480764 -OEChem-04252411113D 45 47 0 1 0 0 0 0 0999 V2000 0.0036 0.0999 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 3.6971 0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 2.6279 0.5723 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 -1.9068 -0.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2623 0.2329 -0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 1.0318 0.4104 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3189 2.4699 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 0.2366 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 1.4284 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 2.6279 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 -0.8836 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 0.8186 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 -2.1593 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 1.4938 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5254 -0.8200 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 0.3644 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 0.3971 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 1.0433 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 -3.0691 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3892 0.2000 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 0.8463 -1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 -3.5531 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 0.4246 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 -4.4600 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -3.1884 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 0.8046 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 3.1699 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 2.7405 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -1.9413 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 -2.7126 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2288 0.4068 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 0.2168 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 1.3600 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 -3.3744 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0236 -0.1290 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 1.0222 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9934 2.4602 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 -1.6762 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -4.7056 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 -3.9807 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 -5.3984 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -2.3642 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6355 -4.0611 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 -2.8855 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4648 0.4345 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 10 2 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 15 1 0 0 0 0 4 38 1 0 0 0 0 5 23 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 480764 > 0.8 > 3 11 17 9 14 10 18 19 21 5 4 16 2 12 1 6 7 8 15 20 13 > 34 1 -0.36 10 0.42 11 -0.14 12 -0.14 13 0.28 14 0.08 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.29 2 -0.57 20 -0.15 21 -0.15 22 -0.28 23 0.08 24 0.14 25 0.14 3 -0.53 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 4 -0.53 45 0.45 5 -0.53 6 0.42 7 0.06 8 0.08 9 0.09 > 3.6 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 3 22 24 25 hydrophobe 6 1 6 7 8 9 10 rings 6 12 17 18 20 21 23 rings 6 8 9 11 14 15 16 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 42 > 000755FC00000003 > 65.6266 > 45.701 > 10316853 100 18263370334029220299 10967382 1 18413111649899609540 1100329 8 18410570687181531602 11370993 70 18410009979031837467 114674 6 18336831900856366827 12156800 1 17767084929771860427 12236239 1 17418094326163012005 12422481 6 17975446764740377507 12553582 1 17402619545582984483 13140716 1 18269551805522079648 13402501 40 18334584555266723907 13540713 4 17983587579102455076 13911987 19 18189919585369513996 14844126 61 16027607575449464875 16728300 4 17318136495668255914 17134984 74 18265593516929623463 17138139 8 17556549344348365767 19591789 44 18339366253794219686 19930381 70 18266178340496913227 20028762 73 18201997681772718334 20511986 3 17703497806348553233 20567600 347 17894630314624509171 20645477 70 18410569578689553069 21033648 29 18336249224124157125 21197605 99 18126010609898479591 21304304 249 18337382756857128978 21421861 104 17686913717114229856 22182313 1 17842295932528451004 23557571 272 17168708514493435701 23558518 356 17684643616719215496 23559900 14 18342737455050023712 283562 15 18123758556659988272 2871803 45 18339925892021751524 3298306 158 18261104124425956103 33824 294 18410573963898258207 3383291 50 18264488374415710018 338550 245 18191589859765442695 350125 39 17547577440918987360 4340502 62 18412262865582946911 463206 1 18411418389166325311 57527295 17 17975955598010591973 70251023 43 17840314311310679607 9777508 108 18122341551763483730 > 485.14 8.89 4.71 1.1 8.61 4.32 0.08 -3.07 -1.39 -2.81 1.75 0.58 0.41 1.11 > 1054.72 > 264.1 > 2 5 10 $$$$