ZINC20031600 -OEChem-03292401123D 27 28 0 0 0 0 0 0 0999 V2000 1.1739 1.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2245 1.7544 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 3.1434 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 3.8454 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 3.1655 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 5.5813 0.0301 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 1.0416 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6472 1.7275 0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8063 1.0397 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7917 -0.1757 0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0953 1.7635 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3062 1.0607 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4855 1.7858 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4298 3.1691 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2734 3.8038 0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1255 3.1584 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1544 0.8965 0.0555 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 1.2557 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 3.6739 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 3.7161 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 -0.0583 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6604 2.8274 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3200 -0.0192 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3480 3.7378 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1992 3.7137 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ ZINC16697727 -OEChem-03292401123D 39 40 0 0 0 0 0 0 0999 V2000 5.7591 3.9916 -4.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 2.7171 -3.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2728 2.2120 -3.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 1.6447 -4.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 3.0154 -2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0066 4.1328 -1.9861 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 2.0398 -1.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 2.3993 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 2.4373 -0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 3.6517 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 3.1887 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 3.8551 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 3.1424 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 1.7540 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 1.7923 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5975 1.3653 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 0.2095 -0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 1.0588 0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 1.8209 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3986 4.7556 -4.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 3.7758 -5.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7307 4.3514 -4.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3227 1.3040 -3.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6119 1.9962 -4.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9123 2.9760 -3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 2.0045 -4.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2706 1.4290 -5.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 0.7367 -3.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 3.3807 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2236 1.6595 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 4.2371 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7809 4.2473 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 4.9349 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 3.6670 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 2.4442 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 2.4545 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4516 1.1454 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END $$$$ ZINC00056959 -OEChem-03292401123D 32 32 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 -0.6673 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 -2.1374 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -2.7479 0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2764 -2.8722 2.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 -2.1745 3.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -2.8696 4.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 -4.2595 4.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9243 -4.9567 3.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 -4.2739 2.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -4.9606 1.0623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7719 -6.3869 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -5.0090 5.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -2.1920 5.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 -0.7651 5.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.8801 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 1.8639 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 1.8543 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 -0.5460 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 -0.1253 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 -1.0947 3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -6.0365 3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -6.8104 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 -6.7063 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 -6.7320 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 -5.2089 6.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -5.9521 4.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0066 -4.4083 5.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 -0.4119 4.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 -0.4445 5.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 -0.3504 6.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END $$$$ ZINC00056959 -OEChem-03292401123D 32 32 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 -0.6673 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 0.0705 2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 1.2870 2.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 -0.6643 3.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 -2.0618 3.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 -2.7433 4.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 -2.0431 5.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 -0.6630 5.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 0.0356 4.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 1.3926 4.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 2.0380 5.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 -2.7948 6.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 -4.1029 4.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 -4.7593 3.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.8801 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 1.8639 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 1.8543 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 -0.5460 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 -1.7471 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 -2.6078 2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5796 -0.1259 6.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 3.1189 5.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6469 1.7309 6.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1797 1.7566 5.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 -2.9568 6.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7408 -2.2144 7.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 -3.7568 6.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 -4.4865 3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 -4.4533 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -5.8388 3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END $$$$ ZINC12784674 -OEChem-03292401123D 43 44 0 1 0 0 0 0 0999 V2000 -4.3375 3.0917 2.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 2.2328 2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5535 1.9758 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 1.1169 0.0197 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3279 0.2045 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 0.7557 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8666 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2086 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 1.9798 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 1.0015 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 1.7512 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 2.0840 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 1.7645 2.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5581 2.8368 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1856 3.1985 2.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3732 3.9079 2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 4.2582 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 3.9050 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 3.1936 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4398 2.7938 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9079 3.0855 -2.4081 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 2.1041 -1.2481 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 1.8453 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 4.0424 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2912 2.5698 2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1094 3.2749 3.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1721 1.2822 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 2.7548 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 2.9265 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 1.4539 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0432 0.1438 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7664 0.1979 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 1.6681 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 2.8365 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 2.6120 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 2.6024 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 0.3693 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 0.3789 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 2.9277 3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8633 4.1900 3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8649 4.8122 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7700 4.1816 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 23 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END $$$$