13073350 -OEChem-10171914303D 81 85 0 1 0 0 0 0 0999 V2000 -7.0594 -1.3626 0.1814 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5191 2.9015 -0.5498 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 1.5896 -2.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6901 0.9257 0.1570 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3998 -0.3254 -0.4905 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9713 -0.2221 -0.7573 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7990 0.4702 0.6763 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6399 0.2685 0.5793 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5520 1.4674 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 -0.3344 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0425 1.6195 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 0.1796 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 -0.5137 -0.3307 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5820 -0.8468 -1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 1.7236 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 -1.6510 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 0.7602 0.1705 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1083 1.4353 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 2.0788 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 -0.8777 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6376 -1.2675 0.2646 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3144 0.6755 -1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0365 -1.7650 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5795 -1.7783 0.4358 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7009 -0.4321 1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 0.4545 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 -2.0292 0.1340 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9349 1.2333 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6844 0.4224 2.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -0.7314 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9001 1.7678 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -3.0485 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 -2.7876 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 -1.1205 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 -0.4539 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 2.4319 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 0.7939 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5202 1.9744 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 2.4058 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3987 -0.6915 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 -0.2476 -2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -1.8684 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 2.2118 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 2.4708 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 -2.3642 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 -1.9865 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 2.3765 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 0.8007 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 2.3119 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 3.0182 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 1.8587 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -1.4124 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3178 -1.9613 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 0.6221 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 0.3806 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4383 1.7269 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4911 -1.2435 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3189 -2.8162 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 -1.5933 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6659 -0.8425 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 0.1273 2.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -1.2904 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3254 0.2233 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9502 1.3134 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -2.6637 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5447 2.2397 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8666 1.0307 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0060 1.2642 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1734 -0.2477 2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5007 1.4515 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7613 0.2592 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 -0.5226 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9251 -0.8468 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 -3.2744 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -3.9170 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -2.9506 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4123 -1.3851 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 -2.9984 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7324 -2.2067 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 -3.7477 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 3.5665 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 77 1 0 0 0 0 2 31 1 0 0 0 0 2 81 1 0 0 0 0 3 31 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 20 2 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 21 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 13 40 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 17 31 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 32 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 30 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 30 1 0 0 0 0 27 33 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 M END > 13073350 > 0.8 > 1 3 2 > 14 1 -0.68 10 -0.28 13 0.14 14 0.14 17 0.06 2 -0.65 20 -0.29 21 0.28 3 -0.57 31 0.66 52 0.15 7 0.14 77 0.4 81 0.5 > 3.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 12 28 29 hydrophobe 3 2 3 31 anion 6 13 17 24 26 27 30 rings 6 4 5 6 8 9 11 rings 6 4 5 7 10 14 20 rings 6 6 8 12 16 21 23 rings 6 7 10 13 15 17 18 rings > 33 > 9 > 1 > 0 > 0 > 0 > 1 > 1 > 00C77BC600000001 > 145.9319 > 55.941 > 11488393 25 16154815835206938938 12107183 9 17766284171668140379 12107698 1 18187082811078905692 12166972 35 18261114079986335132 12236239 1 18411702092888047609 12422481 6 17846220999185200799 12616971 3 18412825776412144759 12633257 1 17775568615704860659 12788726 201 17274834531577629961 13224815 77 17846777416419537861 13533116 47 18260552225523321922 13726171 33 17272868733989807768 13782708 43 17530680983277413538 14341114 176 18272652346154102267 14341114 328 18131071528159409079 14790565 3 17703515488296153769 14849402 71 18271239530444193552 14856354 85 18130795615740158879 15131766 46 18191590972041458925 15142383 8 18341890736470205520 15183329 4 17989209252420193289 15238133 3 16917074317424621675 15250474 111 18130215038882843263 15788980 27 18261109664611787349 15799311 1 18338247049715297171 1601671 61 17274829055604784805 17349148 13 18187085057241176392 17492 89 18196935457645739246 17844677 252 18260268521216238733 17857418 61 18343580724591592715 17980427 23 15696560379072722056 1813 80 18114179752702581477 19319366 153 18340761637335265806 19377110 9 18272090508576092378 20028762 73 18340202986686747546 20511986 3 18272076193666294415 21033648 29 17967799544618860149 21267235 1 18202004292533890750 22393880 68 17313372384266509871 22950370 63 18341893013119097697 23522609 53 18056226715385445113 23559900 14 17240493515298918576 23569914 152 16378836862970303007 23569943 247 17242722096277355627 3004659 81 18272655632352703518 3411729 13 16557605617074665152 34797466 226 16805607013943241877 350125 39 18343017770659663052 3633792 109 18187916275970001295 3680242 22 18131078107922530858 392239 28 18341900666941165235 4073 2 18263925612559050138 4098825 35 18187081728420216597 4340502 62 18334011726751326154 439807 62 18410855478062898915 460360 51 18056768632603883957 46194498 28 17531248370517191940 463206 1 18341326777611121210 465052 167 18273216395693114774 5104073 3 17846212284707289219 513202 73 18188491268505123017 6086070 43 17346014728965396089 70251023 43 18041275474723739272 7495541 125 18201717362099238992 > 661.52 15.19 2.63 1.69 7.5 0.48 -0.07 4.81 2.58 -2.68 0.01 0.52 -0.27 -1.76 > 1403.995 > 365.4 > 2 5 10 $$$$