59392540 -OEChem-05132411393D 72 74 0 1 0 0 0 0 0999 V2000 -3.7618 -0.8507 1.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1195 -0.5628 -1.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2458 1.4465 1.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5096 3.5237 -0.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0179 0.0184 2.7035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -5.5653 -0.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -4.3427 1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 3.5760 0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 0.2882 0.6334 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6627 1.8513 -0.7228 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 0.2700 0.0378 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6917 0.9894 -1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5934 1.0069 -2.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -1.1454 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 1.1161 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 -1.1908 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2224 0.0474 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1001 0.1069 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 -2.2154 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3639 0.1705 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 2.2799 -1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3694 0.8427 0.2679 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0043 -2.2676 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 0.4869 2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1295 1.3356 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7610 2.3862 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5287 -0.1488 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 -3.6365 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -3.5902 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 -4.2357 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 1.3115 2.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8404 0.5365 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1464 3.1357 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2349 -0.8604 2.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4744 0.9988 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1688 4.5671 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6316 3.9899 -1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 -5.6700 -1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 0.8687 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 0.6011 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 2.0330 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6562 0.0996 -2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 1.8347 -2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -2.0939 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2274 1.3744 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 3.1088 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0279 -2.1699 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2842 -0.8893 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 -0.7077 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 -4.1399 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 1.5804 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 0.7141 2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 2.2135 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 1.6285 3.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6224 -0.2128 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7388 1.1201 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1800 1.2040 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -0.9048 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 0.0258 3.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 -1.7494 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2670 1.1488 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4216 -0.0669 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7183 1.5772 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8579 5.4007 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 4.9165 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2697 4.2241 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3876 3.5128 -2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 4.9688 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 4.1242 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 -6.7319 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6651 -5.2268 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 -5.2061 -2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 34 1 0 0 0 0 2 18 2 0 0 0 0 3 25 1 0 0 0 0 3 35 1 0 0 0 0 4 26 1 0 0 0 0 4 36 1 0 0 0 0 5 24 2 0 0 0 0 6 30 1 0 0 0 0 6 38 1 0 0 0 0 7 28 2 0 0 0 0 8 33 2 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 24 1 0 0 0 0 10 22 1 0 0 0 0 10 33 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 17 20 2 0 0 0 0 18 22 1 0 0 0 0 19 28 1 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 22 27 1 0 0 0 0 22 45 1 0 0 0 0 23 29 1 0 0 0 0 23 47 1 0 0 0 0 24 31 1 0 0 0 0 25 26 2 0 0 0 0 27 32 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 37 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > 59392540 > 1.2 > 1 13 19 10 33 24 31 32 18 9 23 20 16 29 12 34 3 22 15 14 6 26 2 21 4 25 17 11 7 27 5 8 30 28 > 40 1 -0.36 10 -0.73 11 0.44 13 0.14 14 -0.14 15 -0.14 16 -0.03 17 0.03 18 0.57 19 -0.14 2 -0.57 20 0.08 21 -0.15 22 0.36 23 -0.15 24 0.57 25 0.08 26 0.08 28 0.54 29 -0.15 3 -0.36 30 0.09 31 0.06 33 0.57 34 0.28 35 0.28 36 0.28 37 0.06 38 0.28 4 -0.36 44 0.15 46 0.15 47 0.15 5 -0.57 50 0.15 51 0.37 6 -0.36 7 -0.57 8 -0.57 9 -0.42 > 11.6 > 13 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 15 17 20 21 25 26 rings 7 11 12 13 14 15 16 17 rings 7 14 16 19 23 28 29 30 rings > 38 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 038A421C00000001 > 178.1362 > 66.01 > 10165383 225 18342175549000274913 11115154 58 17401756923119955023 12107183 9 18335128775326346024 12160290 23 17902762452604705355 12422481 6 17825094918539944706 12788726 201 17975962482094255783 131258 43 16544413886353347988 13583140 156 16951384603623889460 13757389 114 18122079850895143647 140371 6 16974209090827522367 14400156 96 18052820252828228137 14790565 3 18409452496361164317 14856354 85 16950288416458783536 151778 21 18338228254706060969 15200665 1 18339637974689750323 15230672 131 18338795621068225606 15775530 1 17247787456320510925 19319366 153 18201996582170496917 20600515 1 17327411172131901055 21033648 29 18272639130598339969 21120745 212 17617105045420108685 23559900 14 17832425294312179949 249057 3 18409167719319227588 5265222 85 18338250331719203926 613672 6 7925628942675664393 6669772 16 18201158741842773694 6700243 42 17335097879860387038 9981440 41 18338238168107953713 > 725.11 11.21 6.69 2.04 4.78 7.7 -0.89 -13.32 -2.02 -1.04 3.13 0.51 0 -0.86 > 1530.608 > 402.8 > 2 5 10 $$$$