71173487 -OEChem-04252404063D 55 59 0 1 0 0 0 0 0999 V2000 -3.8615 -0.7440 2.9826 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.4895 -1.9627 0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0827 1.1829 0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6062 3.5500 -0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 -0.9008 0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3873 -1.5400 -0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 1.7206 -0.1469 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 -1.1297 0.4115 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 0.3885 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 2.3426 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 1.2077 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3363 0.0615 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4614 0.2082 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 1.4997 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 -0.6357 0.8719 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1280 -0.3765 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 1.1454 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 2.3667 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9898 2.1246 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0219 -0.0784 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 -1.9824 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1336 2.3712 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2305 -1.1973 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9657 -0.1431 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4156 -0.2061 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5132 -2.8285 -1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 -2.6020 -1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 -0.5457 -1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8331 3.0442 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 -2.3986 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0363 -1.4233 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 -2.5190 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 3.1711 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0545 2.6990 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9907 -1.4003 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1423 2.7404 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 2.7728 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 2.1339 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 3.1030 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3594 -3.0361 -2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4968 -2.3659 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 -3.7887 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 -3.0542 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 -1.8889 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 -3.3880 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 -0.7904 -2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 0.0323 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3915 -0.0074 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0461 0.6245 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1058 3.3544 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 3.9396 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 2.3934 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 -3.2733 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7427 -3.4744 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7595 -0.6830 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 18 2 0 0 0 0 5 24 2 0 0 0 0 6 31 1 0 0 0 0 6 55 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 8 12 2 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 24 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 30 1 0 0 0 0 25 31 2 0 0 0 0 25 49 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 54 1 0 0 0 0 M END > 71173487 > 0.8 > 1 > 32 1 -0.19 10 0.44 11 -0.14 12 0.34 13 -0.14 14 -0.12 15 0.67 16 -0.15 17 -0.14 18 0.62 19 0.42 2 -0.56 21 0.28 22 0.14 23 0.31 24 0.66 25 -0.15 3 -0.43 30 -0.15 31 0.08 32 -0.15 35 0.15 4 -0.57 49 0.15 5 -0.57 53 0.15 54 0.15 55 0.45 6 -0.53 7 -0.47 8 -0.62 9 0.08 > 3.8 > 13 1 1 hydrophobe 1 2 acceptor 1 29 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 acceptor 4 21 26 27 28 hydrophobe 5 7 9 10 11 12 rings 6 20 23 25 30 31 32 rings 6 3 13 14 15 19 24 rings 6 7 9 13 14 16 18 rings 6 8 11 12 17 20 23 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 043E056F00000001 > 175.0633 > 66.22 > 10369192 42 16768979099505250552 10483366 6 18198038358656054599 10595046 47 18340486780464873044 10622 236 17914034641829097295 11524674 6 16988837242072447567 11578080 2 17917130802169263713 12107183 9 18196379117219647689 12236239 1 18201441410471550203 12422481 6 18059306361164576687 12616971 3 18341902904481625418 12633257 1 17632306674232084897 12788726 201 18190733146722945481 13167823 11 18411418414624587182 13224815 77 18261388983399072232 13690498 29 18263940838935117260 13911987 19 17682971250991569572 14117953 113 18271806770626266919 14279260 333 17896036547279078490 14347332 77 18336261267264371228 14840074 17 18341624762177880135 14950920 106 17418094338361696744 15001296 14 18338229470567271830 15196674 1 18408044013291619912 15250474 111 18341887532773087486 15361156 5 18187375311220918948 15537594 2 18267319774836111924 15788980 27 18410577292429301914 16110190 28 18342461443392798819 17349148 13 17822288015815354616 17492 89 18194681707932628435 17844677 252 18411144619165725800 17857418 61 18411698777436967690 1813 80 17385443228268406076 18393751 57 17120546915684019944 18681886 176 18341889680857686946 18927931 339 18336554828020615967 20028762 73 18343016697388123806 20511986 3 18272358819451614736 20721686 56 18333734654041935856 21033648 29 16732973232683312414 21267235 1 18335428945309278434 21796203 349 18049761578180808688 22393880 68 17822281341293719452 23522609 53 18121252864065931300 23559900 14 18336259064131102656 24771293 8 18339916109400093288 249057 3 18337390413955999797 3004659 81 18040715861838698000 335352 9 18335983061275036525 338550 245 18409170995946823006 350125 39 18408888408789886052 4015057 19 18261110832737553001 4073 2 17894641365648760152 463206 1 18338237171248318330 508706 21 17095232618668627709 5104073 3 18336272279555685944 559249 180 18337952290536205929 6431902 208 18333734615477413978 67856867 119 18411979183162091520 70251023 43 17977377571704150907 9709674 26 18259992595300312184 > 631.17 14.68 3.54 1.44 12.6 1.02 0.84 -6.23 0.87 1.35 -0.85 -2.61 -0.81 -1.29 > 1404.702 > 346.7 > 2 5 10 $$$$