0 0 0 -0.3268 -1.6015 -0.9916 C 0 0 0 0 0 0 -1.2594 -1.0973 -0.0624 C 0 0 0 0 0 0 -1.7680 -1.9376 0.9451 C 0 0 0 0 0 0 -1.3288 -3.2704 1.0336 C 0 0 0 0 0 0 -0.3824 -3.7667 0.1156 C 0 0 0 0 0 0 -1.9383 -4.2970 2.2782 Cl 0 0 0 0 0 0 -1.6955 0.2910 -0.1291 C 0 0 0 0 0 0 -2.9751 0.6318 -0.2190 N 0 0 0 0 0 0 -3.0215 2.0278 -0.2869 C 0 0 0 0 0 0 -1.7323 2.5082 -0.2194 C 0 0 0 0 0 0 -0.9141 1.3887 -0.0983 N 0 0 0 0 0 0 0.4815 1.2829 0.0391 C 0 0 0 0 0 0 1.0490 0.7727 1.2266 C 0 0 0 0 0 0 2.4503 0.6734 1.3529 C 0 0 0 0 0 0 3.2770 1.0921 0.2914 C 0 0 0 0 0 0 2.7168 1.6217 -0.8890 C 0 0 0 0 0 0 1.3145 1.7189 -1.0114 C 0 0 0 0 0 0 5.0558 0.9674 0.4674 S 0 0 0 0 0 0 5.4219 -0.4357 0.6908 O 0 0 0 0 0 0 5.6803 1.7701 -0.5908 O 0 0 0 0 0 0 5.3469 1.7916 1.9232 N 0 0 0 0 0 0 -4.3168 2.7969 -0.4085 C 0 0 0 0 0 0 -4.9784 2.4673 -1.5186 F 0 0 0 0 0 0 -4.0954 4.1127 -0.4536 F 0 0 0 0 0 0 -5.1212 2.5652 0.6299 F 0 0 0 0 0 0 2.0161 -4.9033 -0.8803 H 0 0 0 0 0 0 0.6803 -5.3757 -1.9584 H 0 0 0 0 0 0 2.2160 -4.8368 -2.6270 H 0 0 0 0 0 0 0.0384 -0.9637 -1.7829 H 0 0 0 0 0 0 -2.4953 -1.5537 1.6464 H 0 0 0 0 0 0 -0.0677 -4.7935 0.2200 H 0 0 0 0 0 0 -1.3758 3.5288 -0.2333 H 0 0 0 0 0 0 0.4035 0.4540 2.0314 H 0 0 0 0 0 0 2.8987 0.2757 2.2522 H 0 0 0 0 0 0 3.3619 1.9448 -1.6937 H 0 0 0 0 0 0 0.8686 2.1173 -1.9106 H 0 0 0 0 0 0 6.2541 1.4934 2.2775 H 0 0 0 0 0 0 5.3537 2.7923 1.7379 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 10 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 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 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > ZINC03814614 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 2.22779 > 8.06206e-05 > 1 $$$$ ZINC03814774 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.1670 -2.6835 1.7786 C 0 0 0 0 0 0 4.7273 -1.7564 0.7432 N 0 0 0 0 0 0 4.4967 -2.0700 -0.5491 C 0 0 0 0 0 0 4.4730 -3.2426 -0.9230 O 0 0 0 0 0 0 4.2083 -0.9568 -1.5666 C 0 0 0 0 0 0 2.9335 -0.2638 -1.2029 C 0 0 0 0 0 0 2.7288 1.0479 -1.1014 N 0 0 0 0 0 0 1.3818 1.2001 -0.7903 C 0 0 0 0 0 0 0.8396 -0.0650 -0.7021 C 0 0 0 0 0 0 1.8065 -0.9920 -0.9884 O 0 0 0 0 0 0 -0.4852 -0.5767 -0.3659 C 0 0 0 0 0 0 -1.2861 0.0589 0.6105 C 0 0 0 0 0 0 -2.5601 -0.4488 0.9353 C 0 0 0 0 0 0 -3.0380 -1.5994 0.2806 C 0 0 0 0 0 0 -2.2439 -2.2576 -0.6766 C 0 0 0 0 0 0 -0.9706 -1.7448 -0.9960 C 0 0 0 0 0 0 -4.6345 -2.2758 0.7256 S 0 0 0 0 0 0 -5.4464 -1.1979 1.3067 O 0 0 0 0 0 0 -5.1393 -3.0551 -0.4130 O 0 0 0 0 0 0 -4.2602 -3.4522 2.0632 C 0 0 0 0 0 0 0.7986 2.5371 -0.6331 C 0 0 0 0 0 0 -0.5282 2.8018 -1.0393 C 0 0 0 0 0 0 -1.0812 4.0881 -0.8793 C 0 0 0 0 0 0 -0.3096 5.1219 -0.3172 C 0 0 0 0 0 0 1.0157 4.8702 0.0823 C 0 0 0 0 0 0 1.5676 3.5833 -0.0770 C 0 0 0 0 0 0 -0.8409 6.3566 -0.1626 F 0 0 0 0 0 0 5.1978 -0.4410 0.9793 O 0 0 0 0 0 0 4.5868 -3.6070 1.7367 H 0 0 0 0 0 0 6.2171 -2.9421 1.6362 H 0 0 0 0 0 0 5.0433 -2.2604 2.7754 H 0 0 0 0 0 0 4.1068 -1.3827 -2.5641 H 0 0 0 0 0 0 5.0280 -0.2395 -1.5970 H 0 0 0 0 0 0 -0.9242 0.9410 1.1195 H 0 0 0 0 0 0 -3.1756 0.0390 1.6779 H 0 0 0 0 0 0 -2.6186 -3.1467 -1.1637 H 0 0 0 0 0 0 -0.3637 -2.2496 -1.7348 H 0 0 0 0 0 0 -3.8028 -2.9135 2.8897 H 0 0 0 0 0 0 -5.1950 -3.9060 2.3853 H 0 0 0 0 0 0 -3.5865 -4.2165 1.6827 H 0 0 0 0 0 0 -1.1265 2.0196 -1.4835 H 0 0 0 0 0 0 -2.0960 4.2873 -1.1906 H 0 0 0 0 0 0 1.6072 5.6670 0.5080 H 0 0 0 0 0 0 2.5877 3.3958 0.2264 H 0 0 0 0 0 0 5.1279 -0.3332 1.9159 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 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 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 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 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 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03814774 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -4.39646 > 6.05144e-05 > 1 $$$$ ZINC03814611 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.5724 3.6091 1.6634 C 0 0 0 0 0 0 2.5466 4.0294 0.7758 O 0 0 0 0 0 0 1.9057 3.0716 0.0177 C 0 0 0 0 0 0 2.1026 1.6779 0.1847 C 0 0 0 0 0 0 1.4073 0.7523 -0.6175 C 0 0 0 0 0 0 0.5200 1.2091 -1.6120 C 0 0 0 0 0 0 0.3141 2.5904 -1.7842 C 0 0 0 0 0 0 0.9982 3.5154 -0.9717 C 0 0 0 0 0 0 0.7146 5.2027 -1.2047 Cl 0 0 0 0 0 0 1.6145 -0.6747 -0.4043 C 0 0 0 0 0 0 2.8128 -1.2390 -0.4900 N 0 0 0 0 0 0 2.6378 -2.6059 -0.2526 C 0 0 0 0 0 0 1.3019 -2.8354 -0.0080 C 0 0 0 0 0 0 0.6798 -1.5926 -0.0883 N 0 0 0 0 0 0 -0.6650 -1.2274 0.1028 C 0 0 0 0 0 0 -1.6512 -1.7633 -0.7500 C 0 0 0 0 0 0 -3.0069 -1.4191 -0.5665 C 0 0 0 0 0 0 -3.3685 -0.5420 0.4754 C 0 0 0 0 0 0 -2.3900 -0.0161 1.3433 C 0 0 0 0 0 0 -1.0355 -0.3644 1.1570 C 0 0 0 0 0 0 -5.0948 -0.1184 0.6996 S 0 0 0 0 0 0 -5.6018 0.5004 -0.5302 O 0 0 0 0 0 0 -5.2445 0.5269 2.0092 O 0 0 0 0 0 0 -5.8390 -1.6389 0.8308 N 0 0 0 0 0 0 3.7830 -3.5917 -0.2754 C 0 0 0 0 0 0 4.7057 -3.2883 0.6388 F 0 0 0 0 0 0 3.3595 -4.8309 -0.0166 F 0 0 0 0 0 0 4.3819 -3.6172 -1.4668 F 0 0 0 0 0 0 4.3611 3.0692 1.1370 H 0 0 0 0 0 0 4.0266 4.4845 2.1275 H 0 0 0 0 0 0 3.1757 2.9819 2.4626 H 0 0 0 0 0 0 2.7842 1.2834 0.9231 H 0 0 0 0 0 0 0.0108 0.5012 -2.2494 H 0 0 0 0 0 0 -0.3634 2.9480 -2.5456 H 0 0 0 0 0 0 0.7933 -3.7611 0.2231 H 0 0 0 0 0 0 -1.3580 -2.4324 -1.5452 H 0 0 0 0 0 0 -3.7729 -1.8161 -1.2174 H 0 0 0 0 0 0 -2.6803 0.6510 2.1425 H 0 0 0 0 0 0 -0.2756 0.0297 1.8153 H 0 0 0 0 0 0 -6.8297 -1.5225 0.6244 H 0 0 0 0 0 0 -5.7173 -1.9821 1.7813 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 10 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 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 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > ZINC03814611 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 12.0425 > 9.38413e-05 > 1 $$$$ ZINC03814609 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.0748 6.2967 0.3416 C 0 0 0 0 0 0 -0.3534 5.2461 -0.5120 O 0 0 0 0 0 0 0.2438 4.0104 -0.3796 C 0 0 0 0 0 0 1.2140 3.7017 0.6078 C 0 0 0 0 0 0 1.7688 2.4087 0.6820 C 0 0 0 0 0 0 1.3634 1.4092 -0.2224 C 0 0 0 0 0 0 0.4126 1.7131 -1.2153 C 0 0 0 0 0 0 -0.1458 3.0017 -1.2886 C 0 0 0 0 0 0 -1.0718 3.2651 -2.2410 F 0 0 0 0 0 0 1.9321 0.0709 -0.1249 C 0 0 0 0 0 0 3.2403 -0.1484 -0.1747 N 0 0 0 0 0 0 3.4267 -1.5309 -0.0811 C 0 0 0 0 0 0 2.1910 -2.1268 0.0409 C 0 0 0 0 0 0 1.2632 -1.0889 0.0325 N 0 0 0 0 0 0 -0.1377 -1.1148 0.1592 C 0 0 0 0 0 0 -0.9050 -1.7943 -0.8086 C 0 0 0 0 0 0 -2.3094 -1.8493 -0.6857 C 0 0 0 0 0 0 -2.9382 -1.2264 0.4108 C 0 0 0 0 0 0 -2.1762 -0.5572 1.3899 C 0 0 0 0 0 0 -0.7719 -0.5058 1.2638 C 0 0 0 0 0 0 -4.7212 -1.3202 0.5636 S 0 0 0 0 0 0 -5.3406 -0.7566 -0.6408 O 0 0 0 0 0 0 -5.0926 -0.8672 1.9094 O 0 0 0 0 0 0 -5.0101 -2.9929 0.5297 N 0 0 0 0 0 0 4.7936 -2.1747 -0.1118 C 0 0 0 0 0 0 5.5577 -1.7449 0.8935 F 0 0 0 0 0 0 4.7054 -3.5024 -0.0043 F 0 0 0 0 0 0 5.4329 -1.9100 -1.2520 F 0 0 0 0 0 0 -0.1327 6.0700 1.3882 H 0 0 0 0 0 0 1.1391 6.5024 0.2191 H 0 0 0 0 0 0 -0.4673 7.2079 0.0890 H 0 0 0 0 0 0 1.5520 4.4388 1.3194 H 0 0 0 0 0 0 2.5143 2.1763 1.4299 H 0 0 0 0 0 0 0.1170 0.9634 -1.9328 H 0 0 0 0 0 0 1.9385 -3.1729 0.1452 H 0 0 0 0 0 0 -0.4088 -2.2667 -1.6433 H 0 0 0 0 0 0 -2.9110 -2.3616 -1.4229 H 0 0 0 0 0 0 -2.6693 -0.0884 2.2296 H 0 0 0 0 0 0 -0.1753 -0.0008 2.0087 H 0 0 0 0 0 0 -4.8361 -3.3744 1.4571 H 0 0 0 0 0 0 -5.9834 -3.1380 0.2666 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 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 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 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > ZINC03814609 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.0603 > 9.56609e-05 > 1 $$$$ ZINC03814687 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.4172 5.8840 -1.3594 C 0 0 0 0 0 0 0.5713 5.2113 -0.5304 N 0 0 0 0 0 0 0.8308 3.8912 -0.4642 C 0 0 0 0 0 0 0.1250 2.9639 -1.2606 C 0 0 0 0 0 0 0.4114 1.5883 -1.1713 C 0 0 0 0 0 0 1.3985 1.1142 -0.2804 C 0 0 0 0 0 0 2.1099 2.0449 0.5042 C 0 0 0 0 0 0 1.8306 3.4218 0.4193 C 0 0 0 0 0 0 2.7228 4.5239 1.4103 Cl 0 0 0 0 0 0 1.7063 -0.3095 -0.1764 C 0 0 0 0 0 0 2.9237 -0.9274 -0.2195 C 0 0 0 0 0 0 2.6233 -2.3155 -0.1077 C 0 0 0 0 0 0 1.3161 -2.5216 0.0115 N 0 0 0 0 0 0 0.7450 -1.2972 -0.0035 N 0 0 0 0 0 0 -0.6595 -1.1904 0.1444 C 0 0 0 0 0 0 -1.5089 -2.0476 -0.5910 C 0 0 0 0 0 0 -2.9083 -1.9492 -0.4529 C 0 0 0 0 0 0 -3.4556 -0.9944 0.4250 C 0 0 0 0 0 0 -2.6184 -0.1472 1.1765 C 0 0 0 0 0 0 -1.2192 -0.2477 1.0370 C 0 0 0 0 0 0 -5.2338 -0.8873 0.6076 S 0 0 0 0 0 0 -5.8323 -0.4996 -0.6754 O 0 0 0 0 0 0 -5.5351 -0.1558 1.8448 O 0 0 0 0 0 0 -5.6859 -2.5004 0.8919 N 0 0 0 0 0 0 3.5883 -3.4844 -0.1151 C 0 0 0 0 0 0 3.3190 -4.3005 -1.1348 F 0 0 0 0 0 0 4.8387 -3.0378 -0.2465 F 0 0 0 0 0 0 3.4986 -4.1668 1.0270 F 0 0 0 0 0 0 -0.2178 5.7120 -2.4180 H 0 0 0 0 0 0 -1.4226 5.5269 -1.1319 H 0 0 0 0 0 0 -0.3925 6.9598 -1.1813 H 0 0 0 0 0 0 1.1328 5.7960 0.0787 H 0 0 0 0 0 0 -0.6398 3.2944 -1.9472 H 0 0 0 0 0 0 -0.1349 0.8930 -1.7926 H 0 0 0 0 0 0 2.8744 1.7020 1.1854 H 0 0 0 0 0 0 3.8928 -0.4663 -0.3359 H 0 0 0 0 0 0 -1.0824 -2.7806 -1.2613 H 0 0 0 0 0 0 -3.5670 -2.5970 -1.0131 H 0 0 0 0 0 0 -3.0536 0.5725 1.8550 H 0 0 0 0 0 0 -0.5782 0.3975 1.6199 H 0 0 0 0 0 0 -6.6928 -2.5727 0.7633 H 0 0 0 0 0 0 -5.4290 -2.7465 1.8451 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > ZINC03814687 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 12.1469 > 0.000130066 > 1 $$$$ ZINC03814708 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.8068 -5.0084 1.4770 C 0 0 0 0 0 0 1.2596 -3.9325 0.5586 C 0 0 0 0 0 0 1.8061 -2.6327 0.5975 C 0 0 0 0 0 0 1.3082 -1.6149 -0.2403 C 0 0 0 0 0 0 0.2646 -1.9237 -1.1373 C 0 0 0 0 0 0 -0.2866 -3.2183 -1.1813 C 0 0 0 0 0 0 0.2047 -4.2379 -0.3296 C 0 0 0 0 0 0 -0.2846 -5.5267 -0.3123 O 0 0 0 0 0 0 -1.3590 -5.8515 -1.1823 C 0 0 0 0 0 0 1.8847 -0.2745 -0.1818 C 0 0 0 0 0 0 3.1977 0.0969 -0.2404 C 0 0 0 0 0 0 3.1690 1.5196 -0.1746 C 0 0 0 0 0 0 1.9258 1.9767 -0.0672 N 0 0 0 0 0 0 1.1305 0.8839 -0.0449 N 0 0 0 0 0 0 -0.2688 1.0518 0.1006 C 0 0 0 0 0 0 -0.9372 2.0469 -0.6479 C 0 0 0 0 0 0 -2.3294 2.2217 -0.5126 C 0 0 0 0 0 0 -3.0508 1.4016 0.3756 C 0 0 0 0 0 0 -2.3928 0.4189 1.1401 C 0 0 0 0 0 0 -1.0004 0.2463 1.0033 C 0 0 0 0 0 0 -4.8164 1.6408 0.5543 S 0 0 0 0 0 0 -5.4783 1.3572 -0.7249 O 0 0 0 0 0 0 -5.2537 0.9989 1.8006 O 0 0 0 0 0 0 -4.9502 3.3147 0.8147 N 0 0 0 0 0 0 4.3401 2.4806 -0.2160 C 0 0 0 0 0 0 4.3856 3.2046 0.9031 F 0 0 0 0 0 0 5.4818 1.7992 -0.3277 F 0 0 0 0 0 0 4.2303 3.3001 -1.2625 F 0 0 0 0 0 0 1.0166 -5.3842 2.1275 H 0 0 0 0 0 0 2.1899 -5.8435 0.8899 H 0 0 0 0 0 0 2.6155 -4.6331 2.1041 H 0 0 0 0 0 0 2.6110 -2.4066 1.2818 H 0 0 0 0 0 0 -0.1210 -1.1602 -1.7974 H 0 0 0 0 0 0 -1.0871 -3.4023 -1.8810 H 0 0 0 0 0 0 -1.0770 -5.7253 -2.2284 H 0 0 0 0 0 0 -1.6335 -6.8966 -1.0395 H 0 0 0 0 0 0 -2.2418 -5.2472 -0.9690 H 0 0 0 0 0 0 4.0586 -0.5467 -0.3381 H 0 0 0 0 0 0 -0.3774 2.6749 -1.3267 H 0 0 0 0 0 0 -2.8507 2.9768 -1.0831 H 0 0 0 0 0 0 -2.9582 -0.1955 1.8259 H 0 0 0 0 0 0 -0.4962 -0.5044 1.5945 H 0 0 0 0 0 0 -5.9249 3.5767 0.6858 H 0 0 0 0 0 0 -4.6470 3.5207 1.7638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 10 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 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > ZINC03814708 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.269 > 0.000155595 > 1 $$$$ ZINC03814591 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.9989 0.8380 -1.4697 C 0 0 0 0 0 0 -5.2363 -0.4077 -0.3831 S 0 0 0 0 0 0 -5.2584 -1.6908 -1.0965 O 0 0 0 0 0 0 -5.8560 -0.2786 0.9417 O 0 0 0 0 0 0 -3.5258 0.1075 -0.2386 C 0 0 0 0 0 0 -3.1463 0.9889 0.7943 C 0 0 0 0 0 0 -1.8011 1.4013 0.9000 C 0 0 0 0 0 0 -0.8437 0.9335 -0.0230 C 0 0 0 0 0 0 -1.2351 0.0733 -1.0717 C 0 0 0 0 0 0 -2.5786 -0.3431 -1.1805 C 0 0 0 0 0 0 0.4890 1.3660 0.0898 N 0 0 0 0 0 0 1.0442 2.6379 -0.0190 C 0 0 0 0 0 0 2.4016 2.4728 0.1482 C 0 0 0 0 0 0 2.6559 1.1152 0.3673 N 0 0 0 0 0 0 1.4837 0.4939 0.3442 C 0 0 0 0 0 0 1.3557 -0.9408 0.5636 C 0 0 0 0 0 0 0.5902 -1.4354 1.6386 C 0 0 0 0 0 0 0.4648 -2.8241 1.8318 C 0 0 0 0 0 0 1.1093 -3.7170 0.9524 C 0 0 0 0 0 0 1.8894 -3.2333 -0.1249 C 0 0 0 0 0 0 2.0062 -1.8362 -0.3073 C 0 0 0 0 0 0 2.5645 -4.1699 -1.0458 N 0 3 0 0 0 0 2.4981 -5.3702 -0.8007 O 0 0 0 0 0 0 3.1446 -3.7055 -2.0218 O 0 5 0 0 0 0 3.4964 3.5141 0.1144 C 0 0 0 0 0 0 4.3805 3.2617 -0.8517 F 0 0 0 0 0 0 2.9979 4.7319 -0.1111 F 0 0 0 0 0 0 4.1584 3.5641 1.2711 F 0 0 0 0 0 0 -5.5003 0.8260 -2.4363 H 0 0 0 0 0 0 -7.0479 0.5757 -1.5958 H 0 0 0 0 0 0 -5.9201 1.8180 -1.0047 H 0 0 0 0 0 0 -3.8845 1.3321 1.5056 H 0 0 0 0 0 0 -1.4925 2.0698 1.6900 H 0 0 0 0 0 0 -0.4984 -0.2666 -1.7845 H 0 0 0 0 0 0 -2.8847 -1.0129 -1.9718 H 0 0 0 0 0 0 0.4795 3.5389 -0.2142 H 0 0 0 0 0 0 0.1165 -0.7471 2.3238 H 0 0 0 0 0 0 -0.1160 -3.2064 2.6594 H 0 0 0 0 0 0 1.0104 -4.7818 1.1109 H 0 0 0 0 0 0 2.6038 -1.4386 -1.1160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 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 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 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 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03814591 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 11.4773 > 7.61829e-05 > 1 $$$$ ZINC03814583 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.3005 6.2748 0.6124 C 0 0 0 0 0 0 -0.7528 5.1336 -0.1802 N 0 0 0 0 0 0 -1.9453 5.3955 -0.9827 C 0 0 0 0 0 0 -0.1067 3.9387 -0.1838 C 0 0 0 0 0 0 0.8355 3.6185 0.8236 C 0 0 0 0 0 0 1.4965 2.3746 0.8265 C 0 0 0 0 0 0 1.2249 1.4261 -0.1756 C 0 0 0 0 0 0 0.3050 1.7377 -1.1953 C 0 0 0 0 0 0 -0.3573 2.9808 -1.1962 C 0 0 0 0 0 0 1.8839 0.1255 -0.1401 C 0 0 0 0 0 0 3.2037 -0.0117 -0.1838 N 0 0 0 0 0 0 3.4717 -1.3837 -0.1546 C 0 0 0 0 0 0 2.2734 -2.0587 -0.0779 C 0 0 0 0 0 0 1.2854 -1.0785 -0.0483 N 0 0 0 0 0 0 -0.1132 -1.1846 0.0539 C 0 0 0 0 0 0 -0.8259 -1.8691 -0.9516 C 0 0 0 0 0 0 -2.2276 -2.0022 -0.8606 C 0 0 0 0 0 0 -2.9103 -1.4468 0.2409 C 0 0 0 0 0 0 -2.2014 -0.7832 1.2627 C 0 0 0 0 0 0 -0.7996 -0.6549 1.1684 C 0 0 0 0 0 0 -4.6885 -1.6321 0.3683 S 0 0 0 0 0 0 -5.2169 -1.8345 -0.9867 O 0 0 0 0 0 0 -5.1953 -0.5435 1.2132 O 0 0 0 0 0 0 -4.9194 -3.1885 1.2840 C 0 0 0 0 0 0 4.8750 -1.9429 -0.1994 C 0 0 0 0 0 0 5.5082 -1.5862 -1.3178 F 0 0 0 0 0 0 5.6030 -1.5190 0.8348 F 0 0 0 0 0 0 4.8650 -3.2773 -0.1572 F 0 0 0 0 0 0 0.7839 6.3807 0.5562 H 0 0 0 0 0 0 -0.7297 7.2137 0.2603 H 0 0 0 0 0 0 -0.5807 6.1483 1.6589 H 0 0 0 0 0 0 -2.6322 4.5489 -0.9471 H 0 0 0 0 0 0 -2.4958 6.2662 -0.6240 H 0 0 0 0 0 0 -1.6726 5.5754 -2.0234 H 0 0 0 0 0 0 1.0620 4.3154 1.6156 H 0 0 0 0 0 0 2.2149 2.1409 1.5990 H 0 0 0 0 0 0 0.1170 1.0263 -1.9853 H 0 0 0 0 0 0 -1.0478 3.1904 -1.9985 H 0 0 0 0 0 0 2.0838 -3.1218 -0.0285 H 0 0 0 0 0 0 -0.2893 -2.2815 -1.7930 H 0 0 0 0 0 0 -2.7829 -2.5145 -1.6336 H 0 0 0 0 0 0 -2.7362 -0.3662 2.1045 H 0 0 0 0 0 0 -0.2451 -0.1436 1.9413 H 0 0 0 0 0 0 -4.4755 -4.0063 0.7209 H 0 0 0 0 0 0 -4.4600 -3.0991 2.2658 H 0 0 0 0 0 0 -5.9892 -3.3571 1.3939 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 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 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 25 27 1 0 0 0 25 28 1 0 0 0 M END > ZINC03814583 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 7.3279 > 0.000137315 > 1 $$$$ ZINC03814707 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.5799 6.5125 0.4413 C 0 0 0 0 0 0 -1.0198 5.2966 -0.2397 N 0 0 0 0 0 0 -2.2860 5.4356 -0.9557 C 0 0 0 0 0 0 -0.3119 4.1378 -0.2105 C 0 0 0 0 0 0 0.7307 3.9449 0.7265 C 0 0 0 0 0 0 1.4606 2.7409 0.7594 C 0 0 0 0 0 0 1.1649 1.6959 -0.1377 C 0 0 0 0 0 0 0.1367 1.8867 -1.0835 C 0 0 0 0 0 0 -0.5952 3.0892 -1.1171 C 0 0 0 0 0 0 1.9293 0.4529 -0.0904 C 0 0 0 0 0 0 3.2843 0.2813 -0.0989 C 0 0 0 0 0 0 3.4646 -1.1315 -0.0776 C 0 0 0 0 0 0 2.2997 -1.7694 -0.0430 N 0 0 0 0 0 0 1.3496 -0.8079 -0.0233 N 0 0 0 0 0 0 -0.0142 -1.1869 0.0533 C 0 0 0 0 0 0 -0.4890 -2.2614 -0.7331 C 0 0 0 0 0 0 -1.8423 -2.6510 -0.6637 C 0 0 0 0 0 0 -2.7181 -1.9682 0.2020 C 0 0 0 0 0 0 -2.2554 -0.9016 0.9954 C 0 0 0 0 0 0 -0.9015 -0.5156 0.9260 C 0 0 0 0 0 0 -4.4454 -2.4328 0.2881 S 0 0 0 0 0 0 -4.7345 -3.3790 -0.7970 O 0 0 0 0 0 0 -4.8069 -2.7276 1.6800 O 0 0 0 0 0 0 -5.2417 -0.9904 -0.1261 N 0 0 0 0 0 0 4.7661 -1.9079 -0.0935 C 0 0 0 0 0 0 4.8230 -2.6945 -1.1690 F 0 0 0 0 0 0 5.7972 -1.0619 -0.1309 F 0 0 0 0 0 0 4.8725 -2.6585 1.0036 F 0 0 0 0 0 0 0.4881 6.6769 0.2914 H 0 0 0 0 0 0 -1.0926 7.3999 0.0679 H 0 0 0 0 0 0 -0.7707 6.4403 1.5128 H 0 0 0 0 0 0 -2.9227 4.5652 -0.7915 H 0 0 0 0 0 0 -2.8504 6.3082 -0.6243 H 0 0 0 0 0 0 -2.1094 5.5368 -2.0273 H 0 0 0 0 0 0 0.9819 4.7112 1.4435 H 0 0 0 0 0 0 2.2485 2.6164 1.4877 H 0 0 0 0 0 0 -0.0951 1.1045 -1.7915 H 0 0 0 0 0 0 -1.3694 3.1925 -1.8615 H 0 0 0 0 0 0 4.0438 1.0472 -0.1370 H 0 0 0 0 0 0 0.1903 -2.7878 -1.3888 H 0 0 0 0 0 0 -2.2087 -3.4712 -1.2641 H 0 0 0 0 0 0 -2.9441 -0.3944 1.6558 H 0 0 0 0 0 0 -0.5471 0.2934 1.5479 H 0 0 0 0 0 0 -5.1727 -0.8623 -1.1328 H 0 0 0 0 0 0 -6.2152 -1.0788 0.1570 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 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > ZINC03814707 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 10.7164 > 9.15261e-05 > 1 $$$$ ZINC03814703 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.7545 6.3734 -0.4709 C 0 0 0 0 0 0 -2.9453 5.1137 -0.7839 C 0 0 0 0 0 0 -1.8590 5.0428 0.1281 O 0 0 0 0 0 0 -0.9914 3.9774 0.0317 C 0 0 0 0 0 0 0.0740 3.9390 0.9518 C 0 0 0 0 0 0 1.0088 2.8862 0.9299 C 0 0 0 0 0 0 0.8916 1.8435 -0.0113 C 0 0 0 0 0 0 -0.1675 1.8853 -0.9430 C 0 0 0 0 0 0 -1.1041 2.9373 -0.9232 C 0 0 0 0 0 0 1.8675 0.7576 -0.0235 C 0 0 0 0 0 0 3.2309 0.8337 -0.0489 C 0 0 0 0 0 0 3.6628 -0.5230 -0.0910 C 0 0 0 0 0 0 2.6323 -1.3614 -0.0769 N 0 0 0 0 0 0 1.5251 -0.5889 -0.0079 N 0 0 0 0 0 0 0.2532 -1.2109 0.0621 C 0 0 0 0 0 0 -0.0311 -2.3215 -0.7652 C 0 0 0 0 0 0 -1.2903 -2.9526 -0.7021 C 0 0 0 0 0 0 -2.2624 -2.4747 0.1977 C 0 0 0 0 0 0 -1.9884 -1.3745 1.0317 C 0 0 0 0 0 0 -0.7278 -0.7470 0.9686 C 0 0 0 0 0 0 -3.8753 -3.2483 0.2793 S 0 0 0 0 0 0 -3.9856 -4.2275 -0.8096 O 0 0 0 0 0 0 -4.1790 -3.6087 1.6695 O 0 0 0 0 0 0 -4.9209 -1.9742 -0.1321 N 0 0 0 0 0 0 5.0825 -1.0505 -0.1499 C 0 0 0 0 0 0 5.2641 -1.7676 -1.2596 F 0 0 0 0 0 0 5.9439 -0.0316 -0.1568 F 0 0 0 0 0 0 5.3380 -1.8155 0.9120 F 0 0 0 0 0 0 -4.1397 6.3458 0.5486 H 0 0 0 0 0 0 -3.1386 7.2672 -0.5719 H 0 0 0 0 0 0 -4.6029 6.4718 -1.1480 H 0 0 0 0 0 0 -2.5786 5.1592 -1.8106 H 0 0 0 0 0 0 -3.5836 4.2342 -0.6857 H 0 0 0 0 0 0 0.1728 4.7286 1.6825 H 0 0 0 0 0 0 1.8175 2.8763 1.6463 H 0 0 0 0 0 0 -0.2643 1.1017 -1.6805 H 0 0 0 0 0 0 -1.8986 2.9233 -1.6532 H 0 0 0 0 0 0 3.8396 1.7251 -0.0582 H 0 0 0 0 0 0 0.7227 -2.6898 -1.4468 H 0 0 0 0 0 0 -1.5106 -3.8016 -1.3331 H 0 0 0 0 0 0 -2.7475 -1.0279 1.7183 H 0 0 0 0 0 0 -0.5160 0.0871 1.6217 H 0 0 0 0 0 0 -4.8788 -1.8362 -1.1389 H 0 0 0 0 0 0 -5.8614 -2.2382 0.1532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > ZINC03814703 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 11.1671 > 7.395e-05 > 1 $$$$ ZINC03814571 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.6080 -3.9069 1.1285 C 0 0 0 0 0 0 3.4218 -3.2628 -0.2506 C 0 0 0 0 0 0 2.5404 -2.1098 -0.1841 N 0 0 0 0 0 0 2.8500 -0.7587 -0.1569 C 0 0 0 0 0 0 1.6419 -0.1131 -0.1022 C 0 0 0 0 0 0 0.6454 -1.1345 -0.0749 C 0 0 0 0 0 0 1.2088 -2.3325 -0.1202 N 0 0 0 0 0 0 -0.8207 -1.0360 -0.0182 C 0 0 0 0 0 0 -1.5038 0.0123 -0.6774 C 0 0 0 0 0 0 -2.9086 0.1062 -0.6090 C 0 0 0 0 0 0 -3.6361 -0.8513 0.1214 C 0 0 0 0 0 0 -2.9736 -1.9068 0.7753 C 0 0 0 0 0 0 -1.5684 -1.9955 0.7042 C 0 0 0 0 0 0 -5.4214 -0.7313 0.1842 S 0 0 0 0 0 0 -5.8048 0.5745 0.7345 O 0 0 0 0 0 0 -5.9610 -1.9820 0.7333 O 0 0 0 0 0 0 -5.8552 -0.7144 -1.4585 N 0 0 0 0 0 0 1.4110 1.3393 -0.0573 C 0 0 0 0 0 0 1.8460 2.1718 -1.1122 C 0 0 0 0 0 0 1.6154 3.5609 -1.0722 C 0 0 0 0 0 0 0.9438 4.1320 0.0236 C 0 0 0 0 0 0 0.5030 3.3127 1.0781 C 0 0 0 0 0 0 0.7363 1.9242 1.0367 C 0 0 0 0 0 0 0.7207 5.4659 0.0615 F 0 0 0 0 0 0 4.2668 -0.2549 -0.1849 C 0 0 0 0 0 0 4.8302 -0.4714 -1.3735 F 0 0 0 0 0 0 4.3503 1.0525 0.0559 F 0 0 0 0 0 0 5.0219 -0.8588 0.7330 F 0 0 0 0 0 0 2.6524 -4.2401 1.5355 H 0 0 0 0 0 0 4.2636 -4.7754 1.0674 H 0 0 0 0 0 0 4.0466 -3.2056 1.8385 H 0 0 0 0 0 0 2.9932 -3.9866 -0.9458 H 0 0 0 0 0 0 4.3836 -2.9671 -0.6691 H 0 0 0 0 0 0 -0.9533 0.7485 -1.2445 H 0 0 0 0 0 0 -3.4370 0.9051 -1.1092 H 0 0 0 0 0 0 -3.5435 -2.6401 1.3277 H 0 0 0 0 0 0 -1.0578 -2.8049 1.2072 H 0 0 0 0 0 0 -5.7534 -1.6566 -1.8286 H 0 0 0 0 0 0 -6.8230 -0.4073 -1.5240 H 0 0 0 0 0 0 2.3589 1.7468 -1.9629 H 0 0 0 0 0 0 1.9513 4.1928 -1.8809 H 0 0 0 0 0 0 -0.0150 3.7531 1.9173 H 0 0 0 0 0 0 0.3898 1.3054 1.8523 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 7 1 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 18 1 0 0 0 6 7 2 0 0 0 6 8 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 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 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 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > ZINC03814571 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -1.68076 > 0.000109852 > 1 $$$$ ZINC03814549 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.4237 2.5782 -0.1844 C 0 0 0 0 0 0 2.7110 1.2651 -0.0721 C 0 0 0 0 0 0 3.2191 -0.0060 0.0092 C 0 0 0 0 0 0 2.1045 -0.8904 0.0699 C 0 0 0 0 0 0 0.9568 -0.1531 0.0435 C 0 0 0 0 0 0 1.3217 1.1848 -0.0517 N 0 0 0 0 0 0 0.4389 2.2854 -0.1367 C 0 0 0 0 0 0 -0.3623 2.4593 -1.2845 C 0 0 0 0 0 0 -1.2471 3.5528 -1.3655 C 0 0 0 0 0 0 -1.3297 4.4724 -0.3025 C 0 0 0 0 0 0 -0.5301 4.2999 0.8437 C 0 0 0 0 0 0 0.3546 3.2065 0.9283 C 0 0 0 0 0 0 -2.1773 5.5236 -0.3819 F 0 0 0 0 0 0 -0.4368 -0.5873 0.0776 C 0 0 0 0 0 0 -0.8908 -1.5479 -0.8526 C 0 0 0 0 0 0 -2.2319 -1.9810 -0.8391 C 0 0 0 0 0 0 -3.1248 -1.4482 0.1095 C 0 0 0 0 0 0 -2.6828 -0.5058 1.0568 C 0 0 0 0 0 0 -1.3403 -0.0780 1.0382 C 0 0 0 0 0 0 -4.8160 -2.0322 0.1615 S 0 0 0 0 0 0 -5.1703 -2.5404 -1.1708 O 0 0 0 0 0 0 -5.6410 -1.0022 0.8075 O 0 0 0 0 0 0 -4.7561 -3.4614 1.2871 C 0 0 0 0 0 0 4.6779 -0.3965 0.0183 C 0 0 0 0 0 0 4.8602 -1.7908 0.1970 O 0 0 0 0 0 0 6.1030 -2.2783 0.2366 C 0 0 0 0 0 0 7.1378 -1.6219 0.1315 O 0 0 0 0 0 0 6.1331 -3.7855 0.4322 C 0 0 0 0 0 0 3.3561 3.1387 0.7480 H 0 0 0 0 0 0 4.4805 2.4372 -0.4106 H 0 0 0 0 0 0 2.9985 3.1903 -0.9804 H 0 0 0 0 0 0 2.1433 -1.9681 0.1346 H 0 0 0 0 0 0 -0.3008 1.7507 -2.0976 H 0 0 0 0 0 0 -1.8654 3.6888 -2.2404 H 0 0 0 0 0 0 -0.6004 5.0083 1.6557 H 0 0 0 0 0 0 0.9650 3.0703 1.8089 H 0 0 0 0 0 0 -0.2063 -1.9490 -1.5866 H 0 0 0 0 0 0 -2.5832 -2.7110 -1.5544 H 0 0 0 0 0 0 -3.3770 -0.1132 1.7861 H 0 0 0 0 0 0 -1.0021 0.6464 1.7650 H 0 0 0 0 0 0 -4.0804 -4.2073 0.8749 H 0 0 0 0 0 0 -4.4105 -3.1279 2.2628 H 0 0 0 0 0 0 -5.7606 -3.8712 1.3670 H 0 0 0 0 0 0 5.1308 -0.0840 -0.9238 H 0 0 0 0 0 0 5.1815 0.1463 0.8196 H 0 0 0 0 0 0 5.6380 -4.0542 1.3649 H 0 0 0 0 0 0 5.6222 -4.2823 -0.3920 H 0 0 0 0 0 0 7.1625 -4.1414 0.4691 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 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 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03814549 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -23.6488 > 0.000124203 > 1 $$$$ ZINC03814686 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.3594 5.5962 -1.6819 C 0 0 0 0 0 0 -0.6567 5.1708 -0.4735 N 0 0 0 0 0 0 -0.6943 6.1555 0.6049 C 0 0 0 0 0 0 -0.0443 3.9601 -0.3600 C 0 0 0 0 0 0 -0.4468 2.8909 -1.1960 C 0 0 0 0 0 0 0.1576 1.6234 -1.1000 C 0 0 0 0 0 0 1.1787 1.3840 -0.1585 C 0 0 0 0 0 0 1.5969 2.4453 0.6667 C 0 0 0 0 0 0 0.9994 3.7164 0.5760 C 0 0 0 0 0 0 1.4640 4.6926 1.3942 F 0 0 0 0 0 0 1.8176 0.0757 -0.0441 C 0 0 0 0 0 0 3.1493 -0.2269 -0.0163 C 0 0 0 0 0 0 3.1905 -1.6484 0.0683 C 0 0 0 0 0 0 1.9683 -2.1684 0.1057 N 0 0 0 0 0 0 1.1178 -1.1193 0.0635 N 0 0 0 0 0 0 -0.2765 -1.3602 0.1260 C 0 0 0 0 0 0 -0.8475 -2.3813 -0.6666 C 0 0 0 0 0 0 -2.2342 -2.6287 -0.6138 C 0 0 0 0 0 0 -3.0473 -1.8552 0.2362 C 0 0 0 0 0 0 -2.4866 -0.8471 1.0440 C 0 0 0 0 0 0 -1.0994 -0.6018 0.9898 C 0 0 0 0 0 0 -4.8055 -2.1870 0.3099 S 0 0 0 0 0 0 -5.4050 -1.9284 -1.0048 O 0 0 0 0 0 0 -5.3471 -1.5776 1.5313 O 0 0 0 0 0 0 -4.8666 -3.8674 0.5546 N 0 0 0 0 0 0 4.4100 -2.5474 0.1130 C 0 0 0 0 0 0 4.4074 -3.3829 -0.9264 F 0 0 0 0 0 0 5.5193 -1.8079 0.0615 F 0 0 0 0 0 0 4.4231 -3.2550 1.2432 F 0 0 0 0 0 0 -2.3736 5.1949 -1.6970 H 0 0 0 0 0 0 -1.4263 6.6833 -1.7461 H 0 0 0 0 0 0 -0.8395 5.2559 -2.5786 H 0 0 0 0 0 0 -0.7949 5.6697 1.5765 H 0 0 0 0 0 0 0.2199 6.7507 0.6120 H 0 0 0 0 0 0 -1.5392 6.8375 0.5006 H 0 0 0 0 0 0 -1.2384 3.0220 -1.9177 H 0 0 0 0 0 0 -0.1723 0.8287 -1.7539 H 0 0 0 0 0 0 2.3867 2.2899 1.3861 H 0 0 0 0 0 0 3.9818 0.4582 -0.0702 H 0 0 0 0 0 0 -0.2173 -2.9737 -1.3150 H 0 0 0 0 0 0 -2.6819 -3.4044 -1.2182 H 0 0 0 0 0 0 -3.1223 -0.2700 1.7002 H 0 0 0 0 0 0 -0.6694 0.1664 1.6160 H 0 0 0 0 0 0 -5.8165 -4.1791 0.3643 H 0 0 0 0 0 0 -4.6127 -4.0644 1.5199 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 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 M END > ZINC03814686 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 20.4622 > 5.83466e-05 > 1 $$$$ ZINC03814710 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.6494 -5.7594 -1.3060 C 0 0 0 0 0 0 0.3836 -5.2814 -0.4577 O 0 0 0 0 0 0 0.6877 -3.9363 -0.4831 C 0 0 0 0 0 0 0.0459 -3.0040 -1.3346 C 0 0 0 0 0 0 0.4052 -1.6448 -1.3045 C 0 0 0 0 0 0 1.4024 -1.1867 -0.4208 C 0 0 0 0 0 0 2.0508 -2.1164 0.4166 C 0 0 0 0 0 0 1.7005 -3.4895 0.3965 C 0 0 0 0 0 0 2.2953 -4.4402 1.2004 O 0 0 0 0 0 0 3.3220 -4.0318 2.0915 C 0 0 0 0 0 0 1.7823 0.2225 -0.3742 C 0 0 0 0 0 0 3.0289 0.7761 -0.4466 C 0 0 0 0 0 0 2.7991 2.1807 -0.3865 C 0 0 0 0 0 0 1.5047 2.4568 -0.2688 N 0 0 0 0 0 0 0.8724 1.2628 -0.2356 N 0 0 0 0 0 0 -0.5355 1.2320 -0.0799 C 0 0 0 0 0 0 -1.3431 2.1184 -0.8283 C 0 0 0 0 0 0 -2.7454 2.0957 -0.6851 C 0 0 0 0 0 0 -3.3372 1.1860 0.2122 C 0 0 0 0 0 0 -2.5419 0.3109 0.9759 C 0 0 0 0 0 0 -1.1400 0.3362 0.8317 C 0 0 0 0 0 0 -5.1156 1.1500 0.4163 S 0 0 0 0 0 0 -5.6919 2.3253 -0.2490 O 0 0 0 0 0 0 -5.6096 -0.2048 0.1413 O 0 0 0 0 0 0 -5.3078 1.4111 2.0840 N 0 0 0 0 0 0 3.8214 3.2982 -0.4429 C 0 0 0 0 0 0 3.7733 4.0270 0.6728 F 0 0 0 0 0 0 5.0470 2.7845 -0.5622 F 0 0 0 0 0 0 3.5874 4.0878 -1.4918 F 0 0 0 0 0 0 -1.6043 -5.2830 -1.0799 H 0 0 0 0 0 0 -0.4057 -5.6040 -2.3577 H 0 0 0 0 0 0 -0.7723 -6.8314 -1.1520 H 0 0 0 0 0 0 -0.7274 -3.3066 -2.0233 H 0 0 0 0 0 0 -0.0931 -0.9486 -1.9640 H 0 0 0 0 0 0 2.8167 -1.7457 1.0796 H 0 0 0 0 0 0 4.1706 -3.6060 1.5545 H 0 0 0 0 0 0 2.9533 -3.3092 2.8207 H 0 0 0 0 0 0 3.6838 -4.8996 2.6428 H 0 0 0 0 0 0 3.9722 0.2618 -0.5504 H 0 0 0 0 0 0 -0.8819 2.8158 -1.5135 H 0 0 0 0 0 0 -3.3667 2.7692 -1.2576 H 0 0 0 0 0 0 -3.0169 -0.3724 1.6652 H 0 0 0 0 0 0 -0.5319 -0.3323 1.4237 H 0 0 0 0 0 0 -5.1273 2.3929 2.2806 H 0 0 0 0 0 0 -6.2643 1.1681 2.3320 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 M END > ZINC03814710 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 16.9006 > 7.47606e-05 > 1 $$$$ ZINC03814523 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 3.6872 3.2826 0.6184 C 0 0 0 0 0 0 2.8258 2.5684 -0.4308 C 0 0 0 0 0 0 1.8557 3.5383 -1.1130 C 0 0 0 0 0 0 2.0308 1.5867 0.2295 O 0 0 0 0 0 0 2.3436 0.2565 0.0446 C 0 0 0 0 0 0 1.4545 -0.7412 0.0880 C 0 0 0 0 0 0 2.1852 -2.0505 -0.1425 C 0 0 0 0 0 0 3.5401 -1.6384 -0.2715 O 0 0 0 0 0 0 3.6950 -0.3113 -0.1077 C 0 0 0 0 0 0 4.7718 0.2812 -0.1058 O 0 0 0 0 0 0 1.7358 -2.7460 -1.4374 C 0 0 0 0 0 0 2.1276 -2.9958 1.0701 C 0 0 0 0 0 0 -0.0092 -0.5462 0.0704 C 0 0 0 0 0 0 -0.8414 -1.2757 0.9488 C 0 0 0 0 0 0 -2.2367 -1.0755 0.9316 C 0 0 0 0 0 0 -2.7964 -0.1346 0.0463 C 0 0 0 0 0 0 -1.9763 0.5967 -0.8336 C 0 0 0 0 0 0 -0.5819 0.3949 -0.8155 C 0 0 0 0 0 0 -4.5724 0.0854 -0.0084 S 0 0 0 0 0 0 -5.1305 -0.3393 1.2827 O 0 0 0 0 0 0 -4.8562 1.4266 -0.5368 O 0 0 0 0 0 0 -5.1291 -1.1157 -1.2577 C 0 0 0 0 0 0 3.0686 3.7482 1.3857 H 0 0 0 0 0 0 4.3610 2.5867 1.1178 H 0 0 0 0 0 0 4.2991 4.0603 0.1614 H 0 0 0 0 0 0 3.4592 2.1481 -1.2129 H 0 0 0 0 0 0 1.2543 3.0263 -1.8636 H 0 0 0 0 0 0 1.1738 3.9876 -0.3904 H 0 0 0 0 0 0 2.3926 4.3441 -1.6140 H 0 0 0 0 0 0 2.3431 -3.6288 -1.6396 H 0 0 0 0 0 0 0.6952 -3.0653 -1.3755 H 0 0 0 0 0 0 1.8278 -2.0801 -2.2961 H 0 0 0 0 0 0 2.3757 -2.4747 1.9956 H 0 0 0 0 0 0 1.1432 -3.4460 1.1873 H 0 0 0 0 0 0 2.8389 -3.8146 0.9560 H 0 0 0 0 0 0 -0.4234 -1.9736 1.6572 H 0 0 0 0 0 0 -2.8807 -1.6246 1.6039 H 0 0 0 0 0 0 -2.4208 1.3156 -1.5071 H 0 0 0 0 0 0 0.0457 0.9660 -1.4841 H 0 0 0 0 0 0 -4.8543 -2.1165 -0.9331 H 0 0 0 0 0 0 -6.2107 -1.0356 -1.3438 H 0 0 0 0 0 0 -4.6612 -0.8773 -2.2100 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 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 33 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 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC03814523 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -8.4577 > 0.000109952 > 1 $$$$ ZINC03814783 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.8901 -2.8800 0.4202 C 0 0 0 0 0 0 -0.8154 -1.3803 0.2144 C 0 0 0 0 0 0 -1.8141 -0.4116 0.5896 C 0 0 0 0 0 0 -1.4335 0.8864 0.1786 C 0 0 0 0 0 0 -2.2270 2.0233 0.3513 C 0 0 0 0 0 0 -1.9186 3.3776 -0.0096 C 0 0 0 0 0 0 -0.7318 3.8987 -0.6261 C 0 0 0 0 0 0 0.4455 3.1958 -1.0521 C 0 0 0 0 0 0 0.7345 1.7922 -0.9693 C 0 0 0 0 0 0 -0.0767 0.7812 -0.4329 C 0 0 0 0 0 0 0.2419 -0.5902 -0.3593 C 0 0 0 0 0 0 1.5170 -1.1879 -0.8207 C 0 0 0 0 0 0 1.5528 -1.9969 -1.7481 O 0 0 0 0 0 0 2.7613 -0.7617 -0.1094 C 0 0 0 0 0 0 4.0193 -0.9959 -0.7106 C 0 0 0 0 0 0 5.2083 -0.6031 -0.0645 C 0 0 0 0 0 0 5.1513 0.0250 1.1940 C 0 0 0 0 0 0 3.9054 0.2557 1.8072 C 0 0 0 0 0 0 2.7169 -0.1379 1.1610 C 0 0 0 0 0 0 -3.1104 -0.7748 1.3120 C 0 0 0 0 0 0 -4.2484 -0.8941 0.2984 C 0 0 0 0 0 0 -4.9327 0.1336 0.0970 O 0 0 0 0 0 0 -4.4227 -2.0124 -0.2326 O 0 5 0 0 0 0 -0.2259 -3.4139 -0.2577 H 0 0 0 0 0 0 -0.6307 -3.1353 1.4465 H 0 0 0 0 0 0 -1.9068 -3.2256 0.2256 H 0 0 0 0 0 0 -3.2093 1.8574 0.7785 H 0 0 0 0 0 0 -2.6994 4.0970 0.2051 H 0 0 0 0 0 0 -0.7322 4.9673 -0.8051 H 0 0 0 0 0 0 1.2163 3.8056 -1.5068 H 0 0 0 0 0 0 1.6922 1.4939 -1.3729 H 0 0 0 0 0 0 4.0715 -1.4800 -1.6762 H 0 0 0 0 0 0 6.1629 -0.7866 -0.5355 H 0 0 0 0 0 0 6.0620 0.3255 1.6910 H 0 0 0 0 0 0 3.8570 0.7320 2.7757 H 0 0 0 0 0 0 1.7697 0.0392 1.6520 H 0 0 0 0 0 0 -3.0056 -1.7214 1.8400 H 0 0 0 0 0 0 -3.3613 -0.0249 2.0607 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 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 10 1 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 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 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 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 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 1 23 -1 M END > ZINC03814783 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 22.9081 > 8.45439e-05 > 1 $$$$ ZINC03814661 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.3493 -2.6448 0.0608 C 0 0 0 0 0 0 3.2955 -3.5628 0.1975 C 0 0 0 0 0 0 1.9678 -3.1001 0.2255 C 0 0 0 0 0 0 1.6701 -1.7230 0.1188 C 0 0 0 0 0 0 2.7376 -0.7935 -0.0312 C 0 0 0 0 0 0 4.0669 -1.2718 -0.0521 C 0 0 0 0 0 0 2.5143 0.6577 -0.1772 C 0 0 0 0 0 0 1.7348 1.1716 -1.2380 C 0 0 0 0 0 0 1.5229 2.5579 -1.3715 C 0 0 0 0 0 0 2.0957 3.4489 -0.4465 C 0 0 0 0 0 0 2.8798 2.9519 0.6100 C 0 0 0 0 0 0 3.0882 1.5646 0.7413 C 0 0 0 0 0 0 1.8948 4.7810 -0.5729 F 0 0 0 0 0 0 0.2562 -1.3062 0.1779 C 0 0 0 0 0 0 -0.6732 -1.8023 -0.7645 C 0 0 0 0 0 0 -2.0250 -1.4062 -0.7198 C 0 0 0 0 0 0 -2.4539 -0.5073 0.2735 C 0 0 0 0 0 0 -1.5465 -0.0116 1.2277 C 0 0 0 0 0 0 -0.1968 -0.4140 1.1772 C 0 0 0 0 0 0 -4.1765 -0.0227 0.3295 S 0 0 0 0 0 0 -4.5592 0.5758 -0.9552 O 0 0 0 0 0 0 -4.4335 0.6636 1.6021 O 0 0 0 0 0 0 -4.9834 -1.5146 0.4310 N 0 0 0 0 0 0 5.3725 -2.9917 0.0383 H 0 0 0 0 0 0 3.5039 -4.6195 0.2842 H 0 0 0 0 0 0 1.1644 -3.8131 0.3415 H 0 0 0 0 0 0 4.8837 -0.5739 -0.1685 H 0 0 0 0 0 0 1.2907 0.4951 -1.9537 H 0 0 0 0 0 0 0.9212 2.9411 -2.1822 H 0 0 0 0 0 0 3.3190 3.6385 1.3183 H 0 0 0 0 0 0 3.6889 1.1928 1.5586 H 0 0 0 0 0 0 -0.3442 -2.4858 -1.5342 H 0 0 0 0 0 0 -2.7378 -1.7785 -1.4415 H 0 0 0 0 0 0 -1.8874 0.6756 1.9886 H 0 0 0 0 0 0 0.5008 -0.0287 1.9071 H 0 0 0 0 0 0 -5.9648 -1.3546 0.2152 H 0 0 0 0 0 0 -4.8799 -1.8730 1.3774 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 26 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03814661 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -3.32556 > 8.53925e-05 > 1 $$$$ ZINC03814662 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.2654 -3.8903 -0.1612 C 0 0 0 0 0 0 4.3251 -2.9688 -0.1589 C 0 0 0 0 0 0 4.0515 -1.5923 -0.0679 C 0 0 0 0 0 0 2.7248 -1.1146 0.0215 C 0 0 0 0 0 0 1.6518 -2.0494 0.0315 C 0 0 0 0 0 0 1.9404 -3.4288 -0.0667 C 0 0 0 0 0 0 0.2413 -1.6356 0.1515 C 0 0 0 0 0 0 -0.6852 -1.9560 -0.8668 C 0 0 0 0 0 0 -2.0343 -1.5618 -0.7622 C 0 0 0 0 0 0 -2.4632 -0.8422 0.3677 C 0 0 0 0 0 0 -1.5579 -0.5222 1.3963 C 0 0 0 0 0 0 -0.2107 -0.9211 1.2849 C 0 0 0 0 0 0 -4.1842 -0.3663 0.5007 S 0 0 0 0 0 0 -4.5661 0.4292 -0.6723 O 0 0 0 0 0 0 -4.4378 0.1098 1.8666 O 0 0 0 0 0 0 -4.9958 -1.8528 0.3654 N 0 0 0 0 0 0 2.5071 0.3428 0.0893 C 0 0 0 0 0 0 3.0816 1.1048 1.1303 C 0 0 0 0 0 0 2.8751 2.4966 1.2013 C 0 0 0 0 0 0 2.0927 3.1451 0.2282 C 0 0 0 0 0 0 1.5183 2.3975 -0.8194 C 0 0 0 0 0 0 1.7303 1.0071 -0.8861 C 0 0 0 0 0 0 0.5559 3.1719 -2.0251 Cl 0 0 0 0 0 0 1.9006 4.4833 0.3068 F 0 0 0 0 0 0 3.4673 -4.9496 -0.2320 H 0 0 0 0 0 0 5.3460 -3.3154 -0.2313 H 0 0 0 0 0 0 4.8734 -0.8910 -0.0790 H 0 0 0 0 0 0 1.1321 -4.1459 -0.0590 H 0 0 0 0 0 0 -0.3568 -2.5022 -1.7396 H 0 0 0 0 0 0 -2.7456 -1.8004 -1.5399 H 0 0 0 0 0 0 -1.8995 0.0271 2.2617 H 0 0 0 0 0 0 0.4844 -0.6735 2.0744 H 0 0 0 0 0 0 -5.9748 -1.6575 0.1680 H 0 0 0 0 0 0 -4.9016 -2.3530 1.2461 H 0 0 0 0 0 0 3.6809 0.6167 1.8858 H 0 0 0 0 0 0 3.3143 3.0725 2.0021 H 0 0 0 0 0 0 1.2855 0.4444 -1.6936 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 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 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 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 M END > ZINC03814662 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 0.286933 > 7.59874e-05 > 1 $$$$ ZINC00579472 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.8727 5.5516 0.4640 C 0 0 0 0 0 0 0.0230 4.3098 0.3110 C 0 0 0 0 0 0 -0.9791 4.2316 -0.6710 C 0 0 0 0 0 0 -1.7387 3.0502 -0.7603 C 0 0 0 0 0 0 -1.4738 1.9815 0.1201 C 0 0 0 0 0 0 -0.4523 2.1791 1.0726 C 0 0 0 0 0 0 0.2823 3.3068 1.1689 N 0 0 0 0 0 0 -2.2323 0.7178 0.0471 C 0 0 0 0 0 0 -1.6253 -0.5671 -0.0100 C 0 0 0 0 0 0 -2.4830 -1.6875 -0.0431 C 0 0 0 0 0 0 -3.8747 -1.5075 -0.0347 C 0 0 0 0 0 0 -4.3711 -0.1959 0.0031 C 0 0 0 0 0 0 -3.5727 0.8878 0.0379 N 0 0 0 0 0 0 -4.9411 -2.8627 -0.0794 Cl 0 0 0 0 0 0 -0.1662 -0.7798 -0.0535 C 0 0 0 0 0 0 0.6225 -0.1955 -1.0722 C 0 0 0 0 0 0 2.0163 -0.3966 -1.1103 C 0 0 0 0 0 0 2.6321 -1.1868 -0.1229 C 0 0 0 0 0 0 1.8623 -1.7909 0.8880 C 0 0 0 0 0 0 0.4688 -1.5840 0.9213 C 0 0 0 0 0 0 4.3947 -1.4913 -0.1996 S 0 0 0 0 0 0 5.0251 -0.3862 -0.9344 O 0 0 0 0 0 0 4.8609 -1.8528 1.1461 O 0 0 0 0 0 0 4.5407 -2.9798 -1.2373 C 0 0 0 0 0 0 0.4439 6.2062 1.2224 H 0 0 0 0 0 0 1.8859 5.2889 0.7701 H 0 0 0 0 0 0 0.9344 6.1012 -0.4749 H 0 0 0 0 0 0 -1.1695 5.0578 -1.3403 H 0 0 0 0 0 0 -2.5167 2.9617 -1.5046 H 0 0 0 0 0 0 -0.2096 1.4030 1.7836 H 0 0 0 0 0 0 -2.0737 -2.6861 -0.0860 H 0 0 0 0 0 0 -5.4349 -0.0092 0.0047 H 0 0 0 0 0 0 0.1610 0.4230 -1.8293 H 0 0 0 0 0 0 2.6184 0.0584 -1.8839 H 0 0 0 0 0 0 2.3483 -2.3996 1.6374 H 0 0 0 0 0 0 -0.1099 -2.0403 1.7121 H 0 0 0 0 0 0 4.1219 -2.7685 -2.2184 H 0 0 0 0 0 0 5.5966 -3.2254 -1.3277 H 0 0 0 0 0 0 4.0074 -3.7978 -0.7587 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 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00579472 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -53.8495 > 0.000110832 > 1 $$$$ ZINC03814806 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.5582 2.7399 -1.8118 C 0 0 0 0 0 0 -1.7066 2.9171 -0.5688 C 0 0 0 0 0 0 -1.5605 1.8859 0.3911 C 0 0 0 0 0 0 -0.7397 2.1612 1.5045 C 0 0 0 0 0 0 -0.1059 3.4107 1.6152 C 0 0 0 0 0 0 -0.3157 4.3565 0.6009 C 0 0 0 0 0 0 -1.0948 4.1167 -0.4701 N 0 0 0 0 0 0 -2.2015 0.5622 0.2616 C 0 0 0 0 0 0 -1.4628 -0.6421 0.1109 C 0 0 0 0 0 0 -2.1977 -1.8444 0.0324 C 0 0 0 0 0 0 -3.5994 -1.8162 0.1010 C 0 0 0 0 0 0 -4.2296 -0.5711 0.2483 C 0 0 0 0 0 0 -3.5497 0.5884 0.3254 N 0 0 0 0 0 0 -4.5176 -3.2733 0.0046 Cl 0 0 0 0 0 0 0.0108 -0.6861 0.0359 C 0 0 0 0 0 0 0.7182 0.0784 -0.9221 C 0 0 0 0 0 0 2.1252 0.0399 -0.9811 C 0 0 0 0 0 0 2.8370 -0.7688 -0.0770 C 0 0 0 0 0 0 2.1516 -1.5529 0.8687 C 0 0 0 0 0 0 0.7444 -1.5067 0.9244 C 0 0 0 0 0 0 4.6223 -0.8559 -0.1771 S 0 0 0 0 0 0 5.1133 0.3942 -0.7726 O 0 0 0 0 0 0 5.1348 -1.3122 1.1221 O 0 0 0 0 0 0 4.9350 -2.1868 -1.3789 C 0 0 0 0 0 0 -2.3103 1.8096 -2.3217 H 0 0 0 0 0 0 -3.6139 2.7186 -1.5414 H 0 0 0 0 0 0 -2.4076 3.5594 -2.5155 H 0 0 0 0 0 0 -0.5908 1.4116 2.2680 H 0 0 0 0 0 0 0.5296 3.6410 2.4571 H 0 0 0 0 0 0 0.1550 5.3274 0.6478 H 0 0 0 0 0 0 -1.6873 -2.7890 -0.0849 H 0 0 0 0 0 0 -5.3060 -0.5016 0.3047 H 0 0 0 0 0 0 0.1836 0.7134 -1.6145 H 0 0 0 0 0 0 2.6630 0.6345 -1.7060 H 0 0 0 0 0 0 2.7110 -2.1744 1.5535 H 0 0 0 0 0 0 0.2306 -2.1004 1.6673 H 0 0 0 0 0 0 4.4889 -1.9136 -2.3324 H 0 0 0 0 0 0 6.0119 -2.2953 -1.4894 H 0 0 0 0 0 0 4.5039 -3.1115 -1.0029 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 8 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 7 1 0 0 0 6 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03814806 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -49.9204 > 0.000112781 > 1 $$$$ ZINC03814805 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.6319 2.7669 1.7986 C 0 0 0 0 0 0 1.7609 2.9447 0.5674 C 0 0 0 0 0 0 1.0966 4.1705 0.3624 C 0 0 0 0 0 0 0.2865 4.3226 -0.7748 C 0 0 0 0 0 0 0.1102 3.3471 -1.6822 N 0 0 0 0 0 0 0.7488 2.1771 -1.4828 C 0 0 0 0 0 0 1.5865 1.9057 -0.3799 C 0 0 0 0 0 0 2.2189 0.5766 -0.2589 C 0 0 0 0 0 0 1.4750 -0.6252 -0.1164 C 0 0 0 0 0 0 2.2030 -1.8320 -0.0435 C 0 0 0 0 0 0 3.6052 -1.8099 -0.1027 C 0 0 0 0 0 0 4.2423 -0.5665 -0.2345 C 0 0 0 0 0 0 3.5686 0.5970 -0.3069 N 0 0 0 0 0 0 4.5162 -3.2718 -0.0103 Cl 0 0 0 0 0 0 0.0021 -0.6615 -0.0389 C 0 0 0 0 0 0 -0.7415 -1.4465 -0.9505 C 0 0 0 0 0 0 -2.1486 -1.4879 -0.8854 C 0 0 0 0 0 0 -2.8227 -0.7358 0.0939 C 0 0 0 0 0 0 -2.1000 0.0393 1.0187 C 0 0 0 0 0 0 -0.6934 0.0749 0.9487 C 0 0 0 0 0 0 -4.6066 -0.8290 0.2143 S 0 0 0 0 0 0 -5.1398 -1.2124 -1.1001 O 0 0 0 0 0 0 -5.0899 0.3828 0.8899 O 0 0 0 0 0 0 -4.9004 -2.2271 1.3424 C 0 0 0 0 0 0 3.6848 2.7580 1.5152 H 0 0 0 0 0 0 2.4816 3.5773 2.5120 H 0 0 0 0 0 0 2.4027 1.8292 2.3048 H 0 0 0 0 0 0 1.2009 4.9905 1.0575 H 0 0 0 0 0 0 -0.2342 5.2509 -0.9582 H 0 0 0 0 0 0 0.5789 1.4200 -2.2345 H 0 0 0 0 0 0 1.6868 -2.7745 0.0651 H 0 0 0 0 0 0 5.3194 -0.5016 -0.2808 H 0 0 0 0 0 0 -0.2359 -2.0163 -1.7174 H 0 0 0 0 0 0 -2.7166 -2.0825 -1.5869 H 0 0 0 0 0 0 -2.6298 0.6094 1.7686 H 0 0 0 0 0 0 -0.1489 0.6828 1.6575 H 0 0 0 0 0 0 -4.4752 -3.1281 0.9066 H 0 0 0 0 0 0 -4.4394 -2.0087 2.3028 H 0 0 0 0 0 0 -5.9755 -2.3427 1.4627 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 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03814805 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -44.0326 > 5.37431e-05 > 1 $$$$ ZINC03814804 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.8359 -5.3471 0.9655 C 0 0 0 0 0 0 -1.4352 -4.1381 0.1453 C 0 0 0 0 0 0 -2.0380 -2.8841 0.3633 C 0 0 0 0 0 0 -1.6397 -1.7760 -0.4101 C 0 0 0 0 0 0 -0.6510 -2.0044 -1.3895 C 0 0 0 0 0 0 -0.0648 -3.1984 -1.6085 N 0 0 0 0 0 0 -0.4512 -4.2413 -0.8539 C 0 0 0 0 0 0 -2.2335 -0.4409 -0.2036 C 0 0 0 0 0 0 -1.4702 0.7452 -0.0222 C 0 0 0 0 0 0 -2.1804 1.9553 0.1304 C 0 0 0 0 0 0 -3.5836 1.9532 0.1149 C 0 0 0 0 0 0 -4.2407 0.7248 -0.0512 C 0 0 0 0 0 0 -3.5846 -0.4414 -0.2013 N 0 0 0 0 0 0 -4.4715 3.4199 0.3045 Cl 0 0 0 0 0 0 0.0038 0.7676 0.0312 C 0 0 0 0 0 0 0.7077 -0.0090 0.9813 C 0 0 0 0 0 0 2.1155 0.0134 1.0306 C 0 0 0 0 0 0 2.8305 0.8160 0.1233 C 0 0 0 0 0 0 2.1477 1.6079 -0.8180 C 0 0 0 0 0 0 0.7396 1.5796 -0.8630 C 0 0 0 0 0 0 4.6167 0.8923 0.2199 S 0 0 0 0 0 0 5.1012 -0.3480 0.8408 O 0 0 0 0 0 0 5.1327 1.3225 -1.0868 O 0 0 0 0 0 0 4.9376 2.2437 1.3965 C 0 0 0 0 0 0 -1.2176 -5.4173 1.8608 H 0 0 0 0 0 0 -2.8805 -5.2814 1.2718 H 0 0 0 0 0 0 -1.7115 -6.2652 0.3900 H 0 0 0 0 0 0 -2.7976 -2.7676 1.1229 H 0 0 0 0 0 0 -0.3119 -1.1970 -2.0219 H 0 0 0 0 0 0 0.0380 -5.1834 -1.0539 H 0 0 0 0 0 0 -1.6490 2.8851 0.2706 H 0 0 0 0 0 0 -5.3195 0.6742 -0.0632 H 0 0 0 0 0 0 0.1685 -0.6372 1.6765 H 0 0 0 0 0 0 2.6520 -0.5871 1.7516 H 0 0 0 0 0 0 2.7100 2.2235 -1.5059 H 0 0 0 0 0 0 0.2267 2.1810 -1.6004 H 0 0 0 0 0 0 4.4895 1.9914 2.3546 H 0 0 0 0 0 0 6.0152 2.3474 1.5047 H 0 0 0 0 0 0 4.5125 3.1637 1.0024 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 8 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03814804 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -51.8243 > 0.000123059 > 1 $$$$ ZINC03814802 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.8174 5.5543 -0.5437 C 0 0 0 0 0 0 0.0253 4.3097 -0.3755 C 0 0 0 0 0 0 1.0536 4.2533 0.5804 C 0 0 0 0 0 0 1.8062 3.0687 0.6856 C 0 0 0 0 0 0 1.5090 1.9757 -0.1536 C 0 0 0 0 0 0 0.4628 2.1525 -1.0833 C 0 0 0 0 0 0 -0.2662 3.2828 -1.1937 N 0 0 0 0 0 0 2.2601 0.7086 -0.0621 C 0 0 0 0 0 0 1.6461 -0.5696 0.0476 C 0 0 0 0 0 0 2.4967 -1.6949 0.0939 C 0 0 0 0 0 0 3.8890 -1.5257 0.0465 C 0 0 0 0 0 0 4.3930 -0.2195 -0.0426 C 0 0 0 0 0 0 3.6014 0.8687 -0.0907 N 0 0 0 0 0 0 4.9473 -2.8866 0.1057 Cl 0 0 0 0 0 0 0.1871 -0.7707 0.1318 C 0 0 0 0 0 0 -0.4750 -1.6027 -0.8008 C 0 0 0 0 0 0 -1.8684 -1.7992 -0.7276 C 0 0 0 0 0 0 -2.6099 -1.1616 0.2829 C 0 0 0 0 0 0 -1.9683 -0.3380 1.2256 C 0 0 0 0 0 0 -0.5744 -0.1476 1.1484 C 0 0 0 0 0 0 -4.3767 -1.4368 0.3775 S 0 0 0 0 0 0 -4.9981 -1.0951 -0.9078 O 0 0 0 0 0 0 -4.8746 -0.8819 1.6428 O 0 0 0 0 0 0 -4.4836 -3.1252 0.5343 N 0 0 0 0 0 0 -0.3851 6.1968 -1.3105 H 0 0 0 0 0 0 -1.8326 5.2947 -0.8455 H 0 0 0 0 0 0 -0.8743 6.1158 0.3886 H 0 0 0 0 0 0 1.2692 5.0982 1.2180 H 0 0 0 0 0 0 2.6037 2.9965 1.4108 H 0 0 0 0 0 0 0.1945 1.3570 -1.7630 H 0 0 0 0 0 0 2.0816 -2.6887 0.1767 H 0 0 0 0 0 0 5.4577 -0.0409 -0.0756 H 0 0 0 0 0 0 0.0821 -2.0895 -1.5888 H 0 0 0 0 0 0 -2.3797 -2.4295 -1.4410 H 0 0 0 0 0 0 -2.5472 0.1463 1.9988 H 0 0 0 0 0 0 -0.0919 0.4920 1.8741 H 0 0 0 0 0 0 -4.2359 -3.3765 1.4884 H 0 0 0 0 0 0 -5.4426 -3.3978 0.3305 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 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03814802 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -51.6049 > 9.66886e-05 > 1 $$$$ ZINC03814663 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.0641 4.9264 0.6313 C 0 0 0 0 0 0 2.4155 4.1341 -0.3516 O 0 0 0 0 0 0 2.4501 2.7622 -0.2155 C 0 0 0 0 0 0 3.1192 2.0870 0.8353 C 0 0 0 0 0 0 3.1066 0.6801 0.9022 C 0 0 0 0 0 0 2.4266 -0.0854 -0.0680 C 0 0 0 0 0 0 1.7675 0.5905 -1.1163 C 0 0 0 0 0 0 1.7765 1.9954 -1.1900 C 0 0 0 0 0 0 1.1310 2.6098 -2.2100 F 0 0 0 0 0 0 2.4172 -1.5579 0.0112 C 0 0 0 0 0 0 3.6536 -2.2399 -0.0339 C 0 0 0 0 0 0 3.7125 -3.6442 0.0136 C 0 0 0 0 0 0 2.5249 -4.3877 0.1078 C 0 0 0 0 0 0 1.2877 -3.7210 0.1595 C 0 0 0 0 0 0 1.2143 -2.3106 0.1188 C 0 0 0 0 0 0 -0.1146 -1.6755 0.2017 C 0 0 0 0 0 0 -1.1056 -1.9654 -0.7637 C 0 0 0 0 0 0 -2.3787 -1.3649 -0.6913 C 0 0 0 0 0 0 -2.6661 -0.4672 0.3526 C 0 0 0 0 0 0 -1.6955 -0.1719 1.3276 C 0 0 0 0 0 0 -0.4255 -0.7779 1.2492 C 0 0 0 0 0 0 -4.2956 0.2689 0.4501 S 0 0 0 0 0 0 -4.5988 0.9635 -0.8070 O 0 0 0 0 0 0 -4.4347 0.9385 1.7498 O 0 0 0 0 0 0 -5.3159 -1.0883 0.5129 N 0 0 0 0 0 0 2.6366 4.7633 1.6215 H 0 0 0 0 0 0 4.1360 4.7265 0.6612 H 0 0 0 0 0 0 2.9330 5.9804 0.3862 H 0 0 0 0 0 0 3.6506 2.6260 1.6039 H 0 0 0 0 0 0 3.6198 0.1820 1.7124 H 0 0 0 0 0 0 1.2430 0.0293 -1.8750 H 0 0 0 0 0 0 4.5718 -1.6766 -0.1187 H 0 0 0 0 0 0 4.6672 -4.1488 -0.0272 H 0 0 0 0 0 0 2.5614 -5.4671 0.1435 H 0 0 0 0 0 0 0.3799 -4.3011 0.2424 H 0 0 0 0 0 0 -0.8851 -2.6488 -1.5712 H 0 0 0 0 0 0 -3.1382 -1.5807 -1.4290 H 0 0 0 0 0 0 -1.9281 0.5166 2.1270 H 0 0 0 0 0 0 0.3199 -0.5489 1.9973 H 0 0 0 0 0 0 -6.2629 -0.7769 0.3088 H 0 0 0 0 0 0 -5.2637 -1.4878 1.4469 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 10 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 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 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03814663 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 4.15473 > 4.50443e-05 > 1 $$$$ ZINC03814671 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.3906 5.4224 -0.4706 C 0 0 0 0 0 0 0.3453 4.1111 -0.3067 C 0 0 0 0 0 0 1.2260 3.9010 0.7683 C 0 0 0 0 0 0 1.8731 2.6571 0.8704 C 0 0 0 0 0 0 1.6207 1.6599 -0.0932 C 0 0 0 0 0 0 0.7213 1.9848 -1.1317 C 0 0 0 0 0 0 0.0977 3.1750 -1.2399 N 0 0 0 0 0 0 2.2711 0.3377 -0.0165 C 0 0 0 0 0 0 3.6835 0.2776 -0.0140 C 0 0 0 0 0 0 4.3600 -0.9541 0.0339 C 0 0 0 0 0 0 3.6250 -2.1503 0.0808 C 0 0 0 0 0 0 2.2201 -2.1049 0.0848 C 0 0 0 0 0 0 1.5273 -0.8746 0.0439 C 0 0 0 0 0 0 0.0528 -0.9011 0.0784 C 0 0 0 0 0 0 -0.6736 -1.5783 -0.9275 C 0 0 0 0 0 0 -2.0828 -1.6037 -0.9053 C 0 0 0 0 0 0 -2.7741 -0.9436 0.1275 C 0 0 0 0 0 0 -2.0678 -0.2786 1.1465 C 0 0 0 0 0 0 -0.6591 -0.2589 1.1176 C 0 0 0 0 0 0 -4.5617 -1.0181 0.1895 S 0 0 0 0 0 0 -5.0629 -1.2553 -1.1711 O 0 0 0 0 0 0 -5.0468 0.1267 0.9725 O 0 0 0 0 0 0 -4.9072 -2.5191 1.1598 C 0 0 0 0 0 0 4.2628 -3.3440 0.1261 F 0 0 0 0 0 0 5.7139 -0.9829 0.0316 F 0 0 0 0 0 0 -1.3907 5.3447 -0.0443 H 0 0 0 0 0 0 0.1376 6.2341 0.0291 H 0 0 0 0 0 0 -0.4871 5.6794 -1.5259 H 0 0 0 0 0 0 1.4027 4.6731 1.5026 H 0 0 0 0 0 0 2.5522 2.4671 1.6886 H 0 0 0 0 0 0 0.4925 1.2634 -1.9024 H 0 0 0 0 0 0 4.2647 1.1867 -0.0628 H 0 0 0 0 0 0 1.6684 -3.0320 0.1316 H 0 0 0 0 0 0 -0.1468 -2.0742 -1.7305 H 0 0 0 0 0 0 -2.6382 -2.1153 -1.6785 H 0 0 0 0 0 0 -2.6107 0.2200 1.9369 H 0 0 0 0 0 0 -0.1193 0.2623 1.8954 H 0 0 0 0 0 0 -4.4821 -3.3776 0.6453 H 0 0 0 0 0 0 -4.4699 -2.4081 2.1493 H 0 0 0 0 0 0 -5.9866 -2.6286 1.2390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 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 25 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 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 > ZINC03814671 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -34.1461 > 0.000110596 > 1 $$$$ ZINC03814681 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.3636 5.3910 -0.5599 C 0 0 0 0 0 0 0.3667 4.0770 -0.3704 C 0 0 0 0 0 0 1.1588 3.8472 0.7681 C 0 0 0 0 0 0 1.8107 2.6102 0.8947 C 0 0 0 0 0 0 1.6440 1.6474 -0.1176 C 0 0 0 0 0 0 0.8999 1.8750 -1.2176 N 0 0 0 0 0 0 0.2719 3.0584 -1.3361 C 0 0 0 0 0 0 2.2978 0.3296 -0.0419 C 0 0 0 0 0 0 3.7072 0.2758 -0.1014 C 0 0 0 0 0 0 4.3885 -0.9528 -0.0555 C 0 0 0 0 0 0 3.6605 -2.1505 0.0527 C 0 0 0 0 0 0 2.2565 -2.1097 0.1194 C 0 0 0 0 0 0 1.5611 -0.8806 0.0808 C 0 0 0 0 0 0 0.0905 -0.8953 0.1752 C 0 0 0 0 0 0 -0.6825 -1.5194 -0.8295 C 0 0 0 0 0 0 -2.0899 -1.5245 -0.7546 C 0 0 0 0 0 0 -2.7305 -0.9014 0.3318 C 0 0 0 0 0 0 -1.9767 -0.2873 1.3489 C 0 0 0 0 0 0 -0.5698 -0.2864 1.2670 C 0 0 0 0 0 0 -4.5184 -0.9243 0.4297 S 0 0 0 0 0 0 -5.0837 -0.2228 -0.7293 O 0 0 0 0 0 0 -4.9185 -0.5824 1.8008 O 0 0 0 0 0 0 -4.8885 -2.5711 0.2314 N 0 0 0 0 0 0 4.3050 -3.3407 0.0971 F 0 0 0 0 0 0 5.7410 -0.9781 -0.1172 F 0 0 0 0 0 0 0.2516 6.0851 -1.1332 H 0 0 0 0 0 0 -1.3003 5.2388 -1.0976 H 0 0 0 0 0 0 -0.5984 5.8509 0.4005 H 0 0 0 0 0 0 1.2652 4.6026 1.5330 H 0 0 0 0 0 0 2.4232 2.3974 1.7580 H 0 0 0 0 0 0 -0.3210 3.1962 -2.2284 H 0 0 0 0 0 0 4.2717 1.1915 -0.1969 H 0 0 0 0 0 0 1.7082 -3.0357 0.2097 H 0 0 0 0 0 0 -0.1921 -1.9825 -1.6738 H 0 0 0 0 0 0 -2.6849 -1.9916 -1.5260 H 0 0 0 0 0 0 -2.4801 0.1840 2.1805 H 0 0 0 0 0 0 0.0068 0.1938 2.0444 H 0 0 0 0 0 0 -5.8802 -2.6459 0.0167 H 0 0 0 0 0 0 -4.6717 -3.0574 1.0981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03814681 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -41.7012 > 9.09252e-05 > 1 $$$$ ZINC03814682 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.3523 5.4199 -0.5467 C 0 0 0 0 0 0 0.3800 4.1086 -0.3672 C 0 0 0 0 0 0 1.2925 3.9242 0.6856 C 0 0 0 0 0 0 1.9358 2.6799 0.8040 C 0 0 0 0 0 0 1.6485 1.6567 -0.1219 C 0 0 0 0 0 0 0.7185 1.9567 -1.1408 C 0 0 0 0 0 0 0.0974 3.1469 -1.2639 N 0 0 0 0 0 0 2.2954 0.3338 -0.0270 C 0 0 0 0 0 0 3.7072 0.2679 -0.0594 C 0 0 0 0 0 0 4.3807 -0.9647 0.0044 C 0 0 0 0 0 0 3.6433 -2.1563 0.1030 C 0 0 0 0 0 0 2.2392 -2.1050 0.1420 C 0 0 0 0 0 0 1.5494 -0.8737 0.0852 C 0 0 0 0 0 0 0.0761 -0.8946 0.1577 C 0 0 0 0 0 0 -0.6763 -1.6048 -0.8056 C 0 0 0 0 0 0 -2.0844 -1.6266 -0.7461 C 0 0 0 0 0 0 -2.7484 -0.9342 0.2825 C 0 0 0 0 0 0 -2.0166 -0.2303 1.2565 C 0 0 0 0 0 0 -0.6089 -0.2149 1.1914 C 0 0 0 0 0 0 -4.5365 -0.9865 0.3610 S 0 0 0 0 0 0 -5.0997 -0.4969 -0.9031 O 0 0 0 0 0 0 -4.9685 -0.4424 1.6550 O 0 0 0 0 0 0 -4.8600 -2.6533 0.4237 N 0 0 0 0 0 0 4.2784 -3.3507 0.1643 F 0 0 0 0 0 0 5.7340 -0.9988 -0.0323 F 0 0 0 0 0 0 -1.3275 5.3721 -0.0626 H 0 0 0 0 0 0 0.2110 6.2456 -0.1124 H 0 0 0 0 0 0 -0.5052 5.6335 -1.6051 H 0 0 0 0 0 0 1.4966 4.7164 1.3909 H 0 0 0 0 0 0 2.6391 2.5095 1.6059 H 0 0 0 0 0 0 0.4620 1.2147 -1.8828 H 0 0 0 0 0 0 4.2901 1.1729 -0.1478 H 0 0 0 0 0 0 1.6858 -3.0283 0.2286 H 0 0 0 0 0 0 -0.1712 -2.1304 -1.6035 H 0 0 0 0 0 0 -2.6641 -2.1637 -1.4831 H 0 0 0 0 0 0 -2.5366 0.2959 2.0439 H 0 0 0 0 0 0 -0.0492 0.3310 1.9373 H 0 0 0 0 0 0 -4.6491 -2.9880 1.3609 H 0 0 0 0 0 0 -5.8451 -2.7892 0.2083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 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 25 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03814682 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -31.8131 > 0.000105267 > 1 $$$$ ZINC03814526 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.3989 -1.9945 0.2021 C 0 0 0 0 0 0 5.8794 -1.8232 0.1233 C 0 0 0 0 0 0 5.4096 -0.0710 0.1439 S 0 0 0 0 0 0 3.6446 -0.1033 0.0462 C 0 0 0 0 0 0 2.8990 1.0070 0.0267 C 0 0 0 0 0 0 1.4538 0.9219 -0.0678 C 0 0 0 0 0 0 0.8713 -0.3112 -0.1451 C 0 0 0 0 0 0 1.7344 -1.5404 -0.1062 C 0 0 0 0 0 0 1.2688 -2.6791 -0.1488 O 0 0 0 0 0 0 3.0880 -1.3538 -0.0167 O 0 0 0 0 0 0 -0.5971 -0.5052 -0.1092 C 0 0 0 0 0 0 -1.2524 -1.1591 -1.1780 C 0 0 0 0 0 0 -2.6493 -1.3415 -1.1447 C 0 0 0 0 0 0 -3.3884 -0.8652 -0.0449 C 0 0 0 0 0 0 -2.7433 -0.2267 1.0318 C 0 0 0 0 0 0 -1.3463 -0.0454 0.9989 C 0 0 0 0 0 0 -5.1553 -1.1435 0.0194 S 0 0 0 0 0 0 -5.6518 -1.2769 -1.3571 O 0 0 0 0 0 0 -5.7471 -0.1526 0.9289 O 0 0 0 0 0 0 -5.3169 -2.7729 0.8144 C 0 0 0 0 0 0 0.7052 2.2100 -0.0861 C 0 0 0 0 0 0 -0.4055 2.4131 -0.9397 C 0 0 0 0 0 0 -1.0913 3.6430 -0.9462 C 0 0 0 0 0 0 -0.6686 4.6906 -0.1077 C 0 0 0 0 0 0 0.4447 4.5080 0.7329 C 0 0 0 0 0 0 1.1304 3.2777 0.7397 C 0 0 0 0 0 0 7.6730 -3.0496 0.1891 H 0 0 0 0 0 0 7.8928 -1.5112 -0.6413 H 0 0 0 0 0 0 7.7964 -1.5579 1.1188 H 0 0 0 0 0 0 5.4009 -2.3288 0.9628 H 0 0 0 0 0 0 5.4971 -2.2823 -0.7891 H 0 0 0 0 0 0 3.3933 1.9675 0.0565 H 0 0 0 0 0 0 -0.6857 -1.5245 -2.0229 H 0 0 0 0 0 0 -3.1595 -1.8397 -1.9569 H 0 0 0 0 0 0 -3.3251 0.1268 1.8712 H 0 0 0 0 0 0 -0.8526 0.4544 1.8204 H 0 0 0 0 0 0 -4.8074 -3.5153 0.2043 H 0 0 0 0 0 0 -4.8761 -2.7263 1.8076 H 0 0 0 0 0 0 -6.3758 -3.0114 0.8863 H 0 0 0 0 0 0 -0.7358 1.6359 -1.6121 H 0 0 0 0 0 0 -1.9402 3.7834 -1.6000 H 0 0 0 0 0 0 -1.1956 5.6341 -0.1130 H 0 0 0 0 0 0 0.7719 5.3122 1.3760 H 0 0 0 0 0 0 1.9726 3.1583 1.4054 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 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 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 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 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 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03814526 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 7.864 > 0.000131957 > 1 $$$$ ZINC03814673 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.1069 6.0324 0.6525 C 0 0 0 0 0 0 -0.3264 5.0274 -0.3256 O 0 0 0 0 0 0 0.3477 3.8311 -0.1999 C 0 0 0 0 0 0 1.2685 3.5458 0.8386 C 0 0 0 0 0 0 1.9163 2.2962 0.8956 C 0 0 0 0 0 0 1.6607 1.3026 -0.0727 C 0 0 0 0 0 0 0.7485 1.5936 -1.1089 C 0 0 0 0 0 0 0.0983 2.8395 -1.1723 C 0 0 0 0 0 0 -0.7729 3.0814 -2.1807 F 0 0 0 0 0 0 2.3425 -0.0033 -0.0044 C 0 0 0 0 0 0 3.7542 -0.0258 -0.0567 C 0 0 0 0 0 0 4.4648 -1.2382 -0.0198 C 0 0 0 0 0 0 3.7647 -2.4529 0.0711 C 0 0 0 0 0 0 2.3602 -2.4446 0.1294 C 0 0 0 0 0 0 1.6335 -1.2333 0.0997 C 0 0 0 0 0 0 0.1626 -1.2972 0.1907 C 0 0 0 0 0 0 -0.5814 -2.0178 -0.7715 C 0 0 0 0 0 0 -1.9870 -2.0861 -0.6912 C 0 0 0 0 0 0 -2.6570 -1.4301 0.3572 C 0 0 0 0 0 0 -1.9333 -0.7150 1.3291 C 0 0 0 0 0 0 -0.5280 -0.6527 1.2432 C 0 0 0 0 0 0 -4.4408 -1.5446 0.4637 S 0 0 0 0 0 0 -5.0407 -1.0549 -0.7832 O 0 0 0 0 0 0 -4.8684 -1.0355 1.7732 O 0 0 0 0 0 0 -4.7067 -3.2222 0.5050 N 0 0 0 0 0 0 4.4359 -3.6283 0.1064 F 0 0 0 0 0 0 5.8178 -1.2309 -0.0746 F 0 0 0 0 0 0 -0.3941 5.6904 1.6477 H 0 0 0 0 0 0 0.9350 6.3550 0.6661 H 0 0 0 0 0 0 -0.7177 6.9034 0.4151 H 0 0 0 0 0 0 1.4960 4.2702 1.6050 H 0 0 0 0 0 0 2.6132 2.0974 1.6974 H 0 0 0 0 0 0 0.5362 0.8548 -1.8672 H 0 0 0 0 0 0 4.3049 0.8997 -0.1384 H 0 0 0 0 0 0 1.8357 -3.3854 0.2096 H 0 0 0 0 0 0 -0.0723 -2.5175 -1.5833 H 0 0 0 0 0 0 -2.5604 -2.6325 -1.4263 H 0 0 0 0 0 0 -2.4582 -0.2178 2.1321 H 0 0 0 0 0 0 0.0247 -0.1008 1.9900 H 0 0 0 0 0 0 -4.4748 -3.5630 1.4349 H 0 0 0 0 0 0 -5.6891 -3.3882 0.2978 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 32 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 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 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03814673 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 1.90195 > 0.000103821 > 1 $$$$ ZINC03814674 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.6208 4.6049 1.5917 C 0 0 0 0 0 0 1.2783 3.5179 0.5911 C 0 0 0 0 0 0 1.9113 2.2605 0.6777 C 0 0 0 0 0 0 1.6066 1.2296 -0.2351 C 0 0 0 0 0 0 0.6628 1.4887 -1.2507 C 0 0 0 0 0 0 0.0246 2.7397 -1.3434 C 0 0 0 0 0 0 0.3246 3.7697 -0.4191 C 0 0 0 0 0 0 -0.2600 5.0183 -0.4426 O 0 0 0 0 0 0 -1.2557 5.2766 -1.4215 C 0 0 0 0 0 0 2.2674 -0.0847 -0.1265 C 0 0 0 0 0 0 3.6771 -0.1340 -0.2064 C 0 0 0 0 0 0 4.3684 -1.3556 -0.1304 C 0 0 0 0 0 0 3.6505 -2.5526 0.0289 C 0 0 0 0 0 0 2.2478 -2.5177 0.1154 C 0 0 0 0 0 0 1.5403 -1.2966 0.0463 C 0 0 0 0 0 0 0.0699 -1.3307 0.1661 C 0 0 0 0 0 0 -0.7017 -2.0976 -0.7368 C 0 0 0 0 0 0 -2.1073 -2.1267 -0.6383 C 0 0 0 0 0 0 -2.7498 -1.3845 0.3692 C 0 0 0 0 0 0 -1.9988 -0.6270 1.2864 C 0 0 0 0 0 0 -0.5936 -0.6048 1.1826 C 0 0 0 0 0 0 -4.5353 -1.4352 0.4899 S 0 0 0 0 0 0 -5.1242 -0.9725 -0.7728 O 0 0 0 0 0 0 -4.9384 -0.8603 1.7797 O 0 0 0 0 0 0 -4.8584 -3.0999 0.5972 N 0 0 0 0 0 0 4.3029 -3.7370 0.1024 F 0 0 0 0 0 0 5.7199 -1.3746 -0.2136 F 0 0 0 0 0 0 0.7285 4.9005 2.1440 H 0 0 0 0 0 0 2.3721 4.2735 2.3084 H 0 0 0 0 0 0 2.0070 5.4830 1.0736 H 0 0 0 0 0 0 2.6341 2.0778 1.4594 H 0 0 0 0 0 0 0.4176 0.7157 -1.9642 H 0 0 0 0 0 0 -0.6942 2.8816 -2.1353 H 0 0 0 0 0 0 -1.6313 6.2916 -1.2928 H 0 0 0 0 0 0 -0.8505 5.2011 -2.4314 H 0 0 0 0 0 0 -2.1025 4.5966 -1.3185 H 0 0 0 0 0 0 4.2395 0.7786 -0.3392 H 0 0 0 0 0 0 1.7102 -3.4449 0.2482 H 0 0 0 0 0 0 -0.2134 -2.6600 -1.5198 H 0 0 0 0 0 0 -2.7015 -2.7054 -1.3308 H 0 0 0 0 0 0 -2.5019 -0.0625 2.0583 H 0 0 0 0 0 0 -0.0198 -0.0137 1.8823 H 0 0 0 0 0 0 -4.6191 -3.4148 1.5345 H 0 0 0 0 0 0 -5.8502 -3.2386 0.4170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 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 2 0 0 0 22 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03814674 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -6.01974 > 0.000163676 > 1 $$$$ ZINC00601905 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.9385 0.7633 -0.0778 C 0 0 0 0 0 0 5.3663 -0.5376 0.0084 O 0 0 0 0 0 0 3.9904 -0.6492 0.0132 C 0 0 0 0 0 0 3.3885 -1.9185 0.0795 C 0 0 0 0 0 0 1.9862 -1.9905 0.0885 C 0 0 0 0 0 0 1.2130 -0.8121 0.0298 C 0 0 0 0 0 0 1.9138 0.4203 -0.0497 C 0 0 0 0 0 0 3.2621 0.4880 -0.0465 N 0 0 0 0 0 0 1.2539 1.7396 -0.1533 C 0 0 0 0 0 0 0.2636 1.9911 -1.1312 C 0 0 0 0 0 0 -0.3650 3.2494 -1.2193 C 0 0 0 0 0 0 -0.0043 4.2794 -0.3324 C 0 0 0 0 0 0 0.9850 4.0494 0.6401 C 0 0 0 0 0 0 1.6089 2.7886 0.7258 C 0 0 0 0 0 0 -0.6051 5.4888 -0.4158 F 0 0 0 0 0 0 -0.2573 -0.9135 0.0696 C 0 0 0 0 0 0 -0.9471 -1.6751 -0.9019 C 0 0 0 0 0 0 -2.3525 -1.7726 -0.8755 C 0 0 0 0 0 0 -3.0781 -1.1010 0.1254 C 0 0 0 0 0 0 -2.4081 -0.3539 1.1112 C 0 0 0 0 0 0 -1.0026 -0.2620 1.0800 C 0 0 0 0 0 0 -4.8605 -1.2559 0.1857 S 0 0 0 0 0 0 -5.3389 -1.5895 -1.1628 O 0 0 0 0 0 0 -5.4005 -0.0908 0.8993 O 0 0 0 0 0 0 -5.1449 -2.7143 1.2371 C 0 0 0 0 0 0 4.1750 -3.1395 0.1439 C 0 0 0 0 0 0 4.7939 -4.1155 0.1953 N 0 0 0 0 0 0 7.0251 0.6819 -0.0763 H 0 0 0 0 0 0 5.6447 1.2672 -0.9998 H 0 0 0 0 0 0 5.6508 1.3822 0.7733 H 0 0 0 0 0 0 1.4967 -2.9522 0.1506 H 0 0 0 0 0 0 -0.0191 1.2090 -1.8205 H 0 0 0 0 0 0 -1.1236 3.4290 -1.9669 H 0 0 0 0 0 0 1.2642 4.8434 1.3168 H 0 0 0 0 0 0 2.3726 2.6204 1.4713 H 0 0 0 0 0 0 -0.4006 -2.1823 -1.6846 H 0 0 0 0 0 0 -2.8802 -2.3481 -1.6228 H 0 0 0 0 0 0 -2.9773 0.1522 1.8782 H 0 0 0 0 0 0 -0.4976 0.3226 1.8363 H 0 0 0 0 0 0 -4.6785 -3.5808 0.7743 H 0 0 0 0 0 0 -4.7212 -2.5287 2.2213 H 0 0 0 0 0 0 -6.2190 -2.8680 1.3174 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 26 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 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 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 3 0 0 0 M END > ZINC00601905 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -31.3425 > 6.26124e-05 > 1 $$$$ ZINC03814675 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.7255 5.1358 -1.7889 C 0 0 0 0 0 0 0.2643 4.8056 -0.8267 O 0 0 0 0 0 0 0.6856 3.4949 -0.7394 C 0 0 0 0 0 0 0.2243 2.4648 -1.5944 C 0 0 0 0 0 0 0.6957 1.1485 -1.4456 C 0 0 0 0 0 0 1.6289 0.8263 -0.4402 C 0 0 0 0 0 0 2.0945 1.8560 0.4036 C 0 0 0 0 0 0 1.6314 3.1885 0.2653 C 0 0 0 0 0 0 2.0502 4.2292 1.0690 O 0 0 0 0 0 0 3.0058 3.9623 2.0838 C 0 0 0 0 0 0 2.1166 -0.5556 -0.2705 C 0 0 0 0 0 0 3.5038 -0.7960 -0.3881 C 0 0 0 0 0 0 4.0317 -2.0921 -0.2563 C 0 0 0 0 0 0 3.1698 -3.1722 -0.0023 C 0 0 0 0 0 0 1.7879 -2.9465 0.1220 C 0 0 0 0 0 0 1.2442 -1.6483 -0.0024 C 0 0 0 0 0 0 -0.2126 -1.4798 0.1600 C 0 0 0 0 0 0 -1.1090 -2.1809 -0.6788 C 0 0 0 0 0 0 -2.5019 -2.0174 -0.5402 C 0 0 0 0 0 0 -3.0061 -1.1472 0.4432 C 0 0 0 0 0 0 -2.1307 -0.4519 1.2973 C 0 0 0 0 0 0 -0.7392 -0.6224 1.1540 C 0 0 0 0 0 0 -4.7776 -0.9535 0.6152 S 0 0 0 0 0 0 -5.3423 -0.4749 -0.6525 O 0 0 0 0 0 0 -5.0568 -0.2713 1.8853 O 0 0 0 0 0 0 -5.3139 -2.5534 0.8147 N 0 0 0 0 0 0 3.6641 -4.4263 0.1260 F 0 0 0 0 0 0 5.3651 -2.2949 -0.3768 F 0 0 0 0 0 0 -0.3708 4.9539 -2.8042 H 0 0 0 0 0 0 -1.6479 4.5782 -1.6207 H 0 0 0 0 0 0 -0.9634 6.1965 -1.7090 H 0 0 0 0 0 0 -0.4946 2.6578 -2.3751 H 0 0 0 0 0 0 0.3293 0.3763 -2.1065 H 0 0 0 0 0 0 2.8101 1.5942 1.1669 H 0 0 0 0 0 0 2.6238 3.2466 2.8129 H 0 0 0 0 0 0 3.9408 3.5898 1.6635 H 0 0 0 0 0 0 3.2299 4.8864 2.6166 H 0 0 0 0 0 0 4.1762 0.0239 -0.5941 H 0 0 0 0 0 0 1.1387 -3.7849 0.3270 H 0 0 0 0 0 0 -0.7263 -2.8418 -1.4434 H 0 0 0 0 0 0 -3.1907 -2.5455 -1.1840 H 0 0 0 0 0 0 -2.5288 0.2118 2.0515 H 0 0 0 0 0 0 -0.0694 -0.0799 1.8060 H 0 0 0 0 0 0 -5.0897 -2.8528 1.7608 H 0 0 0 0 0 0 -6.3206 -2.5667 0.6662 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 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 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 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03814675 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 2.11391 > 7.88622e-05 > 1 $$$$ ZINC03814823 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 5.7448 0.9713 -0.8780 C 0 0 0 0 0 0 5.0613 -0.0253 0.4833 S 0 0 0 0 0 0 5.6734 0.4595 1.7280 O 0 0 0 0 0 0 5.1843 -1.4368 0.0946 O 0 0 0 0 0 0 3.3231 0.4033 0.5070 C 0 0 0 0 0 0 2.4183 -0.3083 -0.3029 C 0 0 0 0 0 0 1.0565 0.0550 -0.3143 C 0 0 0 0 0 0 0.5993 1.1348 0.4779 C 0 0 0 0 0 0 1.5202 1.8484 1.2787 C 0 0 0 0 0 0 2.8825 1.4866 1.2904 C 0 0 0 0 0 0 -0.8257 1.5286 0.4914 C 0 0 0 0 0 0 -1.8678 0.6960 0.3293 C 0 0 0 0 0 0 -3.1211 1.4701 0.3129 C 0 0 0 0 0 0 -4.2759 1.0643 0.2029 O 0 0 0 0 0 0 -2.8033 2.9498 0.4529 C 0 0 0 0 0 0 -1.2688 2.9789 0.5697 C 0 0 0 0 0 0 -1.7521 -0.6734 0.2108 O 0 0 0 0 0 0 -2.8579 -1.4642 0.0353 C 0 0 0 0 0 0 -3.3191 -1.7560 -1.2646 C 0 0 0 0 0 0 -4.4422 -2.5870 -1.4451 C 0 0 0 0 0 0 -5.1007 -3.1343 -0.3263 C 0 0 0 0 0 0 -4.6341 -2.8527 0.9728 C 0 0 0 0 0 0 -3.5110 -2.0216 1.1532 C 0 0 0 0 0 0 5.5891 2.0247 -0.6576 H 0 0 0 0 0 0 6.8093 0.7587 -0.9503 H 0 0 0 0 0 0 5.2459 0.6939 -1.8036 H 0 0 0 0 0 0 2.7733 -1.1333 -0.9041 H 0 0 0 0 0 0 0.3748 -0.4999 -0.9424 H 0 0 0 0 0 0 1.1916 2.6707 1.8972 H 0 0 0 0 0 0 3.5909 2.0252 1.9037 H 0 0 0 0 0 0 -3.2891 3.3529 1.3413 H 0 0 0 0 0 0 -3.1583 3.4934 -0.4224 H 0 0 0 0 0 0 -0.9571 3.4301 1.5117 H 0 0 0 0 0 0 -0.8258 3.5479 -0.2484 H 0 0 0 0 0 0 -2.8147 -1.3367 -2.1221 H 0 0 0 0 0 0 -4.7996 -2.8025 -2.4413 H 0 0 0 0 0 0 -5.9641 -3.7691 -0.4644 H 0 0 0 0 0 0 -5.1381 -3.2720 1.8312 H 0 0 0 0 0 0 -3.1527 -1.8061 2.1487 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 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 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 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 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 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03814823 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 3.5047 > 8.38859e-05 > 1 $$$$ ZINC00601833 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 5.9007 -0.4183 0.0380 C 0 0 0 0 0 0 5.4305 0.9944 0.4003 C 0 0 0 0 0 0 3.9370 1.0897 0.4371 C 0 0 0 0 0 0 3.1342 1.0729 1.5494 C 0 0 0 0 0 0 1.4460 1.1695 1.1320 S 0 0 0 0 0 0 1.9028 1.2207 -0.5709 C 0 0 0 0 0 0 3.2220 1.1840 -0.7591 N 0 0 0 0 0 0 0.7456 1.2946 -1.8997 S 0 0 0 0 0 0 -0.7873 0.9957 -1.0745 C 0 0 0 0 0 0 -1.6279 2.0893 -0.7677 C 0 0 0 0 0 0 -2.8306 1.8193 -0.0950 C 0 0 0 0 0 0 -3.1910 0.5324 0.2548 C 0 0 0 0 0 0 -2.3774 -0.5728 -0.0452 C 0 0 0 0 0 0 -1.1548 -0.3313 -0.7184 C 0 0 0 0 0 0 -0.3225 -1.3413 -1.0241 N 0 0 0 0 0 0 0.2720 -2.5465 0.0387 S 0 0 0 0 0 0 1.7080 -2.6370 -0.2440 O 0 0 0 0 0 0 -0.2326 -2.2171 1.3774 O 0 0 0 0 0 0 -0.5534 -4.0492 -0.5604 C 0 0 0 0 0 0 -4.5099 0.5768 0.9636 C 0 0 0 0 0 0 -4.8338 1.9680 0.9637 O 0 0 0 0 0 0 -3.8846 2.7330 0.3603 C 0 0 0 0 0 0 -3.9121 3.9530 0.2250 O 0 0 0 0 0 0 6.9886 -0.4763 0.0147 H 0 0 0 0 0 0 5.5388 -1.1496 0.7613 H 0 0 0 0 0 0 5.5282 -0.7120 -0.9442 H 0 0 0 0 0 0 5.8304 1.7051 -0.3240 H 0 0 0 0 0 0 5.8507 1.2806 1.3648 H 0 0 0 0 0 0 3.4289 0.9950 2.5845 H 0 0 0 0 0 0 -1.3572 3.1014 -1.0325 H 0 0 0 0 0 0 -2.6728 -1.5700 0.2460 H 0 0 0 0 0 0 0.4312 -1.0135 -1.6155 H 0 0 0 0 0 0 -0.2696 -4.2218 -1.5961 H 0 0 0 0 0 0 -0.2237 -4.8843 0.0548 H 0 0 0 0 0 0 -1.6297 -3.9269 -0.4726 H 0 0 0 0 0 0 -5.2634 0.0005 0.4261 H 0 0 0 0 0 0 -4.4196 0.1971 1.9816 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 27 1 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 22 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 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC00601833 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -63.7773 > 7.03486e-05 > 1 $$$$ ZINC03814521 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 5.8985 0.5115 -0.0090 C 0 0 0 0 0 0 5.4607 -0.9084 -0.3840 C 0 0 0 0 0 0 3.9698 -1.0384 -0.4186 C 0 0 0 0 0 0 3.1643 -1.0301 -1.5289 C 0 0 0 0 0 0 1.4798 -1.1713 -1.1089 S 0 0 0 0 0 0 1.9414 -1.2276 0.5926 C 0 0 0 0 0 0 3.2600 -1.1610 0.7781 N 0 0 0 0 0 0 0.7898 -1.3425 1.9232 S 0 0 0 0 0 0 -0.7521 -1.0778 1.1024 C 0 0 0 0 0 0 -1.5631 -2.1893 0.7865 C 0 0 0 0 0 0 -2.7747 -1.9533 0.1165 C 0 0 0 0 0 0 -3.1787 -0.6683 -0.2272 C 0 0 0 0 0 0 -2.3849 0.4495 0.0861 C 0 0 0 0 0 0 -1.1562 0.2394 0.7574 C 0 0 0 0 0 0 -0.3534 1.2701 1.0727 N 0 0 0 0 0 0 0.1875 2.5171 0.0308 S 0 0 0 0 0 0 1.5988 2.7219 0.3726 O 0 0 0 0 0 0 -0.2321 2.1488 -1.3270 O 0 0 0 0 0 0 -0.7771 3.9513 0.5892 C 0 0 0 0 0 0 -4.5047 -0.6668 -0.9467 C 0 0 0 0 0 0 -4.9079 -2.1611 -1.0173 C 0 0 0 0 0 0 -3.7739 -2.9237 -0.3283 C 0 0 0 0 0 0 -3.7496 -4.1444 -0.1939 O 0 0 0 0 0 0 6.9848 0.5948 0.0128 H 0 0 0 0 0 0 5.5181 1.2410 -0.7246 H 0 0 0 0 0 0 5.5213 0.7870 0.9766 H 0 0 0 0 0 0 5.8788 -1.6163 0.3327 H 0 0 0 0 0 0 5.8853 -1.1754 -1.3520 H 0 0 0 0 0 0 3.4542 -0.9351 -2.5640 H 0 0 0 0 0 0 -1.2619 -3.1949 1.0436 H 0 0 0 0 0 0 -2.7035 1.4422 -0.1952 H 0 0 0 0 0 0 0.4122 0.9599 1.6576 H 0 0 0 0 0 0 -0.5534 4.1429 1.6362 H 0 0 0 0 0 0 -0.4862 4.8098 -0.0129 H 0 0 0 0 0 0 -1.8356 3.7457 0.4545 H 0 0 0 0 0 0 -5.2374 -0.0800 -0.3918 H 0 0 0 0 0 0 -4.3939 -0.2348 -1.9421 H 0 0 0 0 0 0 -5.0068 -2.5025 -2.0474 H 0 0 0 0 0 0 -5.8464 -2.3497 -0.4969 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 27 1 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 22 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 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 M END > ZINC03814521 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -60.0384 > 0.000131251 > 1 $$$$ ZINC03814768 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.4072 -2.3953 -0.0409 C 0 0 0 0 0 0 -1.0425 -0.9152 0.0023 C 0 0 0 0 0 0 -1.9721 0.0809 0.0410 C 0 0 0 0 0 0 -3.4210 -0.2161 0.0276 C 0 0 0 0 0 0 -4.1512 -0.2693 1.2353 C 0 0 0 0 0 0 -5.5324 -0.5451 1.2208 C 0 0 0 0 0 0 -6.1937 -0.7664 -0.0024 C 0 0 0 0 0 0 -5.4734 -0.7099 -1.2110 C 0 0 0 0 0 0 -4.0923 -0.4339 -1.1958 C 0 0 0 0 0 0 -1.6241 1.5417 0.0966 C 0 0 0 0 0 0 -0.4881 1.9923 0.2536 O 0 0 0 0 0 0 -2.7010 2.3451 -0.0297 O 0 0 0 0 0 0 -2.5331 3.7512 0.0152 C 0 0 0 0 0 0 0.4135 -0.6987 -0.0257 C 0 0 0 0 0 0 1.0634 -0.3955 -1.2425 C 0 0 0 0 0 0 2.4599 -0.2081 -1.2743 C 0 0 0 0 0 0 3.2049 -0.3278 -0.0855 C 0 0 0 0 0 0 2.5706 -0.6556 1.1280 C 0 0 0 0 0 0 1.1738 -0.8420 1.1555 C 0 0 0 0 0 0 4.9855 -0.1489 -0.1342 S 0 0 0 0 0 0 5.3390 0.6789 -1.2957 O 0 0 0 0 0 0 5.4538 0.2164 1.2098 O 0 0 0 0 0 0 5.5866 -1.8335 -0.4727 C 0 0 0 0 0 0 -1.0178 -2.8472 -0.9534 H 0 0 0 0 0 0 -0.9621 -2.9149 0.8078 H 0 0 0 0 0 0 -2.4790 -2.5867 -0.0114 H 0 0 0 0 0 0 -3.6500 -0.0979 2.1770 H 0 0 0 0 0 0 -6.0846 -0.5851 2.1486 H 0 0 0 0 0 0 -7.2536 -0.9769 -0.0138 H 0 0 0 0 0 0 -5.9804 -0.8763 -2.1504 H 0 0 0 0 0 0 -3.5453 -0.3892 -2.1264 H 0 0 0 0 0 0 -3.4977 4.2445 -0.1021 H 0 0 0 0 0 0 -2.1049 4.0608 0.9694 H 0 0 0 0 0 0 -1.8763 4.0896 -0.7872 H 0 0 0 0 0 0 0.4879 -0.2948 -2.1513 H 0 0 0 0 0 0 2.9630 0.0353 -2.1991 H 0 0 0 0 0 0 3.1579 -0.7528 2.0298 H 0 0 0 0 0 0 0.6828 -1.0842 2.0870 H 0 0 0 0 0 0 5.1834 -2.1662 -1.4263 H 0 0 0 0 0 0 6.6730 -1.8018 -0.5167 H 0 0 0 0 0 0 5.2640 -2.4907 0.3314 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 14 1 0 0 0 3 4 1 0 0 0 3 10 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 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 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 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 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 > ZINC03814768 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > 6.36874 > 0.000112083 > 1 $$$$ ZINC03814769 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -1.5422 -2.3428 0.8924 C 0 0 0 0 0 0 -1.1573 -0.9750 0.3386 C 0 0 0 0 0 0 -2.0799 -0.0575 -0.0675 C 0 0 0 0 0 0 -3.5375 -0.2981 -0.0945 C 0 0 0 0 0 0 -4.4134 0.4330 0.7405 C 0 0 0 0 0 0 -5.8015 0.1976 0.7008 C 0 0 0 0 0 0 -6.3281 -0.7682 -0.1774 C 0 0 0 0 0 0 -5.4652 -1.4961 -1.0181 C 0 0 0 0 0 0 -4.0775 -1.2598 -0.9775 C 0 0 0 0 0 0 -1.7019 1.2518 -0.6070 C 0 0 0 0 0 0 -1.8250 1.5337 -1.7997 O 0 0 0 0 0 0 -1.1830 2.1402 0.2821 N 0 0 0 0 0 0 -0.6678 3.4243 -0.1996 C 0 0 0 0 0 0 -1.1010 1.9733 1.7395 C 0 0 0 0 0 0 0.3049 -0.7728 0.2344 C 0 0 0 0 0 0 0.9159 -0.5468 -1.0211 C 0 0 0 0 0 0 2.3081 -0.3500 -1.1147 C 0 0 0 0 0 0 3.0948 -0.3829 0.0516 C 0 0 0 0 0 0 2.5049 -0.6324 1.3049 C 0 0 0 0 0 0 1.1118 -0.8255 1.3936 C 0 0 0 0 0 0 4.8692 -0.1795 -0.0685 S 0 0 0 0 0 0 5.1631 0.6130 -1.2701 O 0 0 0 0 0 0 5.3739 0.2464 1.2441 O 0 0 0 0 0 0 5.4895 -1.8648 -0.3658 C 0 0 0 0 0 0 -1.1669 -3.1283 0.2361 H 0 0 0 0 0 0 -1.1110 -2.4950 1.8813 H 0 0 0 0 0 0 -2.6177 -2.4804 0.9940 H 0 0 0 0 0 0 -4.0263 1.1802 1.4172 H 0 0 0 0 0 0 -6.4633 0.7610 1.3425 H 0 0 0 0 0 0 -7.3933 -0.9470 -0.2102 H 0 0 0 0 0 0 -5.8672 -2.2330 -1.6982 H 0 0 0 0 0 0 -3.4222 -1.8172 -1.6314 H 0 0 0 0 0 0 -1.4844 4.0438 -0.5730 H 0 0 0 0 0 0 -0.1476 3.9838 0.5785 H 0 0 0 0 0 0 0.0398 3.2738 -1.0170 H 0 0 0 0 0 0 -1.7518 1.1959 2.1383 H 0 0 0 0 0 0 -0.0773 1.7356 2.0284 H 0 0 0 0 0 0 -1.3824 2.8977 2.2451 H 0 0 0 0 0 0 0.3134 -0.5140 -1.9188 H 0 0 0 0 0 0 2.7753 -0.1656 -2.0718 H 0 0 0 0 0 0 3.1236 -0.6639 2.1905 H 0 0 0 0 0 0 0.6619 -1.0022 2.3599 H 0 0 0 0 0 0 5.0608 -2.2402 -1.2921 H 0 0 0 0 0 0 6.5731 -1.8161 -0.4497 H 0 0 0 0 0 0 5.2082 -2.4981 0.4722 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 15 1 0 0 0 3 4 1 0 0 0 3 10 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 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 33 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 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03814769 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > 19.3954 > 0.000100085 > 1 $$$$ ZINC03814767 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.0278 -1.6205 -0.4683 C 0 0 0 0 0 0 5.5299 0.0810 -0.0556 S 0 0 0 0 0 0 5.8404 0.9233 -1.2187 O 0 0 0 0 0 0 6.0998 0.3963 1.2617 O 0 0 0 0 0 0 3.7506 -0.0150 0.1103 C 0 0 0 0 0 0 3.1801 -0.2802 1.3700 C 0 0 0 0 0 0 1.7806 -0.3964 1.4913 C 0 0 0 0 0 0 0.9520 -0.2528 0.3558 C 0 0 0 0 0 0 1.5394 -0.0050 -0.9057 C 0 0 0 0 0 0 2.9376 0.1152 -1.0312 C 0 0 0 0 0 0 -0.5117 -0.3915 0.4745 C 0 0 0 0 0 0 -1.3531 0.6497 0.2439 C 0 0 0 0 0 0 -0.8842 2.0624 -0.0994 C 0 0 0 0 0 0 -1.2849 2.4169 -1.4086 O 0 0 0 0 0 0 -2.8172 0.4902 0.2846 C 0 0 0 0 0 0 -3.5681 1.0325 1.3499 C 0 0 0 0 0 0 -4.9696 0.8887 1.3757 C 0 0 0 0 0 0 -5.6290 0.2085 0.3340 C 0 0 0 0 0 0 -4.8864 -0.3261 -0.7372 C 0 0 0 0 0 0 -3.4860 -0.1816 -0.7617 C 0 0 0 0 0 0 -5.5153 -0.9801 -1.7426 F 0 0 0 0 0 0 -6.9758 0.0711 0.3662 F 0 0 0 0 0 0 -0.9886 -1.7974 0.8398 C 0 0 0 0 0 0 -0.5560 -2.7430 -0.1195 O 0 0 0 0 0 0 5.5456 -1.9128 -1.3984 H 0 0 0 0 0 0 7.1090 -1.6385 -0.5864 H 0 0 0 0 0 0 5.7286 -2.2821 0.3413 H 0 0 0 0 0 0 3.8196 -0.3884 2.2345 H 0 0 0 0 0 0 1.3451 -0.5962 2.4595 H 0 0 0 0 0 0 0.9097 0.0904 -1.7800 H 0 0 0 0 0 0 3.3900 0.3066 -1.9937 H 0 0 0 0 0 0 -1.3212 2.7645 0.6118 H 0 0 0 0 0 0 0.1952 2.1818 -0.0152 H 0 0 0 0 0 0 -1.0096 3.3041 -1.5873 H 0 0 0 0 0 0 -3.0709 1.5594 2.1513 H 0 0 0 0 0 0 -5.5439 1.3015 2.1918 H 0 0 0 0 0 0 -2.9208 -0.5842 -1.5901 H 0 0 0 0 0 0 -0.5804 -2.0710 1.8133 H 0 0 0 0 0 0 -2.0714 -1.8645 0.9361 H 0 0 0 0 0 0 -0.9627 -3.5771 0.0630 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 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 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 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 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 36 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03814767 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > 7.52916 > 9.20191e-05 > 1 $$$$ ZINC00017499 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.1417 4.3649 0.0583 C 0 0 0 0 0 0 2.8103 3.6422 0.2980 C 0 0 0 0 0 0 2.5297 2.5528 -0.7468 C 0 0 0 0 0 0 1.2350 1.8395 -0.5048 C 0 0 0 0 0 0 0.0035 2.1785 -1.0041 C 0 0 0 0 0 0 -0.9313 1.2337 -0.4755 C 0 0 0 0 0 0 -2.3213 1.0129 -0.5809 C 0 0 0 0 0 0 -2.8905 -0.0648 0.1200 C 0 0 0 0 0 0 -2.0749 -0.8965 0.9112 C 0 0 0 0 0 0 -0.7406 -0.7231 1.0592 N 0 0 0 0 0 0 -0.2168 0.3252 0.3559 C 0 0 0 0 0 0 1.1172 0.7117 0.3138 N 0 0 0 0 0 0 2.2032 0.0458 1.0242 C 0 0 0 0 0 0 2.9795 -0.9689 0.1540 C 0 0 0 0 0 0 2.0731 -2.0553 -0.4669 C 0 0 0 0 0 0 2.8778 -3.0657 -1.3009 C 0 0 0 0 0 0 4.0058 -3.7015 -0.4754 C 0 0 0 0 0 0 4.9206 -2.6242 0.1253 C 0 0 0 0 0 0 4.1160 -1.6207 0.9670 C 0 0 0 0 0 0 -4.6471 -0.3443 0.0263 S 0 0 0 0 0 0 -5.1296 0.2717 -1.2167 O 0 0 0 0 0 0 -4.9038 -1.7623 0.3053 O 0 0 0 0 0 0 -5.3301 0.6220 1.4072 C 0 0 0 0 0 0 4.3088 5.1325 0.8144 H 0 0 0 0 0 0 4.9815 3.6706 0.1002 H 0 0 0 0 0 0 4.1573 4.8522 -0.9172 H 0 0 0 0 0 0 1.9971 4.3691 0.2894 H 0 0 0 0 0 0 2.8147 3.2026 1.2958 H 0 0 0 0 0 0 3.3567 1.8445 -0.7707 H 0 0 0 0 0 0 2.5073 3.0036 -1.7397 H 0 0 0 0 0 0 -0.2269 3.0012 -1.6652 H 0 0 0 0 0 0 -2.9427 1.6486 -1.1943 H 0 0 0 0 0 0 -2.5097 -1.7242 1.4536 H 0 0 0 0 0 0 2.8790 0.8035 1.4194 H 0 0 0 0 0 0 1.7850 -0.4594 1.8962 H 0 0 0 0 0 0 3.4391 -0.4245 -0.6710 H 0 0 0 0 0 0 1.5331 -2.5792 0.3235 H 0 0 0 0 0 0 1.3146 -1.6010 -1.1046 H 0 0 0 0 0 0 3.2995 -2.5651 -2.1735 H 0 0 0 0 0 0 2.2138 -3.8420 -1.6831 H 0 0 0 0 0 0 4.5878 -4.3805 -1.0997 H 0 0 0 0 0 0 3.5776 -4.3078 0.3242 H 0 0 0 0 0 0 5.4422 -2.0976 -0.6751 H 0 0 0 0 0 0 5.6909 -3.0917 0.7397 H 0 0 0 0 0 0 4.7865 -0.8524 1.3540 H 0 0 0 0 0 0 3.6995 -2.1309 1.8369 H 0 0 0 0 0 0 -5.0722 1.6694 1.2705 H 0 0 0 0 0 0 -6.4116 0.5024 1.3988 H 0 0 0 0 0 0 -4.9238 0.2436 2.3422 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 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 12 1 0 0 0 4 5 2 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 20 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 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 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 M END > ZINC00017499 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -33.8572 > 8.95513e-05 > 1 $$$$ ZINC04617756 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.5738 1.3643 1.0893 C 0 0 0 0 0 0 -0.6304 0.5288 0.6880 C 0 0 0 0 0 0 -1.9067 0.9642 0.7630 C 0 0 0 0 0 0 -2.8043 -0.1179 0.3697 C 0 0 0 0 0 0 -4.2074 -0.1476 0.2743 C 0 0 0 0 0 0 -4.8221 -1.3553 -0.1210 C 0 0 0 0 0 0 -4.0381 -2.4958 -0.4178 C 0 0 0 0 0 0 -2.6285 -2.4471 -0.3298 C 0 0 0 0 0 0 -2.0307 -1.2369 0.0715 C 0 0 0 0 0 0 -0.6251 -0.8615 0.2233 C 0 0 0 0 0 0 0.4114 -1.6842 -0.0543 C 0 0 0 0 0 0 1.8431 -1.3684 -0.1242 C 0 0 0 0 0 0 2.3115 -0.3019 -0.9208 C 0 0 0 0 0 0 3.6879 -0.0149 -0.9945 C 0 0 0 0 0 0 4.6108 -0.8048 -0.2783 C 0 0 0 0 0 0 4.1503 -1.8852 0.4982 C 0 0 0 0 0 0 2.7720 -2.1678 0.5726 C 0 0 0 0 0 0 6.3467 -0.4743 -0.3397 S 0 0 0 0 0 0 6.5553 1.2423 -0.8876 C 0 0 0 0 0 0 -6.1711 -1.4347 -0.2136 F 0 0 0 0 0 0 -2.4259 2.3388 1.1561 C 0 0 0 0 0 0 -2.8384 3.1747 -0.0480 C 0 0 0 0 0 0 -1.9251 3.7165 -0.7073 O 0 0 0 0 0 0 -4.0637 3.2583 -0.2801 O 0 5 0 0 0 0 0.9048 1.9702 0.2457 H 0 0 0 0 0 0 0.3281 2.0386 1.9075 H 0 0 0 0 0 0 1.3967 0.7445 1.4383 H 0 0 0 0 0 0 -4.7916 0.7379 0.4847 H 0 0 0 0 0 0 -4.5289 -3.4072 -0.7226 H 0 0 0 0 0 0 -2.0327 -3.3134 -0.5707 H 0 0 0 0 0 0 0.1719 -2.6802 -0.3920 H 0 0 0 0 0 0 1.6074 0.3073 -1.4714 H 0 0 0 0 0 0 4.0129 0.8114 -1.6061 H 0 0 0 0 0 0 4.8556 -2.4948 1.0428 H 0 0 0 0 0 0 2.4273 -2.9946 1.1758 H 0 0 0 0 0 0 6.2384 1.3588 -1.9239 H 0 0 0 0 0 0 5.9699 1.9165 -0.2617 H 0 0 0 0 0 0 7.6037 1.5316 -0.8182 H 0 0 0 0 0 0 -3.2598 2.2382 1.8494 H 0 0 0 0 0 0 -1.6604 2.9076 1.6778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 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 20 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 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 1 24 -1 M END > ZINC04617756 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 14.4745 > 8.454e-05 > 1 $$$$ ZINC03814781 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.8976 2.8917 0.3743 C 0 0 0 0 0 0 1.4400 1.5002 0.2678 C 0 0 0 0 0 0 2.4658 1.0520 -0.5291 C 0 0 0 0 0 0 2.6224 -0.3438 -0.2458 C 0 0 0 0 0 0 3.4891 -1.3588 -0.7130 C 0 0 0 0 0 0 3.4010 -2.6903 -0.2569 C 0 0 0 0 0 0 2.4160 -3.0231 0.7051 C 0 0 0 0 0 0 1.5458 -2.0339 1.1989 C 0 0 0 0 0 0 1.6524 -0.7096 0.7280 C 0 0 0 0 0 0 0.9439 0.4450 1.0347 N 0 0 0 0 0 0 -0.1300 0.5428 2.0109 C 0 0 0 0 0 0 -1.5045 0.5216 1.3580 C 0 0 0 0 0 0 -2.4165 1.5720 1.5964 C 0 0 0 0 0 0 -3.6914 1.5535 0.9971 C 0 0 0 0 0 0 -4.0606 0.4853 0.1582 C 0 0 0 0 0 0 -3.1548 -0.5643 -0.0837 C 0 0 0 0 0 0 -1.8801 -0.5473 0.5154 C 0 0 0 0 0 0 -5.8916 0.4569 -0.6937 Br 0 0 0 0 0 0 4.2935 -3.5931 -0.7915 O 0 0 0 0 0 0 4.3201 -4.9068 -0.2564 C 0 0 0 0 0 0 3.2793 1.8621 -1.5042 C 0 0 0 0 0 0 4.3717 2.6024 -0.7350 C 0 0 0 0 0 0 4.0792 3.7271 -0.2713 O 0 0 0 0 0 0 5.4833 2.0384 -0.6424 O 0 5 0 0 0 0 -0.1739 2.9145 0.1823 H 0 0 0 0 0 0 1.0880 3.3047 1.3643 H 0 0 0 0 0 0 1.3752 3.5594 -0.3425 H 0 0 0 0 0 0 4.2499 -1.0836 -1.4285 H 0 0 0 0 0 0 2.3127 -4.0286 1.0814 H 0 0 0 0 0 0 0.8026 -2.2893 1.9355 H 0 0 0 0 0 0 -0.0530 -0.2815 2.7191 H 0 0 0 0 0 0 0.0100 1.4547 2.5920 H 0 0 0 0 0 0 -2.1381 2.3990 2.2335 H 0 0 0 0 0 0 -4.3869 2.3595 1.1766 H 0 0 0 0 0 0 -3.4371 -1.3793 -0.7330 H 0 0 0 0 0 0 -1.1856 -1.3509 0.3167 H 0 0 0 0 0 0 3.3819 -5.4305 -0.4428 H 0 0 0 0 0 0 5.1161 -5.4739 -0.7385 H 0 0 0 0 0 0 4.5244 -4.8964 0.8151 H 0 0 0 0 0 0 2.6651 2.5832 -2.0410 H 0 0 0 0 0 0 3.7472 1.2258 -2.2541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 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 19 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 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 1 24 -1 M END > ZINC03814781 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > -1.26773 > 6.17989e-05 > 1 $$$$ ZINC01546537 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.1907 -5.1845 -0.4518 C 0 0 0 0 0 0 3.8439 -3.9478 0.3849 C 0 0 0 0 0 0 2.4912 -3.3341 -0.0058 C 0 0 0 0 0 0 2.1414 -2.0937 0.8285 C 0 0 0 0 0 0 0.8378 -1.4738 0.4317 C 0 0 0 0 0 0 -0.3957 -1.7323 0.9755 C 0 0 0 0 0 0 -1.3398 -0.9167 0.2822 C 0 0 0 0 0 0 -0.6200 -0.1757 -0.7055 C 0 0 0 0 0 0 0.7144 -0.5351 -0.5979 N 0 0 0 0 0 0 1.7893 -0.0042 -1.4261 C 0 0 0 0 0 0 2.5636 1.0920 -0.7118 C 0 0 0 0 0 0 1.9089 2.2763 -0.3096 C 0 0 0 0 0 0 2.6252 3.2929 0.3523 C 0 0 0 0 0 0 3.9991 3.1329 0.6110 C 0 0 0 0 0 0 4.6581 1.9574 0.2052 C 0 0 0 0 0 0 3.9437 0.9395 -0.4571 C 0 0 0 0 0 0 4.6874 4.1089 1.2475 F 0 0 0 0 0 0 -1.1832 0.7139 -1.5801 N 0 0 0 0 0 0 -2.5244 0.8351 -1.4052 C 0 0 0 0 0 0 -3.2404 0.1021 -0.4253 C 0 0 0 0 0 0 -2.6631 -0.7886 0.4235 N 0 0 0 0 0 0 -5.0117 0.3267 -0.2531 S 0 0 0 0 0 0 -5.2829 0.8425 1.0956 O 0 0 0 0 0 0 -5.5055 1.0492 -1.4337 O 0 0 0 0 0 0 -5.6707 -1.3671 -0.3324 C 0 0 0 0 0 0 5.1540 -5.5990 -0.1527 H 0 0 0 0 0 0 3.4420 -5.9679 -0.3295 H 0 0 0 0 0 0 4.2508 -4.9412 -1.5131 H 0 0 0 0 0 0 4.6330 -3.2034 0.2685 H 0 0 0 0 0 0 3.8324 -4.2208 1.4411 H 0 0 0 0 0 0 1.7027 -4.0787 0.1134 H 0 0 0 0 0 0 2.5049 -3.0729 -1.0641 H 0 0 0 0 0 0 2.9428 -1.3595 0.7607 H 0 0 0 0 0 0 2.0975 -2.3715 1.8824 H 0 0 0 0 0 0 -0.6327 -2.4095 1.7810 H 0 0 0 0 0 0 2.4507 -0.8177 -1.7224 H 0 0 0 0 0 0 1.3697 0.4002 -2.3486 H 0 0 0 0 0 0 0.8550 2.4098 -0.5085 H 0 0 0 0 0 0 2.1241 4.1980 0.6620 H 0 0 0 0 0 0 5.7134 1.8426 0.4035 H 0 0 0 0 0 0 4.4614 0.0430 -0.7658 H 0 0 0 0 0 0 -3.0435 1.5303 -2.0511 H 0 0 0 0 0 0 -5.2380 -1.9376 0.4867 H 0 0 0 0 0 0 -6.7516 -1.3184 -0.2295 H 0 0 0 0 0 0 -5.3955 -1.8051 -1.2881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 21 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 18 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 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 > ZINC01546537 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 9.32975 > 8.70628e-05 > 1 $$$$ ZINC03801048 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.4543 2.1857 -0.0836 C 0 0 0 0 0 0 0.3450 0.9110 -0.1218 C 0 0 0 0 0 0 1.5987 0.7996 -0.6720 C 0 0 0 0 0 0 2.0776 -0.5068 -0.3505 C 0 0 0 0 0 0 3.2914 -1.1913 -0.5891 C 0 0 0 0 0 0 3.5012 -2.5188 -0.1657 C 0 0 0 0 0 0 2.4623 -3.1877 0.5242 C 0 0 0 0 0 0 1.2465 -2.5294 0.7827 C 0 0 0 0 0 0 1.0541 -1.1965 0.3557 C 0 0 0 0 0 0 -0.0327 -0.3250 0.4475 N 0 0 0 0 0 0 -1.3233 -0.5918 1.0479 C 0 0 0 0 0 0 -1.3966 -1.4706 1.9087 O 0 0 0 0 0 0 -2.5731 0.1255 0.6165 C 0 0 0 0 0 0 -2.8964 0.2458 -0.7542 C 0 0 0 0 0 0 -4.0895 0.8831 -1.1503 C 0 0 0 0 0 0 -4.9758 1.3862 -0.1788 C 0 0 0 0 0 0 -4.6714 1.2482 1.1890 C 0 0 0 0 0 0 -3.4778 0.6120 1.5856 C 0 0 0 0 0 0 -6.4389 2.1607 -0.6634 Cl 0 0 0 0 0 0 4.7214 -3.0857 -0.4606 O 0 0 0 0 0 0 5.0235 -4.3531 0.1005 C 0 0 0 0 0 0 2.3555 1.8561 -1.4340 C 0 0 0 0 0 0 3.2576 2.6107 -0.4613 C 0 0 0 0 0 0 2.7466 3.5684 0.1599 O 0 0 0 0 0 0 4.4426 2.2245 -0.3733 O 0 5 0 0 0 0 -1.1168 2.2707 -0.9431 H 0 0 0 0 0 0 -1.0315 2.2864 0.8339 H 0 0 0 0 0 0 0.2057 3.0533 -0.1078 H 0 0 0 0 0 0 4.0838 -0.6515 -1.0891 H 0 0 0 0 0 0 2.5754 -4.2039 0.8675 H 0 0 0 0 0 0 0.4632 -3.0451 1.3159 H 0 0 0 0 0 0 -2.2200 -0.1418 -1.5038 H 0 0 0 0 0 0 -4.3258 0.9851 -2.1993 H 0 0 0 0 0 0 -5.3555 1.6276 1.9336 H 0 0 0 0 0 0 -3.2499 0.4980 2.6364 H 0 0 0 0 0 0 6.0465 -4.6251 -0.1588 H 0 0 0 0 0 0 4.9526 -4.3342 1.1889 H 0 0 0 0 0 0 4.3656 -5.1286 -0.2933 H 0 0 0 0 0 0 1.6884 2.5624 -1.9256 H 0 0 0 0 0 0 2.9729 1.4106 -2.2132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC03801048 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 19.6437 > 8.03937e-05 > 1 $$$$ ZINC04617754 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.3479 -1.4841 2.2469 C 0 0 0 0 0 0 3.0746 -1.7194 0.5977 S 0 0 0 0 0 0 3.1262 -3.1551 0.3013 O 0 0 0 0 0 0 4.2610 -0.8653 0.4618 O 0 0 0 0 0 0 1.8766 -1.0797 -0.4506 N 0 0 0 0 0 0 1.3971 0.1700 -0.5932 C 0 0 0 0 0 0 2.0419 1.2950 -0.0187 C 0 0 0 0 0 0 1.4857 2.5703 -0.2227 C 0 0 0 0 0 0 0.3284 2.7355 -0.9727 C 0 0 0 0 0 0 -0.3311 1.6419 -1.5549 C 0 0 0 0 0 0 0.2107 0.3537 -1.3555 C 0 0 0 0 0 0 -0.6209 -1.0363 -2.0646 S 0 0 0 0 0 0 -1.9039 -1.2709 -0.8778 C 0 0 0 0 0 0 -3.1620 -0.6742 -1.0936 C 0 0 0 0 0 0 -4.1938 -0.8494 -0.1503 C 0 0 0 0 0 0 -3.9673 -1.6219 1.0050 C 0 0 0 0 0 0 -2.7111 -2.2200 1.2195 C 0 0 0 0 0 0 -1.6774 -2.0463 0.2799 C 0 0 0 0 0 0 -0.4702 -2.6205 0.4994 F 0 0 0 0 0 0 -4.9582 -1.7876 1.9109 F 0 0 0 0 0 0 -0.0286 4.1519 -1.0315 C 0 0 0 0 0 0 -0.9980 4.6593 -1.5897 O 0 0 0 0 0 0 1.0226 4.9429 -0.2495 C 0 0 0 0 0 0 2.0197 3.8857 0.2885 C 0 0 0 0 0 0 1.4042 -2.0232 2.2923 H 0 0 0 0 0 0 3.0401 -1.8913 2.9809 H 0 0 0 0 0 0 2.1955 -0.4237 2.4274 H 0 0 0 0 0 0 1.3799 -1.7812 -0.9841 H 0 0 0 0 0 0 2.9517 1.1982 0.5542 H 0 0 0 0 0 0 -1.2281 1.7895 -2.1386 H 0 0 0 0 0 0 -3.3358 -0.0836 -1.9813 H 0 0 0 0 0 0 -5.1605 -0.3941 -0.3099 H 0 0 0 0 0 0 -2.5408 -2.8129 2.1051 H 0 0 0 0 0 0 1.5125 5.6556 -0.9125 H 0 0 0 0 0 0 0.5436 5.4936 0.5596 H 0 0 0 0 0 0 2.0533 3.8844 1.3784 H 0 0 0 0 0 0 3.0281 4.0573 -0.0901 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 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC04617754 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > -48.1372 > 0.000135908 > 1 $$$$ ZINC03814809 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.4151 3.9926 0.2150 C 0 0 0 0 0 0 -0.4986 2.4754 -0.1778 S 0 0 0 0 0 0 0.9118 2.6467 0.1891 O 0 0 0 0 0 0 -0.8916 2.0037 -1.5108 O 0 0 0 0 0 0 -1.1226 1.3537 0.9564 N 0 0 0 0 0 0 -1.7114 0.1822 0.6642 C 0 0 0 0 0 0 -2.9276 0.1514 -0.0588 C 0 0 0 0 0 0 -3.5075 -1.0980 -0.3425 C 0 0 0 0 0 0 -2.9062 -2.2790 0.0778 C 0 0 0 0 0 0 -1.7000 -2.2756 0.7978 C 0 0 0 0 0 0 -1.1017 -1.0297 1.0864 C 0 0 0 0 0 0 0.4368 -0.9930 1.9615 S 0 0 0 0 0 0 1.5844 -0.5296 0.6892 C 0 0 0 0 0 0 2.7701 0.1707 0.9977 C 0 0 0 0 0 0 3.6008 0.5572 -0.0698 C 0 0 0 0 0 0 3.2241 0.2254 -1.3839 C 0 0 0 0 0 0 2.0237 -0.4838 -1.5769 C 0 0 0 0 0 0 1.2220 -0.8707 -0.5639 N 0 0 0 0 0 0 4.2120 0.6766 -2.7246 Cl 0 0 0 0 0 0 3.1976 0.5847 2.6211 Cl 0 0 0 0 0 0 -3.7061 -3.4243 -0.3534 C 0 0 0 0 0 0 -3.4855 -4.6160 -0.1525 O 0 0 0 0 0 0 -4.9201 -2.8974 -1.1222 C 0 0 0 0 0 0 -4.7821 -1.3543 -1.1074 C 0 0 0 0 0 0 -1.2144 4.2771 1.2453 H 0 0 0 0 0 0 -1.0767 4.7780 -0.4580 H 0 0 0 0 0 0 -2.4772 3.8127 0.0669 H 0 0 0 0 0 0 -0.4378 1.2115 1.6853 H 0 0 0 0 0 0 -3.3946 1.0645 -0.3976 H 0 0 0 0 0 0 -1.2400 -3.2029 1.1072 H 0 0 0 0 0 0 4.5122 1.1049 0.1168 H 0 0 0 0 0 0 1.7024 -0.7579 -2.5710 H 0 0 0 0 0 0 -4.9094 -3.2918 -2.1379 H 0 0 0 0 0 0 -5.8364 -3.2246 -0.6316 H 0 0 0 0 0 0 -5.6273 -0.8812 -0.6066 H 0 0 0 0 0 0 -4.7043 -0.9500 -2.1174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC03814809 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > -67.6188 > 7.99944e-05 > 1 $$$$ ZINC00537736 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.7967 -1.7197 -2.1528 C 0 0 0 0 0 0 -3.0630 -2.0086 -0.3768 S 0 0 0 0 0 0 -2.9113 -3.4419 -0.1036 O 0 0 0 0 0 0 -4.2425 -1.2583 0.0701 O 0 0 0 0 0 0 -1.6986 -1.2688 0.3556 N 0 0 0 0 0 0 -1.2895 0.0130 0.3683 C 0 0 0 0 0 0 -2.1041 1.0728 -0.1041 C 0 0 0 0 0 0 -1.6014 2.3846 -0.0486 C 0 0 0 0 0 0 -0.3353 2.6454 0.4603 C 0 0 0 0 0 0 0.4902 1.6148 0.9376 C 0 0 0 0 0 0 0.0047 0.2878 0.8836 C 0 0 0 0 0 0 0.7832 -0.7448 1.3415 O 0 0 0 0 0 0 1.8729 -1.0761 0.5797 C 0 0 0 0 0 0 1.7115 -1.8436 -0.5935 C 0 0 0 0 0 0 2.8346 -2.1890 -1.3708 C 0 0 0 0 0 0 4.1197 -1.7715 -0.9756 C 0 0 0 0 0 0 4.2844 -1.0109 0.1971 C 0 0 0 0 0 0 3.1639 -0.6652 0.9757 C 0 0 0 0 0 0 3.3285 0.0680 2.1024 F 0 0 0 0 0 0 5.1965 -2.1033 -1.7247 F 0 0 0 0 0 0 -0.0659 4.0822 0.4109 C 0 0 0 0 0 0 0.9546 4.6697 0.7604 O 0 0 0 0 0 0 -1.2947 4.7789 -0.1781 C 0 0 0 0 0 0 -2.3062 3.6457 -0.4835 C 0 0 0 0 0 0 -1.8558 -2.1751 -2.4509 H 0 0 0 0 0 0 -3.6174 -2.1858 -2.6947 H 0 0 0 0 0 0 -2.7870 -0.6515 -2.3516 H 0 0 0 0 0 0 -1.1573 -1.8883 0.9407 H 0 0 0 0 0 0 -3.1002 0.8989 -0.4829 H 0 0 0 0 0 0 1.4685 1.8376 1.3395 H 0 0 0 0 0 0 0.7272 -2.1674 -0.8968 H 0 0 0 0 0 0 2.7161 -2.7757 -2.2701 H 0 0 0 0 0 0 5.2701 -0.6924 0.5005 H 0 0 0 0 0 0 -1.6941 5.4896 0.5450 H 0 0 0 0 0 0 -1.0132 5.3218 -1.0800 H 0 0 0 0 0 0 -2.5472 3.5995 -1.5460 H 0 0 0 0 0 0 -3.2324 3.7743 0.0780 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 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC00537736 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > -39.6617 > 0.000109297 > 1 $$$$ ZINC00601817 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -5.4412 -1.4759 1.3233 C 0 0 0 0 0 0 -4.9316 -0.4617 -0.0997 S 0 0 0 0 0 0 -5.3034 0.9280 0.1986 O 0 0 0 0 0 0 -5.4370 -1.1229 -1.3106 O 0 0 0 0 0 0 -3.1452 -0.5774 -0.1011 C 0 0 0 0 0 0 -2.5125 -1.6138 -0.8112 C 0 0 0 0 0 0 -1.1075 -1.7225 -0.7819 C 0 0 0 0 0 0 -0.3232 -0.8081 -0.0398 C 0 0 0 0 0 0 -0.9813 0.2184 0.6778 C 0 0 0 0 0 0 -2.3854 0.3351 0.6525 C 0 0 0 0 0 0 1.1478 -0.9181 -0.0205 C 0 0 0 0 0 0 2.1375 0.1194 -0.0046 C 0 0 0 0 0 0 3.3773 -0.4227 0.0328 N 0 0 0 0 0 0 3.5018 -1.7792 0.0449 C 0 0 0 0 0 0 1.9065 -2.5370 0.0120 S 0 0 0 0 0 0 4.7740 -2.0572 0.0738 N 0 0 0 0 0 0 5.3814 -0.8235 0.0674 C 0 0 0 0 0 0 4.5569 0.2245 0.0419 N 0 0 0 0 0 0 1.9515 1.5851 -0.0474 C 0 0 0 0 0 0 1.1511 2.1668 -1.0559 C 0 0 0 0 0 0 0.9354 3.5581 -1.0967 C 0 0 0 0 0 0 1.5215 4.3893 -0.1245 C 0 0 0 0 0 0 2.3219 3.8253 0.8861 C 0 0 0 0 0 0 2.5317 2.4331 0.9232 C 0 0 0 0 0 0 -5.0071 -1.0580 2.2287 H 0 0 0 0 0 0 -6.5271 -1.4502 1.3847 H 0 0 0 0 0 0 -5.1008 -2.4973 1.1697 H 0 0 0 0 0 0 -3.1082 -2.3112 -1.3830 H 0 0 0 0 0 0 -0.6344 -2.5135 -1.3462 H 0 0 0 0 0 0 -0.4091 0.9300 1.2563 H 0 0 0 0 0 0 -2.8830 1.1241 1.1985 H 0 0 0 0 0 0 6.4548 -0.6994 0.0832 H 0 0 0 0 0 0 0.6933 1.5391 -1.8069 H 0 0 0 0 0 0 0.3207 3.9871 -1.8749 H 0 0 0 0 0 0 1.3600 5.4574 -0.1555 H 0 0 0 0 0 0 2.7782 4.4597 1.6321 H 0 0 0 0 0 0 3.1511 2.0102 1.7012 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 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 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 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 18 1 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 17 18 2 0 0 0 17 32 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC00601817 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 5.1175 > 8.04814e-05 > 1 $$$$ ZINC00601816 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -4.9892 -2.1577 1.2649 C 0 0 0 0 0 0 -4.7053 -0.8134 0.0709 S 0 0 0 0 0 0 -5.1540 -1.2961 -1.2424 O 0 0 0 0 0 0 -5.2769 0.4106 0.6484 O 0 0 0 0 0 0 -2.9242 -0.6376 0.0276 C 0 0 0 0 0 0 -2.2829 0.1878 0.9696 C 0 0 0 0 0 0 -0.8783 0.2965 0.9575 C 0 0 0 0 0 0 -0.1103 -0.4203 0.0131 C 0 0 0 0 0 0 -0.7677 -1.2508 -0.9229 C 0 0 0 0 0 0 -2.1721 -1.3663 -0.9130 C 0 0 0 0 0 0 1.3424 -0.2850 0.0015 C 0 0 0 0 0 0 2.1717 0.8175 -0.0448 C 0 0 0 0 0 0 3.5153 0.4335 0.0051 N 0 0 0 0 0 0 3.4644 -0.8652 0.0713 C 0 0 0 0 0 0 2.1866 -1.3855 0.0809 N 0 0 0 0 0 0 2.0524 -2.7420 0.1676 C 0 0 0 0 0 0 3.2345 -3.4327 0.2237 C 0 0 0 0 0 0 4.5361 -2.2597 0.1680 S 0 0 0 0 0 0 1.8334 2.2441 -0.1407 C 0 0 0 0 0 0 0.6875 2.6704 -0.8481 C 0 0 0 0 0 0 0.3600 4.0384 -0.9261 C 0 0 0 0 0 0 1.1798 4.9955 -0.2988 C 0 0 0 0 0 0 2.3276 4.5824 0.4038 C 0 0 0 0 0 0 2.6516 3.2134 0.4810 C 0 0 0 0 0 0 -4.5021 -3.0602 0.9037 H 0 0 0 0 0 0 -4.5863 -1.8624 2.2310 H 0 0 0 0 0 0 -6.0624 -2.3184 1.3426 H 0 0 0 0 0 0 -2.8722 0.7413 1.6868 H 0 0 0 0 0 0 -0.3890 0.9436 1.6726 H 0 0 0 0 0 0 -0.1977 -1.7921 -1.6648 H 0 0 0 0 0 0 -2.6790 -1.9953 -1.6310 H 0 0 0 0 0 0 1.0611 -3.1690 0.1905 H 0 0 0 0 0 0 3.4349 -4.4935 0.2944 H 0 0 0 0 0 0 0.0553 1.9471 -1.3412 H 0 0 0 0 0 0 -0.5192 4.3523 -1.4700 H 0 0 0 0 0 0 0.9305 6.0451 -0.3595 H 0 0 0 0 0 0 2.9616 5.3140 0.8832 H 0 0 0 0 0 0 3.5345 2.9032 1.0214 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 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 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 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 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 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00601816 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -0.508571 > 9.58499e-05 > 1 $$$$ ZINC03814816 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -5.4457 -1.5088 1.5904 C 0 0 0 0 0 0 -5.0397 -0.6110 0.0600 S 0 0 0 0 0 0 -5.5457 -1.4119 -1.0632 O 0 0 0 0 0 0 -5.4823 0.7787 0.2392 O 0 0 0 0 0 0 -3.2506 -0.6315 0.0074 C 0 0 0 0 0 0 -2.5226 0.4035 0.6237 C 0 0 0 0 0 0 -1.1137 0.3625 0.6195 C 0 0 0 0 0 0 -0.4274 -0.7118 0.0080 C 0 0 0 0 0 0 -1.1740 -1.7499 -0.5958 C 0 0 0 0 0 0 -2.5832 -1.7144 -0.5949 C 0 0 0 0 0 0 1.0413 -0.7539 -0.0065 C 0 0 0 0 0 0 1.9541 0.2799 -0.0398 C 0 0 0 0 0 0 3.2048 -0.3226 -0.0330 N 0 0 0 0 0 0 4.5074 0.0847 -0.0665 C 0 0 0 0 0 0 5.4263 -0.9313 -0.0375 C 0 0 0 0 0 0 4.5412 -2.4435 0.0287 S 0 0 0 0 0 0 2.9544 -1.6784 0.0136 C 0 0 0 0 0 0 1.6907 -1.9918 0.0281 N 0 0 0 0 0 0 1.7999 1.7287 -0.1055 C 0 0 0 0 0 0 1.0406 2.3150 -1.1405 C 0 0 0 0 0 0 0.8810 3.7124 -1.2075 C 0 0 0 0 0 0 1.4804 4.5371 -0.2370 C 0 0 0 0 0 0 2.2370 3.9611 0.8010 C 0 0 0 0 0 0 2.3944 2.5632 0.8662 C 0 0 0 0 0 0 -5.0502 -2.5196 1.5212 H 0 0 0 0 0 0 -5.0065 -0.9827 2.4347 H 0 0 0 0 0 0 -6.5286 -1.5370 1.6893 H 0 0 0 0 0 0 -3.0482 1.2245 1.0900 H 0 0 0 0 0 0 -0.5603 1.1603 1.0930 H 0 0 0 0 0 0 -0.6611 -2.5779 -1.0646 H 0 0 0 0 0 0 -3.1546 -2.5065 -1.0573 H 0 0 0 0 0 0 4.7201 1.1428 -0.1194 H 0 0 0 0 0 0 6.5077 -0.9099 -0.0548 H 0 0 0 0 0 0 0.5731 1.6904 -1.8887 H 0 0 0 0 0 0 0.2959 4.1503 -2.0033 H 0 0 0 0 0 0 1.3562 5.6094 -0.2870 H 0 0 0 0 0 0 2.6922 4.5920 1.5507 H 0 0 0 0 0 0 2.9669 2.1325 1.6752 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 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 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 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03814816 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -1.65946 > 5.74586e-05 > 1 $$$$ ZINC03814778 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 5.0515 2.1228 0.9359 C 0 0 0 0 0 0 4.6657 0.6665 -0.0856 S 0 0 0 0 0 0 5.1633 -0.5153 0.6317 O 0 0 0 0 0 0 5.1264 0.9547 -1.4507 O 0 0 0 0 0 0 2.8770 0.6051 -0.0975 C 0 0 0 0 0 0 2.1610 1.3257 -1.0707 C 0 0 0 0 0 0 0.7520 1.3075 -1.0529 C 0 0 0 0 0 0 0.0477 0.5843 -0.0618 C 0 0 0 0 0 0 0.7865 -0.1283 0.9106 C 0 0 0 0 0 0 2.1957 -0.1166 0.8999 C 0 0 0 0 0 0 -1.4296 0.5413 -0.0436 C 0 0 0 0 0 0 -2.3029 -0.5947 -0.0091 C 0 0 0 0 0 0 -4.0181 -0.0918 0.0405 S 0 0 0 0 0 0 -3.5129 1.6009 0.0182 C 0 0 0 0 0 0 -2.1538 1.6842 -0.0256 N 0 0 0 0 0 0 -1.6916 2.9483 -0.0260 N 0 0 0 0 0 0 -2.8527 3.6043 0.0087 C 0 0 0 0 0 0 -3.9796 2.8170 0.0356 N 0 0 0 0 0 0 -1.9682 -2.0307 -0.0243 C 0 0 0 0 0 0 -0.8942 -2.5162 -0.8043 C 0 0 0 0 0 0 -0.5646 -3.8853 -0.8116 C 0 0 0 0 0 0 -1.3097 -4.7924 -0.0366 C 0 0 0 0 0 0 -2.3832 -4.3257 0.7435 C 0 0 0 0 0 0 -2.7079 -2.9551 0.7480 C 0 0 0 0 0 0 4.6433 1.9731 1.9327 H 0 0 0 0 0 0 6.1334 2.2240 0.9866 H 0 0 0 0 0 0 4.6155 3.0047 0.4721 H 0 0 0 0 0 0 2.6959 1.8825 -1.8269 H 0 0 0 0 0 0 0.2040 1.8598 -1.8034 H 0 0 0 0 0 0 0.2671 -0.6939 1.6714 H 0 0 0 0 0 0 2.7578 -0.6628 1.6441 H 0 0 0 0 0 0 -2.8933 4.6841 0.0164 H 0 0 0 0 0 0 -0.3127 -1.8372 -1.4110 H 0 0 0 0 0 0 0.2603 -4.2389 -1.4135 H 0 0 0 0 0 0 -1.0584 -5.8435 -0.0412 H 0 0 0 0 0 0 -2.9578 -5.0191 1.3406 H 0 0 0 0 0 0 -3.5316 -2.6169 1.3598 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 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 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 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03814778 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 4.31087 > 0.000111968 > 1 $$$$ ZINC03814812 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.1360 4.1267 -0.2271 C 0 0 0 0 0 0 3.6402 2.7222 -0.1425 C 0 0 0 0 0 0 2.3585 2.2418 -0.1090 C 0 0 0 0 0 0 2.2573 0.8829 -0.0295 N 0 0 0 0 0 0 1.2352 -0.0562 0.0304 C 0 0 0 0 0 0 1.8601 -1.2854 0.0801 C 0 0 0 0 0 0 3.2505 -1.1388 0.0556 N 0 0 0 0 0 0 3.4254 0.1502 -0.0042 C 0 0 0 0 0 0 4.7204 1.3415 -0.0739 S 0 0 0 0 0 0 1.2774 -2.6318 0.1588 C 0 0 0 0 0 0 0.0626 -2.8555 0.8438 C 0 0 0 0 0 0 -0.4978 -4.1466 0.9075 C 0 0 0 0 0 0 0.1544 -5.2286 0.2865 C 0 0 0 0 0 0 1.3679 -5.0176 -0.3950 C 0 0 0 0 0 0 1.9257 -3.7254 -0.4569 C 0 0 0 0 0 0 -0.1698 0.3318 0.0004 C 0 0 0 0 0 0 -1.0270 -0.1953 -0.9906 C 0 0 0 0 0 0 -2.3869 0.1709 -1.0286 C 0 0 0 0 0 0 -2.8905 1.0730 -0.0732 C 0 0 0 0 0 0 -2.0517 1.5945 0.9296 C 0 0 0 0 0 0 -0.6922 1.2258 0.9623 C 0 0 0 0 0 0 -4.6283 1.5013 -0.0874 S 0 0 0 0 0 0 -5.1317 1.3430 -1.4586 O 0 0 0 0 0 0 -4.7937 2.7776 0.6217 O 0 0 0 0 0 0 -5.4112 0.2109 0.9300 C 0 0 0 0 0 0 4.7796 4.3620 0.6211 H 0 0 0 0 0 0 4.7145 4.2786 -1.1388 H 0 0 0 0 0 0 3.3109 4.8394 -0.2303 H 0 0 0 0 0 0 1.4557 2.8323 -0.1464 H 0 0 0 0 0 0 -0.4410 -2.0348 1.3319 H 0 0 0 0 0 0 -1.4259 -4.3072 1.4363 H 0 0 0 0 0 0 -0.2727 -6.2199 0.3359 H 0 0 0 0 0 0 1.8739 -5.8458 -0.8697 H 0 0 0 0 0 0 2.8581 -3.5705 -0.9808 H 0 0 0 0 0 0 -0.6412 -0.8869 -1.7270 H 0 0 0 0 0 0 -3.0444 -0.2292 -1.7873 H 0 0 0 0 0 0 -2.4563 2.2767 1.6638 H 0 0 0 0 0 0 -0.0533 1.6261 1.7369 H 0 0 0 0 0 0 -5.2280 -0.7586 0.4725 H 0 0 0 0 0 0 -4.9916 0.2480 1.9326 H 0 0 0 0 0 0 -6.4801 0.4103 0.9652 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 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 8 9 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 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 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 2 0 0 0 22 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03814812 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -2.79049 > 7.62783e-05 > 1 $$$$ ZINC03814815 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 6.6746 -0.6665 -0.0240 C 0 0 0 0 0 0 5.1859 -0.7609 -0.0053 C 0 0 0 0 0 0 4.2407 0.2288 -0.0468 C 0 0 0 0 0 0 2.9488 -0.2100 -0.0132 N 0 0 0 0 0 0 1.6834 0.3615 -0.0296 C 0 0 0 0 0 0 0.7959 -0.6940 0.0110 C 0 0 0 0 0 0 1.4755 -1.9150 0.0594 N 0 0 0 0 0 0 2.7316 -1.5706 0.0457 C 0 0 0 0 0 0 4.3369 -2.2943 0.0732 S 0 0 0 0 0 0 -0.6735 -0.6877 0.0205 C 0 0 0 0 0 0 -1.3924 -1.7498 -0.5752 C 0 0 0 0 0 0 -2.8020 -1.7487 -0.5793 C 0 0 0 0 0 0 -3.4977 -0.6764 0.0097 C 0 0 0 0 0 0 -2.7974 0.3822 0.6180 C 0 0 0 0 0 0 -1.3879 0.3755 0.6188 C 0 0 0 0 0 0 -5.2869 -0.6991 0.0560 S 0 0 0 0 0 0 -5.7690 -1.5233 -1.0608 O 0 0 0 0 0 0 -5.7638 0.6812 0.2196 O 0 0 0 0 0 0 -5.6767 -1.5912 1.5940 C 0 0 0 0 0 0 1.4944 1.8053 -0.1101 C 0 0 0 0 0 0 2.0667 2.6635 0.8543 C 0 0 0 0 0 0 1.8763 4.0566 0.7745 C 0 0 0 0 0 0 1.1088 4.6038 -0.2710 C 0 0 0 0 0 0 0.5313 3.7553 -1.2342 C 0 0 0 0 0 0 0.7239 2.3629 -1.1526 C 0 0 0 0 0 0 7.1040 -1.1409 0.8589 H 0 0 0 0 0 0 7.0827 -1.1647 -0.9040 H 0 0 0 0 0 0 7.0061 0.3719 -0.0421 H 0 0 0 0 0 0 4.4277 1.2904 -0.1090 H 0 0 0 0 0 0 -0.8579 -2.5697 -1.0340 H 0 0 0 0 0 0 -3.3524 -2.5591 -1.0355 H 0 0 0 0 0 0 -3.3445 1.1948 1.0743 H 0 0 0 0 0 0 -0.8559 1.1914 1.0861 H 0 0 0 0 0 0 -5.2565 -2.5927 1.5364 H 0 0 0 0 0 0 -5.2536 -1.0461 2.4346 H 0 0 0 0 0 0 -6.7589 -1.6448 1.6894 H 0 0 0 0 0 0 2.6474 2.2552 1.6691 H 0 0 0 0 0 0 2.3147 4.7058 1.5186 H 0 0 0 0 0 0 0.9593 5.6723 -0.3322 H 0 0 0 0 0 0 -0.0621 4.1712 -2.0357 H 0 0 0 0 0 0 0.2731 1.7199 -1.8955 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 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 8 9 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 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03814815 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -3.42903 > 0.00014713 > 1 $$$$ ZINC00838696 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.0330 -3.4014 0.3413 C 0 0 0 0 0 0 2.2631 -2.5430 0.2752 C 0 0 0 0 0 0 3.5155 -3.0969 0.3636 C 0 0 0 0 0 0 4.7062 -1.8190 0.2736 S 0 0 0 0 0 0 3.5137 -0.5413 0.1163 C 0 0 0 0 0 0 2.2853 -1.1750 0.1339 N 0 0 0 0 0 0 1.3574 -0.1436 -0.0022 C 0 0 0 0 0 0 2.0903 1.0224 -0.0729 C 0 0 0 0 0 0 3.4584 0.7540 0.0019 N 0 0 0 0 0 0 1.6337 2.4136 -0.2093 C 0 0 0 0 0 0 0.4399 2.7234 -0.8985 C 0 0 0 0 0 0 0.0036 4.0580 -1.0158 C 0 0 0 0 0 0 0.7591 5.0988 -0.4438 C 0 0 0 0 0 0 1.9517 4.8027 0.2424 C 0 0 0 0 0 0 2.3853 3.4672 0.3575 C 0 0 0 0 0 0 -0.0787 -0.3798 -0.0197 C 0 0 0 0 0 0 -0.6966 -0.9533 -1.1528 C 0 0 0 0 0 0 -2.0882 -1.1725 -1.1702 C 0 0 0 0 0 0 -2.8618 -0.8191 -0.0485 C 0 0 0 0 0 0 -2.2602 -0.2289 1.0788 C 0 0 0 0 0 0 -0.8684 -0.0113 1.0908 C 0 0 0 0 0 0 -4.6360 -1.0513 -0.0862 S 0 0 0 0 0 0 -4.9427 -2.1009 -1.0677 O 0 0 0 0 0 0 -5.1160 -1.1659 1.2977 O 0 0 0 0 0 0 -5.2737 0.5176 -0.7534 C 0 0 0 0 0 0 0.5617 -3.4922 -0.6374 H 0 0 0 0 0 0 1.2573 -4.4101 0.6891 H 0 0 0 0 0 0 0.2942 -2.9850 1.0269 H 0 0 0 0 0 0 3.8184 -4.1285 0.4774 H 0 0 0 0 0 0 -0.1440 1.9373 -1.3516 H 0 0 0 0 0 0 -0.9089 4.2830 -1.5483 H 0 0 0 0 0 0 0.4271 6.1231 -0.5343 H 0 0 0 0 0 0 2.5369 5.5984 0.6802 H 0 0 0 0 0 0 3.3024 3.2487 0.8858 H 0 0 0 0 0 0 -0.1021 -1.2273 -2.0131 H 0 0 0 0 0 0 -2.5662 -1.6143 -2.0329 H 0 0 0 0 0 0 -2.8687 0.0478 1.9280 H 0 0 0 0 0 0 -0.4056 0.4415 1.9568 H 0 0 0 0 0 0 -4.8631 0.6712 -1.7485 H 0 0 0 0 0 0 -6.3582 0.4478 -0.8036 H 0 0 0 0 0 0 -4.9826 1.3278 -0.0887 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 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 2 0 0 0 22 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00838696 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 2.4702 > 5.29008e-05 > 1 $$$$ ZINC00838698 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -5.0770 2.3397 -1.2344 C 0 0 0 0 0 0 -4.7542 0.9756 -0.0732 S 0 0 0 0 0 0 -5.2906 -0.2501 -0.6799 O 0 0 0 0 0 0 -5.2149 1.4133 1.2516 O 0 0 0 0 0 0 -2.9689 0.8487 -0.0338 C 0 0 0 0 0 0 -2.2371 1.5770 0.9230 C 0 0 0 0 0 0 -0.8300 1.4999 0.9312 C 0 0 0 0 0 0 -0.1502 0.7079 -0.0218 C 0 0 0 0 0 0 -0.8979 -0.0088 -0.9825 C 0 0 0 0 0 0 -2.3050 0.0619 -0.9932 C 0 0 0 0 0 0 1.3054 0.6128 -0.0114 C 0 0 0 0 0 0 2.1656 -0.4658 0.0263 C 0 0 0 0 0 0 3.4974 -0.0436 -0.0196 N 0 0 0 0 0 0 3.4099 1.2538 -0.0749 C 0 0 0 0 0 0 2.1179 1.7377 -0.0804 N 0 0 0 0 0 0 1.9450 3.0904 -0.1546 C 0 0 0 0 0 0 3.1070 3.8148 -0.2042 C 0 0 0 0 0 0 4.4415 2.6789 -0.1588 S 0 0 0 0 0 0 1.8700 -1.9027 0.1114 C 0 0 0 0 0 0 0.7315 -2.3684 0.8067 C 0 0 0 0 0 0 0.4485 -3.7471 0.8762 C 0 0 0 0 0 0 1.3042 -4.6740 0.2535 C 0 0 0 0 0 0 2.4433 -4.2221 -0.4372 C 0 0 0 0 0 0 2.7245 -2.8431 -0.5070 C 0 0 0 0 0 0 1.0325 -5.9980 0.3197 F 0 0 0 0 0 0 -4.6670 2.0795 -2.2075 H 0 0 0 0 0 0 -6.1545 2.4716 -1.3079 H 0 0 0 0 0 0 -4.6159 3.2469 -0.8515 H 0 0 0 0 0 0 -2.7611 2.1763 1.6540 H 0 0 0 0 0 0 -0.2751 2.0413 1.6846 H 0 0 0 0 0 0 -0.3914 -0.6250 -1.7126 H 0 0 0 0 0 0 -2.8794 -0.4909 -1.7230 H 0 0 0 0 0 0 0.9420 3.4895 -0.1736 H 0 0 0 0 0 0 3.2772 4.8816 -0.2652 H 0 0 0 0 0 0 0.0712 -1.6691 1.2975 H 0 0 0 0 0 0 -0.4231 -4.0975 1.4087 H 0 0 0 0 0 0 3.1002 -4.9357 -0.9116 H 0 0 0 0 0 0 3.6021 -2.5042 -1.0385 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 2 0 0 0 2 5 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 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00838698 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -4.0414 > 9.35212e-05 > 1 $$$$ ZINC00838704 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.9013 -0.3537 1.2428 C 0 0 0 0 0 0 6.3593 -0.4248 -0.1893 C 0 0 0 0 0 0 4.8852 -0.6418 -0.2146 C 0 0 0 0 0 0 4.3168 -1.8924 -0.1848 N 0 0 0 0 0 0 3.0370 -1.6493 -0.1664 C 0 0 0 0 0 0 2.8746 -0.2960 -0.1611 N 0 0 0 0 0 0 4.0353 0.3845 -0.1867 N 0 0 0 0 0 0 1.6201 0.2115 -0.1437 C 0 0 0 0 0 0 0.6596 -0.8532 -0.1326 C 0 0 0 0 0 0 1.4631 -2.4506 -0.1463 S 0 0 0 0 0 0 -0.8135 -0.7842 -0.0937 C 0 0 0 0 0 0 -1.6004 -1.7115 -0.8168 C 0 0 0 0 0 0 -3.0079 -1.6422 -0.7901 C 0 0 0 0 0 0 -3.6408 -0.6325 -0.0427 C 0 0 0 0 0 0 -2.8777 0.2922 0.6926 C 0 0 0 0 0 0 -1.4711 0.2148 0.6619 C 0 0 0 0 0 0 -5.4283 -0.5677 0.0304 S 0 0 0 0 0 0 -5.9628 -1.2288 -1.1679 O 0 0 0 0 0 0 -5.8270 0.8071 0.3611 O 0 0 0 0 0 0 -5.8521 -1.6128 1.4593 C 0 0 0 0 0 0 1.3924 1.6720 -0.1620 C 0 0 0 0 0 0 0.5338 2.2418 -1.1286 C 0 0 0 0 0 0 0.2789 3.6269 -1.1440 C 0 0 0 0 0 0 0.8837 4.4640 -0.1884 C 0 0 0 0 0 0 1.7421 3.9120 0.7803 C 0 0 0 0 0 0 1.9909 2.5257 0.7924 C 0 0 0 0 0 0 6.4386 0.4665 1.7925 H 0 0 0 0 0 0 6.6928 -1.2779 1.7826 H 0 0 0 0 0 0 7.9795 -0.1966 1.2461 H 0 0 0 0 0 0 6.8446 -1.2354 -0.7335 H 0 0 0 0 0 0 6.5933 0.4956 -0.7253 H 0 0 0 0 0 0 -1.1277 -2.4820 -1.4089 H 0 0 0 0 0 0 -3.6060 -2.3494 -1.3473 H 0 0 0 0 0 0 -3.3752 1.0603 1.2678 H 0 0 0 0 0 0 -0.8963 0.9352 1.2269 H 0 0 0 0 0 0 -5.4893 -2.6221 1.2792 H 0 0 0 0 0 0 -5.3941 -1.1933 2.3521 H 0 0 0 0 0 0 -6.9349 -1.6190 1.5638 H 0 0 0 0 0 0 0.0616 1.6092 -1.8663 H 0 0 0 0 0 0 -0.3802 4.0466 -1.8903 H 0 0 0 0 0 0 0.6920 5.5274 -0.2002 H 0 0 0 0 0 0 2.2130 4.5508 1.5133 H 0 0 0 0 0 0 2.6551 2.1115 1.5375 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 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 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 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00838704 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -6.00701 > 7.64958e-05 > 1 $$$$ ZINC03814655 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.6964 2.0077 -0.9610 C 0 0 0 0 0 0 2.8696 1.2268 -0.9947 C 0 0 0 0 0 0 2.9794 0.0983 -0.1596 C 0 0 0 0 0 0 1.9344 -0.2502 0.7166 C 0 0 0 0 0 0 0.7628 0.5321 0.7507 C 0 0 0 0 0 0 0.6383 1.6598 -0.0927 C 0 0 0 0 0 0 -0.5840 2.4867 -0.0758 C 0 0 0 0 0 0 -1.8535 2.0418 -0.0271 C 0 0 0 0 0 0 -2.8389 3.1829 0.0642 C 0 0 0 0 0 0 -1.9814 4.4565 0.1319 C 0 0 0 0 0 0 -0.5187 3.9903 0.0570 C 0 0 0 0 0 0 -2.3035 0.6463 -0.1910 C 0 0 0 0 0 0 -1.7584 -0.1769 -1.2132 C 0 0 0 0 0 0 -2.1852 -1.5158 -1.3660 C 0 0 0 0 0 0 -3.1633 -1.9952 -0.4810 C 0 0 0 0 0 0 -3.6992 -1.1971 0.5085 C 0 0 0 0 0 0 -3.2932 0.1353 0.6831 C 0 0 0 0 0 0 -4.6161 -1.9044 1.2162 O 0 0 0 0 0 0 -4.6440 -3.1840 0.6370 C 0 0 0 0 0 0 -3.7273 -3.2279 -0.4262 O 0 0 0 0 0 0 4.4726 -0.8900 -0.1803 S 0 0 0 0 0 0 4.1471 -2.2616 -0.5896 O 0 0 0 0 0 0 5.5341 -0.1241 -0.8462 O 0 0 0 0 0 0 4.9051 -0.9599 1.4617 N 0 0 0 0 0 0 1.6104 2.8676 -1.6094 H 0 0 0 0 0 0 3.6827 1.4840 -1.6582 H 0 0 0 0 0 0 2.0402 -1.1175 1.3523 H 0 0 0 0 0 0 -0.0387 0.2620 1.4236 H 0 0 0 0 0 0 -3.4810 3.1863 -0.8175 H 0 0 0 0 0 0 -3.4707 3.0783 0.9465 H 0 0 0 0 0 0 -2.2188 5.1272 -0.6949 H 0 0 0 0 0 0 -2.1678 5.0026 1.0575 H 0 0 0 0 0 0 0.0257 4.2563 0.9640 H 0 0 0 0 0 0 -0.0016 4.4327 -0.7946 H 0 0 0 0 0 0 -1.0093 0.2174 -1.8845 H 0 0 0 0 0 0 -1.7752 -2.1512 -2.1369 H 0 0 0 0 0 0 -3.7229 0.7400 1.4673 H 0 0 0 0 0 0 -5.6469 -3.3951 0.2640 H 0 0 0 0 0 0 -4.3727 -3.9304 1.3846 H 0 0 0 0 0 0 5.5898 -1.7041 1.5743 H 0 0 0 0 0 0 5.3036 -0.0631 1.7293 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 21 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 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 29 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 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 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03814655 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > 16.3762 > 0.000101584 > 1 $$$$ ZINC03814648 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.4887 -0.3056 1.1515 C 0 0 0 0 0 0 4.4485 -1.0339 -0.1527 S 0 0 0 0 0 0 4.0966 -2.3937 0.2786 O 0 0 0 0 0 0 5.1368 -0.8151 -1.4323 O 0 0 0 0 0 0 2.9638 -0.0341 -0.1337 C 0 0 0 0 0 0 2.8914 1.1213 -0.9357 C 0 0 0 0 0 0 1.7377 1.9300 -0.8921 C 0 0 0 0 0 0 0.6630 1.5856 -0.0432 C 0 0 0 0 0 0 0.7516 0.4333 0.7710 C 0 0 0 0 0 0 1.9036 -0.3772 0.7271 C 0 0 0 0 0 0 -0.5389 2.4417 -0.0157 C 0 0 0 0 0 0 -1.8192 2.0271 0.0103 C 0 0 0 0 0 0 -2.7773 3.1895 0.1217 C 0 0 0 0 0 0 -1.8896 4.4391 0.2329 C 0 0 0 0 0 0 -0.4382 3.9394 0.1557 C 0 0 0 0 0 0 -2.3015 0.6479 -0.1934 C 0 0 0 0 0 0 -1.7679 -0.1617 -1.2325 C 0 0 0 0 0 0 -2.2257 -1.4853 -1.4234 C 0 0 0 0 0 0 -3.2223 -1.9635 -0.5587 C 0 0 0 0 0 0 -3.7470 -1.1785 0.4472 C 0 0 0 0 0 0 -3.3105 0.1387 0.6594 C 0 0 0 0 0 0 -4.6864 -1.8814 1.1293 O 0 0 0 0 0 0 -4.7399 -3.1447 0.5171 C 0 0 0 0 0 0 -3.8163 -3.1831 -0.5404 O 0 0 0 0 0 0 4.9637 -0.3751 2.1013 H 0 0 0 0 0 0 6.4181 -0.8693 1.1967 H 0 0 0 0 0 0 5.6937 0.7326 0.9010 H 0 0 0 0 0 0 3.7170 1.3734 -1.5860 H 0 0 0 0 0 0 1.6785 2.8079 -1.5191 H 0 0 0 0 0 0 -0.0633 0.1655 1.4285 H 0 0 0 0 0 0 1.9773 -1.2634 1.3413 H 0 0 0 0 0 0 -3.4218 3.0774 0.9939 H 0 0 0 0 0 0 -3.4089 3.2321 -0.7665 H 0 0 0 0 0 0 -2.1040 5.1396 -0.5753 H 0 0 0 0 0 0 -2.0703 4.9621 1.1730 H 0 0 0 0 0 0 0.0953 4.3902 -0.6814 H 0 0 0 0 0 0 0.1060 4.1697 1.0724 H 0 0 0 0 0 0 -1.0040 0.2314 -1.8876 H 0 0 0 0 0 0 -1.8248 -2.1104 -2.2074 H 0 0 0 0 0 0 -3.7321 0.7331 1.4558 H 0 0 0 0 0 0 -5.7446 -3.3224 0.1315 H 0 0 0 0 0 0 -4.4921 -3.9163 1.2470 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 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 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 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 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 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 24 1 0 0 0 19 20 2 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 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03814648 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > 13.9369 > 8.02119e-05 > 1 $$$$ ZINC03814724 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.4371 -1.8767 0.6527 C 0 0 0 0 0 0 -2.8171 -1.6060 0.5545 C 0 0 0 0 0 0 -3.2638 -0.5591 -0.2737 C 0 0 0 0 0 0 -2.3453 0.2222 -1.0011 C 0 0 0 0 0 0 -0.9658 -0.0515 -0.9023 C 0 0 0 0 0 0 -0.5051 -1.0956 -0.0676 C 0 0 0 0 0 0 0.8793 -1.3794 0.0363 N 0 0 0 0 0 0 1.9619 -0.5225 0.1944 C 0 0 0 0 0 0 3.0935 -1.2875 0.1912 C 0 0 0 0 0 0 2.6137 -2.6207 0.0683 C 0 0 0 0 0 0 1.2933 -2.6661 -0.0132 N 0 0 0 0 0 0 3.4017 -3.9010 0.0381 C 0 0 0 0 0 0 4.6811 -3.6621 -0.2523 F 0 0 0 0 0 0 3.3271 -4.5190 1.2169 F 0 0 0 0 0 0 1.8370 0.9253 0.3319 C 0 0 0 0 0 0 0.9663 1.4937 1.3012 C 0 0 0 0 0 0 0.8414 2.8950 1.4396 C 0 0 0 0 0 0 1.6123 3.7048 0.5925 C 0 0 0 0 0 0 2.4678 3.1632 -0.3433 C 0 0 0 0 0 0 2.6079 1.7752 -0.4978 C 0 0 0 0 0 0 3.0890 4.1604 -1.0224 O 0 0 0 0 0 0 2.5958 5.3593 -0.4807 C 0 0 0 0 0 0 1.6686 5.0587 0.5312 O 0 0 0 0 0 0 -5.0170 -0.2069 -0.3735 S 0 0 0 0 0 0 -5.7255 -1.3804 -0.8984 O 0 0 0 0 0 0 -5.1946 1.1245 -0.9672 O 0 0 0 0 0 0 -5.4665 -0.0548 1.2582 N 0 0 0 0 0 0 -1.0882 -2.6855 1.2793 H 0 0 0 0 0 0 -3.5378 -2.1963 1.1017 H 0 0 0 0 0 0 -2.7033 1.0210 -1.6345 H 0 0 0 0 0 0 -0.2638 0.5390 -1.4728 H 0 0 0 0 0 0 4.1147 -0.9511 0.2877 H 0 0 0 0 0 0 3.0134 -4.5857 -0.7158 H 0 0 0 0 0 0 0.3886 0.8460 1.9449 H 0 0 0 0 0 0 0.1791 3.3314 2.1724 H 0 0 0 0 0 0 3.2831 1.3702 -1.2370 H 0 0 0 0 0 0 3.4199 5.9382 -0.0619 H 0 0 0 0 0 0 2.1079 5.9417 -1.2633 H 0 0 0 0 0 0 -6.4802 -0.1270 1.3119 H 0 0 0 0 0 0 -5.1537 0.8521 1.5964 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 24 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 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC03814724 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > 4.50766 > 8.64161e-05 > 1 $$$$ ZINC03814696 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.1949 -1.9716 0.7930 C 0 0 0 0 0 0 2.6027 -1.9740 0.7191 C 0 0 0 0 0 0 3.2564 -1.0375 -0.1045 C 0 0 0 0 0 0 2.5177 -0.1084 -0.8611 C 0 0 0 0 0 0 1.1101 -0.1085 -0.7861 C 0 0 0 0 0 0 0.4430 -1.0337 0.0493 C 0 0 0 0 0 0 -0.9717 -1.0448 0.1300 N 0 0 0 0 0 0 -1.8723 0.0049 0.2609 C 0 0 0 0 0 0 -3.1290 -0.5298 0.2450 C 0 0 0 0 0 0 -2.9177 -1.9346 0.1416 C 0 0 0 0 0 0 -1.6233 -2.2283 0.0816 N 0 0 0 0 0 0 -3.9584 -3.0355 0.0993 C 0 0 0 0 0 0 -3.7926 -3.8700 1.1262 F 0 0 0 0 0 0 -5.1808 -2.5061 0.1745 F 0 0 0 0 0 0 -3.8622 -3.7206 -1.0409 F 0 0 0 0 0 0 -1.4762 1.4051 0.3836 C 0 0 0 0 0 0 -0.5149 1.8122 1.3462 C 0 0 0 0 0 0 -0.1303 3.1664 1.4670 C 0 0 0 0 0 0 -0.7273 4.1079 0.6140 C 0 0 0 0 0 0 -1.6741 3.7169 -0.3150 C 0 0 0 0 0 0 -2.0736 2.3768 -0.4541 C 0 0 0 0 0 0 -2.1545 4.9117 -1.0635 C 0 0 0 0 0 0 -1.2251 6.0156 -0.5053 C 0 0 0 0 0 0 -0.4806 5.4505 0.5876 O 0 0 0 0 0 0 5.0428 -1.0364 -0.2265 S 0 0 0 0 0 0 5.5642 -2.2347 0.4433 O 0 0 0 0 0 0 5.5533 0.3026 0.0922 O 0 0 0 0 0 0 5.3044 -1.2752 -1.8880 N 0 0 0 0 0 0 0.6865 -2.6903 1.4203 H 0 0 0 0 0 0 3.1809 -2.6881 1.2877 H 0 0 0 0 0 0 3.0401 0.5958 -1.4926 H 0 0 0 0 0 0 0.5457 0.6012 -1.3731 H 0 0 0 0 0 0 -4.0682 -0.0030 0.3187 H 0 0 0 0 0 0 -0.0656 1.0777 1.9989 H 0 0 0 0 0 0 0.6048 3.4741 2.1963 H 0 0 0 0 0 0 -2.8161 2.0939 -1.1860 H 0 0 0 0 0 0 -2.0459 4.7833 -2.1406 H 0 0 0 0 0 0 -3.2005 5.1057 -0.8249 H 0 0 0 0 0 0 -0.5195 6.3442 -1.2692 H 0 0 0 0 0 0 -1.7894 6.8889 -0.1770 H 0 0 0 0 0 0 5.1114 -2.2495 -2.1087 H 0 0 0 0 0 0 6.2763 -1.0500 -2.0880 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 25 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 11 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 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 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 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC03814696 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > 21.0672 > 7.87172e-05 > 1 $$$$ ZINC03814604 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.6630 -3.4999 1.1313 C 0 0 0 0 0 0 -4.5450 -1.8651 0.3391 S 0 0 0 0 0 0 -5.0643 -1.9990 -1.0278 O 0 0 0 0 0 0 -5.1226 -0.8832 1.2656 O 0 0 0 0 0 0 -2.7844 -1.5471 0.2289 C 0 0 0 0 0 0 -2.1202 -0.9169 1.3008 C 0 0 0 0 0 0 -0.7311 -0.6842 1.2199 C 0 0 0 0 0 0 -0.0132 -1.0778 0.0697 C 0 0 0 0 0 0 -0.6792 -1.7305 -0.9876 C 0 0 0 0 0 0 -2.0681 -1.9669 -0.9106 C 0 0 0 0 0 0 1.3739 -0.8636 -0.0191 N 0 0 0 0 0 0 2.4299 -1.7666 -0.1043 C 0 0 0 0 0 0 3.5767 -1.0041 -0.1319 C 0 0 0 0 0 0 3.2107 0.3443 -0.0765 N 0 0 0 0 0 0 1.8844 0.3839 -0.0322 C 0 0 0 0 0 0 1.1368 1.6349 0.0081 C 0 0 0 0 0 0 1.3798 2.5597 1.0552 C 0 0 0 0 0 0 0.6441 3.7645 1.1396 C 0 0 0 0 0 0 -0.3248 4.0076 0.1529 C 0 0 0 0 0 0 -0.5537 3.1150 -0.8740 C 0 0 0 0 0 0 0.1660 1.9155 -0.9829 C 0 0 0 0 0 0 -1.5335 3.5914 -1.6822 O 0 0 0 0 0 0 -1.9111 4.8304 -1.1375 C 0 0 0 0 0 0 -1.1536 5.0734 0.0205 O 0 0 0 0 0 0 5.0167 -1.4573 -0.2033 C 0 0 0 0 0 0 5.6243 -0.9858 -1.2930 F 0 0 0 0 0 0 5.7105 -1.0483 0.8600 F 0 0 0 0 0 0 5.1027 -2.7889 -0.2452 F 0 0 0 0 0 0 -4.1659 -4.2387 0.5068 H 0 0 0 0 0 0 -4.2066 -3.4551 2.1175 H 0 0 0 0 0 0 -5.7180 -3.7506 1.2267 H 0 0 0 0 0 0 -2.6802 -0.6051 2.1711 H 0 0 0 0 0 0 -0.2108 -0.1970 2.0311 H 0 0 0 0 0 0 -0.1178 -2.0375 -1.8574 H 0 0 0 0 0 0 -2.5890 -2.4545 -1.7226 H 0 0 0 0 0 0 2.3171 -2.8415 -0.1226 H 0 0 0 0 0 0 2.1384 2.3355 1.7917 H 0 0 0 0 0 0 0.8210 4.4762 1.9323 H 0 0 0 0 0 0 -0.0115 1.2351 -1.8016 H 0 0 0 0 0 0 -1.7271 5.6212 -1.8661 H 0 0 0 0 0 0 -2.9721 4.8132 -0.8851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 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 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 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 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 1 0 0 0 19 20 2 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 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > ZINC03814604 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > 15.9883 > 8.01463e-05 > 1 $$$$ ZINC03814515 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.1413 3.4954 -2.1343 C 0 0 0 0 0 0 -0.0402 3.0599 -1.1905 C 0 0 0 0 0 0 0.3960 1.7153 -1.1414 C 0 0 0 0 0 0 1.4205 1.3065 -0.2445 C 0 0 0 0 0 0 2.0349 2.2660 0.5966 C 0 0 0 0 0 0 1.5916 3.5958 0.5270 C 0 0 0 0 0 0 0.5869 3.9803 -0.3354 C 0 0 0 0 0 0 0.3544 5.3100 -0.1985 O 0 0 0 0 0 0 1.2517 5.7579 0.7848 C 0 0 0 0 0 0 2.0219 4.6717 1.2332 O 0 0 0 0 0 0 1.8608 -0.0849 -0.1899 C 0 0 0 0 0 0 3.1324 -0.5824 -0.2274 C 0 0 0 0 0 0 2.9642 -1.9960 -0.1772 C 0 0 0 0 0 0 1.6806 -2.3305 -0.0982 N 0 0 0 0 0 0 0.9950 -1.1659 -0.0795 N 0 0 0 0 0 0 -0.4165 -1.1991 0.0369 C 0 0 0 0 0 0 -1.1629 -2.1118 -0.7425 C 0 0 0 0 0 0 -2.5685 -2.1504 -0.6404 C 0 0 0 0 0 0 -3.2245 -1.2756 0.2469 C 0 0 0 0 0 0 -2.4901 -0.3751 1.0414 C 0 0 0 0 0 0 -1.0848 -0.3394 0.9385 C 0 0 0 0 0 0 -5.0080 -1.3173 0.3987 S 0 0 0 0 0 0 -5.5147 -2.5068 -0.2974 O 0 0 0 0 0 0 -5.5512 0.0190 0.1258 O 0 0 0 0 0 0 -5.2371 -1.6085 2.0567 N 0 0 0 0 0 0 4.0369 -3.0663 -0.2063 C 0 0 0 0 0 0 3.8685 -3.8622 -1.2631 F 0 0 0 0 0 0 5.2414 -2.4984 -0.2895 F 0 0 0 0 0 0 3.9896 -3.8006 0.9059 F 0 0 0 0 0 0 -0.7165 3.8165 -3.0854 H 0 0 0 0 0 0 -1.8400 2.6800 -2.3233 H 0 0 0 0 0 0 -1.7027 4.3295 -1.7116 H 0 0 0 0 0 0 -0.0613 0.9851 -1.7937 H 0 0 0 0 0 0 2.8207 1.9860 1.2822 H 0 0 0 0 0 0 1.9061 6.5213 0.3620 H 0 0 0 0 0 0 0.6954 6.1830 1.6211 H 0 0 0 0 0 0 4.0541 -0.0256 -0.3015 H 0 0 0 0 0 0 -0.6522 -2.7813 -1.4203 H 0 0 0 0 0 0 -3.1434 -2.8439 -1.2370 H 0 0 0 0 0 0 -3.0137 0.2809 1.7219 H 0 0 0 0 0 0 -0.5227 0.3492 1.5525 H 0 0 0 0 0 0 -5.0172 -2.5835 2.2471 H 0 0 0 0 0 0 -6.2108 -1.4130 2.2784 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 33 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 M END > ZINC03814515 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > 20.452 > 5.55562e-05 > 1 $$$$ ZINC03814751 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -5.2289 -1.2016 0.1832 C 0 0 0 0 0 0 -4.4429 0.3112 -0.4547 S 0 0 0 0 0 0 -4.7116 1.3841 0.5122 O 0 0 0 0 0 0 -4.8505 0.4561 -1.8589 O 0 0 0 0 0 0 -2.6910 -0.0559 -0.4146 C 0 0 0 0 0 0 -2.0768 -0.6479 -1.5353 C 0 0 0 0 0 0 -0.7042 -0.9655 -1.4934 C 0 0 0 0 0 0 0.0464 -0.7025 -0.3265 C 0 0 0 0 0 0 -0.5789 -0.1150 0.7965 C 0 0 0 0 0 0 -1.9508 0.2046 0.7546 C 0 0 0 0 0 0 1.4865 -1.0193 -0.2839 C 0 0 0 0 0 0 2.4759 -0.1812 0.0812 C 0 0 0 0 0 0 3.7281 -0.9640 0.1464 C 0 0 0 0 0 0 4.8515 -0.5351 0.4002 O 0 0 0 0 0 0 3.4328 -2.2463 -0.1000 O 0 0 0 0 0 0 2.0608 -2.3781 -0.3749 C 0 0 0 0 0 0 1.7188 -3.4550 -1.3746 C 0 0 0 0 0 0 1.4104 -3.6509 0.1013 C 0 0 0 0 0 0 2.3728 1.2817 0.2868 C 0 0 0 0 0 0 3.0469 1.8916 1.3684 C 0 0 0 0 0 0 2.9346 3.2788 1.5850 C 0 0 0 0 0 0 2.1460 4.0657 0.7241 C 0 0 0 0 0 0 1.4722 3.4653 -0.3563 C 0 0 0 0 0 0 1.5855 2.0788 -0.5757 C 0 0 0 0 0 0 -4.8768 -1.3829 1.1960 H 0 0 0 0 0 0 -6.3058 -1.0466 0.1860 H 0 0 0 0 0 0 -4.9745 -2.0345 -0.4680 H 0 0 0 0 0 0 -2.6601 -0.8386 -2.4251 H 0 0 0 0 0 0 -0.2327 -1.3896 -2.3675 H 0 0 0 0 0 0 -0.0082 0.1001 1.6893 H 0 0 0 0 0 0 -2.4370 0.6599 1.6059 H 0 0 0 0 0 0 0.8714 -3.3111 -2.0388 H 0 0 0 0 0 0 2.5415 -4.0306 -1.7951 H 0 0 0 0 0 0 2.0269 -4.3542 0.6581 H 0 0 0 0 0 0 0.3665 -3.6039 0.4051 H 0 0 0 0 0 0 3.6567 1.3003 2.0371 H 0 0 0 0 0 0 3.4558 3.7390 2.4119 H 0 0 0 0 0 0 2.0606 5.1300 0.8907 H 0 0 0 0 0 0 0.8688 4.0692 -1.0187 H 0 0 0 0 0 0 1.0660 1.6353 -1.4124 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 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 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 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 17 18 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 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03814751 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > 8.63273 > 8.48241e-05 > 1 $$$$ ZINC03814630 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.7475 -4.2250 0.0471 C 0 0 0 0 0 0 -1.4900 -3.0758 0.4522 C 0 0 0 0 0 0 -1.2860 -1.9940 -0.3624 C 0 0 0 0 0 0 -0.2067 -2.3798 -1.6811 S 0 0 0 0 0 0 0.0013 -4.0041 -1.0806 C 0 0 0 0 0 0 -1.8775 -0.6648 -0.2553 C 0 0 0 0 0 0 -3.1911 -0.4739 -0.2206 N 0 0 0 0 0 0 -3.3999 0.9030 -0.0936 C 0 0 0 0 0 0 -2.1723 1.5241 -0.0279 C 0 0 0 0 0 0 -1.2271 0.5056 -0.1043 N 0 0 0 0 0 0 0.1768 0.5475 -0.0654 C 0 0 0 0 0 0 0.8833 -0.0369 1.0076 C 0 0 0 0 0 0 2.2924 0.0187 1.0382 C 0 0 0 0 0 0 2.9866 0.6657 -0.0034 C 0 0 0 0 0 0 2.2858 1.2690 -1.0675 C 0 0 0 0 0 0 0.8763 1.2102 -1.0943 C 0 0 0 0 0 0 4.7763 0.7360 0.0501 S 0 0 0 0 0 0 5.3136 -0.6292 0.0465 O 0 0 0 0 0 0 5.2264 1.7457 -0.9154 O 0 0 0 0 0 0 5.0809 1.3829 1.5904 N 0 0 0 0 0 0 -4.7794 1.5178 -0.0383 C 0 0 0 0 0 0 -5.4782 1.0573 1.0005 F 0 0 0 0 0 0 -4.7127 2.8455 0.0858 F 0 0 0 0 0 0 -5.4760 1.2576 -1.1457 F 0 0 0 0 0 0 -0.7972 -5.1609 0.5856 H 0 0 0 0 0 0 -2.1452 -3.0712 1.3113 H 0 0 0 0 0 0 0.6416 -4.6978 -1.6073 H 0 0 0 0 0 0 -1.9347 2.5730 0.0799 H 0 0 0 0 0 0 0.3371 -0.5322 1.7963 H 0 0 0 0 0 0 2.8467 -0.4338 1.8479 H 0 0 0 0 0 0 2.8294 1.7670 -1.8576 H 0 0 0 0 0 0 0.3229 1.6609 -1.9045 H 0 0 0 0 0 0 6.0417 1.1572 1.8419 H 0 0 0 0 0 0 4.9550 2.3921 1.5528 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M END > ZINC03814630 > 19 > CORINA 3.44 0027 09.01.2008 > 0.94 > 11.9404 > 0.000100314 > 1 $$$$ ZINC00841385 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.1721 2.1275 1.1739 C 0 0 0 0 0 0 4.8145 0.6409 0.1858 S 0 0 0 0 0 0 5.2756 -0.5217 0.9551 O 0 0 0 0 0 0 5.3145 0.8836 -1.1733 O 0 0 0 0 0 0 3.0250 0.5744 0.1090 C 0 0 0 0 0 0 2.3451 1.2382 -0.9325 C 0 0 0 0 0 0 0.9356 1.1979 -0.9817 C 0 0 0 0 0 0 0.2136 0.4968 0.0054 C 0 0 0 0 0 0 0.8987 -0.1435 1.0604 C 0 0 0 0 0 0 2.3079 -0.1068 1.1136 C 0 0 0 0 0 0 -1.1900 0.4793 -0.0506 N 0 0 0 0 0 0 -2.1202 1.5089 0.0563 C 0 0 0 0 0 0 -3.3564 0.9109 -0.0507 C 0 0 0 0 0 0 -3.1674 -0.4626 -0.2326 N 0 0 0 0 0 0 -1.8567 -0.6733 -0.2575 C 0 0 0 0 0 0 -1.2841 -2.0053 -0.4178 C 0 0 0 0 0 0 -1.5133 -3.1194 0.3450 C 0 0 0 0 0 0 -0.7845 -4.2609 -0.1045 C 0 0 0 0 0 0 -0.0215 -4.0015 -1.2143 C 0 0 0 0 0 0 -0.1989 -2.3491 -1.7434 S 0 0 0 0 0 0 -4.7266 1.5454 0.0127 C 0 0 0 0 0 0 -5.4464 1.0536 1.0223 F 0 0 0 0 0 0 -4.6403 2.8654 0.1933 F 0 0 0 0 0 0 -5.4122 1.3432 -1.1134 F 0 0 0 0 0 0 4.7370 2.0137 2.1642 H 0 0 0 0 0 0 6.2532 2.2228 1.2569 H 0 0 0 0 0 0 4.7648 3.0007 0.6693 H 0 0 0 0 0 0 2.9072 1.7612 -1.6933 H 0 0 0 0 0 0 0.3990 1.6914 -1.7782 H 0 0 0 0 0 0 0.3353 -0.6676 1.8181 H 0 0 0 0 0 0 2.8412 -0.6070 1.9096 H 0 0 0 0 0 0 -1.8683 2.5486 0.2100 H 0 0 0 0 0 0 -2.1769 -3.1431 1.1972 H 0 0 0 0 0 0 -0.8538 -5.2190 0.3908 H 0 0 0 0 0 0 0.6133 -4.6810 -1.7658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M END > ZINC00841385 > 19 > CORINA 3.44 0027 09.01.2008 > 0.94 > 10.8942 > 9.58588e-05 > 1 $$$$ ZINC03814632 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.8788 3.8208 -0.5500 C 0 0 0 0 0 0 -0.4748 3.3281 -0.5027 C 0 0 0 0 0 0 -0.1561 2.0511 -0.2838 N 0 0 0 0 0 0 1.2280 1.8130 -0.2813 C 0 0 0 0 0 0 1.9394 2.9633 -0.5073 C 0 0 0 0 0 0 0.9261 4.3616 -0.7278 S 0 0 0 0 0 0 1.8017 0.4688 -0.0577 C 0 0 0 0 0 0 3.1181 0.2705 -0.0604 N 0 0 0 0 0 0 3.3353 -1.0898 0.1763 C 0 0 0 0 0 0 2.1135 -1.7064 0.3218 C 0 0 0 0 0 0 1.1634 -0.7010 0.1697 N 0 0 0 0 0 0 -0.2374 -0.7544 0.2198 C 0 0 0 0 0 0 -0.9723 -1.0180 -0.9546 C 0 0 0 0 0 0 -2.3813 -1.0715 -0.9066 C 0 0 0 0 0 0 -3.0441 -0.8651 0.3206 C 0 0 0 0 0 0 -2.3116 -0.6407 1.5043 C 0 0 0 0 0 0 -0.9028 -0.5881 1.4520 C 0 0 0 0 0 0 -4.8335 -0.9378 0.3853 S 0 0 0 0 0 0 -5.3469 -0.6178 -0.9528 O 0 0 0 0 0 0 -5.2744 -0.1695 1.5566 O 0 0 0 0 0 0 -5.2053 -2.6902 0.7091 C 0 0 0 0 0 0 4.7186 -1.6946 0.2443 C 0 0 0 0 0 0 5.3822 -1.5247 -0.9002 F 0 0 0 0 0 0 5.4435 -1.1459 1.2203 F 0 0 0 0 0 0 4.6623 -3.0073 0.4805 F 0 0 0 0 0 0 -1.8977 4.8937 -0.7410 H 0 0 0 0 0 0 -2.4259 3.3139 -1.3449 H 0 0 0 0 0 0 -2.3755 3.6253 0.4002 H 0 0 0 0 0 0 3.0154 3.0427 -0.5526 H 0 0 0 0 0 0 1.8813 -2.7445 0.5140 H 0 0 0 0 0 0 -0.4473 -1.1545 -1.8880 H 0 0 0 0 0 0 -2.9553 -1.2487 -1.8049 H 0 0 0 0 0 0 -2.8327 -0.4905 2.4391 H 0 0 0 0 0 0 -0.3250 -0.3985 2.3440 H 0 0 0 0 0 0 -4.8127 -3.2963 -0.1042 H 0 0 0 0 0 0 -4.7618 -2.9814 1.6585 H 0 0 0 0 0 0 -6.2870 -2.7998 0.7599 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 30 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 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03814632 > 19 > CORINA 3.44 0027 09.01.2008 > 1 > -12.0648 > 0.000105029 > 1 $$$$ ZINC03814633 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.8890 -3.7561 -0.6581 C 0 0 0 0 0 0 0.4827 -3.2687 -0.6222 C 0 0 0 0 0 0 0.1505 -2.0079 -0.3385 N 0 0 0 0 0 0 -1.2346 -1.7759 -0.3613 C 0 0 0 0 0 0 -1.9326 -2.9150 -0.6704 C 0 0 0 0 0 0 -0.9054 -4.2943 -0.9412 S 0 0 0 0 0 0 -1.8222 -0.4485 -0.0801 C 0 0 0 0 0 0 -3.1395 -0.2572 -0.1047 N 0 0 0 0 0 0 -3.3711 1.0872 0.1999 C 0 0 0 0 0 0 -2.1574 1.7014 0.4083 C 0 0 0 0 0 0 -1.1973 0.7108 0.2248 N 0 0 0 0 0 0 0.2016 0.7686 0.3110 C 0 0 0 0 0 0 0.8377 0.5487 1.5503 C 0 0 0 0 0 0 2.2451 0.5946 1.6372 C 0 0 0 0 0 0 3.0039 0.8692 0.4812 C 0 0 0 0 0 0 2.3706 1.1243 -0.7519 C 0 0 0 0 0 0 0.9633 1.0787 -0.8346 C 0 0 0 0 0 0 4.7925 0.9153 0.5734 S 0 0 0 0 0 0 5.1774 1.0492 1.9835 O 0 0 0 0 0 0 5.3471 -0.1419 -0.2797 O 0 0 0 0 0 0 5.1723 2.3971 -0.1645 N 0 0 0 0 0 0 -4.7598 1.6799 0.2664 C 0 0 0 0 0 0 -5.3942 1.5687 -0.9017 F 0 0 0 0 0 0 -4.7184 2.9782 0.5744 F 0 0 0 0 0 0 -5.5046 1.0751 1.1930 F 0 0 0 0 0 0 1.9877 -4.5639 -1.3831 H 0 0 0 0 0 0 2.5643 -2.9485 -0.9416 H 0 0 0 0 0 0 2.1777 -4.1284 0.3246 H 0 0 0 0 0 0 -3.0065 -2.9962 -0.7494 H 0 0 0 0 0 0 -1.9360 2.7287 0.6619 H 0 0 0 0 0 0 0.2393 0.3240 2.4201 H 0 0 0 0 0 0 2.7432 0.4076 2.5775 H 0 0 0 0 0 0 2.9691 1.3380 -1.6255 H 0 0 0 0 0 0 0.4605 1.2549 -1.7734 H 0 0 0 0 0 0 5.0262 3.1453 0.5099 H 0 0 0 0 0 0 6.1496 2.3654 -0.4491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03814633 > 19 > CORINA 3.44 0027 09.01.2008 > 1 > -11.028 > 0.000272265 > 1 $$$$ ZINC03814634 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.9778 4.9844 1.0673 C 0 0 0 0 0 0 0.0771 3.9180 0.5500 C 0 0 0 0 0 0 -0.6830 4.0703 -0.5365 N 0 0 0 0 0 0 -1.4652 2.9410 -0.8037 C 0 0 0 0 0 0 -1.2340 1.9000 0.0601 C 0 0 0 0 0 0 -0.0892 2.3359 1.3037 S 0 0 0 0 0 0 -1.8503 0.5795 0.0681 C 0 0 0 0 0 0 -3.1653 0.4124 0.1383 N 0 0 0 0 0 0 -3.4050 -0.9653 0.1143 C 0 0 0 0 0 0 -2.1945 -1.6132 0.0058 C 0 0 0 0 0 0 -1.2293 -0.6119 -0.0463 N 0 0 0 0 0 0 0.1685 -0.6910 -0.1717 C 0 0 0 0 0 0 0.8176 -0.1809 -1.3167 C 0 0 0 0 0 0 2.2211 -0.2673 -1.4310 C 0 0 0 0 0 0 2.9665 -0.8715 -0.3984 C 0 0 0 0 0 0 2.3218 -1.4012 0.7373 C 0 0 0 0 0 0 0.9183 -1.3118 0.8477 C 0 0 0 0 0 0 4.7495 -0.9919 -0.5268 S 0 0 0 0 0 0 5.1316 -0.7055 -1.9147 O 0 0 0 0 0 0 5.3621 -0.2861 0.6041 O 0 0 0 0 0 0 5.0323 -2.6490 -0.2878 N 0 0 0 0 0 0 -4.7944 -1.5544 0.1938 C 0 0 0 0 0 0 -5.5569 -1.1457 -0.8214 F 0 0 0 0 0 0 -5.4068 -1.2111 1.3279 F 0 0 0 0 0 0 -4.7573 -2.8883 0.1507 F 0 0 0 0 0 0 1.5011 4.6413 1.9597 H 0 0 0 0 0 0 1.7131 5.2522 0.3087 H 0 0 0 0 0 0 0.3960 5.8706 1.3210 H 0 0 0 0 0 0 -2.1503 2.9496 -1.6391 H 0 0 0 0 0 0 -1.9820 -2.6717 -0.0489 H 0 0 0 0 0 0 0.2330 0.2813 -2.0980 H 0 0 0 0 0 0 2.7263 0.1300 -2.2999 H 0 0 0 0 0 0 2.9103 -1.8647 1.5161 H 0 0 0 0 0 0 0.4090 -1.7056 1.7145 H 0 0 0 0 0 0 4.8500 -3.1417 -1.1596 H 0 0 0 0 0 0 6.0069 -2.7658 -0.0158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03814634 > 19 > CORINA 3.44 0027 09.01.2008 > 0.95 > 9.41272 > 0.000135666 > 1 $$$$ ZINC03814635 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.7222 -4.2286 -0.6801 C 0 0 0 0 0 0 -0.5527 -3.4620 -0.8340 C 0 0 0 0 0 0 -1.7587 -3.9379 -1.2800 C 0 0 0 0 0 0 -2.9796 -2.6926 -1.2976 S 0 0 0 0 0 0 -1.7888 -1.5444 -0.6854 C 0 0 0 0 0 0 -0.5854 -2.1069 -0.4996 N 0 0 0 0 0 0 -2.1393 -0.1354 -0.4279 C 0 0 0 0 0 0 -3.3616 0.3516 -0.6341 N 0 0 0 0 0 0 -3.3387 1.7061 -0.2896 C 0 0 0 0 0 0 -2.0679 2.0259 0.1306 C 0 0 0 0 0 0 -1.3322 0.8490 0.0332 N 0 0 0 0 0 0 0.0147 0.5835 0.3266 C 0 0 0 0 0 0 0.3846 0.1917 1.6298 C 0 0 0 0 0 0 1.7360 -0.0860 1.9246 C 0 0 0 0 0 0 2.7082 0.0390 0.9112 C 0 0 0 0 0 0 2.3473 0.4617 -0.3840 C 0 0 0 0 0 0 0.9952 0.7393 -0.6748 C 0 0 0 0 0 0 4.4268 -0.3203 1.2678 S 0 0 0 0 0 0 4.6026 -0.3297 2.7250 O 0 0 0 0 0 0 4.8702 -1.4408 0.4306 O 0 0 0 0 0 0 5.2282 1.0665 0.7028 N 0 0 0 0 0 0 -4.5566 2.5950 -0.3938 C 0 0 0 0 0 0 -5.0090 2.6580 -1.6470 F 0 0 0 0 0 0 -4.2798 3.8427 -0.0081 F 0 0 0 0 0 0 -5.5513 2.1525 0.3767 F 0 0 0 0 0 0 0.7001 -5.1590 -1.2475 H 0 0 0 0 0 0 1.5770 -3.6506 -1.0324 H 0 0 0 0 0 0 0.9029 -4.4822 0.3644 H 0 0 0 0 0 0 -2.0102 -4.9382 -1.5995 H 0 0 0 0 0 0 -1.6695 2.9707 0.4732 H 0 0 0 0 0 0 -0.3767 0.0874 2.3880 H 0 0 0 0 0 0 2.0273 -0.4048 2.9150 H 0 0 0 0 0 0 3.1074 0.5562 -1.1458 H 0 0 0 0 0 0 0.6974 1.0495 -1.6649 H 0 0 0 0 0 0 5.1427 1.8013 1.4017 H 0 0 0 0 0 0 6.2080 0.8275 0.5609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03814635 > 19 > CORINA 3.44 0027 09.01.2008 > 0.97 > 8.83258 > 0.000125803 > 1 $$$$ ZINC03814636 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.3422 -5.5354 -0.8268 C 0 0 0 0 0 0 -1.2031 -4.0761 -0.5673 C 0 0 0 0 0 0 -2.1044 -3.0634 -0.4168 C 0 0 0 0 0 0 -1.3069 -1.9106 -0.1915 C 0 0 0 0 0 0 -0.0156 -2.2210 -0.2074 N 0 0 0 0 0 0 0.0595 -3.5969 -0.4458 O 0 0 0 0 0 0 -1.7877 -0.5280 0.0361 C 0 0 0 0 0 0 -3.0889 -0.2416 0.0483 N 0 0 0 0 0 0 -3.2136 1.1303 0.2839 C 0 0 0 0 0 0 -1.9526 1.6658 0.4138 C 0 0 0 0 0 0 -1.0716 0.6002 0.2536 N 0 0 0 0 0 0 0.3324 0.5647 0.2876 C 0 0 0 0 0 0 0.9998 0.3558 1.5122 C 0 0 0 0 0 0 2.4102 0.3450 1.5534 C 0 0 0 0 0 0 3.1419 0.5536 0.3663 C 0 0 0 0 0 0 2.4788 0.7848 -0.8555 C 0 0 0 0 0 0 1.0686 0.7941 -0.8930 C 0 0 0 0 0 0 4.9337 0.5634 0.4018 S 0 0 0 0 0 0 5.3689 0.5901 1.8035 O 0 0 0 0 0 0 5.4469 -0.4305 -0.5475 O 0 0 0 0 0 0 5.3093 2.0913 -0.2370 N 0 0 0 0 0 0 -4.5538 1.8243 0.3660 C 0 0 0 0 0 0 -5.2397 1.6955 -0.7706 F 0 0 0 0 0 0 -4.4094 3.1309 0.5980 F 0 0 0 0 0 0 -5.3014 1.3255 1.3514 F 0 0 0 0 0 0 -0.8974 -6.1137 -0.0171 H 0 0 0 0 0 0 -2.3911 -5.8189 -0.9106 H 0 0 0 0 0 0 -0.8407 -5.8101 -1.7546 H 0 0 0 0 0 0 -3.1817 -3.1083 -0.4567 H 0 0 0 0 0 0 -1.6505 2.6871 0.6005 H 0 0 0 0 0 0 0.4232 0.1940 2.4103 H 0 0 0 0 0 0 2.9302 0.1736 2.4848 H 0 0 0 0 0 0 3.0581 0.9472 -1.7529 H 0 0 0 0 0 0 0.5448 0.9652 -1.8212 H 0 0 0 0 0 0 5.2085 2.7868 0.4989 H 0 0 0 0 0 0 6.2720 2.0643 -0.5682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03814636 > 19 > CORINA 3.44 0027 09.01.2008 > 1 > -0.23107 > 0.000139885 > 1 $$$$ ZINC00006509 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -5.0558 -0.6855 0.4799 C 0 0 0 0 0 0 -4.5676 0.4794 -0.8308 S 0 0 0 0 0 0 -4.7452 -0.2104 -2.1157 O 0 0 0 0 0 0 -5.2596 1.7483 -0.5662 O 0 0 0 0 0 0 -2.8150 0.7274 -0.5622 C 0 0 0 0 0 0 -2.3788 1.7565 0.2931 C 0 0 0 0 0 0 -1.0005 1.9275 0.5335 C 0 0 0 0 0 0 -0.0561 1.0569 -0.0608 C 0 0 0 0 0 0 -0.5098 0.0319 -0.9235 C 0 0 0 0 0 0 -1.8870 -0.1404 -1.1672 C 0 0 0 0 0 0 1.3918 1.2634 0.1791 C 0 0 0 0 0 0 1.9332 2.4761 0.3807 C 0 0 0 0 0 0 3.4119 2.4312 0.3869 C 0 0 0 0 0 0 4.2785 3.5001 -0.2229 C 0 0 0 0 0 0 4.2656 3.2880 1.2828 C 0 0 0 0 0 0 3.6372 0.9831 0.1840 C 0 0 0 0 0 0 2.4841 0.2990 0.1047 C 0 0 0 0 0 0 2.4245 -1.1818 0.0888 C 0 0 0 0 0 0 1.3502 -1.8723 0.6945 C 0 0 0 0 0 0 1.3151 -3.2806 0.6943 C 0 0 0 0 0 0 2.3590 -4.0115 0.0992 C 0 0 0 0 0 0 3.4419 -3.3342 -0.4900 C 0 0 0 0 0 0 3.4793 -1.9257 -0.4893 C 0 0 0 0 0 0 2.3242 -5.3641 0.0991 F 0 0 0 0 0 0 -4.4929 -1.6082 0.3599 H 0 0 0 0 0 0 -4.8524 -0.2337 1.4480 H 0 0 0 0 0 0 -6.1207 -0.8827 0.3767 H 0 0 0 0 0 0 -3.1040 2.4139 0.7516 H 0 0 0 0 0 0 -0.6790 2.7225 1.1904 H 0 0 0 0 0 0 0.1952 -0.6162 -1.4235 H 0 0 0 0 0 0 -2.2362 -0.9216 -1.8274 H 0 0 0 0 0 0 1.3960 3.4120 0.4266 H 0 0 0 0 0 0 5.1667 3.1845 -0.7670 H 0 0 0 0 0 0 3.7885 4.3921 -0.6088 H 0 0 0 0 0 0 3.7673 4.0402 1.8914 H 0 0 0 0 0 0 5.1456 2.8325 1.7332 H 0 0 0 0 0 0 4.6288 0.5559 0.2100 H 0 0 0 0 0 0 0.5551 -1.3287 1.1823 H 0 0 0 0 0 0 0.4928 -3.8049 1.1576 H 0 0 0 0 0 0 4.2432 -3.8997 -0.9420 H 0 0 0 0 0 0 4.3162 -1.4252 -0.9534 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 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 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 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 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 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 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 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00006509 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > 12.6263 > 7.47956e-05 > 1 $$$$ ZINC03814732 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.3501 1.7479 0.9166 C 0 0 0 0 0 0 1.1772 3.1459 0.9396 C 0 0 0 0 0 0 1.8939 3.9596 0.0424 C 0 0 0 0 0 0 2.7848 3.3767 -0.8782 C 0 0 0 0 0 0 2.9592 1.9787 -0.9046 C 0 0 0 0 0 0 2.2389 1.1588 -0.0101 C 0 0 0 0 0 0 2.4322 -0.3033 -0.0530 C 0 0 0 0 0 0 1.4761 -1.2460 0.0354 C 0 0 0 0 0 0 2.0741 -2.6327 0.0396 C 0 0 0 0 0 0 3.5781 -2.4212 0.0040 C 0 0 0 0 0 0 3.8104 -0.9205 -0.0406 C 0 0 0 0 0 0 4.4873 -3.3789 -0.7402 C 0 0 0 0 0 0 4.5180 -3.3378 0.7617 C 0 0 0 0 0 0 0.0173 -1.0322 -0.0170 C 0 0 0 0 0 0 -0.8163 -1.7328 0.8821 C 0 0 0 0 0 0 -2.2118 -1.5374 0.8492 C 0 0 0 0 0 0 -2.7690 -0.6412 -0.0825 C 0 0 0 0 0 0 -1.9470 0.0542 -0.9899 C 0 0 0 0 0 0 -0.5518 -0.1428 -0.9569 C 0 0 0 0 0 0 -4.5448 -0.4157 -0.1228 S 0 0 0 0 0 0 -5.0088 0.0498 1.1899 O 0 0 0 0 0 0 -4.9029 0.2932 -1.3580 O 0 0 0 0 0 0 -5.1222 -2.0029 -0.3090 N 0 0 0 0 0 0 1.7276 5.3022 0.0651 F 0 0 0 0 0 0 0.7994 1.1324 1.6131 H 0 0 0 0 0 0 0.4963 3.5982 1.6454 H 0 0 0 0 0 0 3.3324 4.0067 -1.5633 H 0 0 0 0 0 0 3.6422 1.5411 -1.6177 H 0 0 0 0 0 0 1.7468 -3.1868 -0.8407 H 0 0 0 0 0 0 1.7830 -3.1836 0.9340 H 0 0 0 0 0 0 4.3607 -0.5942 0.8426 H 0 0 0 0 0 0 4.3736 -0.6429 -0.9316 H 0 0 0 0 0 0 4.0341 -4.2513 -1.2073 H 0 0 0 0 0 0 5.3423 -2.9620 -1.2691 H 0 0 0 0 0 0 4.0857 -4.1830 1.2939 H 0 0 0 0 0 0 5.3929 -2.8928 1.2320 H 0 0 0 0 0 0 -0.3905 -2.4144 1.6042 H 0 0 0 0 0 0 -2.8624 -2.0626 1.5336 H 0 0 0 0 0 0 -2.3891 0.7351 -1.7031 H 0 0 0 0 0 0 0.0782 0.3911 -1.6541 H 0 0 0 0 0 0 -4.9679 -2.2912 -1.2724 H 0 0 0 0 0 0 -6.1162 -2.0020 -0.0917 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 24 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 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 31 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 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03814732 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > 11.2469 > 0.00010301 > 1 $$$$ ZINC03814741 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.6922 -0.2047 0.9068 C 0 0 0 0 0 0 2.0515 0.1648 0.9553 C 0 0 0 0 0 0 2.9790 -0.4850 0.1184 C 0 0 0 0 0 0 2.5634 -1.5059 -0.7572 C 0 0 0 0 0 0 1.2037 -1.8741 -0.8057 C 0 0 0 0 0 0 0.2644 -1.2206 0.0216 C 0 0 0 0 0 0 -1.1552 -1.6151 -0.0472 C 0 0 0 0 0 0 -2.2201 -0.7927 -0.0569 C 0 0 0 0 0 0 -3.5130 -1.5728 -0.0468 C 0 0 0 0 0 0 -3.1004 -3.0326 0.0356 C 0 0 0 0 0 0 -1.5815 -3.0604 0.0505 C 0 0 0 0 0 0 -3.9108 -4.0336 0.8348 C 0 0 0 0 0 0 -3.8985 -4.1137 -0.6658 C 0 0 0 0 0 0 -2.2021 0.6745 -0.2123 C 0 0 0 0 0 0 -1.3582 1.2956 -1.1597 C 0 0 0 0 0 0 -1.3544 2.6984 -1.2900 C 0 0 0 0 0 0 -2.1955 3.4850 -0.4798 C 0 0 0 0 0 0 -3.0430 2.8682 0.4619 C 0 0 0 0 0 0 -3.0471 1.4661 0.5941 C 0 0 0 0 0 0 -3.8542 3.6200 1.2435 F 0 0 0 0 0 0 -2.1876 4.8329 -0.6094 F 0 0 0 0 0 0 4.7118 -0.0383 0.1791 S 0 0 0 0 0 0 5.1534 0.3884 -1.1543 O 0 0 0 0 0 0 4.9432 0.7946 1.3662 O 0 0 0 0 0 0 5.4735 -1.5244 0.4928 N 0 0 0 0 0 0 -0.0187 0.2937 1.5502 H 0 0 0 0 0 0 2.3859 0.9426 1.6267 H 0 0 0 0 0 0 3.2935 -1.9931 -1.3875 H 0 0 0 0 0 0 0.8858 -2.6518 -1.4850 H 0 0 0 0 0 0 -4.0726 -1.3867 -0.9642 H 0 0 0 0 0 0 -4.1319 -1.2979 0.8075 H 0 0 0 0 0 0 -1.1974 -3.6412 -0.7882 H 0 0 0 0 0 0 -1.2183 -3.4982 0.9810 H 0 0 0 0 0 0 -3.3711 -4.8049 1.3810 H 0 0 0 0 0 0 -4.8262 -3.6848 1.3091 H 0 0 0 0 0 0 -4.8054 -3.8174 -1.1897 H 0 0 0 0 0 0 -3.3511 -4.9386 -1.1179 H 0 0 0 0 0 0 -0.7129 0.7007 -1.7902 H 0 0 0 0 0 0 -0.7077 3.1746 -2.0121 H 0 0 0 0 0 0 -3.6983 1.0069 1.3228 H 0 0 0 0 0 0 5.3278 -1.7614 1.4714 H 0 0 0 0 0 0 6.4660 -1.4154 0.2963 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 22 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 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 13 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 12 13 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03814741 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > 13.9773 > 0.000100358 > 1 $$$$ ZINC03814734 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.7337 -5.6981 -0.6788 C 0 0 0 0 0 0 -2.0096 -4.8913 0.2380 O 0 0 0 0 0 0 -2.1060 -3.5227 0.1172 C 0 0 0 0 0 0 -1.3717 -2.7488 1.0373 C 0 0 0 0 0 0 -1.4091 -1.3423 0.9901 C 0 0 0 0 0 0 -2.1840 -0.6878 0.0099 C 0 0 0 0 0 0 -2.9268 -1.4529 -0.9116 C 0 0 0 0 0 0 -2.8887 -2.8603 -0.8614 C 0 0 0 0 0 0 -2.2342 0.7850 -0.0626 C 0 0 0 0 0 0 -1.1989 1.6350 0.0655 C 0 0 0 0 0 0 -1.6629 3.0716 0.0182 C 0 0 0 0 0 0 -3.1759 3.0016 -0.0982 C 0 0 0 0 0 0 -3.5464 1.5289 -0.1340 C 0 0 0 0 0 0 -4.0643 4.0168 0.5928 C 0 0 0 0 0 0 -3.9488 4.0256 -0.9055 C 0 0 0 0 0 0 0.2347 1.2856 0.0961 C 0 0 0 0 0 0 1.0847 1.9369 1.0166 C 0 0 0 0 0 0 2.4562 1.6148 1.0629 C 0 0 0 0 0 0 2.9724 0.6362 0.1916 C 0 0 0 0 0 0 2.1355 -0.0084 -0.7393 C 0 0 0 0 0 0 0.7649 0.3161 -0.7857 C 0 0 0 0 0 0 4.7234 0.2648 0.2148 S 0 0 0 0 0 0 5.2542 0.6209 1.5380 O 0 0 0 0 0 0 4.9176 -1.0880 -0.3244 O 0 0 0 0 0 0 5.4383 1.4319 -0.9852 C 0 0 0 0 0 0 -3.8079 -5.5258 -0.5992 H 0 0 0 0 0 0 -2.4131 -5.5200 -1.7061 H 0 0 0 0 0 0 -2.5514 -6.7490 -0.4546 H 0 0 0 0 0 0 -0.7731 -3.2427 1.7888 H 0 0 0 0 0 0 -0.8409 -0.7711 1.7097 H 0 0 0 0 0 0 -3.5248 -0.9646 -1.6667 H 0 0 0 0 0 0 -3.4692 -3.4092 -1.5864 H 0 0 0 0 0 0 -1.2375 3.5766 -0.8497 H 0 0 0 0 0 0 -1.3703 3.6091 0.9202 H 0 0 0 0 0 0 -4.1707 1.2721 0.7226 H 0 0 0 0 0 0 -4.0855 1.2878 -1.0502 H 0 0 0 0 0 0 -5.0013 3.6647 1.0203 H 0 0 0 0 0 0 -3.5833 4.8278 1.1364 H 0 0 0 0 0 0 -4.8095 3.6804 -1.4751 H 0 0 0 0 0 0 -3.3905 4.8425 -1.3590 H 0 0 0 0 0 0 0.6886 2.6778 1.6959 H 0 0 0 0 0 0 3.1139 2.1043 1.7671 H 0 0 0 0 0 0 2.5481 -0.7528 -1.4054 H 0 0 0 0 0 0 0.1231 -0.1839 -1.4973 H 0 0 0 0 0 0 5.2327 2.4476 -0.6553 H 0 0 0 0 0 0 6.5121 1.2618 -1.0235 H 0 0 0 0 0 0 4.9964 1.2483 -1.9618 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 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC03814734 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > 11.3548 > 9.9825e-05 > 1 $$$$ ZINC03814735 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.7905 -5.7186 -0.5615 C 0 0 0 0 0 0 -2.0368 -4.8976 0.3183 O 0 0 0 0 0 0 -2.1347 -3.5310 0.1765 C 0 0 0 0 0 0 -1.3726 -2.7428 1.0612 C 0 0 0 0 0 0 -1.4089 -1.3373 0.9902 C 0 0 0 0 0 0 -2.2110 -0.6984 0.0216 C 0 0 0 0 0 0 -2.9818 -1.4778 -0.8641 C 0 0 0 0 0 0 -2.9445 -2.8842 -0.7902 C 0 0 0 0 0 0 -2.2602 0.7729 -0.0753 C 0 0 0 0 0 0 -1.2191 1.6217 0.0050 C 0 0 0 0 0 0 -1.6802 3.0587 -0.0532 C 0 0 0 0 0 0 -3.1965 2.9916 -0.1201 C 0 0 0 0 0 0 -3.5720 1.5197 -0.1184 C 0 0 0 0 0 0 -4.0596 4.0217 0.5808 C 0 0 0 0 0 0 -3.9917 4.0040 -0.9203 C 0 0 0 0 0 0 0.2134 1.2674 -0.0038 C 0 0 0 0 0 0 1.0939 1.9283 0.8807 C 0 0 0 0 0 0 2.4648 1.6005 0.8886 C 0 0 0 0 0 0 2.9508 0.6116 0.0125 C 0 0 0 0 0 0 2.0827 -0.0465 -0.8797 C 0 0 0 0 0 0 0.7124 0.2833 -0.8878 C 0 0 0 0 0 0 4.6979 0.2197 0.0213 S 0 0 0 0 0 0 5.0962 -0.2151 1.3657 O 0 0 0 0 0 0 5.0084 -0.5843 -1.1678 O 0 0 0 0 0 0 5.4244 1.7342 -0.2354 N 0 0 0 0 0 0 -3.8613 -5.5417 -0.4524 H 0 0 0 0 0 0 -2.5008 -5.5599 -1.6011 H 0 0 0 0 0 0 -2.6040 -6.7658 -0.3240 H 0 0 0 0 0 0 -0.7534 -3.2247 1.8036 H 0 0 0 0 0 0 -0.8189 -0.7545 1.6825 H 0 0 0 0 0 0 -3.6006 -1.0013 -1.6099 H 0 0 0 0 0 0 -3.5469 -3.4443 -1.4884 H 0 0 0 0 0 0 -1.2812 3.5466 -0.9431 H 0 0 0 0 0 0 -1.3573 3.6111 0.8293 H 0 0 0 0 0 0 -4.1697 1.2800 0.7618 H 0 0 0 0 0 0 -4.1402 1.2643 -1.0129 H 0 0 0 0 0 0 -4.9835 3.6802 1.0438 H 0 0 0 0 0 0 -3.5593 4.8404 1.0945 H 0 0 0 0 0 0 -4.8709 3.6516 -1.4564 H 0 0 0 0 0 0 -3.4457 4.8107 -1.4057 H 0 0 0 0 0 0 0.7222 2.6808 1.5609 H 0 0 0 0 0 0 3.1499 2.0944 1.5625 H 0 0 0 0 0 0 2.4699 -0.8007 -1.5494 H 0 0 0 0 0 0 0.0471 -0.2234 -1.5723 H 0 0 0 0 0 0 6.4108 1.6520 0.0004 H 0 0 0 0 0 0 5.3109 1.9840 -1.2150 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 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03814735 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > 13.7502 > 9.58279e-05 > 1 $$$$ ZINC03814730 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.2217 4.7238 -1.7665 C 0 0 0 0 0 0 -2.9519 3.9224 -0.8499 O 0 0 0 0 0 0 -2.6166 2.5897 -0.7298 C 0 0 0 0 0 0 -1.5955 1.9636 -1.4887 C 0 0 0 0 0 0 -1.3066 0.5971 -1.3103 C 0 0 0 0 0 0 -2.0279 -0.1653 -0.3682 C 0 0 0 0 0 0 -3.0486 0.4486 0.3836 C 0 0 0 0 0 0 -3.3397 1.8145 0.2054 C 0 0 0 0 0 0 -4.5935 2.5322 1.1522 Cl 0 0 0 0 0 0 -1.7342 -1.5960 -0.1601 C 0 0 0 0 0 0 -0.5175 -2.1662 -0.0904 C 0 0 0 0 0 0 -0.6232 -3.6664 0.0438 C 0 0 0 0 0 0 -2.1106 -3.9704 -0.0161 C 0 0 0 0 0 0 -2.8267 -2.6383 -0.1618 C 0 0 0 0 0 0 -2.7130 -5.1007 0.7944 C 0 0 0 0 0 0 -2.6299 -5.2186 -0.7015 C 0 0 0 0 0 0 0.7788 -1.4686 0.0028 C 0 0 0 0 0 0 1.8652 -1.9220 -0.7768 C 0 0 0 0 0 0 3.1079 -1.2604 -0.7074 C 0 0 0 0 0 0 3.2596 -0.1476 0.1414 C 0 0 0 0 0 0 2.1856 0.3040 0.9322 C 0 0 0 0 0 0 0.9437 -0.3587 0.8628 C 0 0 0 0 0 0 4.8471 0.6760 0.2262 S 0 0 0 0 0 0 5.2225 1.1511 -1.1111 O 0 0 0 0 0 0 4.8513 1.5746 1.3876 O 0 0 0 0 0 0 5.9103 -0.5926 0.6099 N 0 0 0 0 0 0 -2.6005 5.7452 -1.7308 H 0 0 0 0 0 0 -1.1616 4.7572 -1.5114 H 0 0 0 0 0 0 -2.3377 4.3656 -2.7902 H 0 0 0 0 0 0 -1.0171 2.5098 -2.2174 H 0 0 0 0 0 0 -0.5275 0.1371 -1.9014 H 0 0 0 0 0 0 -3.6112 -0.1201 1.1087 H 0 0 0 0 0 0 -0.0929 -4.1717 -0.7635 H 0 0 0 0 0 0 -0.2069 -3.9896 0.9986 H 0 0 0 0 0 0 -3.3789 -2.6039 -1.1016 H 0 0 0 0 0 0 -3.5217 -2.4809 0.6633 H 0 0 0 0 0 0 -2.0390 -5.7202 1.3830 H 0 0 0 0 0 0 -3.6986 -4.9461 1.2295 H 0 0 0 0 0 0 -3.5601 -5.1418 -1.2614 H 0 0 0 0 0 0 -1.9009 -5.9171 -1.1080 H 0 0 0 0 0 0 1.7483 -2.7697 -1.4363 H 0 0 0 0 0 0 3.9472 -1.5915 -1.3021 H 0 0 0 0 0 0 2.3181 1.1557 1.5838 H 0 0 0 0 0 0 0.1198 -0.0113 1.4699 H 0 0 0 0 0 0 5.7891 -0.8295 1.5919 H 0 0 0 0 0 0 6.8594 -0.2698 0.4356 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 10 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03814730 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > 17.5892 > 6.45519e-05 > 1 $$$$ ZINC03959950 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.9846 0.2250 1.1353 C 0 0 0 0 0 0 -2.3198 0.6693 1.2179 C 0 0 0 0 0 0 -3.2030 0.4171 0.1512 C 0 0 0 0 0 0 -2.7609 -0.2630 -0.9985 C 0 0 0 0 0 0 -1.4253 -0.7060 -1.0766 C 0 0 0 0 0 0 -0.5313 -0.4740 -0.0060 C 0 0 0 0 0 0 0.8708 -0.9229 -0.0817 C 0 0 0 0 0 0 1.1559 -2.2457 -0.2047 C 0 0 0 0 0 0 0.1671 -3.3826 -0.2262 C 0 0 0 0 0 0 1.0273 -4.6265 -0.0159 C 0 0 0 0 0 0 2.3462 -4.1858 -0.2905 O 0 0 0 0 0 0 2.4902 -2.8571 -0.3328 C 0 0 0 0 0 0 3.5645 -2.2853 -0.4972 O 0 0 0 0 0 0 1.8984 0.1336 -0.0097 C 0 0 0 0 0 0 2.7670 0.2255 1.1008 C 0 0 0 0 0 0 3.7244 1.2562 1.1735 C 0 0 0 0 0 0 3.8125 2.2098 0.1422 C 0 0 0 0 0 0 2.9410 2.1335 -0.9604 C 0 0 0 0 0 0 1.9848 1.1016 -1.0334 C 0 0 0 0 0 0 4.9808 3.4750 0.2328 Cl 0 0 0 0 0 0 -4.8992 0.9846 0.2302 S 0 0 0 0 0 0 -5.8035 -0.1498 0.0054 O 0 0 0 0 0 0 -5.0488 1.8656 1.3954 O 0 0 0 0 0 0 -5.0232 1.9861 -1.1364 N 0 0 0 0 0 0 -0.3063 0.4214 1.9537 H 0 0 0 0 0 0 -2.6695 1.2002 2.0917 H 0 0 0 0 0 0 -3.4534 -0.4370 -1.8096 H 0 0 0 0 0 0 -1.0870 -1.2197 -1.9650 H 0 0 0 0 0 0 -0.5992 -3.2805 0.5427 H 0 0 0 0 0 0 -0.3172 -3.4195 -1.2021 H 0 0 0 0 0 0 0.7360 -5.4467 -0.6726 H 0 0 0 0 0 0 0.9734 -4.9716 1.0172 H 0 0 0 0 0 0 2.7096 -0.5036 1.8956 H 0 0 0 0 0 0 4.3942 1.3150 2.0186 H 0 0 0 0 0 0 3.0083 2.8675 -1.7497 H 0 0 0 0 0 0 1.3184 1.0517 -1.8821 H 0 0 0 0 0 0 -4.5453 2.8625 -0.9396 H 0 0 0 0 0 0 -6.0112 2.1522 -1.3151 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 21 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 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 12 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 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 2 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 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03959950 > 21 > CORINA 3.44 0027 09.01.2008 > 1 > 1.16812 > 6.08782e-05 > 1 $$$$ ZINC03814771 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.1568 -4.1591 -1.5982 C 0 0 0 0 0 0 -2.1163 -3.6784 -0.1376 C 0 0 0 0 0 0 -0.9838 -2.6692 0.1085 C 0 0 0 0 0 0 -1.6677 -1.3264 0.1394 C 0 0 0 0 0 0 -1.0676 -0.1088 0.0842 C 0 0 0 0 0 0 -1.8050 1.1689 0.0580 C 0 0 0 0 0 0 -2.6018 1.5228 -1.0538 C 0 0 0 0 0 0 -3.2767 2.7591 -1.0821 C 0 0 0 0 0 0 -3.1506 3.6551 -0.0047 C 0 0 0 0 0 0 -2.3480 3.3159 1.1001 C 0 0 0 0 0 0 -1.6741 2.0790 1.1292 C 0 0 0 0 0 0 -3.7943 4.8450 -0.0337 F 0 0 0 0 0 0 0.4021 -0.0143 0.0350 C 0 0 0 0 0 0 1.1940 -0.4847 1.1075 C 0 0 0 0 0 0 2.5986 -0.3815 1.0555 C 0 0 0 0 0 0 3.2129 0.1926 -0.0737 C 0 0 0 0 0 0 2.4351 0.6855 -1.1382 C 0 0 0 0 0 0 1.0308 0.5811 -1.0814 C 0 0 0 0 0 0 4.9940 0.3641 -0.1235 S 0 0 0 0 0 0 5.5777 -0.6394 0.7771 O 0 0 0 0 0 0 5.4103 0.4311 -1.5309 O 0 0 0 0 0 0 5.3043 1.9996 0.6129 C 0 0 0 0 0 0 -3.1108 -1.5988 0.2288 C 0 0 0 0 0 0 -4.0171 -0.7903 0.4128 O 0 0 0 0 0 0 -3.2924 -2.9217 0.1133 O 0 0 0 0 0 0 -2.0723 -4.8611 0.8422 C 0 0 0 0 0 0 -1.2654 -4.7341 -1.8507 H 0 0 0 0 0 0 -3.0233 -4.7964 -1.7780 H 0 0 0 0 0 0 -2.2182 -3.3210 -2.2934 H 0 0 0 0 0 0 -0.2100 -2.7113 -0.6591 H 0 0 0 0 0 0 -0.5086 -2.8386 1.0750 H 0 0 0 0 0 0 -2.7079 0.8401 -1.8840 H 0 0 0 0 0 0 -3.8947 3.0226 -1.9273 H 0 0 0 0 0 0 -2.2531 4.0078 1.9234 H 0 0 0 0 0 0 -1.0589 1.8272 1.9805 H 0 0 0 0 0 0 0.7247 -0.9231 1.9766 H 0 0 0 0 0 0 3.2094 -0.7433 1.8705 H 0 0 0 0 0 0 2.9209 1.1340 -1.9933 H 0 0 0 0 0 0 0.4343 0.9572 -1.9007 H 0 0 0 0 0 0 4.9251 2.0068 1.6321 H 0 0 0 0 0 0 6.3785 2.1716 0.6139 H 0 0 0 0 0 0 4.8067 2.7580 0.0126 H 0 0 0 0 0 0 -2.1023 -4.5214 1.8781 H 0 0 0 0 0 0 -2.9242 -5.5255 0.6937 H 0 0 0 0 0 0 -1.1646 -5.4508 0.7108 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 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 13 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 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 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 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03814771 > 21 > CORINA 3.44 0027 09.01.2008 > 1 > -3.67176 > 3.63248e-05 > 1 $$$$ ZINC03814772 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.5761 0.2906 -0.3228 C 0 0 0 0 0 0 -4.4821 -1.0752 0.1784 S 0 0 0 0 0 0 -4.6398 -2.1472 -0.8138 O 0 0 0 0 0 0 -4.7351 -1.3368 1.6020 O 0 0 0 0 0 0 -2.8340 -0.3953 0.0164 C 0 0 0 0 0 0 -2.2434 0.2704 1.1060 C 0 0 0 0 0 0 -0.9605 0.8363 0.9643 C 0 0 0 0 0 0 -0.2603 0.7500 -0.2620 C 0 0 0 0 0 0 -0.8792 0.0900 -1.3493 C 0 0 0 0 0 0 -2.1611 -0.4799 -1.2159 C 0 0 0 0 0 0 1.0861 1.3406 -0.3955 C 0 0 0 0 0 0 1.3129 2.6651 0.0430 C 0 0 0 0 0 0 2.5849 3.2623 -0.0665 C 0 0 0 0 0 0 3.6540 2.5336 -0.6213 C 0 0 0 0 0 0 3.4454 1.2136 -1.0608 C 0 0 0 0 0 0 2.1734 0.6142 -0.9454 C 0 0 0 0 0 0 2.0025 -0.6748 -1.3806 O 0 0 0 0 0 0 2.5389 -1.6671 -0.6035 C 0 0 0 0 0 0 3.6814 -2.3610 -1.0499 C 0 0 0 0 0 0 4.2383 -3.3885 -0.2632 C 0 0 0 0 0 0 3.6492 -3.7290 0.9703 C 0 0 0 0 0 0 2.5014 -3.0439 1.4148 C 0 0 0 0 0 0 1.9457 -2.0163 0.6280 C 0 0 0 0 0 0 2.7900 4.6274 0.3903 C 0 0 0 0 0 0 2.9522 5.7132 0.7538 N 0 0 0 0 0 0 -5.3495 0.5654 -1.3504 H 0 0 0 0 0 0 -6.6047 -0.0558 -0.2479 H 0 0 0 0 0 0 -5.4172 1.1341 0.3448 H 0 0 0 0 0 0 -2.7735 0.3323 2.0459 H 0 0 0 0 0 0 -0.5066 1.3305 1.8114 H 0 0 0 0 0 0 -0.3634 0.0138 -2.2962 H 0 0 0 0 0 0 -2.6274 -0.9893 -2.0472 H 0 0 0 0 0 0 0.4958 3.2347 0.4626 H 0 0 0 0 0 0 4.6334 2.9826 -0.7107 H 0 0 0 0 0 0 4.2651 0.6523 -1.4849 H 0 0 0 0 0 0 4.1295 -2.1036 -1.9982 H 0 0 0 0 0 0 5.1149 -3.9176 -0.6077 H 0 0 0 0 0 0 4.0742 -4.5189 1.5730 H 0 0 0 0 0 0 2.0442 -3.3087 2.3572 H 0 0 0 0 0 0 1.0615 -1.4979 0.9679 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 2 0 0 0 2 5 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 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 24 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 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 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 3 0 0 0 M END > ZINC03814772 > 22 > CORINA 3.44 0027 09.01.2008 > 1 > -3.06352 > 6.79358e-05 > 1 $$$$ ZINC03814773 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.9598 -0.4487 -0.1001 C 0 0 0 0 0 0 -4.7923 0.8045 -0.7166 S 0 0 0 0 0 0 -5.0685 0.9909 -2.1477 O 0 0 0 0 0 0 -4.8489 1.9458 0.2065 O 0 0 0 0 0 0 -3.1886 0.0263 -0.5517 C 0 0 0 0 0 0 -2.4931 0.1129 0.6669 C 0 0 0 0 0 0 -1.2475 -0.5301 0.8077 C 0 0 0 0 0 0 -0.6842 -1.2664 -0.2649 C 0 0 0 0 0 0 -1.4116 -1.3571 -1.4796 C 0 0 0 0 0 0 -2.6585 -0.7162 -1.6220 C 0 0 0 0 0 0 0.6383 -1.9440 -0.1241 C 0 0 0 0 0 0 0.9072 -3.2008 -0.8245 C 0 0 0 0 0 0 2.0305 -3.8301 -0.7489 N 0 0 0 0 0 0 3.0233 -3.2970 0.0381 N 0 0 0 0 0 0 2.9542 -2.1658 0.7696 C 0 0 0 0 0 0 3.8957 -1.8242 1.4777 O 0 0 0 0 0 0 1.6692 -1.4506 0.6330 C 0 0 0 0 0 0 1.5237 -0.2514 1.2844 O 0 0 0 0 0 0 2.2500 0.8138 0.8161 C 0 0 0 0 0 0 1.8341 1.4935 -0.3478 C 0 0 0 0 0 0 2.5682 2.5987 -0.8216 C 0 0 0 0 0 0 3.7160 3.0303 -0.1301 C 0 0 0 0 0 0 4.1277 2.3605 1.0375 C 0 0 0 0 0 0 3.3924 1.2569 1.5130 C 0 0 0 0 0 0 4.4220 4.0903 -0.5872 F 0 0 0 0 0 0 -5.8776 -1.3420 -0.7146 H 0 0 0 0 0 0 -5.7227 -0.6718 0.9376 H 0 0 0 0 0 0 -6.9646 -0.0378 -0.1719 H 0 0 0 0 0 0 -2.9173 0.6760 1.4862 H 0 0 0 0 0 0 -0.7468 -0.4615 1.7621 H 0 0 0 0 0 0 -1.0181 -1.8889 -2.3331 H 0 0 0 0 0 0 -3.2060 -0.7754 -2.5520 H 0 0 0 0 0 0 0.0881 -3.5983 -1.4234 H 0 0 0 0 0 0 3.8783 -3.8304 0.0834 H 0 0 0 0 0 0 0.9494 1.1676 -0.8745 H 0 0 0 0 0 0 2.2530 3.1200 -1.7131 H 0 0 0 0 0 0 5.0080 2.6945 1.5659 H 0 0 0 0 0 0 3.7098 0.7390 2.4066 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 2 0 0 0 2 5 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 17 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 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03814773 > 22 > CORINA 3.44 0027 09.01.2008 > 1 > 15.1877 > 8.19734e-05 > 1 $$$$ ZINC03814808 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.1096 -0.8487 -1.7882 C 0 0 0 0 0 0 -4.7150 0.2621 -0.4011 S 0 0 0 0 0 0 -5.4238 -0.2472 0.7809 O 0 0 0 0 0 0 -4.9379 1.6378 -0.8661 O 0 0 0 0 0 0 -2.9581 0.0330 -0.1449 C 0 0 0 0 0 0 -2.0405 0.8135 -0.8740 C 0 0 0 0 0 0 -0.6572 0.6073 -0.7005 C 0 0 0 0 0 0 -0.1965 -0.3803 0.1988 C 0 0 0 0 0 0 -1.1227 -1.1691 0.9141 C 0 0 0 0 0 0 -2.5064 -0.9653 0.7399 C 0 0 0 0 0 0 1.2435 -0.6096 0.4010 C 0 0 0 0 0 0 2.3125 0.2043 0.2153 C 0 0 0 0 0 0 3.2419 -0.9168 0.1529 C 0 0 0 0 0 0 4.4615 -0.9772 0.0089 O 0 0 0 0 0 0 2.0671 -1.9033 0.3046 C 0 0 0 0 0 0 1.8017 -2.8154 -0.8865 C 0 0 0 0 0 0 2.2937 -4.1934 -0.4399 C 0 0 0 0 0 0 2.0411 -4.2292 1.0734 C 0 0 0 0 0 0 2.1613 -2.7760 1.5577 C 0 0 0 0 0 0 2.4956 1.6651 0.1266 C 0 0 0 0 0 0 3.6064 2.1965 -0.5643 C 0 0 0 0 0 0 3.7771 3.5911 -0.6643 C 0 0 0 0 0 0 2.8395 4.4609 -0.0750 C 0 0 0 0 0 0 1.7319 3.9357 0.6180 C 0 0 0 0 0 0 1.5603 2.5415 0.7200 C 0 0 0 0 0 0 -4.8711 -1.8703 -1.5020 H 0 0 0 0 0 0 -6.1730 -0.7595 -2.0000 H 0 0 0 0 0 0 -4.5302 -0.5475 -2.6578 H 0 0 0 0 0 0 -2.4036 1.5694 -1.5559 H 0 0 0 0 0 0 0.0427 1.2090 -1.2632 H 0 0 0 0 0 0 -0.7793 -1.9295 1.6000 H 0 0 0 0 0 0 -3.2246 -1.5606 1.2859 H 0 0 0 0 0 0 0.7333 -2.8600 -1.1008 H 0 0 0 0 0 0 2.3006 -2.4849 -1.7993 H 0 0 0 0 0 0 3.3655 -4.2732 -0.6302 H 0 0 0 0 0 0 1.8029 -5.0102 -0.9705 H 0 0 0 0 0 0 2.7270 -4.9000 1.5925 H 0 0 0 0 0 0 1.0289 -4.5901 1.2614 H 0 0 0 0 0 0 3.1130 -2.6344 2.0741 H 0 0 0 0 0 0 1.3795 -2.5459 2.2815 H 0 0 0 0 0 0 4.3341 1.5390 -1.0197 H 0 0 0 0 0 0 4.6298 3.9926 -1.1926 H 0 0 0 0 0 0 2.9722 5.5306 -0.1512 H 0 0 0 0 0 0 1.0147 4.6025 1.0746 H 0 0 0 0 0 0 0.7109 2.1515 1.2619 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 2 0 0 0 2 5 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 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 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 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03814808 > 23 > CORINA 3.44 0027 09.01.2008 > 1 > 22.4134 > 5.33227e-05 > 1 $$$$ ZINC00023049 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.1710 0.8042 0.2096 C 0 0 0 0 0 0 -0.3854 -0.7066 0.0909 C 0 0 0 0 0 0 -1.3772 -1.3424 0.8888 C 0 0 0 0 0 0 -1.6017 -2.7299 0.7613 C 0 0 0 0 0 0 -0.8617 -3.4936 -0.1550 C 0 0 0 0 0 0 0.1269 -2.8764 -0.9382 C 0 0 0 0 0 0 0.3893 -1.4952 -0.8119 C 0 0 0 0 0 0 1.4845 -0.9445 -1.6640 C 0 0 0 0 0 0 1.4320 -1.0307 -2.8912 O 0 0 0 0 0 0 2.6530 -0.3189 -0.9714 C 0 0 0 0 0 0 2.9388 -0.5703 0.3915 C 0 0 0 0 0 0 4.0477 0.0333 1.0174 C 0 0 0 0 0 0 4.9005 0.8984 0.2891 C 0 0 0 0 0 0 4.6201 1.1385 -1.0697 C 0 0 0 0 0 0 3.5121 0.5362 -1.6966 C 0 0 0 0 0 0 6.0032 1.5305 0.8198 O 0 0 0 0 0 0 6.3120 1.3046 2.1872 C 0 0 0 0 0 0 -2.2209 -0.5692 1.8997 C 0 0 0 0 0 0 -3.3838 0.1986 1.2880 C 0 0 0 0 0 0 -4.1630 -0.3348 0.2391 C 0 0 0 0 0 0 -5.2151 0.4587 -0.2546 C 0 0 0 0 0 0 -5.4088 1.7196 0.3381 C 0 0 0 0 0 0 -6.4052 2.5282 -0.0953 O 0 0 0 0 0 0 -4.6305 2.1734 1.3440 N 0 0 0 0 0 0 -3.6295 1.4219 1.8162 N 0 0 0 0 0 0 0.4852 1.0291 1.0507 H 0 0 0 0 0 0 0.2672 1.2412 -0.6870 H 0 0 0 0 0 0 -1.1078 1.3380 0.3614 H 0 0 0 0 0 0 -2.3553 -3.2188 1.3624 H 0 0 0 0 0 0 -1.0483 -4.5534 -0.2549 H 0 0 0 0 0 0 0.6970 -3.4719 -1.6385 H 0 0 0 0 0 0 2.3112 -1.2311 0.9725 H 0 0 0 0 0 0 4.2236 -0.1866 2.0592 H 0 0 0 0 0 0 5.2658 1.7928 -1.6374 H 0 0 0 0 0 0 3.3221 0.7367 -2.7422 H 0 0 0 0 0 0 5.5037 1.6389 2.8389 H 0 0 0 0 0 0 6.5210 0.2515 2.3798 H 0 0 0 0 0 0 7.2044 1.8712 2.4525 H 0 0 0 0 0 0 -1.5785 0.1132 2.4579 H 0 0 0 0 0 0 -2.6292 -1.2558 2.6414 H 0 0 0 0 0 0 -3.9583 -1.3092 -0.1776 H 0 0 0 0 0 0 -5.8496 0.1186 -1.0588 H 0 0 0 0 0 0 -6.3760 3.3240 0.4123 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 18 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 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 M END > ZINC00023049 > 24 > CORINA 3.44 0027 09.01.2008 > 1 > 35.7826 > 0.000111114 > 1 $$$$ ZINC03814799 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.6769 -0.2043 1.2737 C 0 0 0 0 0 0 -4.7926 -0.9983 -0.1050 S 0 0 0 0 0 0 -5.3749 -0.4848 -1.3524 O 0 0 0 0 0 0 -4.7663 -2.4422 0.1644 O 0 0 0 0 0 0 -3.1218 -0.3746 0.0295 C 0 0 0 0 0 0 -2.1931 -1.0369 0.8498 C 0 0 0 0 0 0 -0.8883 -0.5239 0.9837 C 0 0 0 0 0 0 -0.4970 0.6622 0.3046 C 0 0 0 0 0 0 -1.4583 1.3211 -0.5120 C 0 0 0 0 0 0 -2.7642 0.8058 -0.6434 C 0 0 0 0 0 0 -1.1204 2.4995 -1.2022 C 0 0 0 0 0 0 0.1707 3.0385 -1.0877 C 0 0 0 0 0 0 1.1414 2.4056 -0.2863 C 0 0 0 0 0 0 0.8178 1.2063 0.4122 C 0 0 0 0 0 0 1.8553 0.5365 1.2545 C 0 0 0 0 0 0 1.8892 0.7198 2.4704 O 0 0 0 0 0 0 2.8266 -0.3621 0.5573 C 0 0 0 0 0 0 2.6667 -0.7330 -0.8016 C 0 0 0 0 0 0 3.6025 -1.5827 -1.4254 C 0 0 0 0 0 0 4.7054 -2.0726 -0.7028 C 0 0 0 0 0 0 4.8729 -1.7139 0.6466 C 0 0 0 0 0 0 3.9386 -0.8650 1.2733 C 0 0 0 0 0 0 5.6012 -2.8886 -1.3044 F 0 0 0 0 0 0 2.4621 3.0254 -0.2098 C 0 0 0 0 0 0 3.5079 3.5128 -0.1497 N 0 0 0 0 0 0 -5.6365 0.8750 1.1467 H 0 0 0 0 0 0 -6.7107 -0.5430 1.2517 H 0 0 0 0 0 0 -5.2097 -0.4986 2.2107 H 0 0 0 0 0 0 -2.4864 -1.9399 1.3670 H 0 0 0 0 0 0 -0.2068 -1.0666 1.6233 H 0 0 0 0 0 0 -3.4990 1.3006 -1.2629 H 0 0 0 0 0 0 -1.8508 2.9994 -1.8233 H 0 0 0 0 0 0 0.4148 3.9477 -1.6207 H 0 0 0 0 0 0 1.8284 -0.3797 -1.3845 H 0 0 0 0 0 0 3.4783 -1.8639 -2.4610 H 0 0 0 0 0 0 5.7212 -2.0919 1.1984 H 0 0 0 0 0 0 4.0841 -0.5977 2.3113 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 2 0 0 0 2 5 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 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 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 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 24 25 3 0 0 0 M END > ZINC03814799 > 25 > CORINA 3.44 0027 09.01.2008 > 1 > -0.821009 > 7.6533e-05 > 1 $$$$ ZINC03951599 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -6.1151 1.8482 0.0710 C 0 0 0 0 0 0 -5.4552 0.5957 -0.0762 C 0 0 0 0 0 0 -4.1195 0.8296 0.1096 C 0 0 0 0 0 0 -3.9138 2.1549 0.3652 O 0 0 0 0 0 0 -5.1329 2.7590 0.3372 C 0 0 0 0 0 0 -2.9448 -0.0403 0.0857 C 0 0 0 0 0 0 -3.0892 -1.4353 -0.1264 C 0 0 0 0 0 0 -1.9700 -2.2947 -0.1597 C 0 0 0 0 0 0 -0.6808 -1.7451 0.0192 C 0 0 0 0 0 0 -0.5410 -0.3758 0.2208 C 0 0 0 0 0 0 -1.6470 0.4929 0.2657 C 0 0 0 0 0 0 0.9064 -0.0086 0.3992 C 0 0 2 0 0 0 1.4737 0.9042 -0.7075 C 0 0 0 0 0 0 2.6787 1.7072 -0.4619 C 0 0 0 0 0 0 3.3194 2.5534 -1.3316 C 0 0 0 0 0 0 4.4668 3.1802 -0.7605 C 0 0 0 0 0 0 4.6860 2.8046 0.5395 C 0 0 0 0 0 0 3.4841 1.6689 1.0911 S 0 0 0 0 0 0 0.9095 0.9747 -1.8023 O 0 0 0 0 0 0 1.5294 -1.4107 0.2936 C 0 0 0 0 0 0 2.7437 -1.5847 0.4682 O 0 0 0 0 0 0 0.5969 -2.3786 0.0520 N 0 0 0 0 0 0 0.8038 -3.7190 -0.1218 C 0 0 0 0 0 0 -0.0788 -4.5409 -0.3378 O 0 0 0 0 0 0 2.0524 -4.1727 -0.0533 N 0 0 0 0 0 0 -7.1723 2.0560 -0.0088 H 0 0 0 0 0 0 -5.8998 -0.3631 -0.2937 H 0 0 0 0 0 0 -5.1232 3.8235 0.5233 H 0 0 0 0 0 0 -4.0690 -1.8675 -0.2672 H 0 0 0 0 0 0 -2.1313 -3.3500 -0.3193 H 0 0 0 0 0 0 -1.4978 1.5519 0.4244 H 0 0 0 0 0 0 1.0495 0.4049 1.3956 H 0 0 0 0 0 0 3.0017 2.7370 -2.3487 H 0 0 0 0 0 0 5.0813 3.8732 -1.3179 H 0 0 0 0 0 0 5.4777 3.1198 1.2050 H 0 0 0 0 0 0 2.8042 -3.5171 0.1326 H 0 0 0 0 0 0 2.2123 -5.1573 -0.1845 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 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 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 31 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 19 2 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC03951599 > 26 > CORINA 3.44 0027 09.01.2008 > 1 > 12_R_20_13_10_32 > 24.5569 > 6.46977e-05 > 1 $$$$ ZINC03814683 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.8420 -2.8365 -1.2263 C 0 0 0 0 0 0 4.6181 -1.3452 -0.2070 S 0 0 0 0 0 0 5.1815 -0.2150 -0.9578 O 0 0 0 0 0 0 5.1094 -1.6607 1.1414 O 0 0 0 0 0 0 2.8421 -1.1374 -0.1239 C 0 0 0 0 0 0 2.1134 -1.7662 0.9026 C 0 0 0 0 0 0 0.7111 -1.6314 0.9440 C 0 0 0 0 0 0 0.0280 -0.8762 -0.0364 C 0 0 0 0 0 0 0.7759 -0.2678 -1.0709 C 0 0 0 0 0 0 2.1784 -0.3959 -1.1185 C 0 0 0 0 0 0 -1.4396 -0.7390 0.0198 C 0 0 0 0 0 0 -2.2189 -1.9228 -0.0182 C 0 0 0 0 0 0 -3.6154 -1.8158 0.0118 C 0 0 0 0 0 0 -4.2393 -0.5924 0.0779 C 0 0 0 0 0 0 -3.5054 0.6001 0.1231 C 0 0 0 0 0 0 -2.0893 0.5351 0.1004 C 0 0 0 0 0 0 -1.3389 1.8033 0.1723 C 0 0 0 0 0 0 -0.4161 2.0464 1.2147 C 0 0 0 0 0 0 0.2983 3.2589 1.2774 C 0 0 0 0 0 0 0.0916 4.2481 0.2994 C 0 0 0 0 0 0 -0.8293 4.0228 -0.7394 C 0 0 0 0 0 0 -1.5405 2.8081 -0.8001 C 0 0 0 0 0 0 0.7748 5.4145 0.3582 F 0 0 0 0 0 0 -5.5848 -0.7664 0.0925 O 0 0 0 0 0 0 -5.7922 -2.1546 0.0334 C 0 0 0 0 0 0 -4.5465 -2.8023 -0.0189 O 0 0 0 0 0 0 4.4071 -2.6617 -2.2076 H 0 0 0 0 0 0 5.9095 -3.0245 -1.3197 H 0 0 0 0 0 0 4.3568 -3.6765 -0.7349 H 0 0 0 0 0 0 2.6354 -2.3385 1.6561 H 0 0 0 0 0 0 0.1552 -2.1048 1.7410 H 0 0 0 0 0 0 0.2689 0.3104 -1.8304 H 0 0 0 0 0 0 2.7493 0.0770 -1.9050 H 0 0 0 0 0 0 -1.7524 -2.8946 -0.0805 H 0 0 0 0 0 0 -4.0174 1.5488 0.1861 H 0 0 0 0 0 0 -0.2502 1.2937 1.9717 H 0 0 0 0 0 0 1.0056 3.4338 2.0744 H 0 0 0 0 0 0 -0.9867 4.7848 -1.4881 H 0 0 0 0 0 0 -2.2434 2.6449 -1.6041 H 0 0 0 0 0 0 -6.3381 -2.4811 0.9194 H 0 0 0 0 0 0 -6.3712 -2.4008 -0.8576 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 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 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 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 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 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03814683 > 27 > CORINA 3.44 0027 09.01.2008 > 1 > 2.93057 > 8.21683e-05 > 1 $$$$ ZINC03814791 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.8474 -3.2937 -0.1513 C 0 0 0 0 0 0 -2.5914 -2.7861 0.5754 C 0 0 0 0 0 0 -2.0448 -3.8218 1.5710 C 0 0 0 0 0 0 -1.2845 -2.3333 -0.6552 S 0 0 0 0 0 0 -1.9334 -2.0005 -1.9322 O 0 0 0 0 0 0 -0.2819 -3.4075 -0.6309 O 0 0 0 0 0 0 -0.5496 -0.7755 0.0391 C 0 0 0 0 0 0 -1.3932 0.4505 0.0135 C 0 0 0 0 0 0 -2.7465 0.4834 -0.4118 C 0 0 0 0 0 0 -3.4822 1.6826 -0.4076 C 0 0 0 0 0 0 -2.8818 2.8750 0.0240 C 0 0 0 0 0 0 -1.5450 2.8637 0.4516 C 0 0 0 0 0 0 -0.7962 1.6635 0.4517 C 0 0 0 0 0 0 0.6358 1.6912 0.9272 C 0 0 0 0 0 0 1.1350 2.7661 1.2673 O 0 0 0 0 0 0 1.3060 0.5064 0.9844 N 0 0 0 0 0 0 0.7218 -0.6986 0.5075 C 0 0 0 0 0 0 1.5821 -1.7332 0.5240 O 0 0 0 0 0 0 2.6705 0.4791 1.5589 C 0 0 0 0 0 0 3.7743 0.3348 0.5194 C 0 0 0 0 0 0 4.7742 -0.6471 0.6901 C 0 0 0 0 0 0 5.7892 -0.8000 -0.2738 C 0 0 0 0 0 0 5.8139 0.0308 -1.4100 C 0 0 0 0 0 0 4.8253 1.0185 -1.5797 C 0 0 0 0 0 0 3.8092 1.1722 -0.6173 C 0 0 0 0 0 0 -3.7828 4.3447 0.0322 Cl 0 0 0 0 0 0 -3.6152 -4.1685 -0.7604 H 0 0 0 0 0 0 -4.6311 -3.5727 0.5529 H 0 0 0 0 0 0 -4.2583 -2.5359 -0.8186 H 0 0 0 0 0 0 -2.8423 -1.8746 1.1136 H 0 0 0 0 0 0 -1.7894 -4.7560 1.0685 H 0 0 0 0 0 0 -1.1382 -3.4556 2.0548 H 0 0 0 0 0 0 -2.7714 -4.0498 2.3507 H 0 0 0 0 0 0 -3.2602 -0.3964 -0.7614 H 0 0 0 0 0 0 -4.5097 1.6894 -0.7414 H 0 0 0 0 0 0 -1.0954 3.7898 0.7825 H 0 0 0 0 0 0 2.4658 -1.3958 0.4482 H 0 0 0 0 0 0 2.8943 1.3728 2.1444 H 0 0 0 0 0 0 2.7318 -0.3285 2.2900 H 0 0 0 0 0 0 4.7723 -1.2913 1.5583 H 0 0 0 0 0 0 6.5514 -1.5548 -0.1421 H 0 0 0 0 0 0 6.5932 -0.0864 -2.1493 H 0 0 0 0 0 0 4.8478 1.6608 -2.4485 H 0 0 0 0 0 0 3.0637 1.9420 -0.7587 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 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 17 2 0 0 0 7 8 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 26 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03814791 > 28 > CORINA 3.44 0027 09.01.2008 > 1 > 46.1248 > 7.30313e-05 > 1 $$$$ ZINC03814574 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 5.6734 -1.3897 -0.0341 C 0 0 0 0 0 0 5.3477 -2.7605 0.0406 C 0 0 0 0 0 0 3.9973 -3.1556 0.1036 C 0 0 0 0 0 0 3.0036 -2.1633 0.0861 C 0 0 0 0 0 0 3.2888 -0.7773 0.0044 C 0 0 0 0 0 0 4.6555 -0.4100 -0.0500 C 0 0 0 0 0 0 2.0155 -0.1057 0.0113 C 0 0 0 0 0 0 1.0650 -1.1047 0.0959 C 0 0 0 0 0 0 1.6409 -2.3495 0.1467 O 0 0 0 0 0 0 -0.3969 -1.0607 0.1216 C 0 0 0 0 0 0 -1.1034 -0.0389 -0.5542 C 0 0 0 0 0 0 -2.5123 -0.0006 -0.5317 C 0 0 0 0 0 0 -3.2241 -0.9917 0.1679 C 0 0 0 0 0 0 -2.5400 -2.0254 0.8338 C 0 0 0 0 0 0 -1.1307 -2.0567 0.8076 C 0 0 0 0 0 0 -5.0142 -0.9468 0.1745 S 0 0 0 0 0 0 -5.4699 0.3096 0.7816 O 0 0 0 0 0 0 -5.5159 -2.2473 0.6368 O 0 0 0 0 0 0 -5.3966 -0.8571 -1.4787 N 0 0 0 0 0 0 1.8926 1.3514 -0.0408 C 0 0 0 0 0 0 2.5550 2.0910 -1.0445 C 0 0 0 0 0 0 2.4291 3.4931 -1.0930 C 0 0 0 0 0 0 1.6405 4.1636 -0.1399 C 0 0 0 0 0 0 0.9770 3.4320 0.8622 C 0 0 0 0 0 0 1.1029 2.0300 0.9122 C 0 0 0 0 0 0 1.5195 5.5104 -0.1883 F 0 0 0 0 0 0 6.7115 -1.0875 -0.0761 H 0 0 0 0 0 0 6.1327 -3.5047 0.0538 H 0 0 0 0 0 0 3.7215 -4.1972 0.1660 H 0 0 0 0 0 0 4.9166 0.6366 -0.0976 H 0 0 0 0 0 0 -0.5642 0.7225 -1.0990 H 0 0 0 0 0 0 -3.0546 0.7811 -1.0442 H 0 0 0 0 0 0 -3.0977 -2.7857 1.3615 H 0 0 0 0 0 0 -0.6090 -2.8507 1.3229 H 0 0 0 0 0 0 -6.3702 -0.5725 -1.5606 H 0 0 0 0 0 0 -5.2566 -1.7756 -1.8932 H 0 0 0 0 0 0 3.1564 1.5862 -1.7869 H 0 0 0 0 0 0 2.9340 4.0589 -1.8617 H 0 0 0 0 0 0 0.3724 3.9502 1.5916 H 0 0 0 0 0 0 0.5900 1.4777 1.6867 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03814574 > 29 > CORINA 3.44 0027 09.01.2008 > 1 > -4.33541 > 7.24685e-05 > 1 $$$$ ZINC03814575 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -5.6132 -2.5495 0.0041 C 0 0 0 0 0 0 -5.7791 -1.1439 -0.0300 C 0 0 0 0 0 0 -4.6555 -0.2874 -0.0533 C 0 0 0 0 0 0 -3.3725 -0.8664 -0.0458 C 0 0 0 0 0 0 -3.2175 -2.2488 -0.0047 C 0 0 0 0 0 0 -4.3209 -3.1189 0.0192 C 0 0 0 0 0 0 -1.7579 -2.6054 0.0178 C 0 0 0 0 0 0 -1.1203 -1.2219 0.0260 C 0 0 0 0 0 0 -2.0499 -0.2386 -0.0619 C 0 0 0 0 0 0 -1.8160 1.2168 -0.0150 C 0 0 0 0 0 0 -0.9895 1.7796 0.9819 C 0 0 0 0 0 0 -0.7635 3.1700 1.0084 C 0 0 0 0 0 0 -1.3618 4.0001 0.0417 C 0 0 0 0 0 0 -2.1858 3.4414 -0.9536 C 0 0 0 0 0 0 -2.4129 2.0512 -0.9837 C 0 0 0 0 0 0 -1.1442 5.3352 0.0681 F 0 0 0 0 0 0 0.3440 -1.0425 -0.0057 C 0 0 0 0 0 0 0.9453 -0.1414 -0.9144 C 0 0 0 0 0 0 2.3450 0.0240 -0.9259 C 0 0 0 0 0 0 3.1397 -0.7139 -0.0279 C 0 0 0 0 0 0 2.5506 -1.6206 0.8733 C 0 0 0 0 0 0 1.1507 -1.7846 0.8850 C 0 0 0 0 0 0 4.9206 -0.5287 -0.0402 S 0 0 0 0 0 0 5.3089 0.2243 -1.2397 O 0 0 0 0 0 0 5.3806 -0.1321 1.2963 O 0 0 0 0 0 0 5.4623 -2.1196 -0.2898 N 0 0 0 0 0 0 -6.4820 -3.1916 0.0229 H 0 0 0 0 0 0 -6.7735 -0.7218 -0.0353 H 0 0 0 0 0 0 -4.7823 0.7849 -0.0708 H 0 0 0 0 0 0 -4.1861 -4.1903 0.0509 H 0 0 0 0 0 0 -1.4745 -3.1652 -0.8738 H 0 0 0 0 0 0 -1.5029 -3.1757 0.9108 H 0 0 0 0 0 0 -0.5280 1.1483 1.7275 H 0 0 0 0 0 0 -0.1316 3.6039 1.7691 H 0 0 0 0 0 0 -2.6401 4.0835 -1.6934 H 0 0 0 0 0 0 -3.0406 1.6265 -1.7540 H 0 0 0 0 0 0 0.3377 0.4257 -1.6051 H 0 0 0 0 0 0 2.8109 0.7134 -1.6153 H 0 0 0 0 0 0 3.1809 -2.1775 1.5518 H 0 0 0 0 0 0 0.7023 -2.4731 1.5865 H 0 0 0 0 0 0 5.3162 -2.3603 -1.2674 H 0 0 0 0 0 0 6.4528 -2.1527 -0.0588 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 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 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03814575 > 29 > CORINA 3.44 0027 09.01.2008 > 1 > 16.2824 > 8.88295e-05 > 1 $$$$ ZINC03814534 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.8009 4.0909 -0.0796 C 0 0 0 0 0 0 -4.0608 2.5961 -0.0945 C 0 0 0 0 0 0 -5.3266 2.0590 -0.1458 C 0 0 0 0 0 0 -5.4524 0.6503 -0.1539 C 0 0 0 0 0 0 -4.4291 -0.1930 -0.1176 N 0 0 0 0 0 0 -3.1936 0.3394 -0.0663 C 0 0 0 0 0 0 -2.9987 1.7411 -0.0550 N 0 0 0 0 0 0 -1.6710 2.0791 -0.0017 N 0 0 0 0 0 0 -1.0519 0.9185 0.0120 C 0 0 0 0 0 0 -1.9325 -0.2020 -0.0091 C 0 0 0 0 0 0 -1.6100 -1.6325 0.0390 C 0 0 0 0 0 0 -0.6710 -2.1221 0.9739 C 0 0 0 0 0 0 -0.3572 -3.4943 1.0172 C 0 0 0 0 0 0 -0.9843 -4.3888 0.1312 C 0 0 0 0 0 0 -1.9261 -3.9108 -0.7978 C 0 0 0 0 0 0 -2.2389 -2.5384 -0.8433 C 0 0 0 0 0 0 -0.6832 -5.7076 0.1730 F 0 0 0 0 0 0 0.4175 0.9027 0.0246 C 0 0 0 0 0 0 1.1321 1.8170 0.8324 C 0 0 0 0 0 0 2.5418 1.8056 0.8523 C 0 0 0 0 0 0 3.2404 0.8704 0.0654 C 0 0 0 0 0 0 2.5437 -0.0369 -0.7550 C 0 0 0 0 0 0 1.1341 -0.0191 -0.7722 C 0 0 0 0 0 0 5.0304 0.8875 0.0484 S 0 0 0 0 0 0 5.4988 1.4920 1.3031 O 0 0 0 0 0 0 5.5019 -0.4438 -0.3563 O 0 0 0 0 0 0 5.4486 2.0410 -1.2962 C 0 0 0 0 0 0 -4.7297 4.6594 -0.1176 H 0 0 0 0 0 0 -3.2641 4.3698 0.8276 H 0 0 0 0 0 0 -3.1888 4.3746 -0.9363 H 0 0 0 0 0 0 -6.2074 2.6932 -0.1773 H 0 0 0 0 0 0 -6.4398 0.1994 -0.1927 H 0 0 0 0 0 0 -0.1844 -1.4493 1.6651 H 0 0 0 0 0 0 0.3631 -3.8649 1.7310 H 0 0 0 0 0 0 -2.4091 -4.6007 -1.4732 H 0 0 0 0 0 0 -2.9678 -2.1875 -1.5595 H 0 0 0 0 0 0 0.5910 2.5292 1.4391 H 0 0 0 0 0 0 3.0903 2.5021 1.4703 H 0 0 0 0 0 0 3.0934 -0.7445 -1.3595 H 0 0 0 0 0 0 0.5975 -0.7183 -1.3977 H 0 0 0 0 0 0 5.0334 3.0189 -1.0641 H 0 0 0 0 0 0 6.5326 2.1019 -1.3644 H 0 0 0 0 0 0 5.0369 1.6604 -2.2281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 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 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03814534 > 29 > CORINA 3.44 0027 09.01.2008 > 1 > -24.7331 > 0.000119273 > 1 $$$$ ZINC03814577 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.1707 5.7433 1.3449 C 0 0 0 0 0 0 1.9545 5.0497 0.3856 O 0 0 0 0 0 0 1.8873 3.6725 0.3568 C 0 0 0 0 0 0 1.0858 2.9004 1.2348 C 0 0 0 0 0 0 1.0721 1.4953 1.1411 C 0 0 0 0 0 0 1.8538 0.8349 0.1717 C 0 0 0 0 0 0 2.6515 1.6005 -0.7035 C 0 0 0 0 0 0 2.6686 3.0049 -0.6111 C 0 0 0 0 0 0 3.4442 3.7149 -1.4652 F 0 0 0 0 0 0 1.8282 -0.6263 0.0764 C 0 0 0 0 0 0 3.0259 -1.4254 0.0515 C 0 0 0 0 0 0 4.4240 -1.2019 0.0879 C 0 0 0 0 0 0 5.3346 -2.2813 0.0447 C 0 0 0 0 0 0 4.8678 -3.6105 -0.0316 C 0 0 0 0 0 0 3.4829 -3.8642 -0.0617 C 0 0 0 0 0 0 2.5975 -2.7749 -0.0183 C 0 0 0 0 0 0 1.2216 -2.8207 -0.0302 O 0 0 0 0 0 0 0.7787 -1.5230 0.0216 C 0 0 0 0 0 0 -0.6701 -1.3259 -0.0065 C 0 0 0 0 0 0 -1.2339 -0.1855 -0.6242 C 0 0 0 0 0 0 -2.6307 0.0030 -0.6531 C 0 0 0 0 0 0 -3.4732 -0.9572 -0.0631 C 0 0 0 0 0 0 -2.9318 -2.1059 0.5419 C 0 0 0 0 0 0 -1.5341 -2.2875 0.5674 C 0 0 0 0 0 0 -5.2504 -0.7429 -0.1046 S 0 0 0 0 0 0 -5.5743 0.3231 -1.0613 O 0 0 0 0 0 0 -5.7724 -0.7250 1.2673 O 0 0 0 0 0 0 -5.7891 -2.1901 -0.8134 N 0 0 0 0 0 0 1.4532 5.4715 2.3628 H 0 0 0 0 0 0 1.3333 6.8153 1.2337 H 0 0 0 0 0 0 0.1058 5.5555 1.2014 H 0 0 0 0 0 0 0.4714 3.3621 1.9918 H 0 0 0 0 0 0 0.4555 0.9244 1.8211 H 0 0 0 0 0 0 3.2528 1.1196 -1.4606 H 0 0 0 0 0 0 4.7946 -0.1899 0.1542 H 0 0 0 0 0 0 6.3989 -2.0881 0.0727 H 0 0 0 0 0 0 5.5717 -4.4315 -0.0634 H 0 0 0 0 0 0 3.1000 -4.8718 -0.1159 H 0 0 0 0 0 0 -0.5926 0.5521 -1.0848 H 0 0 0 0 0 0 -3.0581 0.8768 -1.1237 H 0 0 0 0 0 0 -3.5950 -2.8357 0.9838 H 0 0 0 0 0 0 -1.1222 -3.1699 1.0362 H 0 0 0 0 0 0 -5.5911 -2.1551 -1.8107 H 0 0 0 0 0 0 -6.7907 -2.2656 -0.6508 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 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 18 2 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 35 1 0 0 0 13 14 1 0 0 0 13 36 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 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 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 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03814577 > 29 > CORINA 3.44 0027 09.01.2008 > 1 > 6.65093 > 8.82768e-05 > 1 $$$$ ZINC03814803 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.6019 -4.1116 -1.4137 C 0 0 0 0 0 0 3.7705 -2.6566 -0.3328 S 0 0 0 0 0 0 4.5923 -1.6740 -1.0524 O 0 0 0 0 0 0 4.1810 -3.1443 0.9910 O 0 0 0 0 0 0 2.1039 -2.0150 -0.2055 C 0 0 0 0 0 0 1.2495 -2.4859 0.8082 C 0 0 0 0 0 0 -0.0747 -2.0094 0.8818 C 0 0 0 0 0 0 -0.5567 -1.0664 -0.0556 C 0 0 0 0 0 0 0.3118 -0.6194 -1.0789 C 0 0 0 0 0 0 1.6374 -1.0899 -1.1569 C 0 0 0 0 0 0 -1.9426 -0.5683 0.0319 C 0 0 0 0 0 0 -3.0087 -1.4924 -0.0055 C 0 0 0 0 0 0 -4.3351 -1.0369 0.0441 C 0 0 0 0 0 0 -4.5563 0.3462 0.1268 C 0 0 0 0 0 0 -3.5555 1.2462 0.1666 N 0 0 0 0 0 0 -2.2773 0.8099 0.1362 C 0 0 0 0 0 0 -1.2771 1.8914 0.2185 C 0 0 0 0 0 0 -1.3315 3.0110 -0.6357 C 0 0 0 0 0 0 -0.3416 4.0063 -0.5420 C 0 0 0 0 0 0 0.6751 3.8558 0.4167 C 0 0 0 0 0 0 0.7319 2.8029 1.2521 N 0 0 0 0 0 0 -0.2212 1.8541 1.1525 C 0 0 0 0 0 0 1.7699 4.8613 0.5828 C 0 0 0 0 0 0 2.4744 5.4552 -0.6170 C 0 0 0 0 0 0 3.2036 4.4890 0.2839 C 0 0 0 0 0 0 -5.6534 -2.1484 -0.0050 Cl 0 0 0 0 0 0 3.2149 -3.7917 -2.3783 H 0 0 0 0 0 0 4.5871 -4.5564 -1.5362 H 0 0 0 0 0 0 2.9270 -4.8237 -0.9447 H 0 0 0 0 0 0 1.6200 -3.2004 1.5296 H 0 0 0 0 0 0 -0.7165 -2.3656 1.6752 H 0 0 0 0 0 0 -0.0326 0.1008 -1.8079 H 0 0 0 0 0 0 2.3025 -0.7391 -1.9331 H 0 0 0 0 0 0 -2.8098 -2.5511 -0.0835 H 0 0 0 0 0 0 -5.5605 0.7424 0.1610 H 0 0 0 0 0 0 -2.1236 3.1013 -1.3648 H 0 0 0 0 0 0 -0.3655 4.8688 -1.1916 H 0 0 0 0 0 0 -0.1311 1.0289 1.8437 H 0 0 0 0 0 0 1.5814 5.5078 1.4376 H 0 0 0 0 0 0 2.1933 5.0964 -1.6052 H 0 0 0 0 0 0 2.7742 6.4995 -0.5640 H 0 0 0 0 0 0 3.9759 4.8972 0.9321 H 0 0 0 0 0 0 3.3893 3.4844 -0.0920 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 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 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 26 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 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 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03814803 > 30 > CORINA 3.44 0027 09.01.2008 > 1 > -50.2791 > 3.61029e-05 > 1 $$$$ ZINC03814538 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 5.3392 -1.7297 0.7360 C 0 0 0 0 0 0 4.6091 -0.3917 -0.2589 S 0 0 0 0 0 0 5.0949 -0.5582 -1.6356 O 0 0 0 0 0 0 4.8421 0.8658 0.4645 O 0 0 0 0 0 0 2.8535 -0.7410 -0.2340 C 0 0 0 0 0 0 2.0562 -0.2282 0.8071 C 0 0 0 0 0 0 0.6821 -0.5378 0.8495 C 0 0 0 0 0 0 0.1089 -1.3607 -0.1470 C 0 0 0 0 0 0 0.9196 -1.8831 -1.1785 C 0 0 0 0 0 0 2.2946 -1.5758 -1.2210 C 0 0 0 0 0 0 -1.3300 -1.6869 -0.1241 C 0 0 0 0 0 0 -2.3426 -0.8434 0.1474 C 0 0 0 0 0 0 -3.6685 -1.5657 0.1584 C 0 0 0 0 0 0 -3.3313 -3.0267 -0.0868 C 0 0 0 0 0 0 -1.8235 -3.1081 -0.2553 C 0 0 0 0 0 0 -4.2596 -3.9224 -0.8826 C 0 0 0 0 0 0 -4.1051 -4.1364 0.5968 C 0 0 0 0 0 0 -2.2580 0.6237 0.2737 C 0 0 0 0 0 0 -2.9564 1.2697 1.3275 C 0 0 0 0 0 0 -2.8885 2.6732 1.4839 C 0 0 0 0 0 0 -2.1137 3.3977 0.5645 C 0 0 0 0 0 0 -1.4396 2.7744 -0.4649 C 0 0 0 0 0 0 -1.4912 1.3836 -0.6447 C 0 0 0 0 0 0 -0.7749 3.7008 -1.2002 O 0 0 0 0 0 0 -1.0457 4.9384 -0.5940 C 0 0 0 0 0 0 -1.8923 4.7351 0.5088 O 0 0 0 0 0 0 5.1069 -2.6839 0.2689 H 0 0 0 0 0 0 6.4164 -1.5804 0.7646 H 0 0 0 0 0 0 4.9294 -1.6847 1.7424 H 0 0 0 0 0 0 2.5015 0.4056 1.5606 H 0 0 0 0 0 0 0.0705 -0.1383 1.6460 H 0 0 0 0 0 0 0.4898 -2.5112 -1.9454 H 0 0 0 0 0 0 2.9224 -1.9657 -2.0096 H 0 0 0 0 0 0 -4.1761 -1.4412 1.1149 H 0 0 0 0 0 0 -4.3109 -1.1844 -0.6362 H 0 0 0 0 0 0 -1.3867 -3.7322 0.5250 H 0 0 0 0 0 0 -1.5659 -3.5251 -1.2290 H 0 0 0 0 0 0 -5.1995 -3.4986 -1.2313 H 0 0 0 0 0 0 -3.8109 -4.6608 -1.5444 H 0 0 0 0 0 0 -3.5533 -5.0173 0.9195 H 0 0 0 0 0 0 -4.9428 -3.8560 1.2325 H 0 0 0 0 0 0 -3.5408 0.6891 2.0261 H 0 0 0 0 0 0 -3.4116 3.1756 2.2838 H 0 0 0 0 0 0 -0.9571 0.9173 -1.4591 H 0 0 0 0 0 0 -1.5318 5.5993 -1.3126 H 0 0 0 0 0 0 -0.1121 5.3931 -0.2601 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 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03814538 > 31 > CORINA 3.44 0027 09.01.2008 > 1 > 21.3645 > 8.52476e-05 > 1 $$$$ ZINC01485832 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.8855 1.8348 -0.6438 C 0 0 0 0 0 0 -4.6726 0.1815 0.0875 S 0 0 0 0 0 0 -5.3083 -0.7832 -0.8202 O 0 0 0 0 0 0 -5.0916 0.2673 1.4931 O 0 0 0 0 0 0 -2.9038 -0.0893 0.0448 C 0 0 0 0 0 0 -2.1037 0.3749 1.1062 C 0 0 0 0 0 0 -0.7068 0.1997 1.0534 C 0 0 0 0 0 0 -0.1141 -0.4354 -0.0610 C 0 0 0 0 0 0 -0.9217 -0.8856 -1.1284 C 0 0 0 0 0 0 -2.3191 -0.7087 -1.0769 C 0 0 0 0 0 0 1.3505 -0.6088 -0.1057 C 0 0 0 0 0 0 2.2388 0.3902 0.0388 C 0 0 0 0 0 0 3.5667 -0.2282 0.1950 C 0 0 0 0 0 0 4.6417 0.3576 0.3023 O 0 0 0 0 0 0 3.4091 -1.5592 0.2327 O 0 0 0 0 0 0 2.0621 -1.9383 0.0225 C 0 0 0 0 0 0 2.0115 -2.8426 -1.2136 C 0 0 0 0 0 0 2.4584 -4.2128 -0.6917 C 0 0 0 0 0 0 2.0779 -4.2485 0.7991 C 0 0 0 0 0 0 1.5707 -2.8432 1.1582 C 0 0 0 0 0 0 1.9667 1.8446 -0.0151 C 0 0 0 0 0 0 2.5931 2.7159 0.9035 C 0 0 0 0 0 0 2.3222 4.0976 0.8702 C 0 0 0 0 0 0 1.4227 4.6177 -0.0799 C 0 0 0 0 0 0 0.7952 3.7554 -0.9991 C 0 0 0 0 0 0 1.0656 2.3735 -0.9672 C 0 0 0 0 0 0 -4.5028 1.8234 -1.6616 H 0 0 0 0 0 0 -5.9481 2.0683 -0.6474 H 0 0 0 0 0 0 -4.3469 2.5606 -0.0387 H 0 0 0 0 0 0 -2.5672 0.8578 1.9548 H 0 0 0 0 0 0 -0.0931 0.5556 1.8693 H 0 0 0 0 0 0 -0.4814 -1.3483 -1.9987 H 0 0 0 0 0 0 -2.9479 -1.0463 -1.8886 H 0 0 0 0 0 0 0.9905 -2.9330 -1.5797 H 0 0 0 0 0 0 2.6291 -2.4810 -2.0369 H 0 0 0 0 0 0 3.5411 -4.3054 -0.7916 H 0 0 0 0 0 0 2.0091 -5.0315 -1.2550 H 0 0 0 0 0 0 2.9530 -4.5028 1.3991 H 0 0 0 0 0 0 1.3157 -5.0017 1.0027 H 0 0 0 0 0 0 1.9125 -2.5105 2.1390 H 0 0 0 0 0 0 0.4802 -2.8573 1.1816 H 0 0 0 0 0 0 3.2878 2.3303 1.6367 H 0 0 0 0 0 0 2.8087 4.7585 1.5731 H 0 0 0 0 0 0 1.2188 5.6786 -0.1061 H 0 0 0 0 0 0 0.1098 4.1551 -1.7322 H 0 0 0 0 0 0 0.5829 1.7240 -1.6825 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 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 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 36 1 0 0 0 18 37 1 0 0 0 19 20 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 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01485832 > 32 > CORINA 3.44 0027 09.01.2008 > 1 > 17.0061 > 0.000129811 > 1 $$$$ ZINC03814509 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 0.5884 4.8025 0.2984 C 0 0 0 0 0 0 -0.3574 3.8789 0.7740 C 0 0 0 0 0 0 -0.0874 2.4997 0.7074 C 0 0 0 0 0 0 1.1195 2.0185 0.1467 C 0 0 0 0 0 0 2.0886 2.9620 -0.3007 C 0 0 0 0 0 0 1.8080 4.3439 -0.2303 C 0 0 0 0 0 0 3.4388 2.5301 -0.8840 C 0 0 0 0 0 0 4.1253 1.0568 -0.0593 S 0 0 0 0 0 0 2.6885 0.0578 0.0586 C 0 0 0 0 0 0 1.4442 0.5896 0.0987 C 0 0 0 0 0 0 0.5736 -0.4958 0.0722 N 0 0 0 0 0 0 1.2632 -1.6686 0.1116 N 0 0 0 0 0 0 2.5611 -1.3572 0.0945 C 0 0 0 0 0 0 3.6104 -2.4522 0.0900 C 0 0 0 0 0 0 3.4451 -3.2433 1.1517 F 0 0 0 0 0 0 3.4885 -3.1897 -1.0150 F 0 0 0 0 0 0 4.8467 -1.9564 0.1282 F 0 0 0 0 0 0 -0.8369 -0.5459 -0.0070 C 0 0 0 0 0 0 -1.5632 -1.3603 0.8899 C 0 0 0 0 0 0 -2.9692 -1.4238 0.8080 C 0 0 0 0 0 0 -3.6435 -0.6804 -0.1797 C 0 0 0 0 0 0 -2.9274 0.1287 -1.0832 C 0 0 0 0 0 0 -1.5212 0.1890 -1.0013 C 0 0 0 0 0 0 -5.4317 -0.7443 -0.2618 S 0 0 0 0 0 0 -5.8603 -2.1048 -0.6074 O 0 0 0 0 0 0 -5.9050 0.4235 -1.0161 O 0 0 0 0 0 0 -5.8986 -0.4793 1.3506 N 0 0 0 0 0 0 0.3849 5.8628 0.3516 H 0 0 0 0 0 0 -1.2864 4.2284 1.2010 H 0 0 0 0 0 0 -0.8166 1.8168 1.1145 H 0 0 0 0 0 0 2.5339 5.0642 -0.5800 H 0 0 0 0 0 0 4.1667 3.3391 -0.8133 H 0 0 0 0 0 0 3.3048 2.3094 -1.9434 H 0 0 0 0 0 0 -1.0374 -1.9386 1.6366 H 0 0 0 0 0 0 -3.5360 -2.0428 1.4885 H 0 0 0 0 0 0 -3.4596 0.6915 -1.8366 H 0 0 0 0 0 0 -0.9684 0.7990 -1.7012 H 0 0 0 0 0 0 -6.8651 -0.7820 1.4507 H 0 0 0 0 0 0 -5.8113 0.5135 1.5539 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 10 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 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 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 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC03814509 > 33 > CORINA 3.44 0027 09.01.2008 > 1 > 29.46 > 4.05147e-05 > 1 $$$$ ZINC03814677 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.0336 -1.9961 -0.6916 C 0 0 0 0 0 0 -2.4293 -1.8099 -0.6295 C 0 0 0 0 0 0 -2.9697 -0.9024 0.2994 C 0 0 0 0 0 0 -2.1284 -0.1904 1.1738 C 0 0 0 0 0 0 -0.7340 -0.3836 1.1070 C 0 0 0 0 0 0 -0.1706 -1.2806 0.1698 C 0 0 0 0 0 0 1.2895 -1.4771 0.0921 C 0 0 0 0 0 0 1.8029 -2.7787 0.2888 C 0 0 0 0 0 0 3.1855 -3.0298 0.2499 C 0 0 0 0 0 0 4.0788 -1.9722 0.0107 C 0 0 0 0 0 0 3.5816 -0.6732 -0.1924 C 0 0 0 0 0 0 2.1943 -0.4078 -0.1621 C 0 0 0 0 0 0 1.7413 0.9744 -0.4062 C 0 0 0 0 0 0 0.8717 1.2736 -1.4903 C 0 0 0 0 0 0 0.4243 2.5924 -1.7318 C 0 0 0 0 0 0 0.8728 3.6015 -0.8674 C 0 0 0 0 0 0 1.7217 3.3264 0.1829 C 0 0 0 0 0 0 2.1774 2.0241 0.4403 C 0 0 0 0 0 0 1.9981 4.4715 0.8565 O 0 0 0 0 0 0 1.2896 5.4873 0.1928 C 0 0 0 0 0 0 0.5888 4.9279 -0.8883 O 0 0 0 0 0 0 5.4132 -2.1996 -0.0278 F 0 0 0 0 0 0 3.6500 -4.2866 0.4459 F 0 0 0 0 0 0 -4.7449 -0.6838 0.3777 S 0 0 0 0 0 0 -5.2458 -0.2682 -0.9381 O 0 0 0 0 0 0 -5.0753 0.0664 1.5962 O 0 0 0 0 0 0 -5.3072 -2.2664 0.6351 N 0 0 0 0 0 0 -0.6225 -2.6870 -1.4137 H 0 0 0 0 0 0 -3.0924 -2.3499 -1.2900 H 0 0 0 0 0 0 -2.5541 0.5020 1.8857 H 0 0 0 0 0 0 -0.0897 0.1698 1.7755 H 0 0 0 0 0 0 1.1289 -3.5996 0.4844 H 0 0 0 0 0 0 4.2784 0.1293 -0.3854 H 0 0 0 0 0 0 0.5383 0.4788 -2.1418 H 0 0 0 0 0 0 -0.2409 2.8193 -2.5516 H 0 0 0 0 0 0 2.8391 1.8334 1.2721 H 0 0 0 0 0 0 1.9873 6.2410 -0.1742 H 0 0 0 0 0 0 0.5853 5.9536 0.8828 H 0 0 0 0 0 0 -6.3058 -2.2795 0.4398 H 0 0 0 0 0 0 -5.1302 -2.5179 1.6048 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 24 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 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC03814677 > 34 > CORINA 3.44 0027 09.01.2008 > 1 > 6.81366 > 8.21298e-05 > 1 $$$$ ZINC03814524 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.9324 -3.9738 1.6547 C 0 0 0 0 0 0 -0.5685 -3.1980 0.3764 C 0 0 0 0 0 0 -0.6022 -1.6939 0.5699 C 0 0 0 0 0 0 0.6459 -1.2231 0.4653 C 0 0 0 0 0 0 1.5674 -2.3498 0.2179 C 0 0 0 0 0 0 2.7894 -2.3280 0.0919 O 0 0 0 0 0 0 0.8062 -3.4563 0.1273 O 0 0 0 0 0 0 0.9721 0.1164 0.4843 O 0 0 0 0 0 0 2.2760 0.5170 0.3627 C 0 0 0 0 0 0 3.0697 0.6781 1.5120 C 0 0 0 0 0 0 4.4039 1.1026 1.3841 C 0 0 0 0 0 0 4.9328 1.3716 0.1084 C 0 0 0 0 0 0 4.1446 1.2283 -1.0783 C 0 0 0 0 0 0 2.8071 0.8051 -0.9092 C 0 0 0 0 0 0 4.8910 1.5622 -2.2725 C 0 0 0 0 0 0 6.1806 1.9329 -1.9771 C 0 0 0 0 0 0 6.5609 1.9063 -0.2818 S 0 0 0 0 0 0 -1.8120 -0.8456 0.5383 C 0 0 0 0 0 0 -1.8967 0.2381 -0.3669 C 0 0 0 0 0 0 -3.0458 1.0533 -0.3935 C 0 0 0 0 0 0 -4.1058 0.7919 0.4950 C 0 0 0 0 0 0 -4.0333 -0.2858 1.3980 C 0 0 0 0 0 0 -2.8829 -1.0998 1.4243 C 0 0 0 0 0 0 -5.5863 1.7966 0.4297 S 0 0 0 0 0 0 -5.2280 3.1130 -0.1153 O 0 0 0 0 0 0 -6.2745 1.6887 1.7233 O 0 0 0 0 0 0 -6.6314 0.9663 -0.8081 C 0 0 0 0 0 0 -1.4036 -3.6523 -0.8316 C 0 0 0 0 0 0 -1.9958 -3.9135 1.8793 H 0 0 0 0 0 0 -0.6910 -5.0318 1.5462 H 0 0 0 0 0 0 -0.3821 -3.6014 2.5196 H 0 0 0 0 0 0 2.6560 0.4672 2.4876 H 0 0 0 0 0 0 5.0277 1.2204 2.2569 H 0 0 0 0 0 0 2.1837 0.6860 -1.7794 H 0 0 0 0 0 0 4.4731 1.5164 -3.2665 H 0 0 0 0 0 0 6.9530 2.2277 -2.6741 H 0 0 0 0 0 0 -1.0831 0.4511 -1.0459 H 0 0 0 0 0 0 -3.1166 1.8842 -1.0811 H 0 0 0 0 0 0 -4.8550 -0.4702 2.0756 H 0 0 0 0 0 0 -2.8292 -1.9019 2.1436 H 0 0 0 0 0 0 -6.1080 0.9538 -1.7612 H 0 0 0 0 0 0 -6.8428 -0.0457 -0.4711 H 0 0 0 0 0 0 -7.5576 1.5297 -0.8996 H 0 0 0 0 0 0 -1.1037 -3.1269 -1.7389 H 0 0 0 0 0 0 -1.2795 -4.7201 -1.0143 H 0 0 0 0 0 0 -2.4659 -3.4639 -0.6746 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 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 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 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03814524 > 35 > CORINA 3.44 0027 09.01.2008 > 1 > -12.4712 > 0.000107491 > 1 $$$$ ZINC03814825 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.3892 -3.9926 1.6002 C 0 0 0 0 0 0 -0.0481 -3.1377 0.3667 C 0 0 0 0 0 0 -0.2341 -1.6519 0.6089 C 0 0 0 0 0 0 0.9663 -1.0615 0.5766 C 0 0 0 0 0 0 2.0017 -2.0876 0.3357 C 0 0 0 0 0 0 3.2212 -1.9493 0.2723 O 0 0 0 0 0 0 1.3540 -3.2566 0.1723 O 0 0 0 0 0 0 1.1575 0.3023 0.6558 O 0 0 0 0 0 0 2.4141 0.8400 0.5688 C 0 0 0 0 0 0 3.1745 1.0395 1.7384 C 0 0 0 0 0 0 4.4602 1.6049 1.6517 C 0 0 0 0 0 0 4.9678 1.9681 0.3926 C 0 0 0 0 0 0 4.2184 1.7903 -0.8074 C 0 0 0 0 0 0 2.9288 1.2235 -0.6874 C 0 0 0 0 0 0 5.0172 2.2654 -1.9041 C 0 0 0 0 0 0 6.2012 2.7069 -1.3728 C 0 0 0 0 0 0 6.1665 2.5280 0.0011 N 0 0 0 0 0 0 -1.5178 -0.9212 0.5490 C 0 0 0 0 0 0 -1.6646 0.1883 -0.3162 C 0 0 0 0 0 0 -2.8848 0.8912 -0.3700 C 0 0 0 0 0 0 -3.9553 0.4914 0.4517 C 0 0 0 0 0 0 -3.8213 -0.6129 1.3148 C 0 0 0 0 0 0 -2.5997 -1.3140 1.3686 C 0 0 0 0 0 0 -5.5224 1.3510 0.3478 S 0 0 0 0 0 0 -5.2694 2.7205 -0.1200 O 0 0 0 0 0 0 -6.2622 1.1154 1.5952 O 0 0 0 0 0 0 -6.4155 0.4837 -0.9803 C 0 0 0 0 0 0 -0.7840 -3.6229 -0.8928 C 0 0 0 0 0 0 -1.4620 -4.0435 1.7772 H 0 0 0 0 0 0 -0.0410 -5.0176 1.4679 H 0 0 0 0 0 0 0.0845 -3.6015 2.5014 H 0 0 0 0 0 0 2.7704 0.7514 2.6980 H 0 0 0 0 0 0 5.0483 1.7507 2.5439 H 0 0 0 0 0 0 2.3356 1.0736 -1.5746 H 0 0 0 0 0 0 4.7283 2.2653 -2.9448 H 0 0 0 0 0 0 7.0647 3.1325 -1.8666 H 0 0 0 0 0 0 6.9283 2.7727 0.6162 H 0 0 0 0 0 0 -0.8437 0.5075 -0.9430 H 0 0 0 0 0 0 -3.0028 1.7410 -1.0273 H 0 0 0 0 0 0 -4.6523 -0.9042 1.9415 H 0 0 0 0 0 0 -2.5024 -2.1376 2.0582 H 0 0 0 0 0 0 -5.8451 0.5675 -1.9024 H 0 0 0 0 0 0 -6.5423 -0.5589 -0.6989 H 0 0 0 0 0 0 -7.3871 0.9587 -1.0991 H 0 0 0 0 0 0 -0.4974 -3.0373 -1.7670 H 0 0 0 0 0 0 -0.5502 -4.6664 -1.1056 H 0 0 0 0 0 0 -1.8651 -3.5414 -0.7784 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 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 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 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 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 28 47 1 0 0 0 M END > ZINC03814825 > 35 > CORINA 3.44 0027 09.01.2008 > 1 > -4.23554 > 5.79071e-05 > 1 $$$$ ZINC03814539 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.2391 -2.5016 -1.3024 C 0 0 0 0 0 0 -5.0108 -1.1527 -0.1016 S 0 0 0 0 0 0 -5.4716 -1.6464 1.2033 O 0 0 0 0 0 0 -5.6001 0.0589 -0.6876 O 0 0 0 0 0 0 -3.2359 -0.9334 -0.0241 C 0 0 0 0 0 0 -2.6021 -0.0596 -0.9286 C 0 0 0 0 0 0 -1.2008 0.0861 -0.8915 C 0 0 0 0 0 0 -0.4387 -0.6410 0.0516 C 0 0 0 0 0 0 -1.0796 -1.5333 0.9379 C 0 0 0 0 0 0 -2.4809 -1.6809 0.9006 C 0 0 0 0 0 0 1.0286 -0.5064 0.1182 C 0 0 0 0 0 0 1.6831 0.6858 0.1932 C 0 0 0 0 0 0 3.1645 0.6929 0.2297 C 0 0 0 0 0 0 3.8078 1.7311 0.4000 O 0 0 0 0 0 0 3.8398 -0.6122 0.0732 C 0 0 0 0 0 0 5.2489 -0.7103 0.0357 C 0 0 0 0 0 0 5.8653 -1.9678 -0.1163 C 0 0 0 0 0 0 5.0749 -3.1275 -0.2305 C 0 0 0 0 0 0 3.6704 -3.0286 -0.1920 C 0 0 0 0 0 0 3.0498 -1.7726 -0.0399 C 0 0 0 0 0 0 1.6798 -1.7136 -0.0014 O 0 0 0 0 0 0 0.9614 1.9641 0.3562 C 0 0 0 0 0 0 0.2034 2.2128 1.5223 C 0 0 0 0 0 0 -0.4772 3.4370 1.6718 C 0 0 0 0 0 0 -0.3986 4.4150 0.6608 C 0 0 0 0 0 0 0.3583 4.1678 -0.5016 C 0 0 0 0 0 0 1.0378 2.9447 -0.6563 C 0 0 0 0 0 0 1.7349 2.7036 -1.7923 F 0 0 0 0 0 0 -4.7353 -3.3920 -0.9338 H 0 0 0 0 0 0 -6.3061 -2.6903 -1.4000 H 0 0 0 0 0 0 -4.8257 -2.1954 -2.2605 H 0 0 0 0 0 0 -3.1954 0.4972 -1.6400 H 0 0 0 0 0 0 -0.7165 0.7555 -1.5883 H 0 0 0 0 0 0 -0.4978 -2.1010 1.6504 H 0 0 0 0 0 0 -2.9826 -2.3558 1.5795 H 0 0 0 0 0 0 5.8578 0.1793 0.1220 H 0 0 0 0 0 0 6.9432 -2.0410 -0.1457 H 0 0 0 0 0 0 5.5457 -4.0929 -0.3476 H 0 0 0 0 0 0 3.0650 -3.9191 -0.2791 H 0 0 0 0 0 0 0.1419 1.4675 2.3023 H 0 0 0 0 0 0 -1.0585 3.6269 2.5632 H 0 0 0 0 0 0 -0.9197 5.3547 0.7756 H 0 0 0 0 0 0 0.4176 4.9133 -1.2807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 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 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 13 15 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 37 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 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC03814539 > 36 > CORINA 3.44 0027 09.01.2008 > 1 > -2.3358 > 0.000106794 > 1 $$$$ ZINC01489152 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 1.7080 5.5305 -0.7186 C 0 0 0 0 0 0 2.2938 4.2974 -1.0674 C 0 0 0 0 0 0 1.9259 3.1010 -0.4155 C 0 0 0 0 0 0 0.9427 3.1795 0.6116 C 0 0 0 0 0 0 0.3537 4.4058 0.9658 C 0 0 0 0 0 0 0.7367 5.5820 0.2985 C 0 0 0 0 0 0 -0.5805 4.4586 1.9444 F 0 0 0 0 0 0 0.6609 1.5758 1.2805 S 0 0 0 0 0 0 1.8293 0.9325 0.1145 C 0 0 0 0 0 0 2.4307 1.8322 -0.6756 N 0 0 0 0 0 0 2.1758 -0.4846 0.1169 C 0 0 0 0 0 0 3.4104 -1.0655 0.1684 C 0 0 0 0 0 0 3.1385 -2.4617 0.1813 C 0 0 0 0 0 0 1.8397 -2.7161 0.1239 N 0 0 0 0 0 0 1.2385 -1.5061 0.0514 N 0 0 0 0 0 0 -0.1695 -1.4383 -0.0698 C 0 0 0 0 0 0 -0.9856 -2.2165 0.7812 C 0 0 0 0 0 0 -2.3895 -2.1473 0.6738 C 0 0 0 0 0 0 -2.9731 -1.3076 -0.2938 C 0 0 0 0 0 0 -2.1685 -0.5361 -1.1546 C 0 0 0 0 0 0 -0.7647 -0.6072 -1.0463 C 0 0 0 0 0 0 -4.7576 -1.2030 -0.4020 S 0 0 0 0 0 0 -5.3095 -2.5289 -0.7056 O 0 0 0 0 0 0 -5.1107 -0.0243 -1.2036 O 0 0 0 0 0 0 -5.2118 -0.8383 1.1943 N 0 0 0 0 0 0 4.1132 -3.6040 0.2614 C 0 0 0 0 0 0 5.3441 -3.1979 -0.0516 F 0 0 0 0 0 0 4.1207 -4.1203 1.4903 F 0 0 0 0 0 0 2.0033 6.4358 -1.2307 H 0 0 0 0 0 0 3.0397 4.2527 -1.8474 H 0 0 0 0 0 0 0.2802 6.5223 0.5748 H 0 0 0 0 0 0 4.3643 -0.5623 0.2094 H 0 0 0 0 0 0 -0.5301 -2.8636 1.5175 H 0 0 0 0 0 0 -3.0247 -2.7334 1.3222 H 0 0 0 0 0 0 -2.6318 0.1009 -1.8943 H 0 0 0 0 0 0 -0.1479 -0.0252 -1.7160 H 0 0 0 0 0 0 -5.0013 0.1404 1.3762 H 0 0 0 0 0 0 -6.2102 -1.0126 1.2848 H 0 0 0 0 0 0 3.8431 -4.4035 -0.4285 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 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 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 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 39 1 0 0 0 M END > ZINC01489152 > 37 > CORINA 3.44 0027 09.01.2008 > 0.99 > -15.4745 > 9.04116e-05 > 1 $$$$ ZINC01486412 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.0457 2.0884 0.7370 C 0 0 0 0 0 0 -1.1507 0.6053 0.5434 C 0 0 0 0 0 0 -2.0907 -0.0710 -0.1948 C 0 0 0 0 0 0 -1.7853 -1.4651 -0.0703 C 0 0 0 0 0 0 -2.3563 -2.6544 -0.5802 C 0 0 0 0 0 0 -1.8356 -3.9277 -0.2734 C 0 0 0 0 0 0 -0.7053 -4.0222 0.5749 C 0 0 0 0 0 0 -0.1165 -2.8577 1.1009 C 0 0 0 0 0 0 -0.6517 -1.5942 0.7793 C 0 0 0 0 0 0 -0.2839 -0.3070 1.1494 N 0 0 0 0 0 0 0.8166 0.0307 2.0403 C 0 0 0 0 0 0 2.0820 0.4039 1.2805 C 0 0 0 0 0 0 2.6647 -0.5023 0.3676 C 0 0 0 0 0 0 3.8395 -0.1536 -0.3269 C 0 0 0 0 0 0 4.4390 1.1013 -0.1119 C 0 0 0 0 0 0 3.8623 2.0092 0.7957 C 0 0 0 0 0 0 2.6876 1.6614 1.4912 C 0 0 0 0 0 0 6.1301 1.5945 -1.0998 Br 0 0 0 0 0 0 -2.4775 -5.0109 -0.8315 O 0 0 0 0 0 0 -1.9924 -6.3090 -0.5252 C 0 0 0 0 0 0 -3.2295 0.5420 -0.9618 C 0 0 0 0 0 0 -4.4465 0.9248 -0.1070 C 0 0 0 0 0 0 -4.5802 0.4836 1.3469 C 0 0 0 0 0 0 -5.4135 -0.1792 0.2877 C 0 0 0 0 0 0 -5.0144 2.2885 -0.5127 C 0 0 0 0 0 0 -4.1794 3.4665 -0.0052 C 0 0 0 0 0 0 -4.1982 3.7052 1.2220 O 0 0 0 0 0 0 -3.5321 4.1101 -0.8593 O 0 5 0 0 0 0 -1.7035 2.4208 1.5412 H 0 0 0 0 0 0 -0.0330 2.4119 0.9644 H 0 0 0 0 0 0 -1.3489 2.6227 -0.1634 H 0 0 0 0 0 0 -3.2205 -2.5764 -1.2209 H 0 0 0 0 0 0 -0.2739 -4.9755 0.8379 H 0 0 0 0 0 0 0.7419 -2.9325 1.7482 H 0 0 0 0 0 0 0.5004 0.8446 2.6939 H 0 0 0 0 0 0 1.0249 -0.8155 2.6943 H 0 0 0 0 0 0 2.2063 -1.4634 0.1879 H 0 0 0 0 0 0 4.2798 -0.8454 -1.0291 H 0 0 0 0 0 0 4.3199 2.9744 0.9537 H 0 0 0 0 0 0 2.2478 2.3687 2.1799 H 0 0 0 0 0 0 -0.9659 -6.4416 -0.8692 H 0 0 0 0 0 0 -2.0459 -6.5116 0.5453 H 0 0 0 0 0 0 -2.6085 -7.0513 -1.0323 H 0 0 0 0 0 0 -2.8667 1.4229 -1.4935 H 0 0 0 0 0 0 -3.5651 -0.1341 -1.7474 H 0 0 0 0 0 0 -3.7866 -0.1040 1.8011 H 0 0 0 0 0 0 -5.0741 1.1782 2.0242 H 0 0 0 0 0 0 -6.4772 0.0480 0.2746 H 0 0 0 0 0 0 -5.1533 -1.2009 0.0202 H 0 0 0 0 0 0 -5.1083 2.3452 -1.5969 H 0 0 0 0 0 0 -6.0174 2.4048 -0.1044 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 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 19 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 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC01486412 > 38 > CORINA 3.44 0027 09.01.2008 > 1 > 6.51644 > 4.79636e-05 > 1 $$$$ ZINC03814676 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.1318 -2.2078 0.9051 C 0 0 0 0 0 0 2.5243 -1.9897 0.8835 C 0 0 0 0 0 0 3.0744 -1.1051 -0.0626 C 0 0 0 0 0 0 2.2466 -0.4501 -0.9920 C 0 0 0 0 0 0 0.8559 -0.6749 -0.9653 C 0 0 0 0 0 0 0.2821 -1.5488 -0.0128 C 0 0 0 0 0 0 -1.1746 -1.7802 0.0224 C 0 0 0 0 0 0 -1.6485 -3.1017 -0.1375 C 0 0 0 0 0 0 -3.0250 -3.3868 -0.1366 C 0 0 0 0 0 0 -3.9522 -2.3439 0.0267 C 0 0 0 0 0 0 -3.4946 -1.0251 0.1926 C 0 0 0 0 0 0 -2.1140 -0.7253 0.1999 C 0 0 0 0 0 0 -1.7039 0.6768 0.4020 C 0 0 0 0 0 0 -0.8916 1.0461 1.4966 C 0 0 0 0 0 0 -0.4920 2.3838 1.6788 C 0 0 0 0 0 0 -0.9022 3.3751 0.7695 C 0 0 0 0 0 0 -1.7434 3.0232 -0.3171 C 0 0 0 0 0 0 -2.1274 1.6807 -0.4958 C 0 0 0 0 0 0 -2.1871 3.9680 -1.2142 O 0 0 0 0 0 0 -2.0452 5.3129 -0.7697 C 0 0 0 0 0 0 -0.6420 5.5131 -0.1757 C 0 0 0 0 0 0 -0.4834 4.6716 0.9609 O 0 0 0 0 0 0 -5.2811 -2.6041 0.0277 F 0 0 0 0 0 0 -3.4512 -4.6622 -0.2962 F 0 0 0 0 0 0 4.8431 -0.8304 -0.1144 S 0 0 0 0 0 0 5.1265 0.5893 0.1281 O 0 0 0 0 0 0 5.5050 -1.8870 0.6618 O 0 0 0 0 0 0 5.2270 -1.1340 -1.7417 N 0 0 0 0 0 0 0.7123 -2.8807 1.6393 H 0 0 0 0 0 0 3.1715 -2.4909 1.5888 H 0 0 0 0 0 0 2.6861 0.2234 -1.7136 H 0 0 0 0 0 0 0.2224 -0.1643 -1.6768 H 0 0 0 0 0 0 -0.9480 -3.9120 -0.2750 H 0 0 0 0 0 0 -4.2172 -0.2337 0.3272 H 0 0 0 0 0 0 -0.5619 0.2947 2.1994 H 0 0 0 0 0 0 0.1403 2.6508 2.5127 H 0 0 0 0 0 0 -2.7558 1.4222 -1.3352 H 0 0 0 0 0 0 -2.1990 5.9825 -1.6159 H 0 0 0 0 0 0 -2.8150 5.5423 -0.0314 H 0 0 0 0 0 0 0.1283 5.2874 -0.9146 H 0 0 0 0 0 0 -0.5027 6.5500 0.1304 H 0 0 0 0 0 0 6.1537 -0.7541 -1.9213 H 0 0 0 0 0 0 5.2170 -2.1398 -1.8940 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 25 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 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 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC03814676 > 39 > CORINA 3.44 0027 09.01.2008 > 1 > 1.78567 > 8.88433e-05 > 1 $$$$ ZINC03814628 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -5.5661 -1.1200 1.5849 C 0 0 0 0 0 0 -4.6359 0.4445 1.5541 S 0 0 0 0 0 0 -5.2015 1.2751 0.4837 O 0 0 0 0 0 0 -4.5684 0.9482 2.9318 O 0 0 0 0 0 0 -2.9783 -0.0273 1.0648 C 0 0 0 0 0 0 -2.0421 -0.4020 2.0497 C 0 0 0 0 0 0 -0.7364 -0.7711 1.6644 C 0 0 0 0 0 0 -0.3694 -0.7581 0.3029 C 0 0 0 0 0 0 -1.3249 -0.4231 -0.6815 C 0 0 0 0 0 0 -2.6318 -0.0523 -0.3013 C 0 0 0 0 0 0 0.9379 -1.1284 -0.0569 N 0 0 0 0 0 0 1.6326 -2.3133 0.1712 C 0 0 0 0 0 0 2.8716 -2.1407 -0.4018 C 0 0 0 0 0 0 2.9224 -0.8600 -0.9581 N 0 0 0 0 0 0 1.7542 -0.2720 -0.7112 C 0 0 0 0 0 0 1.4735 1.0956 -1.1625 C 0 0 0 0 0 0 1.8353 1.4727 -2.4783 C 0 0 0 0 0 0 1.5780 2.7783 -2.9639 C 0 0 0 0 0 0 0.9535 3.7382 -2.1376 C 0 0 0 0 0 0 0.6088 3.3524 -0.8332 C 0 0 0 0 0 0 0.8581 2.0798 -0.3561 C 0 0 0 0 0 0 0.4122 1.9945 0.9272 O 0 0 0 0 0 0 -0.0825 3.2676 1.2562 C 0 0 0 0 0 0 0.0091 4.0963 0.1298 O 0 0 0 0 0 0 4.0304 -3.1083 -0.4706 C 0 0 0 0 0 0 4.3557 -3.3912 -1.7330 F 0 0 0 0 0 0 5.1152 -2.6162 0.1294 F 0 0 0 0 0 0 3.7330 -4.2626 0.1307 F 0 0 0 0 0 0 -5.5585 -1.5617 0.5910 H 0 0 0 0 0 0 -5.1151 -1.7924 2.3111 H 0 0 0 0 0 0 -6.5901 -0.8960 1.8786 H 0 0 0 0 0 0 -2.3231 -0.3854 3.0931 H 0 0 0 0 0 0 -0.0003 -1.0410 2.4066 H 0 0 0 0 0 0 -1.0421 -0.4356 -1.7236 H 0 0 0 0 0 0 -3.3619 0.2294 -1.0469 H 0 0 0 0 0 0 1.2266 -3.1709 0.6887 H 0 0 0 0 0 0 2.3219 0.7482 -3.1164 H 0 0 0 0 0 0 1.8670 3.0423 -3.9710 H 0 0 0 0 0 0 0.7528 4.7387 -2.4916 H 0 0 0 0 0 0 0.5123 3.6921 2.0665 H 0 0 0 0 0 0 -1.1234 3.1948 1.5744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 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 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 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 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 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 M END > ZINC03814628 > 40 > CORINA 3.44 0027 09.01.2008 > 1 > 28.5371 > 7.23334e-05 > 1 $$$$ ZINC03814535 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.5143 2.9710 -1.3534 C 0 0 0 0 0 0 -5.4072 1.6431 -0.1129 S 0 0 0 0 0 0 -6.0318 0.4489 -0.6973 O 0 0 0 0 0 0 -5.8985 2.1937 1.1577 O 0 0 0 0 0 0 -3.6506 1.3380 0.0492 C 0 0 0 0 0 0 -2.9053 2.0435 1.0116 C 0 0 0 0 0 0 -1.5164 1.8287 1.1163 C 0 0 0 0 0 0 -0.8624 0.9089 0.2586 C 0 0 0 0 0 0 -1.6262 0.2276 -0.7209 C 0 0 0 0 0 0 -3.0151 0.4388 -0.8257 C 0 0 0 0 0 0 0.6086 0.6920 0.3725 C 0 0 0 0 0 0 1.4698 1.8485 0.5898 C 0 0 0 0 0 0 2.7489 1.7694 0.7003 N 0 0 0 0 0 0 3.3571 0.5384 0.6054 N 0 0 0 0 0 0 2.7055 -0.6413 0.3866 C 0 0 0 0 0 0 3.3205 -1.7033 0.2944 O 0 0 0 0 0 0 1.2334 -0.5282 0.2647 C 0 0 0 0 0 0 0.4639 -1.7917 0.1734 C 0 0 0 0 0 0 -0.4424 -2.1456 1.1984 C 0 0 0 0 0 0 -1.1804 -3.3421 1.1075 C 0 0 0 0 0 0 -1.0112 -4.1926 -0.0010 C 0 0 0 0 0 0 -0.1037 -3.8487 -1.0203 C 0 0 0 0 0 0 0.6340 -2.6516 -0.9348 C 0 0 0 0 0 0 -1.7207 -5.3417 -0.0868 F 0 0 0 0 0 0 4.8171 0.5822 0.7394 C 0 0 0 0 0 0 5.4985 0.7653 -0.6270 C 0 0 0 0 0 0 7.0079 0.8358 -0.5128 C 0 0 0 0 0 0 7.7024 2.1359 -0.1834 C 0 0 0 0 0 0 7.8331 1.5364 -1.5655 C 0 0 0 0 0 0 -5.0766 2.6198 -2.2850 H 0 0 0 0 0 0 -6.5654 3.2086 -1.5028 H 0 0 0 0 0 0 -4.9835 3.8448 -0.9834 H 0 0 0 0 0 0 -3.4079 2.7342 1.6739 H 0 0 0 0 0 0 -0.9718 2.3597 1.8835 H 0 0 0 0 0 0 -1.1548 -0.4581 -1.4096 H 0 0 0 0 0 0 -3.5978 -0.0882 -1.5679 H 0 0 0 0 0 0 0.9643 2.8125 0.6480 H 0 0 0 0 0 0 -0.5778 -1.4980 2.0523 H 0 0 0 0 0 0 -1.8772 -3.6122 1.8869 H 0 0 0 0 0 0 0.0272 -4.5089 -1.8646 H 0 0 0 0 0 0 1.3355 -2.3993 -1.7169 H 0 0 0 0 0 0 5.0998 1.4018 1.4022 H 0 0 0 0 0 0 5.1895 -0.3215 1.2266 H 0 0 0 0 0 0 5.2423 -0.0662 -1.2851 H 0 0 0 0 0 0 5.1302 1.6723 -1.1081 H 0 0 0 0 0 0 7.4532 -0.0622 -0.0870 H 0 0 0 0 0 0 7.0892 3.0292 -0.0798 H 0 0 0 0 0 0 8.5721 2.0901 0.4694 H 0 0 0 0 0 0 8.7895 1.0909 -1.8330 H 0 0 0 0 0 0 7.3073 2.0318 -2.3797 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 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 17 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 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 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 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 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 END > ZINC03814535 > 41 > CORINA 3.44 0027 09.01.2008 > 1 > 36.2311 > 4.33362e-05 > 1 $$$$ ZINC03814533 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.9289 2.7013 -1.0595 C 0 0 0 0 0 0 -5.8142 1.1154 -0.1733 S 0 0 0 0 0 0 -6.2393 0.0631 -1.1061 O 0 0 0 0 0 0 -6.4980 1.2871 1.1160 O 0 0 0 0 0 0 -4.0629 0.9178 0.1410 C 0 0 0 0 0 0 -3.5083 1.4070 1.3379 C 0 0 0 0 0 0 -2.1239 1.2819 1.5700 C 0 0 0 0 0 0 -1.2835 0.6693 0.6067 C 0 0 0 0 0 0 -1.8574 0.2074 -0.6034 C 0 0 0 0 0 0 -3.2414 0.3283 -0.8364 C 0 0 0 0 0 0 0.1819 0.5449 0.8566 C 0 0 0 0 0 0 0.8823 1.6641 1.4738 C 0 0 0 0 0 0 2.1457 1.6649 1.7149 N 0 0 0 0 0 0 2.8973 0.5632 1.3702 N 0 0 0 0 0 0 2.3960 -0.5837 0.8239 C 0 0 0 0 0 0 3.1136 -1.5627 0.6221 O 0 0 0 0 0 0 0.9436 -0.5536 0.5333 C 0 0 0 0 0 0 0.3308 -1.8039 0.0252 C 0 0 0 0 0 0 -0.6484 -2.4775 0.7893 C 0 0 0 0 0 0 -1.2423 -3.6563 0.2981 C 0 0 0 0 0 0 -0.8551 -4.1719 -0.9540 C 0 0 0 0 0 0 0.1288 -3.5104 -1.7142 C 0 0 0 0 0 0 0.7217 -2.3297 -1.2264 C 0 0 0 0 0 0 4.3428 0.7356 1.5686 C 0 0 0 0 0 0 5.1591 0.7124 0.2813 C 0 0 0 0 0 0 6.2462 -0.1764 0.1404 C 0 0 0 0 0 0 6.9992 -0.1917 -1.0499 C 0 0 0 0 0 0 6.6711 0.6831 -2.1035 C 0 0 0 0 0 0 5.5881 1.5726 -1.9675 C 0 0 0 0 0 0 4.8342 1.5873 -0.7780 C 0 0 0 0 0 0 -5.3566 2.6321 -1.9816 H 0 0 0 0 0 0 -6.9770 2.8866 -1.2848 H 0 0 0 0 0 0 -5.5389 3.4915 -0.4224 H 0 0 0 0 0 0 -4.1526 1.8610 2.0774 H 0 0 0 0 0 0 -1.7279 1.6365 2.5105 H 0 0 0 0 0 0 -1.2421 -0.2408 -1.3700 H 0 0 0 0 0 0 -3.6781 -0.0345 -1.7560 H 0 0 0 0 0 0 0.2691 2.5321 1.7165 H 0 0 0 0 0 0 -0.9509 -2.0867 1.7498 H 0 0 0 0 0 0 -1.9944 -4.1655 0.8829 H 0 0 0 0 0 0 -1.3088 -5.0781 -1.3286 H 0 0 0 0 0 0 0.4335 -3.9108 -2.6701 H 0 0 0 0 0 0 1.4822 -1.8317 -1.8109 H 0 0 0 0 0 0 4.5572 1.6728 2.0847 H 0 0 0 0 0 0 4.6934 -0.0538 2.2357 H 0 0 0 0 0 0 6.4988 -0.8596 0.9385 H 0 0 0 0 0 0 7.8258 -0.8792 -1.1559 H 0 0 0 0 0 0 7.2480 0.6685 -3.0169 H 0 0 0 0 0 0 5.3347 2.2421 -2.7766 H 0 0 0 0 0 0 4.0032 2.2706 -0.6787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 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 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03814533 > 42 > CORINA 3.44 0027 09.01.2008 > 1 > 31.4991 > 0.000128999 > 1 $$$$ ZINC03814518 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.8474 -0.7401 -2.2368 C 0 0 0 0 0 0 -0.3412 0.4300 -1.4345 C 0 0 0 0 0 0 0.9240 0.9585 -1.5355 C 0 0 0 0 0 0 0.9545 2.1203 -0.7047 C 0 0 0 0 0 0 1.9465 3.0830 -0.4059 C 0 0 0 0 0 0 1.7068 4.1563 0.4726 C 0 0 0 0 0 0 0.4337 4.2767 1.0775 C 0 0 0 0 0 0 -0.5697 3.3305 0.8026 C 0 0 0 0 0 0 -0.3170 2.2602 -0.0818 C 0 0 0 0 0 0 -1.0904 1.1762 -0.4985 N 0 0 0 0 0 0 -2.4438 0.8592 -0.0844 C 0 0 0 0 0 0 -3.1666 1.7868 0.2776 O 0 0 0 0 0 0 -2.9607 -0.5523 -0.0577 C 0 0 0 0 0 0 -2.1980 -1.5866 0.5321 C 0 0 0 0 0 0 -2.7027 -2.9014 0.5833 C 0 0 0 0 0 0 -3.9802 -3.1870 0.0651 C 0 0 0 0 0 0 -4.7564 -2.1562 -0.4983 C 0 0 0 0 0 0 -4.2519 -0.8411 -0.5517 C 0 0 0 0 0 0 -4.5971 -4.7958 0.1283 Cl 0 0 0 0 0 0 2.7520 5.0267 0.6825 O 0 0 0 0 0 0 2.5372 6.1386 1.5398 C 0 0 0 0 0 0 2.0639 0.4295 -2.3665 C 0 0 0 0 0 0 2.6268 -0.8514 -1.7482 C 0 0 0 0 0 0 2.6715 -1.8762 -2.4262 O 0 0 0 0 0 0 3.0331 -0.7612 -0.4698 N 0 0 0 0 0 0 3.5666 -1.7790 0.3568 C 0 0 0 0 0 0 3.9195 -1.5647 1.7198 C 0 0 0 0 0 0 4.3948 -2.7564 2.1960 C 0 0 0 0 0 0 4.3338 -3.6664 1.1560 N 0 0 0 0 0 0 3.8255 -3.0780 0.0164 C 0 0 0 0 0 0 -0.7017 -1.6805 -1.7057 H 0 0 0 0 0 0 -1.8991 -0.6392 -2.5028 H 0 0 0 0 0 0 -0.3091 -0.8312 -3.1799 H 0 0 0 0 0 0 2.9183 3.0063 -0.8683 H 0 0 0 0 0 0 0.2026 5.0832 1.7573 H 0 0 0 0 0 0 -1.5370 3.4301 1.2734 H 0 0 0 0 0 0 -1.2190 -1.3755 0.9398 H 0 0 0 0 0 0 -2.1127 -3.6923 1.0236 H 0 0 0 0 0 0 -5.7415 -2.3754 -0.8839 H 0 0 0 0 0 0 -4.8573 -0.0501 -0.9727 H 0 0 0 0 0 0 1.7422 6.7842 1.1639 H 0 0 0 0 0 0 2.2951 5.8188 2.5541 H 0 0 0 0 0 0 3.4483 6.7345 1.5912 H 0 0 0 0 0 0 1.7433 0.2282 -3.3888 H 0 0 0 0 0 0 2.8693 1.1595 -2.4450 H 0 0 0 0 0 0 2.9159 0.1422 -0.0392 H 0 0 0 0 0 0 3.8388 -0.6505 2.2906 H 0 0 0 0 0 0 4.7692 -3.0381 3.1704 H 0 0 0 0 0 0 4.6242 -4.6332 1.2156 H 0 0 0 0 0 0 3.7003 -3.6270 -0.9078 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 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03814518 > 43 > CORINA 3.44 0027 09.01.2008 > 1 > 26.1809 > 8.35285e-05 > 1 $$$$ ZINC04617757 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.0293 -0.7737 -1.0073 C 0 0 0 0 0 0 0.2890 0.4940 -0.6148 C 0 0 0 0 0 0 -1.0534 0.6313 -0.6603 C 0 0 0 0 0 0 -1.4106 1.9874 -0.2542 C 0 0 0 0 0 0 -2.6691 2.6054 -0.1401 C 0 0 0 0 0 0 -2.7137 3.9543 0.2731 C 0 0 0 0 0 0 -1.5204 4.6578 0.5615 C 0 0 0 0 0 0 -0.2630 4.0235 0.4436 C 0 0 0 0 0 0 -0.2346 2.6779 0.0296 C 0 0 0 0 0 0 0.8833 1.7555 -0.1656 C 0 0 0 0 0 0 2.1782 2.0750 0.0516 C 0 0 0 0 0 0 3.3520 1.1960 0.0244 C 0 0 0 0 0 0 3.4370 0.0759 0.8782 C 0 0 0 0 0 0 4.5790 -0.7485 0.8643 C 0 0 0 0 0 0 5.6539 -0.4481 0.0014 C 0 0 0 0 0 0 5.5802 0.6805 -0.8370 C 0 0 0 0 0 0 4.4370 1.5031 -0.8212 C 0 0 0 0 0 0 7.1082 -1.4531 -0.0538 S 0 0 0 0 0 0 6.8846 -2.8507 1.0804 C 0 0 0 0 0 0 -3.9075 4.5806 0.3926 F 0 0 0 0 0 0 -2.1039 -0.4095 -1.0236 C 0 0 0 0 0 0 -2.6985 -1.1139 0.2085 C 0 0 0 0 0 0 -2.2764 -0.8130 1.3273 O 0 0 0 0 0 0 -3.7617 -2.1347 0.0208 C 0 0 0 0 0 0 -4.4040 -2.8389 0.9553 C 0 0 0 0 0 0 -5.4161 -3.7732 0.3750 C 0 0 0 0 0 0 -5.2695 -3.5126 -1.0140 O 0 0 0 0 0 0 -4.3218 -2.5694 -1.2730 C 0 0 0 0 0 0 -4.0173 -2.1780 -2.3980 O 0 0 0 0 0 0 -4.2886 -2.8378 2.2945 O 0 0 0 0 0 0 1.2110 -1.3932 -0.1296 H 0 0 0 0 0 0 0.4659 -1.3644 -1.7272 H 0 0 0 0 0 0 1.9824 -0.5400 -1.4797 H 0 0 0 0 0 0 -3.5795 2.0690 -0.3581 H 0 0 0 0 0 0 -1.5770 5.6888 0.8775 H 0 0 0 0 0 0 0.6455 4.5606 0.6699 H 0 0 0 0 0 0 2.3953 3.0789 0.3835 H 0 0 0 0 0 0 2.6191 -0.1548 1.5460 H 0 0 0 0 0 0 4.6116 -1.6012 1.5229 H 0 0 0 0 0 0 6.4044 0.9160 -1.4942 H 0 0 0 0 0 0 4.3926 2.3669 -1.4685 H 0 0 0 0 0 0 6.7534 -2.4984 2.1037 H 0 0 0 0 0 0 6.0156 -3.4430 0.7935 H 0 0 0 0 0 0 7.7625 -3.4962 1.0521 H 0 0 0 0 0 0 -2.8867 0.0556 -1.6220 H 0 0 0 0 0 0 -1.6510 -1.1795 -1.6449 H 0 0 0 0 0 0 -6.4243 -3.5340 0.7148 H 0 0 0 0 0 0 -5.1816 -4.8127 0.6062 H 0 0 0 0 0 0 -4.9038 -3.4584 2.6545 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 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 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 20 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 49 1 0 0 0 M END > ZINC04617757 > 44 > CORINA 3.44 0027 09.01.2008 > 1 > 56.599 > 4.84892e-05 > 1 $$$$