ZINC00005723 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 6.6524 0.0786 -0.3541 C 0 0 0 0 0 0 6.0234 0.6760 0.7553 C 0 0 0 0 0 0 4.6797 0.3745 1.0509 C 0 0 0 0 0 0 3.9605 -0.5269 0.2378 C 0 0 0 0 0 0 4.5929 -1.1219 -0.8742 C 0 0 0 0 0 0 5.9367 -0.8197 -1.1689 C 0 0 0 0 0 0 2.5132 -0.8480 0.5527 C 0 0 0 0 0 0 1.5483 0.1162 -0.1496 C 0 0 0 0 0 0 0.1575 -0.2110 0.1669 N 0 0 0 0 0 0 -0.9227 0.4620 -0.3070 C 0 0 0 0 0 0 -0.8262 1.7820 -1.3279 S 0 0 0 0 0 0 -2.0388 -0.1104 0.2162 N 0 0 0 0 0 0 -3.4166 0.1382 -0.0067 C 0 0 0 0 0 0 -4.2724 -0.3784 0.8774 N 0 0 0 0 0 0 -5.6046 -0.1151 0.5449 C 0 0 0 0 0 0 -5.7486 0.5817 -0.6281 C 0 0 0 0 0 0 -4.2109 0.9408 -1.3658 S 0 0 0 0 0 0 7.6826 0.3116 -0.5816 H 0 0 0 0 0 0 6.5713 1.3678 1.3785 H 0 0 0 0 0 0 4.2043 0.8413 1.9016 H 0 0 0 0 0 0 4.0507 -1.8090 -1.5079 H 0 0 0 0 0 0 6.4181 -1.2754 -2.0220 H 0 0 0 0 0 0 2.3705 -0.8063 1.6335 H 0 0 0 0 0 0 2.3071 -1.8761 0.2519 H 0 0 0 0 0 0 1.6990 0.0679 -1.2296 H 0 0 0 0 0 0 1.7622 1.1416 0.1576 H 0 0 0 0 0 0 0.0116 -1.0006 0.7745 H 0 0 0 0 0 0 -1.8951 -0.8146 0.9176 H 0 0 0 0 0 0 -6.3893 -0.4669 1.1997 H 0 0 0 0 0 0 -6.6619 0.9038 -1.1048 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 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 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 M END > ZINC00005723 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -5.45104 > 8.1373e-05 > 1 $$$$ ZINC03833870 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 6.0235 0.0281 -0.3202 C 0 0 0 0 0 0 5.3639 1.1952 -0.7491 C 0 0 0 0 0 0 4.0203 1.4180 -0.3943 C 0 0 0 0 0 0 3.3238 0.4758 0.3949 C 0 0 0 0 0 0 3.9895 -0.6988 0.8222 C 0 0 0 0 0 0 5.3346 -0.9165 0.4641 C 0 0 0 0 0 0 3.1829 -1.8898 1.7805 Cl 0 0 0 0 0 0 1.8703 0.7339 0.7607 C 0 0 0 0 0 0 0.9050 0.0519 -0.2183 C 0 0 0 0 0 0 -0.4872 0.3083 0.1506 N 0 0 0 0 0 0 -1.5650 -0.1711 -0.5223 C 0 0 0 0 0 0 -1.4619 -1.1261 -1.8906 S 0 0 0 0 0 0 -2.6857 0.2863 0.0955 N 0 0 0 0 0 0 -4.0598 0.0253 -0.1350 C 0 0 0 0 0 0 -4.9350 0.8561 0.4350 N 0 0 0 0 0 0 -6.2599 0.4871 0.1844 C 0 0 0 0 0 0 -6.3775 -0.6607 -0.5579 C 0 0 0 0 0 0 -4.8228 -1.3274 -0.9777 S 0 0 0 0 0 0 3.3997 2.5445 -0.8183 F 0 0 0 0 0 0 7.0544 -0.1434 -0.5943 H 0 0 0 0 0 0 5.8844 1.9236 -1.3538 H 0 0 0 0 0 0 5.8372 -1.8152 0.7920 H 0 0 0 0 0 0 1.6907 1.8096 0.7709 H 0 0 0 0 0 0 1.6865 0.3938 1.7801 H 0 0 0 0 0 0 1.0848 -1.0247 -0.2283 H 0 0 0 0 0 0 1.0864 0.4178 -1.2308 H 0 0 0 0 0 0 -0.6366 0.8741 0.9702 H 0 0 0 0 0 0 -2.5509 0.9605 0.8276 H 0 0 0 0 0 0 -7.0595 1.0983 0.5786 H 0 0 0 0 0 0 -7.2801 -1.1563 -0.8815 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 M END > ZINC03833870 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -10.1546 > 0.000129775 > 1 $$$$ ZINC03797553 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.2390 2.8507 -0.3612 C 0 0 0 0 0 0 -1.2571 1.6927 -0.6501 C 0 0 1 0 0 0 0.0382 1.9458 0.1377 C 0 0 0 0 0 0 1.1384 0.9661 0.0641 N 0 0 0 0 0 0 1.0851 -0.4539 -0.0731 C 0 0 0 0 0 0 0.0728 -1.3150 -0.5442 C 0 0 0 0 0 0 0.3436 -2.7008 -0.4606 C 0 0 0 0 0 0 1.5808 -3.1666 0.0490 C 0 0 0 0 0 0 2.5838 -2.2598 0.4625 C 0 0 0 0 0 0 2.3189 -0.8805 0.3883 C 0 0 0 0 0 0 3.0883 0.2225 0.7125 N 0 0 0 0 0 0 2.3637 1.3259 0.5313 C 0 0 0 0 0 0 2.7152 2.4587 0.8315 O 0 0 0 0 0 0 -1.1092 -0.6740 -1.2320 C 0 0 0 0 0 0 -3.2743 0.1660 -0.3524 C 0 0 0 0 0 0 -3.6899 -1.1463 0.2939 C 0 0 0 0 0 0 -4.2039 -1.2537 1.5293 C 0 0 0 0 0 0 -1.7894 0.3230 -0.3706 N 0 3 2 0 0 0 -1.7697 3.8137 -0.5716 H 0 0 0 0 0 0 -3.1290 2.8100 -0.9906 H 0 0 0 0 0 0 -2.5518 2.8789 0.6839 H 0 0 0 0 0 0 -1.0270 1.7869 -1.7131 H 0 0 0 0 0 0 -0.1998 2.0703 1.1964 H 0 0 0 0 0 0 0.4294 2.9169 -0.1787 H 0 0 0 0 0 0 -0.3760 -3.4235 -0.8207 H 0 0 0 0 0 0 1.7761 -4.2296 0.0966 H 0 0 0 0 0 0 3.5338 -2.6247 0.8283 H 0 0 0 0 0 0 4.0233 0.1925 1.0898 H 0 0 0 0 0 0 -1.7844 -1.4806 -1.5161 H 0 0 0 0 0 0 -0.7790 -0.2600 -2.1861 H 0 0 0 0 0 0 -3.7485 0.9462 0.2424 H 0 0 0 0 0 0 -3.6895 0.2370 -1.3594 H 0 0 0 0 0 0 -3.5690 -2.0515 -0.2864 H 0 0 0 0 0 0 -4.4855 -2.2185 1.9311 H 0 0 0 0 0 0 -4.3618 -0.3939 2.1665 H 0 0 0 0 0 0 -1.5029 0.1082 0.5750 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 18 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 25 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 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 14 18 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 M CHG 1 18 1 M END > ZINC03797553 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_18_3_1_22 > 18_S_2_14_15_36 > 65.6997 > 0.000103756 > 1 $$$$ ZINC01625281 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.1939 -3.3999 -0.9821 C 0 0 0 0 0 0 1.1973 -2.2223 -1.0588 C 0 0 1 0 0 0 0.1056 -2.4463 -0.0003 C 0 0 0 0 0 0 -0.9352 -1.4211 0.2484 N 0 0 0 0 0 0 -0.8655 -0.0002 0.0733 C 0 0 0 0 0 0 0.0189 0.8219 -0.6573 C 0 0 0 0 0 0 -0.1709 2.2176 -0.5280 C 0 0 0 0 0 0 -1.2160 2.7381 0.2730 C 0 0 0 0 0 0 -2.1069 1.8731 0.9473 C 0 0 0 0 0 0 -1.9184 0.4837 0.8304 C 0 0 0 0 0 0 -2.6130 -0.5847 1.3636 N 0 0 0 0 0 0 -2.0267 -1.7477 1.0213 C 0 0 0 0 0 0 -2.5412 -3.2346 1.5512 S 0 0 0 0 0 0 -1.4162 4.4436 0.4012 Cl 0 0 0 0 0 0 0.9726 0.1410 -1.6070 C 0 0 0 0 0 0 3.2634 -0.7472 -1.2335 C 0 0 0 0 0 0 3.8158 0.5896 -0.7653 C 0 0 0 0 0 0 4.1190 0.9241 0.5042 C 0 0 0 0 0 0 3.9409 0.0020 1.6991 C 0 0 0 0 0 0 4.6713 2.2923 0.8496 C 0 0 0 0 0 0 1.8092 -0.8689 -0.9186 N 0 3 2 0 0 0 2.7325 -3.4266 -0.0334 H 0 0 0 0 0 0 1.6687 -4.3530 -1.0692 H 0 0 0 0 0 0 2.9218 -3.3847 -1.7946 H 0 0 0 0 0 0 0.7348 -2.3156 -2.0432 H 0 0 0 0 0 0 -0.3896 -3.3816 -0.2699 H 0 0 0 0 0 0 0.5818 -2.6424 0.9629 H 0 0 0 0 0 0 0.4597 2.9101 -1.0684 H 0 0 0 0 0 0 -2.9134 2.2791 1.5419 H 0 0 0 0 0 0 -3.4301 -0.5199 1.9550 H 0 0 0 0 0 0 1.5848 0.9229 -2.0576 H 0 0 0 0 0 0 0.4052 -0.2674 -2.4449 H 0 0 0 0 0 0 3.8574 -1.5112 -0.7330 H 0 0 0 0 0 0 3.4413 -0.8663 -2.3038 H 0 0 0 0 0 0 3.9759 1.3253 -1.5434 H 0 0 0 0 0 0 4.9031 -0.1536 2.1902 H 0 0 0 0 0 0 3.2725 0.4595 2.4300 H 0 0 0 0 0 0 3.5409 -0.9788 1.4495 H 0 0 0 0 0 0 4.0092 2.8095 1.5454 H 0 0 0 0 0 0 5.6495 2.1983 1.3237 H 0 0 0 0 0 0 4.7896 2.9231 -0.0324 H 0 0 0 0 0 0 1.7500 -0.6457 0.0659 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 21 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 15 21 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 M CHG 1 21 1 M END > ZINC01625281 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_21_3_1_25 > 21_S_2_15_16_42 > 73.967 > 6.05832e-05 > 1 $$$$ ZINC01624808 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.0372 -3.8737 -0.5550 C 0 0 0 0 0 0 0.2708 -2.4783 0.0651 C 0 0 1 0 0 0 1.5935 -1.9243 -0.4953 C 0 0 0 0 0 0 2.0489 -0.5521 -0.1675 N 0 0 0 0 0 0 1.2580 0.6173 0.0771 C 0 0 0 0 0 0 2.1266 1.6683 -0.1537 C 0 0 0 0 0 0 1.6486 2.9888 -0.0829 C 0 0 0 0 0 0 0.2873 3.1995 0.2342 C 0 0 0 0 0 0 -0.5719 2.1098 0.5161 C 0 0 0 0 0 0 -0.0900 0.7777 0.4572 C 0 0 0 0 0 0 -0.8033 -0.4694 0.9244 C 0 0 0 0 0 0 -2.2148 -2.0994 -0.2956 C 0 0 0 0 0 0 -3.2154 -1.0614 -0.7885 C 0 0 0 0 0 0 -4.2493 -0.5231 -0.1097 C 0 0 0 0 0 0 -4.6190 -0.8506 1.3278 C 0 0 0 0 0 0 -5.1612 0.5000 -0.7572 C 0 0 0 0 0 0 -2.2087 2.4257 0.9588 Cl 0 0 0 0 0 0 3.3773 1.1577 -0.4358 N 0 0 0 0 0 0 3.3469 -0.1889 -0.4490 C 0 0 0 0 0 0 4.6517 -1.1389 -0.8376 S 0 0 0 0 0 0 -0.8513 -1.5125 -0.1281 N 0 3 2 0 0 0 0.9127 -4.5100 -0.4110 H 0 0 0 0 0 0 -0.7945 -4.4044 -0.0894 H 0 0 0 0 0 0 -0.1404 -3.8251 -1.6306 H 0 0 0 0 0 0 0.4082 -2.6681 1.1315 H 0 0 0 0 0 0 2.3671 -2.6289 -0.1830 H 0 0 0 0 0 0 1.5725 -1.9896 -1.5852 H 0 0 0 0 0 0 2.3025 3.8293 -0.2711 H 0 0 0 0 0 0 -0.0959 4.2095 0.2901 H 0 0 0 0 0 0 -0.3269 -0.8131 1.8438 H 0 0 0 0 0 0 -1.8041 -0.1912 1.2482 H 0 0 0 0 0 0 -2.2248 -2.8663 -1.0696 H 0 0 0 0 0 0 -2.5329 -2.5898 0.6233 H 0 0 0 0 0 0 -3.0646 -0.7336 -1.8089 H 0 0 0 0 0 0 -3.9430 -1.5416 1.8246 H 0 0 0 0 0 0 -4.6418 0.0646 1.9214 H 0 0 0 0 0 0 -5.6189 -1.2863 1.3622 H 0 0 0 0 0 0 -6.1921 0.1428 -0.7598 H 0 0 0 0 0 0 -5.1327 1.4402 -0.2046 H 0 0 0 0 0 0 -4.8796 0.7109 -1.7896 H 0 0 0 0 0 0 4.2034 1.7033 -0.6385 H 0 0 0 0 0 0 -0.6593 -1.0399 -1.0001 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 21 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 32 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 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 21 42 1 0 0 0 M CHG 1 21 1 M END > ZINC01624808 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_21_3_1_25 > 21_S_2_11_12_42 > 69.1569 > 6.58619e-05 > 1 $$$$ ZINC00005722 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.5959 -1.0400 0.7784 C 0 0 0 0 0 0 -8.1632 -0.6528 -0.4472 C 0 0 0 0 0 0 -7.4537 0.2453 -1.2626 C 0 0 0 0 0 0 -6.2537 0.7559 -0.9219 N 0 0 0 0 0 0 -5.7134 0.3840 0.2549 C 0 0 0 0 0 0 -6.3442 -0.5112 1.1387 C 0 0 0 0 0 0 -4.3552 0.9765 0.5773 C 0 0 0 0 0 0 -3.2181 0.2113 -0.1145 C 0 0 0 0 0 0 -1.9125 0.8153 0.1702 N 0 0 0 0 0 0 -0.7162 0.2540 -0.1448 C 0 0 0 0 0 0 -0.5387 -1.2365 -0.8850 S 0 0 0 0 0 0 0.2759 1.0902 0.2639 N 0 0 0 0 0 0 1.6831 0.9501 0.1648 C 0 0 0 0 0 0 2.2932 0.6487 -1.0735 C 0 0 0 0 0 0 3.6944 0.5639 -1.1545 C 0 0 0 0 0 0 4.4527 0.8173 -0.0011 C 0 0 0 0 0 0 3.7684 1.1491 1.1801 C 0 0 0 0 0 0 2.4227 1.2337 1.2567 N 0 0 0 0 0 0 6.4697 0.7226 -0.0451 Br 0 0 0 0 0 0 -8.1103 -1.7317 1.4295 H 0 0 0 0 0 0 -9.1219 -1.0372 -0.7615 H 0 0 0 0 0 0 -7.8595 0.5626 -2.2118 H 0 0 0 0 0 0 -5.8797 -0.7953 2.0717 H 0 0 0 0 0 0 -4.3533 2.0215 0.2645 H 0 0 0 0 0 0 -4.2123 0.9731 1.6582 H 0 0 0 0 0 0 -3.2355 -0.8278 0.2188 H 0 0 0 0 0 0 -3.3827 0.2021 -1.1936 H 0 0 0 0 0 0 -1.9256 1.7300 0.5918 H 0 0 0 0 0 0 0.0034 1.8452 0.8684 H 0 0 0 0 0 0 1.6982 0.4640 -1.9565 H 0 0 0 0 0 0 4.1796 0.3152 -2.0866 H 0 0 0 0 0 0 4.3149 1.3638 2.0865 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 M END > ZINC00005722 > 3 > CORINA 3.44 0027 09.01.2008 > 0.96 > -45.099 > 8.24685e-05 > 1 $$$$ ZINC03832005 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -7.6688 -0.5078 -0.7571 C 0 0 0 0 0 0 -7.1101 0.7752 -0.9192 C 0 0 0 0 0 0 -5.8510 1.0727 -0.3637 C 0 0 0 0 0 0 -5.1432 0.0881 0.3587 C 0 0 0 0 0 0 -5.7051 -1.1970 0.5181 C 0 0 0 0 0 0 -6.9643 -1.4931 -0.0379 C 0 0 0 0 0 0 -5.0361 -2.1530 1.2055 F 0 0 0 0 0 0 -3.7828 0.4061 0.9511 C 0 0 0 0 0 0 -2.6480 0.1080 -0.0375 C 0 0 0 0 0 0 -1.3443 0.4225 0.5469 N 0 0 0 0 0 0 -0.1562 0.2671 -0.0930 C 0 0 0 0 0 0 0.0040 -0.3134 -1.6549 S 0 0 0 0 0 0 0.8437 0.6326 0.7538 N 0 0 0 0 0 0 2.2471 0.6488 0.5534 C 0 0 0 0 0 0 2.8086 1.2901 -0.5737 C 0 0 0 0 0 0 4.2061 1.3340 -0.7228 C 0 0 0 0 0 0 5.0089 0.7653 0.2780 C 0 0 0 0 0 0 4.3707 0.1824 1.3854 C 0 0 0 0 0 0 3.0285 0.1436 1.5300 N 0 0 0 0 0 0 7.0232 0.7997 0.1349 Br 0 0 0 0 0 0 -5.3226 2.3088 -0.5281 F 0 0 0 0 0 0 -8.6342 -0.7361 -1.1849 H 0 0 0 0 0 0 -7.6434 1.5354 -1.4713 H 0 0 0 0 0 0 -7.3853 -2.4800 0.0887 H 0 0 0 0 0 0 -3.7620 1.4560 1.2461 H 0 0 0 0 0 0 -3.6498 -0.1729 1.8659 H 0 0 0 0 0 0 -2.6738 -0.9453 -0.3234 H 0 0 0 0 0 0 -2.7888 0.6928 -0.9486 H 0 0 0 0 0 0 -1.3505 0.7858 1.4862 H 0 0 0 0 0 0 0.5884 0.7586 1.7175 H 0 0 0 0 0 0 2.1796 1.7320 -1.3331 H 0 0 0 0 0 0 4.6547 1.8016 -1.5866 H 0 0 0 0 0 0 4.9520 -0.2548 2.1837 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 M END > ZINC03832005 > 3 > CORINA 3.44 0027 09.01.2008 > 0.96 > -18.5057 > 0.000113698 > 1 $$$$ ZINC02020188 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 3.7519 1.9531 0.7715 C 0 0 0 0 0 0 3.2818 1.9543 -0.5544 C 0 0 0 0 0 0 2.1373 1.2086 -0.8967 C 0 0 0 0 0 0 1.4506 0.4475 0.0779 C 0 0 0 0 0 0 1.9299 0.4617 1.4108 C 0 0 0 0 0 0 3.0742 1.2079 1.7539 C 0 0 0 0 0 0 0.1982 -0.3489 -0.3163 C 0 0 2 0 0 0 -1.0362 0.5215 -0.4075 C 0 0 0 0 0 0 -1.3009 1.6365 -1.2232 C 0 0 0 0 0 0 -2.5539 2.2760 -1.0764 C 0 0 0 0 0 0 -3.5048 1.8006 -0.1380 C 0 0 0 0 0 0 -3.2202 0.6750 0.6694 C 0 0 0 0 0 0 -1.9667 0.0608 0.5080 C 0 0 0 0 0 0 -1.4395 -1.1448 1.1900 C 0 0 0 0 0 0 -2.0602 -1.8518 1.9831 O 0 0 0 0 0 0 -0.2132 -1.3575 0.6723 N 0 0 0 0 0 0 0.4524 -2.6426 0.5402 C 0 0 0 0 0 0 0.5203 -2.9138 -0.9674 C 0 0 0 0 0 0 0.4892 -1.3159 -1.8297 S 0 0 0 0 0 0 4.6291 2.5262 1.0353 H 0 0 0 0 0 0 3.7982 2.5282 -1.3104 H 0 0 0 0 0 0 1.7873 1.2207 -1.9189 H 0 0 0 0 0 0 1.4257 -0.0916 2.1891 H 0 0 0 0 0 0 3.4309 1.2116 2.7739 H 0 0 0 0 0 0 -0.5705 1.9923 -1.9349 H 0 0 0 0 0 0 -2.7891 3.1361 -1.6867 H 0 0 0 0 0 0 -4.4584 2.2998 -0.0421 H 0 0 0 0 0 0 -3.9380 0.2921 1.3814 H 0 0 0 0 0 0 1.4544 -2.5593 0.9619 H 0 0 0 0 0 0 -0.0680 -3.4410 1.0720 H 0 0 0 0 0 0 1.4067 -3.4877 -1.2392 H 0 0 0 0 0 0 -0.3532 -3.4843 -1.2856 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 16 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC02020188 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 7_S_19_16_8_4 > 35.3645 > 7.87792e-05 > 1 $$$$ ZINC00004778 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -3.7233 1.7230 -0.4050 C 0 0 0 0 0 0 -2.9288 0.4795 -0.0442 C 0 0 0 0 0 0 -3.5966 -0.6500 0.4560 C 0 0 0 0 0 0 -2.8460 -1.7935 0.7638 C 0 0 0 0 0 0 -1.5137 -1.8567 0.6048 N 0 0 0 0 0 0 -0.8464 -0.7708 0.1483 C 0 0 0 0 0 0 -1.5245 0.4266 -0.2025 C 0 0 0 0 0 0 -0.8795 1.5439 -0.7938 N 0 0 0 0 0 0 0.3684 2.0072 -0.6536 C 0 0 0 0 0 0 0.6921 3.0297 -1.2497 O 0 0 0 0 0 0 1.3384 1.3570 0.2963 C 0 0 0 0 0 0 2.3186 2.1668 0.9084 C 0 0 0 0 0 0 3.2908 1.5832 1.7373 C 0 0 0 0 0 0 3.2647 0.1939 1.9110 C 0 0 0 0 0 0 2.3471 -0.5953 1.3270 N 0 0 0 0 0 0 1.3871 -0.0392 0.5437 C 0 0 0 0 0 0 0.4929 -0.8959 -0.0044 N 0 0 0 0 0 0 1.0018 -2.1746 -0.5100 C 0 0 0 0 0 0 2.0203 -2.1986 -1.6314 C 0 0 0 0 0 0 0.6063 -2.6596 -1.8899 C 0 0 0 0 0 0 -3.3210 2.5964 0.1095 H 0 0 0 0 0 0 -3.6851 1.9015 -1.4797 H 0 0 0 0 0 0 -4.7701 1.6215 -0.1180 H 0 0 0 0 0 0 -4.6671 -0.6567 0.5981 H 0 0 0 0 0 0 -3.3286 -2.6827 1.1418 H 0 0 0 0 0 0 -1.4538 2.1343 -1.3739 H 0 0 0 0 0 0 2.3345 3.2343 0.7395 H 0 0 0 0 0 0 4.0486 2.1849 2.2165 H 0 0 0 0 0 0 4.0002 -0.2976 2.5305 H 0 0 0 0 0 0 1.0970 -2.9101 0.2869 H 0 0 0 0 0 0 2.3269 -1.2466 -2.0609 H 0 0 0 0 0 0 2.7970 -2.9589 -1.5821 H 0 0 0 0 0 0 0.4399 -3.7277 -2.0136 H 0 0 0 0 0 0 -0.0309 -2.0156 -2.4928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00004778 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -22.5695 > 0.000159053 > 1 $$$$ ZINC02004030 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.4566 2.4358 1.8607 C 0 0 0 0 0 0 0.3635 1.7966 0.7467 C 0 0 0 0 0 0 1.3157 2.6728 0.0612 C 0 0 0 0 0 0 1.4980 3.8643 0.3054 O 0 0 0 0 0 0 2.0515 2.0744 -0.9495 N 0 0 0 0 0 0 1.9614 0.7534 -1.3447 C 0 0 0 0 0 0 2.6786 0.3492 -2.2562 O 0 0 0 0 0 0 1.0337 -0.0647 -0.6678 N 0 0 0 0 0 0 0.2580 0.4927 0.3572 C 0 0 0 0 0 0 -0.9085 -0.6134 1.1267 S 0 0 0 0 0 0 -2.3221 -0.5749 -0.0118 C 0 0 0 0 0 0 -3.1979 0.6686 0.2279 C 0 0 0 0 0 0 -4.4200 0.6863 -0.7050 C 0 0 0 0 0 0 -5.2447 -0.6036 -0.5705 C 0 0 0 0 0 0 -4.3739 -1.8465 -0.8139 C 0 0 0 0 0 0 -3.1543 -1.8625 0.1224 C 0 0 0 0 0 0 1.0710 -1.4768 -1.0639 C 0 0 0 0 0 0 2.2158 -2.1091 -0.5743 O 0 0 0 0 0 0 2.3148 -2.2029 0.8409 C 0 0 0 0 0 0 3.6463 -2.8908 1.1412 C 0 0 0 0 0 0 4.6743 -1.9876 0.8031 O 0 0 0 0 0 0 0.2100 2.8905 2.5942 H 0 0 0 0 0 0 -1.0864 3.2249 1.4496 H 0 0 0 0 0 0 -1.0985 1.7391 2.3948 H 0 0 0 0 0 0 2.7195 2.6540 -1.4305 H 0 0 0 0 0 0 -1.9215 -0.5285 -1.0255 H 0 0 0 0 0 0 -3.5303 0.6909 1.2667 H 0 0 0 0 0 0 -2.6122 1.5748 0.0719 H 0 0 0 0 0 0 -4.0900 0.8042 -1.7382 H 0 0 0 0 0 0 -5.0448 1.5522 -0.4821 H 0 0 0 0 0 0 -6.0779 -0.5882 -1.2745 H 0 0 0 0 0 0 -5.6865 -0.6542 0.4260 H 0 0 0 0 0 0 -4.0404 -1.8623 -1.8525 H 0 0 0 0 0 0 -4.9672 -2.7499 -0.6677 H 0 0 0 0 0 0 -2.5347 -2.7330 -0.0958 H 0 0 0 0 0 0 -3.4907 -1.9759 1.1541 H 0 0 0 0 0 0 1.0829 -1.5369 -2.1548 H 0 0 0 0 0 0 0.1816 -2.0180 -0.7517 H 0 0 0 0 0 0 2.2774 -1.2276 1.3284 H 0 0 0 0 0 0 1.4870 -2.7985 1.2280 H 0 0 0 0 0 0 3.7245 -3.1404 2.2000 H 0 0 0 0 0 0 3.7492 -3.8162 0.5730 H 0 0 0 0 0 0 4.4608 -1.6392 -0.0541 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 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 M END > ZINC02004030 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -29.2482 > 8.85391e-05 > 1 $$$$ ZINC01905250 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.4278 -2.3633 -2.1781 C 0 0 0 0 0 0 -0.2556 -1.7823 -0.9444 C 0 0 0 0 0 0 -1.1528 -2.6706 -0.2138 C 0 0 0 0 0 0 -1.3680 -3.8432 -0.5141 O 0 0 0 0 0 0 -1.7544 -2.1314 0.8558 N 0 0 0 0 0 0 -1.6457 -0.8746 1.3536 C 0 0 0 0 0 0 -2.5339 -0.5241 2.7227 S 0 0 0 0 0 0 -0.7974 -0.0410 0.6517 N 0 0 0 0 0 0 -0.0945 -0.5147 -0.4928 C 0 0 0 0 0 0 0.9758 0.6442 -1.3389 S 0 0 0 0 0 0 2.4713 0.5391 -0.4057 C 0 0 0 0 0 0 3.1297 -0.6972 -0.2451 C 0 0 0 0 0 0 4.3195 -0.7685 0.5059 C 0 0 0 0 0 0 4.8540 0.3959 1.0921 C 0 0 0 0 0 0 4.2009 1.6328 0.9242 C 0 0 0 0 0 0 3.0111 1.7046 0.1733 C 0 0 0 0 0 0 -0.6483 1.3726 1.0343 C 0 0 0 0 0 0 -1.3259 2.2162 0.1495 O 0 0 0 0 0 0 -2.7451 2.1253 0.1408 C 0 0 0 0 0 0 -3.2418 3.1392 -0.8893 C 0 0 0 0 0 0 -2.8284 2.6782 -2.1559 O 0 0 0 0 0 0 1.0341 -3.2249 -1.8969 H 0 0 0 0 0 0 -0.3251 -2.7063 -2.8888 H 0 0 0 0 0 0 1.0727 -1.6613 -2.7023 H 0 0 0 0 0 0 -2.3725 -2.7472 1.3577 H 0 0 0 0 0 0 2.7287 -1.5921 -0.6961 H 0 0 0 0 0 0 4.8239 -1.7160 0.6300 H 0 0 0 0 0 0 5.7679 0.3410 1.6669 H 0 0 0 0 0 0 4.6135 2.5270 1.3689 H 0 0 0 0 0 0 2.5124 2.6541 0.0409 H 0 0 0 0 0 0 -0.9927 1.5642 2.0498 H 0 0 0 0 0 0 0.4093 1.6256 1.0488 H 0 0 0 0 0 0 -3.0939 1.1255 -0.1201 H 0 0 0 0 0 0 -3.1377 2.3695 1.1290 H 0 0 0 0 0 0 -4.3295 3.2156 -0.8685 H 0 0 0 0 0 0 -2.8334 4.1313 -0.6922 H 0 0 0 0 0 0 -1.9095 2.4573 -2.0671 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 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 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 37 1 0 0 0 M END > ZINC01905250 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -4.41778 > 7.09866e-05 > 1 $$$$ ZINC03833867 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.2397 2.6275 2.9299 C 0 0 0 0 0 0 -1.7420 2.4529 1.4884 C 0 0 0 0 0 0 -0.6201 2.0865 0.5140 C 0 0 0 0 0 0 -0.1689 0.8153 0.3405 C 0 0 0 0 0 0 0.9341 0.4908 -0.6701 C 0 0 1 0 0 0 1.2241 1.6463 -1.6307 C 0 0 0 0 0 0 1.9311 1.4806 -2.6207 O 0 0 0 0 0 0 0.7182 2.8490 -1.3454 N 0 0 0 0 0 0 -0.0861 3.1779 -0.3217 C 0 0 0 0 0 0 -0.3575 4.3643 -0.1571 O 0 0 0 0 0 0 2.2495 0.0172 -0.0066 C 0 0 0 0 0 0 2.1305 -1.3260 0.4391 O 0 0 0 0 0 0 3.3094 -1.8208 1.0485 C 0 0 0 0 0 0 3.0433 -3.2573 1.4986 C 0 0 0 0 0 0 -0.7342 -0.3912 1.0941 C 0 0 0 0 0 0 -1.4629 -1.3717 0.1930 C 0 0 0 0 0 0 -2.7157 -1.0288 -0.3583 C 0 0 0 0 0 0 -3.3894 -1.9337 -1.2014 C 0 0 0 0 0 0 -2.8135 -3.1844 -1.4968 C 0 0 0 0 0 0 -1.5634 -3.5299 -0.9483 C 0 0 0 0 0 0 -0.8898 -2.6261 -0.1043 C 0 0 0 0 0 0 -2.0628 2.8802 3.5988 H 0 0 0 0 0 0 -0.7714 1.7194 3.3099 H 0 0 0 0 0 0 -0.5065 3.4326 2.9930 H 0 0 0 0 0 0 -2.2345 3.3731 1.1695 H 0 0 0 0 0 0 -2.5315 1.7038 1.4500 H 0 0 0 0 0 0 0.5709 -0.3133 -1.3113 H 0 0 0 0 0 0 0.9908 3.6026 -1.9524 H 0 0 0 0 0 0 2.5017 0.6699 0.8309 H 0 0 0 0 0 0 3.0817 0.0695 -0.7119 H 0 0 0 0 0 0 4.1412 -1.7965 0.3425 H 0 0 0 0 0 0 3.5816 -1.2038 1.9063 H 0 0 0 0 0 0 2.2200 -3.2965 2.2122 H 0 0 0 0 0 0 2.7804 -3.8888 0.6496 H 0 0 0 0 0 0 3.9236 -3.6870 1.9767 H 0 0 0 0 0 0 0.0698 -0.9007 1.6225 H 0 0 0 0 0 0 -1.4217 -0.1025 1.8855 H 0 0 0 0 0 0 -3.1645 -0.0712 -0.1388 H 0 0 0 0 0 0 -4.3483 -1.6684 -1.6224 H 0 0 0 0 0 0 -3.3295 -3.8781 -2.1446 H 0 0 0 0 0 0 -1.1186 -4.4877 -1.1761 H 0 0 0 0 0 0 0.0728 -2.8968 0.3064 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 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC03833867 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_6_11_4_27 > -8.78701 > 5.90367e-05 > 1 $$$$ ZINC03833868 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 3.0094 1.7291 0.4970 C 0 0 0 0 0 0 1.7208 1.5897 1.3244 C 0 0 0 0 0 0 0.4558 1.5363 0.4654 C 0 0 0 0 0 0 -0.2159 0.3871 0.1872 C 0 0 0 0 0 0 -1.4959 0.3985 -0.6455 C 0 0 2 0 0 0 -1.6650 1.6944 -1.4409 C 0 0 0 0 0 0 -2.4645 1.7613 -2.3698 O 0 0 0 0 0 0 -0.9525 2.7601 -1.0625 N 0 0 0 0 0 0 -0.0138 2.8134 -0.1021 C 0 0 0 0 0 0 0.4344 3.9121 0.2147 O 0 0 0 0 0 0 -2.7672 0.1564 0.2016 C 0 0 0 0 0 0 -2.7891 -1.1603 0.7321 O 0 0 0 0 0 0 -3.9419 -1.4282 1.5113 C 0 0 0 0 0 0 -3.8418 -2.8606 2.0360 C 0 0 0 0 0 0 0.2539 -0.9961 0.6408 C 0 0 0 0 0 0 1.5446 -1.4645 -0.0109 C 0 0 0 0 0 0 1.6751 -1.4657 -1.4168 C 0 0 0 0 0 0 2.8748 -1.8940 -2.0169 C 0 0 0 0 0 0 3.9482 -2.3279 -1.2157 C 0 0 0 0 0 0 3.8195 -2.3373 0.1864 C 0 0 0 0 0 0 2.6198 -1.9097 0.7875 C 0 0 0 0 0 0 3.0174 2.6573 -0.0754 H 0 0 0 0 0 0 3.8860 1.7365 1.1449 H 0 0 0 0 0 0 3.1276 0.9037 -0.2052 H 0 0 0 0 0 0 1.6422 2.4302 2.0159 H 0 0 0 0 0 0 1.7965 0.7095 1.9595 H 0 0 0 0 0 0 -1.4170 -0.3963 -1.3884 H 0 0 0 0 0 0 -1.1605 3.6279 -1.5256 H 0 0 0 0 0 0 -2.8151 0.8826 1.0153 H 0 0 0 0 0 0 -3.6615 0.3010 -0.4083 H 0 0 0 0 0 0 -4.0076 -0.7284 2.3460 H 0 0 0 0 0 0 -4.8437 -1.3124 0.9080 H 0 0 0 0 0 0 -4.7094 -3.1159 2.6444 H 0 0 0 0 0 0 -3.7872 -3.5739 1.2133 H 0 0 0 0 0 0 -2.9506 -2.9899 2.6504 H 0 0 0 0 0 0 0.3438 -1.0071 1.7271 H 0 0 0 0 0 0 -0.4946 -1.7517 0.4075 H 0 0 0 0 0 0 0.8578 -1.1386 -2.0425 H 0 0 0 0 0 0 2.9713 -1.8911 -3.0930 H 0 0 0 0 0 0 4.8685 -2.6566 -1.6763 H 0 0 0 0 0 0 4.6416 -2.6730 0.8017 H 0 0 0 0 0 0 2.5332 -1.9201 1.8643 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 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC03833868 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_6_11_4_27 > -7.57229 > 0.000113981 > 1 $$$$ ZINC01536588 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -4.0627 2.4267 1.4995 C 0 0 0 0 0 0 -2.6553 1.9496 1.1390 C 0 0 0 0 0 0 -2.4961 2.0612 -0.2666 O 0 0 0 0 0 0 -1.2668 1.6500 -0.7939 C 0 0 0 0 0 0 -1.0464 0.2109 -0.5928 N 0 0 0 0 0 0 -0.1333 -0.3768 0.3020 C 0 0 0 0 0 0 0.0219 -1.7387 0.4037 C 0 0 0 0 0 0 -0.8597 -2.6123 -0.3914 C 0 0 0 0 0 0 -0.9108 -3.8401 -0.3460 O 0 0 0 0 0 0 -1.7299 -1.9675 -1.2505 N 0 0 0 0 0 0 -1.8547 -0.6058 -1.4051 C 0 0 0 0 0 0 -2.6494 -0.1704 -2.2338 O 0 0 0 0 0 0 1.1068 -2.4066 1.2796 C 0 0 0 0 0 0 1.9412 -3.4901 0.5636 C 0 0 0 0 0 0 0.5276 -2.9197 2.6084 C 0 0 0 0 0 0 0.6990 0.6030 1.1453 C 0 0 0 0 0 0 1.8395 1.2988 0.4134 C 0 0 0 0 0 0 2.5010 0.6790 -0.6708 C 0 0 0 0 0 0 3.5495 1.3432 -1.3355 C 0 0 0 0 0 0 3.9474 2.6277 -0.9193 C 0 0 0 0 0 0 3.2976 3.2469 0.1652 C 0 0 0 0 0 0 2.2486 2.5837 0.8305 C 0 0 0 0 0 0 -4.2156 3.4621 1.1947 H 0 0 0 0 0 0 -4.8175 1.8170 1.0019 H 0 0 0 0 0 0 -4.2352 2.3629 2.5739 H 0 0 0 0 0 0 -2.5249 0.9188 1.4706 H 0 0 0 0 0 0 -1.9153 2.5658 1.6503 H 0 0 0 0 0 0 -0.4622 2.2541 -0.3847 H 0 0 0 0 0 0 -1.2664 1.8586 -1.8666 H 0 0 0 0 0 0 -2.3303 -2.5482 -1.8125 H 0 0 0 0 0 0 1.8625 -1.6664 1.5242 H 0 0 0 0 0 0 1.3872 -4.4161 0.4108 H 0 0 0 0 0 0 2.8230 -3.7486 1.1508 H 0 0 0 0 0 0 2.2903 -3.1425 -0.4093 H 0 0 0 0 0 0 1.3123 -3.3140 3.2549 H 0 0 0 0 0 0 0.0211 -2.1227 3.1535 H 0 0 0 0 0 0 -0.1956 -3.7196 2.4428 H 0 0 0 0 0 0 0.0353 1.3616 1.5527 H 0 0 0 0 0 0 1.0824 0.1481 2.0555 H 0 0 0 0 0 0 2.2131 -0.3076 -1.0046 H 0 0 0 0 0 0 4.0504 0.8654 -2.1652 H 0 0 0 0 0 0 4.7533 3.1358 -1.4292 H 0 0 0 0 0 0 3.6066 4.2307 0.4883 H 0 0 0 0 0 0 1.7615 3.0687 1.6644 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 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 31 1 0 0 0 14 32 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 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 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC01536588 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -13.5144 > 9.02241e-05 > 1 $$$$ ZINC03833869 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -4.4065 0.1110 -1.9348 C 0 0 0 0 0 0 -3.6290 -0.6916 -0.9123 C 0 0 0 0 0 0 -4.0703 -1.9758 -0.5361 C 0 0 0 0 0 0 -3.3523 -2.7185 0.4222 C 0 0 0 0 0 0 -2.1864 -2.1763 0.9992 C 0 0 0 0 0 0 -1.7341 -0.8940 0.6231 C 0 0 0 0 0 0 -2.4660 -0.1510 -0.3292 C 0 0 0 0 0 0 -0.4662 -0.3342 1.2543 C 0 0 0 0 0 0 0.3314 0.6492 0.3823 C 0 0 0 0 0 0 0.2938 2.0067 0.5929 C 0 0 0 0 0 0 1.1489 2.8751 -0.2364 C 0 0 0 0 0 0 1.2892 4.0914 -0.1222 O 0 0 0 0 0 0 1.8819 2.2367 -1.2199 N 0 0 0 0 0 0 1.8882 0.8846 -1.4752 C 0 0 0 0 0 0 2.5760 0.4519 -2.3962 O 0 0 0 0 0 0 1.0924 0.0696 -0.6494 N 0 0 0 0 0 0 1.1461 -1.3568 -0.9948 C 0 0 0 0 0 0 2.3910 -1.9082 -0.6814 O 0 0 0 0 0 0 2.7477 -1.9311 0.6931 C 0 0 0 0 0 0 4.2077 -2.3793 0.7503 C 0 0 0 0 0 0 4.9898 -1.3250 0.2366 O 0 0 0 0 0 0 -0.6319 2.6797 1.6320 C 0 0 0 0 0 0 -1.4708 3.8534 1.0833 C 0 0 0 0 0 0 0.1334 3.0724 2.9067 C 0 0 0 0 0 0 -3.8318 -4.0968 0.8279 C 0 0 0 0 0 0 -5.1356 0.7494 -1.4354 H 0 0 0 0 0 0 -3.7395 0.7440 -2.5209 H 0 0 0 0 0 0 -4.9387 -0.5448 -2.6243 H 0 0 0 0 0 0 -4.9644 -2.3900 -0.9801 H 0 0 0 0 0 0 -1.6389 -2.7482 1.7347 H 0 0 0 0 0 0 -2.1410 0.8374 -0.6209 H 0 0 0 0 0 0 0.1838 -1.1650 1.5213 H 0 0 0 0 0 0 -0.7028 0.0739 2.2341 H 0 0 0 0 0 0 2.4706 2.8161 -1.7956 H 0 0 0 0 0 0 0.3523 -1.9312 -0.5261 H 0 0 0 0 0 0 0.9830 -1.4595 -2.0706 H 0 0 0 0 0 0 2.6373 -0.9588 1.1757 H 0 0 0 0 0 0 2.1105 -2.6406 1.2222 H 0 0 0 0 0 0 4.5128 -2.5820 1.7775 H 0 0 0 0 0 0 4.3651 -3.2899 0.1704 H 0 0 0 0 0 0 4.5846 -1.0546 -0.5795 H 0 0 0 0 0 0 -1.4006 1.9718 1.9267 H 0 0 0 0 0 0 -1.9583 3.5866 0.1450 H 0 0 0 0 0 0 -0.8774 4.7510 0.9105 H 0 0 0 0 0 0 -2.2551 4.1299 1.7887 H 0 0 0 0 0 0 -0.5415 3.4690 3.6657 H 0 0 0 0 0 0 0.6480 2.2140 3.3394 H 0 0 0 0 0 0 0.8825 3.8381 2.6998 H 0 0 0 0 0 0 -3.5380 -4.3272 1.8523 H 0 0 0 0 0 0 -4.9186 -4.1628 0.7685 H 0 0 0 0 0 0 -3.4052 -4.8530 0.1685 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 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 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 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 M END > ZINC03833869 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -18.8212 > 0.000123631 > 1 $$$$ ZINC00018097 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.2537 -3.4990 -0.5840 C 0 0 0 0 0 0 -1.0082 -2.9702 -0.9178 C 0 0 0 0 0 0 -1.2595 -1.5975 -0.7237 C 0 0 0 0 0 0 -0.2697 -0.7512 -0.1997 C 0 0 0 0 0 0 0.9903 -1.2914 0.1522 C 0 0 0 0 0 0 1.2506 -2.6606 -0.0485 C 0 0 0 0 0 0 2.7904 -3.3120 0.3711 Cl 0 0 0 0 0 0 -0.6602 0.7090 0.0323 C 0 0 2 0 0 0 -1.7638 1.1074 -0.7902 O 0 0 0 0 0 0 -2.8052 0.3038 -1.1294 C 0 0 0 0 0 0 -3.8656 0.7478 -1.5503 O 0 0 0 0 0 0 -2.5155 -1.0494 -1.0364 N 0 0 0 0 0 0 0.4499 1.6132 -0.3397 C 0 0 0 0 0 0 1.3822 2.3436 -0.6373 C 0 0 0 0 0 0 2.5057 3.1730 -0.9760 C 0 0 0 0 0 0 3.8239 2.5714 -1.4056 C 0 0 0 0 0 0 3.7123 3.2693 -0.0710 C 0 0 0 0 0 0 -1.0965 0.9246 1.5092 C 0 0 0 0 0 0 -1.5152 2.1769 1.7053 F 0 0 0 0 0 0 -2.0810 0.0931 1.8552 F 0 0 0 0 0 0 -0.0692 0.7019 2.3328 F 0 0 0 0 0 0 0.4573 -4.5495 -0.7320 H 0 0 0 0 0 0 -1.7708 -3.6210 -1.3208 H 0 0 0 0 0 0 1.7611 -0.6686 0.5825 H 0 0 0 0 0 0 -3.2648 -1.6586 -1.3284 H 0 0 0 0 0 0 2.1702 4.0789 -1.4778 H 0 0 0 0 0 0 3.9227 1.4870 -1.3967 H 0 0 0 0 0 0 4.3747 3.0807 -2.1943 H 0 0 0 0 0 0 4.1888 4.2429 0.0281 H 0 0 0 0 0 0 3.7371 2.6477 0.8226 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 25 1 0 0 0 13 14 3 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC00018097 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 8_R_9_18_4_13 > -12.7214 > 9.84827e-05 > 1 $$$$ ZINC03833866 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.1802 -0.6053 0.6866 C 0 0 0 0 0 0 -2.7846 0.6449 1.1989 C 0 0 0 0 0 0 -1.4843 1.1244 0.9427 C 0 0 0 0 0 0 -0.5738 0.3686 0.1759 C 0 0 0 0 0 0 -0.9825 -0.8864 -0.3345 C 0 0 0 0 0 0 -2.2795 -1.3701 -0.0782 C 0 0 0 0 0 0 -2.7632 -2.9029 -0.7010 Cl 0 0 0 0 0 0 0.8275 0.9427 -0.0801 C 0 0 1 0 0 0 1.0275 2.2106 0.6264 N 0 0 0 0 0 0 0.1295 2.9260 1.3071 C 0 0 0 0 0 0 0.4052 4.0168 1.7830 O 0 0 0 0 0 0 -1.0791 2.3727 1.4567 N 0 0 0 0 0 0 1.8474 -0.0126 0.4035 C 0 0 0 0 0 0 2.6756 -0.8210 0.7935 C 0 0 0 0 0 0 3.6261 -1.8021 1.2394 C 0 0 0 0 0 0 4.0167 -2.9715 0.3652 C 0 0 0 0 0 0 3.1932 -3.2019 1.6099 C 0 0 0 0 0 0 1.0252 1.2544 -1.5907 C 0 0 0 0 0 0 0.0751 2.0884 -2.0168 F 0 0 0 0 0 0 2.2087 1.8422 -1.7876 F 0 0 0 0 0 0 0.9813 0.1500 -2.3381 F 0 0 0 0 0 0 -4.1747 -0.9804 0.8795 H 0 0 0 0 0 0 -3.4824 1.2247 1.7857 H 0 0 0 0 0 0 -0.3068 -1.4891 -0.9239 H 0 0 0 0 0 0 1.9207 2.6575 0.4930 H 0 0 0 0 0 0 -1.7455 2.9165 1.9833 H 0 0 0 0 0 0 4.4027 -1.3324 1.8405 H 0 0 0 0 0 0 3.5157 -3.0872 -0.5947 H 0 0 0 0 0 0 5.0577 -3.2884 0.3860 H 0 0 0 0 0 0 3.6866 -3.6721 2.4585 H 0 0 0 0 0 0 2.1465 -3.4703 1.4747 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 26 1 0 0 0 13 14 3 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC03833866 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_9_18_4_13 > -32.5151 > 6.49289e-05 > 1 $$$$ ZINC03833865 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.2304 -0.3467 1.6044 C 0 0 0 0 0 0 2.3891 -1.4756 1.6047 C 0 0 0 0 0 0 1.1710 -1.4377 0.8968 C 0 0 0 0 0 0 0.7874 -0.2844 0.1822 C 0 0 0 0 0 0 1.6377 0.8449 0.1911 C 0 0 0 0 0 0 2.8539 0.8123 0.8996 C 0 0 0 0 0 0 3.8830 2.1952 0.9033 Cl 0 0 0 0 0 0 -0.5422 -0.2975 -0.5810 C 0 0 1 0 0 0 -1.2993 -1.5268 -0.3146 N 0 0 0 0 0 0 -0.8851 -2.6274 0.3174 C 0 0 0 0 0 0 -1.5794 -3.6308 0.3806 O 0 0 0 0 0 0 0.3160 -2.5584 0.9021 N 0 0 0 0 0 0 -1.3829 0.9211 -0.1915 C 0 0 0 0 0 0 -2.5079 0.9288 0.5485 C 0 0 0 0 0 0 -3.2892 2.1453 0.8833 C 0 0 0 0 0 0 -3.9628 2.2870 2.2268 C 0 0 0 0 0 0 -4.7949 2.0964 0.9793 C 0 0 0 0 0 0 -0.2810 -0.2862 -2.1131 C 0 0 0 0 0 0 -1.4407 -0.3752 -2.7684 F 0 0 0 0 0 0 0.3279 0.8366 -2.4970 F 0 0 0 0 0 0 0.4798 -1.3230 -2.4680 F 0 0 0 0 0 0 4.1650 -0.3668 2.1455 H 0 0 0 0 0 0 2.6843 -2.3597 2.1511 H 0 0 0 0 0 0 1.3706 1.7425 -0.3467 H 0 0 0 0 0 0 -2.1862 -1.6114 -0.7851 H 0 0 0 0 0 0 0.6130 -3.3894 1.3901 H 0 0 0 0 0 0 -1.0189 1.8641 -0.5733 H 0 0 0 0 0 0 -2.8970 0.0025 0.9473 H 0 0 0 0 0 0 -2.8619 3.0531 0.4597 H 0 0 0 0 0 0 -3.9003 1.4507 2.9208 H 0 0 0 0 0 0 -3.9649 3.2734 2.6869 H 0 0 0 0 0 0 -5.3509 2.9560 0.6093 H 0 0 0 0 0 0 -5.2852 1.1337 0.8459 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC03833865 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_9_18_4_13 > -29.2106 > 8.29493e-05 > 1 $$$$ ZINC04617885 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.3926 1.8476 0.1857 C 0 0 0 0 0 0 1.8841 1.6560 0.1109 C 0 0 0 0 0 0 1.2128 0.6069 0.6689 C 0 0 0 0 0 0 -0.1806 0.4976 0.5612 N 0 0 0 0 0 0 -0.8348 1.4006 -0.0956 C 0 0 0 0 0 0 -0.2033 2.4819 -0.6862 N 0 0 0 0 0 0 1.1251 2.6798 -0.6248 C 0 0 0 0 0 0 1.6226 3.6674 -1.1625 O 0 0 0 0 0 0 -2.1910 1.4127 -0.3021 O 0 0 0 0 0 0 -2.9755 0.3701 0.2810 C 0 0 0 0 0 0 -3.0116 -0.8605 -0.6500 C 0 0 0 0 0 0 -3.9616 -1.9427 -0.1110 C 0 0 0 0 0 0 -5.3766 -1.3836 0.1095 C 0 0 0 0 0 0 -5.3499 -0.1504 1.0272 C 0 0 0 0 0 0 -4.3958 0.9270 0.4849 C 0 0 0 0 0 0 1.8906 -0.5108 1.4511 C 0 0 0 0 0 0 2.6151 -1.5257 0.5808 C 0 0 0 0 0 0 3.9625 -1.8547 0.8422 C 0 0 0 0 0 0 4.6313 -2.7965 0.0362 C 0 0 0 0 0 0 3.9556 -3.4173 -1.0319 C 0 0 0 0 0 0 2.6094 -3.0975 -1.2925 C 0 0 0 0 0 0 1.9403 -2.1558 -0.4871 C 0 0 0 0 0 0 3.8102 1.8824 -0.8211 H 0 0 0 0 0 0 3.6246 2.7928 0.6771 H 0 0 0 0 0 0 3.9051 1.0548 0.7253 H 0 0 0 0 0 0 -0.7500 3.1616 -1.1867 H 0 0 0 0 0 0 -2.5978 0.0799 1.2644 H 0 0 0 0 0 0 -3.3321 -0.5570 -1.6474 H 0 0 0 0 0 0 -2.0105 -1.2785 -0.7622 H 0 0 0 0 0 0 -3.5710 -2.3343 0.8294 H 0 0 0 0 0 0 -3.9972 -2.7847 -0.8034 H 0 0 0 0 0 0 -6.0188 -2.1539 0.5389 H 0 0 0 0 0 0 -5.8189 -1.1163 -0.8514 H 0 0 0 0 0 0 -5.0355 -0.4462 2.0291 H 0 0 0 0 0 0 -6.3554 0.2598 1.1288 H 0 0 0 0 0 0 -4.3663 1.7743 1.1708 H 0 0 0 0 0 0 -4.7795 1.3100 -0.4617 H 0 0 0 0 0 0 1.1426 -1.0488 2.0354 H 0 0 0 0 0 0 2.5721 -0.0772 2.1834 H 0 0 0 0 0 0 4.4908 -1.3853 1.6594 H 0 0 0 0 0 0 5.6636 -3.0429 0.2379 H 0 0 0 0 0 0 4.4692 -4.1394 -1.6499 H 0 0 0 0 0 0 2.0889 -3.5747 -2.1101 H 0 0 0 0 0 0 0.9062 -1.9167 -0.6908 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 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 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 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC04617885 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -5.88394 > 6.39992e-05 > 1 $$$$ ZINC00006488 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.1010 -3.3291 -0.5062 C 0 0 0 0 0 0 -1.7243 -3.2108 -1.1716 C 0 0 0 0 0 0 -1.8171 -3.2844 -2.7026 C 0 0 0 0 0 0 -1.1713 -1.9585 -0.7899 O 0 0 0 0 0 0 0.1538 -1.8178 -0.5654 C 0 0 0 0 0 0 0.9576 -2.7334 -0.7427 O 0 0 0 0 0 0 0.4734 -0.5036 -0.1779 N 0 0 0 0 0 0 -0.4775 0.5630 -0.0644 C 0 0 0 0 0 0 -1.7237 0.4415 0.5943 C 0 0 0 0 0 0 -2.6189 1.5278 0.6614 C 0 0 0 0 0 0 -2.2478 2.7615 0.0706 C 0 0 0 0 0 0 -0.9945 2.9043 -0.5550 C 0 0 0 0 0 0 -0.1055 1.8139 -0.6046 C 0 0 0 0 0 0 1.1722 1.9691 -1.1919 N 0 0 0 0 0 0 2.1940 1.1000 -1.0141 C 0 0 0 0 0 0 3.6767 1.3905 -1.6992 S 0 0 0 0 0 0 1.9015 -0.1145 -0.1304 C 0 0 1 0 0 0 2.3586 0.1610 1.3220 C 0 0 0 0 0 0 2.1048 -1.2595 2.4285 S 0 0 0 0 0 0 2.8037 -0.5914 3.9607 C 0 0 0 0 0 0 -3.8142 1.3078 1.3096 O 0 0 0 0 0 0 -4.7402 2.3810 1.3960 C 0 0 0 0 0 0 -3.7650 -2.5236 -0.8215 H 0 0 0 0 0 0 -3.5783 -4.2764 -0.7573 H 0 0 0 0 0 0 -3.0129 -3.2814 0.5795 H 0 0 0 0 0 0 -1.1028 -4.0312 -0.8083 H 0 0 0 0 0 0 -0.8283 -3.2117 -3.1568 H 0 0 0 0 0 0 -2.2558 -4.2294 -3.0232 H 0 0 0 0 0 0 -2.4292 -2.4760 -3.1032 H 0 0 0 0 0 0 -2.0082 -0.4918 1.0576 H 0 0 0 0 0 0 -2.9026 3.6190 0.0962 H 0 0 0 0 0 0 -0.7194 3.8586 -0.9799 H 0 0 0 0 0 0 1.3664 2.7980 -1.7312 H 0 0 0 0 0 0 2.5312 -0.9232 -0.5071 H 0 0 0 0 0 0 3.4200 0.4139 1.3378 H 0 0 0 0 0 0 1.8264 1.0190 1.7347 H 0 0 0 0 0 0 3.8541 -0.3345 3.8219 H 0 0 0 0 0 0 2.2627 0.3026 4.2710 H 0 0 0 0 0 0 2.7332 -1.3313 4.7582 H 0 0 0 0 0 0 -5.0603 2.7122 0.4072 H 0 0 0 0 0 0 -4.3211 3.2263 1.9435 H 0 0 0 0 0 0 -5.6274 2.0477 1.9344 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 6 2 0 0 0 5 7 1 0 0 0 7 17 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 30 1 0 0 0 10 11 1 0 0 0 10 21 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 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 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 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00006488 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 17_R_7_15_18_34 > 5.04972 > 0.000113152 > 1 $$$$ ZINC03832011 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.1743 2.4715 -0.5887 C 0 0 0 0 0 0 2.9658 1.6098 -0.9434 C 0 0 0 0 0 0 1.9863 2.1634 -1.4427 O 0 0 0 0 0 0 3.0471 0.1414 -0.6423 C 0 0 0 0 0 0 4.3306 -0.4605 -0.6097 C 0 0 0 0 0 0 4.4877 -1.8338 -0.3536 C 0 0 0 0 0 0 3.3570 -2.6335 -0.1316 C 0 0 0 0 0 0 2.0748 -2.0598 -0.1696 C 0 0 0 0 0 0 1.8954 -0.6782 -0.4257 C 0 0 0 0 0 0 0.6447 -0.1586 -0.4448 N 0 0 0 0 0 0 -0.5840 -0.7010 0.1293 C 0 0 2 0 0 0 -1.8412 0.0800 -0.1798 C 0 0 0 0 0 0 -3.0270 -0.5975 -0.5924 C 0 0 0 0 0 0 -4.2095 0.1008 -0.9032 C 0 0 0 0 0 0 -4.2598 1.4977 -0.8004 C 0 0 0 0 0 0 -3.1201 2.1910 -0.3699 C 0 0 0 0 0 0 -1.9329 1.5011 -0.0570 C 0 0 0 0 0 0 -0.6160 2.4736 0.5015 Cl 0 0 0 0 0 0 -3.0968 -2.3237 -0.7086 Cl 0 0 0 0 0 0 -0.5881 -0.8190 1.6675 C 0 0 0 0 0 0 0.1833 -0.1713 2.3661 O 0 0 0 0 0 0 -1.4491 -1.6635 2.2206 N 0 0 0 0 0 0 4.9449 2.3776 -1.3529 H 0 0 0 0 0 0 3.8781 3.5184 -0.5252 H 0 0 0 0 0 0 4.5860 2.1743 0.3755 H 0 0 0 0 0 0 5.2221 0.1214 -0.7897 H 0 0 0 0 0 0 5.4747 -2.2735 -0.3305 H 0 0 0 0 0 0 3.4697 -3.6892 0.0669 H 0 0 0 0 0 0 1.2334 -2.7108 0.0056 H 0 0 0 0 0 0 0.6210 0.8537 -0.5368 H 0 0 0 0 0 0 -0.6571 -1.7052 -0.2792 H 0 0 0 0 0 0 -5.0871 -0.4448 -1.2188 H 0 0 0 0 0 0 -5.1676 2.0328 -1.0383 H 0 0 0 0 0 0 -3.1517 3.2666 -0.2714 H 0 0 0 0 0 0 -2.0822 -2.1925 1.6415 H 0 0 0 0 0 0 -1.4471 -1.7415 3.2240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03832011 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 11_R_10_20_12_31 > -2.11198 > 9.31422e-05 > 1 $$$$ ZINC03832009 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.1783 -2.4896 -0.5067 C 0 0 0 0 0 0 2.9739 -1.6306 -0.8816 C 0 0 0 0 0 0 1.9972 -2.1890 -1.3809 O 0 0 0 0 0 0 3.0554 -0.1585 -0.5989 C 0 0 0 0 0 0 4.3397 0.4417 -0.5645 C 0 0 0 0 0 0 4.4971 1.8179 -0.3251 C 0 0 0 0 0 0 3.3662 2.6223 -0.1219 C 0 0 0 0 0 0 2.0834 2.0502 -0.1620 C 0 0 0 0 0 0 1.9035 0.6656 -0.4015 C 0 0 0 0 0 0 0.6522 0.1478 -0.4233 N 0 0 0 0 0 0 -0.5799 0.6996 0.1346 C 0 0 1 0 0 0 -1.8360 -0.0834 -0.1737 C 0 0 0 0 0 0 -1.9310 -1.5026 -0.0334 C 0 0 0 0 0 0 -3.1169 -2.1947 -0.3464 C 0 0 0 0 0 0 -4.2522 -1.5052 -0.7944 C 0 0 0 0 0 0 -4.1988 -0.1099 -0.9149 C 0 0 0 0 0 0 -3.0176 0.5906 -0.6042 C 0 0 0 0 0 0 -3.0836 2.3152 -0.7433 Cl 0 0 0 0 0 0 -0.6200 -2.4699 0.5476 Cl 0 0 0 0 0 0 -0.5953 0.8375 1.6711 C 0 0 0 0 0 0 0.1699 0.1977 2.3837 O 0 0 0 0 0 0 -1.4590 1.6904 2.2067 N 0 0 0 0 0 0 4.5833 -2.1805 0.4566 H 0 0 0 0 0 0 3.8799 -3.5350 -0.4318 H 0 0 0 0 0 0 4.9547 -2.4068 -1.2662 H 0 0 0 0 0 0 5.2315 -0.1439 -0.7302 H 0 0 0 0 0 0 5.4847 2.2564 -0.3002 H 0 0 0 0 0 0 3.4792 3.6803 0.0638 H 0 0 0 0 0 0 1.2418 2.7047 -0.0015 H 0 0 0 0 0 0 0.6274 -0.8655 -0.5023 H 0 0 0 0 0 0 -0.6482 1.6985 -0.2875 H 0 0 0 0 0 0 -3.1510 -3.2689 -0.2343 H 0 0 0 0 0 0 -5.1590 -2.0420 -1.0324 H 0 0 0 0 0 0 -5.0731 0.4330 -1.2443 H 0 0 0 0 0 0 -2.0869 2.2129 1.6160 H 0 0 0 0 0 0 -1.4644 1.7814 3.2090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03832009 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 11_S_10_20_12_31 > -2.11174 > 0.000102538 > 1 $$$$ ZINC03832007 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.3405 2.6104 0.1463 C 0 0 0 0 0 0 4.4770 1.8663 -0.2020 C 0 0 0 0 0 0 4.3395 0.5084 -0.5368 C 0 0 0 0 0 0 3.0767 -0.1335 -0.5286 C 0 0 0 0 0 0 1.9158 0.6261 -0.1730 C 0 0 0 0 0 0 2.0763 1.9961 0.1575 C 0 0 0 0 0 0 0.6750 0.0761 -0.1602 N 0 0 0 0 0 0 -0.5948 0.6765 0.2466 C 0 0 1 0 0 0 -1.8310 -0.1069 -0.1354 C 0 0 0 0 0 0 -1.9712 -1.5107 0.0912 C 0 0 0 0 0 0 -3.1333 -2.2063 -0.2943 C 0 0 0 0 0 0 -4.2015 -1.5338 -0.9038 C 0 0 0 0 0 0 -4.1058 -0.1513 -1.1134 C 0 0 0 0 0 0 -2.9477 0.5521 -0.7307 C 0 0 0 0 0 0 -2.9621 2.2634 -0.9912 Cl 0 0 0 0 0 0 -0.7465 -2.4500 0.8701 Cl 0 0 0 0 0 0 -0.7468 0.9028 1.7651 C 0 0 0 0 0 0 -0.0011 0.3570 2.5696 O 0 0 0 0 0 0 -1.6954 1.7324 2.1799 N 0 0 0 0 0 0 3.0326 -1.5659 -0.9124 N 0 3 0 0 0 0 2.1339 -2.2776 -0.4766 O 0 0 0 0 0 0 3.9227 -1.9892 -1.6456 O 0 5 0 0 0 0 3.4355 3.6543 0.4087 H 0 0 0 0 0 0 5.4517 2.3335 -0.2120 H 0 0 0 0 0 0 5.2226 -0.0541 -0.8034 H 0 0 0 0 0 0 1.2347 2.6085 0.4397 H 0 0 0 0 0 0 0.6797 -0.9300 -0.0030 H 0 0 0 0 0 0 -0.6057 1.6520 -0.2327 H 0 0 0 0 0 0 -3.2022 -3.2695 -0.1124 H 0 0 0 0 0 0 -5.0909 -2.0728 -1.1968 H 0 0 0 0 0 0 -4.9302 0.3796 -1.5676 H 0 0 0 0 0 0 -2.3036 2.1831 1.5142 H 0 0 0 0 0 0 -1.7875 1.8774 3.1719 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03832007 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_7_17_9_28 > 9.06091 > 6.14076e-05 > 1 $$$$ ZINC03832008 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.3907 -2.5507 0.0699 C 0 0 0 0 0 0 4.5182 -1.7683 -0.2188 C 0 0 0 0 0 0 4.3605 -0.3964 -0.4792 C 0 0 0 0 0 0 3.0861 0.2217 -0.4546 C 0 0 0 0 0 0 1.9344 -0.5771 -0.1600 C 0 0 0 0 0 0 2.1154 -1.9603 0.0959 C 0 0 0 0 0 0 0.6836 -0.0506 -0.1355 N 0 0 0 0 0 0 -0.5807 -0.6952 0.2173 C 0 0 2 0 0 0 -1.8254 0.0866 -0.1391 C 0 0 0 0 0 0 -1.9947 1.4727 0.1636 C 0 0 0 0 0 0 -3.1638 2.1684 -0.2003 C 0 0 0 0 0 0 -4.2105 1.5126 -0.8629 C 0 0 0 0 0 0 -4.0863 0.1460 -1.1480 C 0 0 0 0 0 0 -2.9211 -0.5574 -0.7876 C 0 0 0 0 0 0 -2.9002 -2.2513 -1.1438 Cl 0 0 0 0 0 0 -0.7989 2.3881 1.0127 Cl 0 0 0 0 0 0 -0.7503 -1.0092 1.7182 C 0 0 0 0 0 0 -0.0265 -0.4965 2.5635 O 0 0 0 0 0 0 -1.6893 -1.8775 2.0712 N 0 0 0 0 0 0 3.0211 1.6724 -0.7584 N 0 3 0 0 0 0 3.9136 2.1518 -1.4530 O 0 0 0 0 0 0 2.1031 2.3425 -0.2974 O 0 5 0 0 0 0 3.5012 -3.6058 0.2749 H 0 0 0 0 0 0 5.5014 -2.2169 -0.2398 H 0 0 0 0 0 0 5.2368 0.1957 -0.7004 H 0 0 0 0 0 0 1.2813 -2.6024 0.3304 H 0 0 0 0 0 0 0.6675 0.9450 0.0777 H 0 0 0 0 0 0 -0.5666 -1.6422 -0.3159 H 0 0 0 0 0 0 -3.2549 3.2182 0.0398 H 0 0 0 0 0 0 -5.1054 2.0514 -1.1388 H 0 0 0 0 0 0 -4.8942 -0.3729 -1.6440 H 0 0 0 0 0 0 -2.2794 -2.3007 1.3720 H 0 0 0 0 0 0 -1.7930 -2.0797 3.0521 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03832008 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 8_R_7_17_9_28 > 9.06091 > 0.000101679 > 1 $$$$ ZINC03832001 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 3.6037 3.8821 -1.0497 C 0 0 0 0 0 0 3.4668 2.5371 -0.3658 C 0 0 0 0 0 0 4.5941 1.8965 0.1738 C 0 0 0 0 0 0 4.4544 0.6465 0.8012 C 0 0 0 0 0 0 3.1939 0.0056 0.8964 C 0 0 0 0 0 0 2.0448 0.6590 0.3526 C 0 0 0 0 0 0 2.2057 1.9198 -0.2736 C 0 0 0 0 0 0 0.8166 0.0906 0.4098 N 0 0 0 0 0 0 -0.3998 0.4458 -0.3147 C 0 0 2 0 0 0 -1.6400 -0.3026 0.0995 C 0 0 0 0 0 0 -1.6780 -1.7154 0.3028 C 0 0 0 0 0 0 -2.8597 -2.3660 0.7067 C 0 0 0 0 0 0 -4.0442 -1.6430 0.9070 C 0 0 0 0 0 0 -4.0435 -0.2589 0.6849 C 0 0 0 0 0 0 -2.8665 0.3990 0.2811 C 0 0 0 0 0 0 -3.0124 2.3892 -0.0677 Br 0 0 0 0 0 0 -0.0687 -2.9076 0.0067 Br 0 0 0 0 0 0 -0.3395 0.2369 -1.8411 C 0 0 0 0 0 0 0.4290 -0.5685 -2.3525 O 0 0 0 0 0 0 -1.1449 0.9721 -2.5967 N 0 0 0 0 0 0 3.1299 -1.3131 1.6089 C 0 0 0 0 0 0 2.1344 -1.7386 2.1947 O 0 0 0 0 0 0 4.3802 -2.1874 1.5849 C 0 0 0 0 0 0 3.5810 3.7564 -2.1325 H 0 0 0 0 0 0 2.7858 4.5437 -0.7629 H 0 0 0 0 0 0 4.5410 4.3700 -0.7808 H 0 0 0 0 0 0 5.5688 2.3596 0.1126 H 0 0 0 0 0 0 5.3403 0.1922 1.2187 H 0 0 0 0 0 0 1.3618 2.4360 -0.7029 H 0 0 0 0 0 0 0.8165 -0.8671 0.7496 H 0 0 0 0 0 0 -0.5285 1.5079 -0.1244 H 0 0 0 0 0 0 -2.8491 -3.4360 0.8569 H 0 0 0 0 0 0 -4.9477 -2.1487 1.2158 H 0 0 0 0 0 0 -4.9533 0.3085 0.8181 H 0 0 0 0 0 0 -1.7729 1.6378 -2.1728 H 0 0 0 0 0 0 -1.0990 0.8385 -3.5932 H 0 0 0 0 0 0 5.0881 -1.8579 2.3443 H 0 0 0 0 0 0 4.1123 -3.2238 1.7895 H 0 0 0 0 0 0 4.8576 -2.1450 0.6063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 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 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03832001 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_8_18_10_31 > -3.44751 > 7.71444e-05 > 1 $$$$ ZINC01492540 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -5.2139 -1.9082 -0.2507 C 0 0 0 0 0 0 -4.6922 -0.4822 -0.2941 C 0 0 0 0 0 0 -3.3844 -0.1062 -0.3595 C 0 0 0 0 0 0 -2.8784 1.6030 -0.4916 S 0 0 0 0 0 0 -4.4582 2.4053 -0.7895 C 0 0 0 0 0 0 -5.5153 1.7575 0.0994 C 0 0 0 0 0 0 -5.7576 0.3943 -0.2362 O 0 0 0 0 0 0 -2.2574 -1.0610 -0.4090 C 0 0 0 0 0 0 -2.3645 -2.2536 -0.6885 O 0 0 0 0 0 0 -1.0642 -0.5003 -0.1287 N 0 0 0 0 0 0 0.2311 -1.0822 -0.0731 C 0 0 0 0 0 0 0.4625 -2.4588 0.1395 C 0 0 0 0 0 0 1.7783 -2.9478 0.2037 C 0 0 0 0 0 0 2.8810 -2.0828 0.0657 C 0 0 0 0 0 0 2.6683 -0.6913 -0.1418 C 0 0 0 0 0 0 1.3341 -0.2141 -0.2000 C 0 0 0 0 0 0 3.7923 0.2835 -0.3081 C 0 0 0 0 0 0 4.9240 -0.0052 -0.6957 O 0 0 0 0 0 0 3.4253 1.5491 0.0126 O 0 0 0 0 0 0 4.3473 2.6271 -0.0900 C 0 0 0 0 0 0 3.5621 3.8727 -0.5183 C 0 0 0 0 0 0 5.0535 2.8290 1.2587 C 0 0 0 0 0 0 4.4528 -2.7950 0.2035 Cl 0 0 0 0 0 0 -6.2950 -1.9265 -0.1112 H 0 0 0 0 0 0 -4.9874 -2.4263 -1.1830 H 0 0 0 0 0 0 -4.7607 -2.4616 0.5722 H 0 0 0 0 0 0 -4.7306 2.2976 -1.8399 H 0 0 0 0 0 0 -4.3681 3.4710 -0.5789 H 0 0 0 0 0 0 -5.2302 1.8270 1.1503 H 0 0 0 0 0 0 -6.4570 2.2974 -0.0014 H 0 0 0 0 0 0 -1.1149 0.4995 -0.0052 H 0 0 0 0 0 0 -0.3510 -3.1577 0.2656 H 0 0 0 0 0 0 1.9456 -4.0020 0.3695 H 0 0 0 0 0 0 1.1469 0.8373 -0.3643 H 0 0 0 0 0 0 5.0938 2.4204 -0.8589 H 0 0 0 0 0 0 2.7916 4.1271 0.2101 H 0 0 0 0 0 0 4.2217 4.7344 -0.6232 H 0 0 0 0 0 0 3.0735 3.7132 -1.4799 H 0 0 0 0 0 0 4.3386 3.0353 2.0557 H 0 0 0 0 0 0 5.6200 1.9407 1.5403 H 0 0 0 0 0 0 5.7548 3.6624 1.2127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC01492540 > 10 > CORINA 3.44 0027 09.01.2008 > 0.98 > 18.0146 > 0.00012175 > 1 $$$$ ZINC00598073 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 3.8825 3.4351 -0.0492 C 0 0 0 0 0 0 3.5228 1.9825 0.1875 C 0 0 0 0 0 0 4.5303 1.0245 0.3857 C 0 0 0 0 0 0 4.1838 -0.3209 0.5986 C 0 0 0 0 0 0 2.8302 -0.7419 0.6107 C 0 0 0 0 0 0 1.8037 0.2342 0.4175 C 0 0 0 0 0 0 2.1731 1.5854 0.2048 C 0 0 0 0 0 0 0.4934 -0.1094 0.4179 N 0 0 0 0 0 0 -0.6479 0.6182 -0.1312 C 0 0 2 0 0 0 -2.0014 0.0070 0.1519 C 0 0 0 0 0 0 -2.2875 -1.3827 -0.0213 C 0 0 0 0 0 0 -3.5593 -1.9131 0.2690 C 0 0 0 0 0 0 -4.5941 -1.0853 0.7260 C 0 0 0 0 0 0 -4.3522 0.2868 0.8786 C 0 0 0 0 0 0 -3.0839 0.8263 0.5908 C 0 0 0 0 0 0 -2.9156 2.5403 0.7692 Cl 0 0 0 0 0 0 -1.1154 -2.5071 -0.6163 Cl 0 0 0 0 0 0 -0.6330 0.7940 -1.6638 C 0 0 0 0 0 0 0.0341 0.0664 -2.3905 O 0 0 0 0 0 0 -1.3599 1.7765 -2.1800 N 0 0 0 0 0 0 2.5467 -2.1939 0.8647 C 0 0 0 0 0 0 1.4961 -2.6243 1.3404 O 0 0 0 0 0 0 3.6292 -3.2013 0.4876 C 0 0 0 0 0 0 3.7972 3.6747 -1.1094 H 0 0 0 0 0 0 3.2131 4.0920 0.5070 H 0 0 0 0 0 0 4.9034 3.6476 0.2694 H 0 0 0 0 0 0 5.5714 1.3150 0.3775 H 0 0 0 0 0 0 4.9860 -1.0248 0.7609 H 0 0 0 0 0 0 1.4249 2.3455 0.0470 H 0 0 0 0 0 0 0.3305 -1.1112 0.4744 H 0 0 0 0 0 0 -0.5828 1.6063 0.3161 H 0 0 0 0 0 0 -3.7384 -2.9700 0.1323 H 0 0 0 0 0 0 -5.5676 -1.4984 0.9463 H 0 0 0 0 0 0 -5.1472 0.9365 1.2152 H 0 0 0 0 0 0 -1.9090 2.3697 -1.5779 H 0 0 0 0 0 0 -1.3461 1.8912 -3.1798 H 0 0 0 0 0 0 4.3999 -3.2359 1.2565 H 0 0 0 0 0 0 3.1938 -4.1957 0.3912 H 0 0 0 0 0 0 4.0843 -2.9342 -0.4659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 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 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00598073 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_8_18_10_31 > -1.70288 > 5.51352e-05 > 1 $$$$ ZINC03832004 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.1372 2.8167 2.1122 C 0 0 0 0 0 0 0.5363 1.4352 2.0742 C 0 0 0 0 0 0 0.5471 0.7979 0.7549 N 0 0 0 0 0 0 -0.4849 0.0368 0.3531 C 0 0 0 0 0 0 -1.7261 0.6404 0.0606 C 0 0 0 0 0 0 -2.8205 -0.1230 -0.3973 C 0 0 0 0 0 0 -2.6501 -1.5131 -0.5708 C 0 0 0 0 0 0 -1.4119 -2.1215 -0.2941 C 0 0 0 0 0 0 -0.3114 -1.3596 0.1687 C 0 0 0 0 0 0 0.9241 -2.0306 0.4686 N 0 0 0 0 0 0 2.1745 -1.5817 0.1545 C 0 0 0 0 0 0 3.1631 -2.3138 0.2564 O 0 0 0 0 0 0 2.3954 -0.1954 -0.4066 C 0 0 0 0 0 0 1.6330 0.9325 -0.0239 C 0 0 0 0 0 0 1.9163 2.1881 -0.4269 N 0 0 0 0 0 0 2.9605 2.3812 -1.2535 C 0 0 0 0 0 0 3.7738 1.3335 -1.7095 C 0 0 0 0 0 0 3.4911 0.0289 -1.2674 C 0 0 0 0 0 0 0.8313 -3.3799 1.0496 C 0 0 0 0 0 0 -4.1138 0.5222 -0.6960 N 0 3 0 0 0 0 -5.0202 -0.1782 -1.1352 O 0 0 0 0 0 0 -4.2243 1.7254 -0.4851 O 0 5 0 0 0 0 0.0219 3.2884 3.0818 H 0 0 0 0 0 0 0.2759 3.4837 1.3548 H 0 0 0 0 0 0 -1.2134 2.7562 1.9631 H 0 0 0 0 0 0 0.0535 0.7702 2.7913 H 0 0 0 0 0 0 1.5691 1.5392 2.4117 H 0 0 0 0 0 0 -1.8363 1.7094 0.1575 H 0 0 0 0 0 0 -3.4724 -2.1184 -0.9261 H 0 0 0 0 0 0 -1.3180 -3.1858 -0.4550 H 0 0 0 0 0 0 3.1515 3.3993 -1.5591 H 0 0 0 0 0 0 4.6070 1.5298 -2.3677 H 0 0 0 0 0 0 4.1240 -0.7893 -1.5804 H 0 0 0 0 0 0 0.9340 -4.1374 0.2716 H 0 0 0 0 0 0 1.6112 -3.5547 1.7935 H 0 0 0 0 0 0 -0.1152 -3.5389 1.5664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03832004 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 0.854788 > 7.32781e-05 > 1 $$$$ ZINC03833862 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -3.5910 3.0528 0.7440 C 0 0 0 0 0 0 -4.0361 1.6440 0.9778 C 0 0 0 0 0 0 -3.5596 0.3911 0.6514 C 0 0 0 0 0 0 -4.4798 -0.5284 1.2425 C 0 0 0 0 0 0 -5.4413 0.2169 1.8590 C 0 0 0 0 0 0 -5.1822 1.5385 1.7088 O 0 0 0 0 0 0 -2.3274 0.0913 -0.1261 C 0 0 0 0 0 0 -1.8079 1.0533 -1.3945 S 0 0 0 0 0 0 -1.7461 -1.0682 0.2785 N 0 0 0 0 0 0 -0.5622 -1.6978 -0.1886 C 0 0 0 0 0 0 -0.6075 -3.0718 -0.4974 C 0 0 0 0 0 0 0.5594 -3.7387 -0.9146 C 0 0 0 0 0 0 1.7806 -3.0448 -1.0174 C 0 0 0 0 0 0 1.8433 -1.6679 -0.6987 C 0 0 0 0 0 0 0.6696 -1.0100 -0.2632 C 0 0 0 0 0 0 3.1664 -0.9159 -0.7955 C 0 0 0 0 0 0 3.0205 0.5258 -0.9237 N 0 0 1 0 0 0 4.2722 1.0682 -0.4571 O 0 0 0 0 0 0 4.0274 2.1779 0.4093 C 0 0 0 0 0 0 3.2575 1.7279 1.6666 C 0 0 0 0 0 0 5.4291 2.6568 0.8057 C 0 0 0 0 0 0 3.2843 3.3046 -0.3363 C 0 0 0 0 0 0 3.1863 -3.9124 -1.5234 Cl 0 0 0 0 0 0 -3.7811 3.3519 -0.2869 H 0 0 0 0 0 0 -4.1220 3.7467 1.3958 H 0 0 0 0 0 0 -2.5244 3.1637 0.9389 H 0 0 0 0 0 0 -4.4584 -1.6075 1.2086 H 0 0 0 0 0 0 -6.3345 -0.0168 2.4212 H 0 0 0 0 0 0 -2.2762 -1.5774 0.9668 H 0 0 0 0 0 0 -1.5344 -3.6222 -0.4272 H 0 0 0 0 0 0 0.5214 -4.7905 -1.1576 H 0 0 0 0 0 0 0.7113 0.0341 0.0119 H 0 0 0 0 0 0 3.7260 -1.1408 0.1138 H 0 0 0 0 0 0 3.7606 -1.2808 -1.6337 H 0 0 0 0 0 0 2.9986 0.7687 -1.9053 H 0 0 0 0 0 0 3.7595 0.8917 2.1532 H 0 0 0 0 0 0 3.1815 2.5381 2.3917 H 0 0 0 0 0 0 2.2414 1.4109 1.4328 H 0 0 0 0 0 0 6.0054 2.9529 -0.0713 H 0 0 0 0 0 0 5.3842 3.5132 1.4787 H 0 0 0 0 0 0 5.9857 1.8664 1.3098 H 0 0 0 0 0 0 2.2660 3.0203 -0.6027 H 0 0 0 0 0 0 3.2129 4.2010 0.2798 H 0 0 0 0 0 0 3.8040 3.5757 -1.2553 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 7 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 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 32 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 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC03833862 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -1.59034 > 0.000131348 > 1 $$$$ ZINC00005563 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.6901 1.1399 -3.2236 C 0 0 0 0 0 0 0.3316 1.4876 -2.1281 C 0 0 0 0 0 0 -0.0026 0.8834 -0.8324 N 0 0 0 0 0 0 -1.1228 1.2933 -0.1917 C 0 0 0 0 0 0 -1.9877 0.3588 0.4240 C 0 0 0 0 0 0 -3.1270 0.8490 1.0942 C 0 0 0 0 0 0 -3.3700 2.2333 1.1211 C 0 0 0 0 0 0 -2.4692 3.0786 0.4578 C 0 0 0 0 0 0 -1.3786 2.6253 -0.1874 N 0 0 0 0 0 0 -1.7752 -1.0848 0.3297 C 0 0 0 0 0 0 -2.8026 -1.9298 0.2596 N 0 0 0 0 0 0 -2.2640 -3.1987 0.0956 C 0 0 0 0 0 0 -0.8950 -3.1102 0.0766 C 0 0 0 0 0 0 -0.6028 -1.7582 0.2683 N 0 0 0 0 0 0 0.6533 -1.0989 0.3948 C 0 0 0 0 0 0 0.9473 0.1551 -0.2023 C 0 0 0 0 0 0 2.1854 0.7039 -0.1503 N 0 0 0 0 0 0 3.1614 0.0784 0.5404 C 0 0 0 0 0 0 2.9478 -1.1326 1.2089 C 0 0 0 0 0 0 1.6777 -1.7249 1.1346 C 0 0 0 0 0 0 4.4105 0.6555 0.5963 O 0 0 0 0 0 0 4.5966 1.9056 -0.0585 C 0 0 0 0 0 0 0.1137 -4.1955 -0.1226 C 0 0 0 0 0 0 -0.7716 0.0609 -3.3585 H 0 0 0 0 0 0 -0.3949 1.5745 -4.1785 H 0 0 0 0 0 0 -1.6815 1.5240 -2.9806 H 0 0 0 0 0 0 1.3130 1.1487 -2.4614 H 0 0 0 0 0 0 0.4141 2.5691 -2.0146 H 0 0 0 0 0 0 -3.8166 0.1694 1.5737 H 0 0 0 0 0 0 -4.2364 2.6352 1.6244 H 0 0 0 0 0 0 -2.6274 4.1468 0.4435 H 0 0 0 0 0 0 -2.8993 -4.0659 -0.0141 H 0 0 0 0 0 0 3.7485 -1.5992 1.7626 H 0 0 0 0 0 0 1.5000 -2.6602 1.6422 H 0 0 0 0 0 0 4.4160 1.8233 -1.1312 H 0 0 0 0 0 0 3.9396 2.6724 0.3548 H 0 0 0 0 0 0 5.6246 2.2388 0.0808 H 0 0 0 0 0 0 0.4574 -4.5907 0.8331 H 0 0 0 0 0 0 -0.3201 -5.0232 -0.6843 H 0 0 0 0 0 0 0.9772 -3.8381 -0.6839 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 16 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 10 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 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 32 1 0 0 0 13 14 1 0 0 0 13 23 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 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00005563 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -33.6675 > 0.000101476 > 1 $$$$ ZINC00014547 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.2320 -2.9214 -0.7417 C 0 0 0 0 0 0 -5.1758 -2.1293 0.5703 C 0 0 0 0 0 0 -4.4144 -0.8233 0.4155 C 0 0 0 0 0 0 -2.9622 -0.8263 0.3949 C 0 0 0 0 0 0 -2.2346 0.3053 0.2679 C 0 0 0 0 0 0 -2.9271 1.6051 0.1451 C 0 0 0 0 0 0 -2.3735 2.6956 0.0234 O 0 0 0 0 0 0 -4.2717 1.5465 0.1735 N 0 0 0 0 0 0 -5.0265 0.3756 0.3077 C 0 0 0 0 0 0 -6.5277 0.6035 0.3034 C 0 0 0 0 0 0 -0.8438 0.2466 0.2522 N 0 0 0 0 0 0 0.1436 1.3073 0.1255 C 0 0 0 0 0 0 1.5260 0.7458 0.1600 C 0 0 0 0 0 0 1.8216 -0.5596 0.2897 N 0 0 0 0 0 0 3.2035 -0.5598 0.2660 C 0 0 0 0 0 0 4.1559 -1.6014 0.3564 C 0 0 0 0 0 0 5.5369 -1.2964 0.2991 C 0 0 0 0 0 0 5.9789 0.0386 0.1539 C 0 0 0 0 0 0 5.0421 1.0903 0.0644 C 0 0 0 0 0 0 3.6752 0.7660 0.1213 C 0 0 0 0 0 0 2.5817 1.6080 0.0529 O 0 0 0 0 0 0 5.4885 2.5296 -0.0941 C 0 0 0 0 0 0 3.6875 -3.0346 0.5113 C 0 0 0 0 0 0 -5.7705 -3.8598 -0.6074 H 0 0 0 0 0 0 -5.7416 -2.3541 -1.5212 H 0 0 0 0 0 0 -4.2317 -3.1616 -1.1035 H 0 0 0 0 0 0 -4.6806 -2.7272 1.3364 H 0 0 0 0 0 0 -6.1846 -1.9507 0.9415 H 0 0 0 0 0 0 -2.4534 -1.7746 0.4827 H 0 0 0 0 0 0 -4.7617 2.4214 0.0906 H 0 0 0 0 0 0 -6.7856 1.6480 0.1256 H 0 0 0 0 0 0 -6.9968 0.0056 -0.4788 H 0 0 0 0 0 0 -6.9571 0.3107 1.2620 H 0 0 0 0 0 0 -0.3704 -0.6469 0.3356 H 0 0 0 0 0 0 0.0056 1.8426 -0.8147 H 0 0 0 0 0 0 0.0355 2.0243 0.9402 H 0 0 0 0 0 0 6.2685 -2.0898 0.3661 H 0 0 0 0 0 0 7.0392 0.2479 0.1112 H 0 0 0 0 0 0 4.9048 3.1825 0.5559 H 0 0 0 0 0 0 6.5413 2.6506 0.1614 H 0 0 0 0 0 0 5.3429 2.8563 -1.1240 H 0 0 0 0 0 0 3.1258 -3.3415 -0.3715 H 0 0 0 0 0 0 4.5235 -3.7213 0.6440 H 0 0 0 0 0 0 3.0309 -3.1227 1.3775 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 9 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 11 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 21 1 0 0 0 13 14 2 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 23 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 22 1 0 0 0 20 21 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC00014547 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 4.60296 > 0.000105037 > 1 $$$$ ZINC03580965 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.0425 -2.3696 1.5105 C 0 0 0 0 0 0 2.7137 -1.6544 1.8353 C 0 0 0 0 0 0 2.0715 -2.2022 3.1205 C 0 0 0 0 0 0 1.7017 -1.6042 0.6676 C 0 0 0 0 0 0 1.0715 -0.4514 0.2641 C 0 0 0 0 0 0 0.2468 -0.4048 -0.8748 N 0 0 0 0 0 0 0.0224 -1.5740 -1.6252 C 0 0 0 0 0 0 -0.6620 -1.6092 -2.6442 O 0 0 0 0 0 0 0.6144 -2.7326 -1.1771 N 0 0 0 0 0 0 1.4347 -2.8518 -0.0707 C 0 0 0 0 0 0 1.8459 -3.9751 0.2138 O 0 0 0 0 0 0 -0.4429 0.7799 -1.4042 C 0 0 0 0 0 0 -1.8229 0.7022 -1.2001 O 0 0 0 0 0 0 -2.2690 0.7084 0.1489 C 0 0 0 0 0 0 -3.7730 0.5404 0.2424 C 0 0 0 0 0 0 -4.4945 1.1587 1.2854 C 0 0 0 0 0 0 -5.8892 0.9834 1.3825 C 0 0 0 0 0 0 -6.5665 0.1843 0.4409 C 0 0 0 0 0 0 -5.8484 -0.4418 -0.5964 C 0 0 0 0 0 0 -4.4541 -0.2665 -0.6932 C 0 0 0 0 0 0 1.2388 0.8766 1.0208 C 0 0 0 0 0 0 2.1679 1.8934 0.3704 C 0 0 0 0 0 0 3.2571 1.4832 -0.4311 C 0 0 0 0 0 0 4.0998 2.4410 -1.0269 C 0 0 0 0 0 0 3.8636 3.8135 -0.8223 C 0 0 0 0 0 0 2.7852 4.2281 -0.0182 C 0 0 0 0 0 0 1.9414 3.2711 0.5779 C 0 0 0 0 0 0 4.7873 -2.1685 2.2812 H 0 0 0 0 0 0 4.4564 -2.0250 0.5623 H 0 0 0 0 0 0 3.9358 -3.4529 1.4568 H 0 0 0 0 0 0 3.0491 -0.6443 2.0502 H 0 0 0 0 0 0 2.7666 -2.1567 3.9595 H 0 0 0 0 0 0 1.1852 -1.6296 3.3955 H 0 0 0 0 0 0 1.7690 -3.2434 2.9996 H 0 0 0 0 0 0 0.4297 -3.5728 -1.7001 H 0 0 0 0 0 0 -0.0539 1.7068 -0.9928 H 0 0 0 0 0 0 -0.2583 0.8411 -2.4795 H 0 0 0 0 0 0 -1.8131 -0.1031 0.7171 H 0 0 0 0 0 0 -1.9817 1.6485 0.6209 H 0 0 0 0 0 0 -3.9814 1.7695 2.0136 H 0 0 0 0 0 0 -6.4399 1.4607 2.1801 H 0 0 0 0 0 0 -7.6359 0.0493 0.5149 H 0 0 0 0 0 0 -6.3647 -1.0579 -1.3183 H 0 0 0 0 0 0 -3.9032 -0.7507 -1.4880 H 0 0 0 0 0 0 0.2589 1.3319 1.1439 H 0 0 0 0 0 0 1.5356 0.7316 2.0568 H 0 0 0 0 0 0 3.4578 0.4346 -0.5987 H 0 0 0 0 0 0 4.9300 2.1217 -1.6405 H 0 0 0 0 0 0 4.5121 4.5476 -1.2787 H 0 0 0 0 0 0 2.6071 5.2816 0.1433 H 0 0 0 0 0 0 1.1200 3.6034 1.1965 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 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03580965 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > -6.08845 > 8.58368e-05 > 1 $$$$ ZINC00598801 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -5.9223 -0.5754 0.2261 C 0 0 0 0 0 0 -4.5834 0.0033 -0.2688 C 0 0 1 0 0 0 -4.2031 1.3203 0.4359 C 0 0 1 0 0 0 -3.0107 1.8227 -0.1486 O 0 0 0 0 0 0 -1.9146 0.9934 -0.0844 C 0 0 0 0 0 0 -0.6297 1.5719 -0.0768 C 0 0 0 0 0 0 0.5263 0.7615 0.0109 C 0 0 0 0 0 0 0.3932 -0.6484 0.1164 C 0 0 0 0 0 0 1.5409 -1.5800 0.2401 C 0 0 0 0 0 0 1.3073 -2.9005 0.3549 C 0 0 0 0 0 0 -0.0483 -3.4777 0.3678 C 0 0 0 0 0 0 -0.2422 -4.6838 0.4960 O 0 0 0 0 0 0 -1.0720 -2.5925 0.2307 O 0 0 0 0 0 0 -0.9006 -1.2285 0.1015 C 0 0 0 0 0 0 -2.0528 -0.4131 -0.0342 C 0 0 0 0 0 0 -3.4475 -1.0334 -0.1113 C 0 0 2 0 0 0 -3.5795 -1.9725 -1.1632 O 0 0 0 0 0 0 2.9468 -1.1538 0.2157 C 0 0 0 0 0 0 3.6343 -1.0761 -1.0127 C 0 0 0 0 0 0 4.9738 -0.6410 -1.0403 C 0 0 0 0 0 0 5.6226 -0.2802 0.1574 C 0 0 0 0 0 0 4.9323 -0.3523 1.3837 C 0 0 0 0 0 0 3.5929 -0.7876 1.4143 C 0 0 0 0 0 0 1.7762 1.3468 0.0715 O 0 0 0 0 0 0 1.9881 2.6469 -0.4873 C 0 0 0 0 0 0 0.7634 3.5356 -0.3695 C 0 0 0 0 0 0 -0.4563 3.0214 -0.1763 C 0 0 0 0 0 0 3.1536 3.2400 0.3131 C 0 0 0 0 0 0 2.3718 2.4632 -1.9621 C 0 0 0 0 0 0 -5.2496 2.4343 0.2900 C 0 0 0 0 0 0 -6.7583 0.0842 -0.0036 H 0 0 0 0 0 0 -6.1321 -1.5326 -0.2528 H 0 0 0 0 0 0 -5.9093 -0.7427 1.3034 H 0 0 0 0 0 0 -4.6875 0.2443 -1.3281 H 0 0 0 0 0 0 -4.0283 1.1392 1.4984 H 0 0 0 0 0 0 2.1314 -3.5936 0.4385 H 0 0 0 0 0 0 -3.5862 -1.5686 0.8298 H 0 0 0 0 0 0 -3.3831 -1.5391 -1.9793 H 0 0 0 0 0 0 3.1337 -1.3426 -1.9322 H 0 0 0 0 0 0 5.5020 -0.5806 -1.9806 H 0 0 0 0 0 0 6.6494 0.0555 0.1353 H 0 0 0 0 0 0 5.4278 -0.0693 2.3009 H 0 0 0 0 0 0 3.0596 -0.8307 2.3528 H 0 0 0 0 0 0 0.9038 4.6040 -0.4454 H 0 0 0 0 0 0 -1.3248 3.6575 -0.0892 H 0 0 0 0 0 0 4.0337 2.5985 0.2530 H 0 0 0 0 0 0 3.4338 4.2267 -0.0561 H 0 0 0 0 0 0 2.8931 3.3373 1.3673 H 0 0 0 0 0 0 1.5621 1.9962 -2.5233 H 0 0 0 0 0 0 2.5989 3.4177 -2.4369 H 0 0 0 0 0 0 3.2495 1.8239 -2.0604 H 0 0 0 0 0 0 -5.4738 2.6319 -0.7584 H 0 0 0 0 0 0 -6.1817 2.1830 0.7953 H 0 0 0 0 0 0 -4.8854 3.3628 0.7303 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 16 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 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 25 26 1 0 0 0 25 28 1 0 0 0 25 29 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 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 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00598801 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_16_3_1_34 > 3_S_4_2_30_35 > 16_R_17_15_2_37 > 21.0729 > 0.000101795 > 1 $$$$ ZINC03833863 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.7085 1.1487 1.7597 C 0 0 0 0 0 0 -2.9877 1.6027 2.1289 C 0 0 0 0 0 0 -4.0950 1.3639 1.2941 C 0 0 0 0 0 0 -3.9293 0.6732 0.0628 C 0 0 0 0 0 0 -2.6302 0.2395 -0.2988 C 0 0 0 0 0 0 -1.5137 0.4557 0.5466 C 0 0 0 0 0 0 -0.1624 -0.0403 0.1777 C 0 0 0 0 0 0 0.0964 -1.3798 0.1102 C 0 0 0 0 0 0 -0.9013 -2.3639 0.5145 C 0 0 0 0 0 0 -0.6804 -3.6875 0.4425 C 0 0 0 0 0 0 0.5980 -4.2308 -0.0521 C 0 0 0 0 0 0 0.7030 -5.4554 -0.1598 O 0 0 0 0 0 0 1.6713 -3.2557 -0.4164 C 0 0 0 0 0 0 1.3893 -1.9287 -0.3160 C 0 0 0 0 0 0 3.1174 -3.7030 -0.8413 C 0 0 0 0 0 0 3.6660 -3.0170 -1.7356 O 0 0 0 0 0 0 0.8092 0.9818 -0.2848 C 0 0 0 0 0 0 1.1888 1.0339 -1.6427 C 0 0 0 0 0 0 2.0726 2.0284 -2.1023 C 0 0 0 0 0 0 2.5815 2.9946 -1.2134 C 0 0 0 0 0 0 2.2174 2.9663 0.1602 C 0 0 0 0 0 0 1.3367 1.9506 0.6030 C 0 0 0 0 0 0 2.7395 3.9912 1.1445 C 0 0 0 0 0 0 2.3914 3.9376 2.3460 O 0 0 0 0 0 0 3.4232 3.9575 -1.6951 O 0 0 0 0 0 0 -5.1030 0.3879 -0.8491 C 0 0 0 0 0 0 -4.9273 -0.2430 -1.9148 O 0 0 0 0 0 0 -5.3261 1.8012 1.6944 O 0 0 0 0 0 0 3.6473 -4.6494 -0.2140 O 0 5 0 0 0 0 3.5151 4.8850 0.7180 O 0 5 0 0 0 0 -6.2412 0.7899 -0.4953 O 0 5 0 0 0 0 -0.8753 1.3272 2.4214 H 0 0 0 0 0 0 -3.1209 2.1315 3.0597 H 0 0 0 0 0 0 -2.4992 -0.2859 -1.2342 H 0 0 0 0 0 0 -1.8609 -2.0465 0.8922 H 0 0 0 0 0 0 -1.4408 -4.3891 0.7450 H 0 0 0 0 0 0 2.1963 -1.2504 -0.5557 H 0 0 0 0 0 0 0.7985 0.3023 -2.3347 H 0 0 0 0 0 0 2.3585 2.0525 -3.1421 H 0 0 0 0 0 0 1.0713 1.9312 1.6480 H 0 0 0 0 0 0 3.6280 4.4829 -0.9024 H 0 0 0 0 0 0 -5.9044 1.5219 0.9628 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 28 42 1 0 0 0 M CHG 3 29 -1 30 -1 31 -1 M END > ZINC03833863 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > 140.744 > 0.000138566 > 1 $$$$