71785 -OEChem-05052411553D 50 53 0 1 0 0 0 0 0999 V2000 -0.0633 -1.7841 0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 0.7914 -0.5408 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 0.3299 0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 0.0527 0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 0.6450 0.9027 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3286 -0.4807 -1.0915 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1982 -0.1159 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0556 0.8752 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7902 -0.3702 -1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 -0.7983 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 -1.5465 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2431 1.0183 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2777 1.7331 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 -0.5647 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 1.5117 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7864 0.3123 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 -0.6132 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 2.4822 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7796 2.4899 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1099 -0.1096 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0037 -1.9768 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3799 -1.4774 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 -2.4042 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1190 1.3712 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 -0.6730 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 -1.0697 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 0.7965 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8137 1.9055 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 0.4435 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -1.2863 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 -1.2422 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 -0.8447 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7840 -1.9494 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -2.3898 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3880 1.1075 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9071 0.2284 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5712 1.9666 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 1.3232 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 1.9221 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 1.9587 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 3.4801 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 1.9449 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7501 2.6073 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8686 2.6121 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5275 1.9600 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 3.4893 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9243 0.6057 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 -2.7254 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4073 -1.8266 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5570 -3.4678 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 38 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 71785 > 0.8 > 1 17 14 5 15 16 10 7 13 12 6 4 11 8 2 9 3 > 22 1 -0.57 12 0.27 13 0.14 14 0.69 15 0.3 16 -0.14 17 0.12 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.73 38 0.37 4 -0.48 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 6 0.27 7 0.3 > 4.8 > 7 1 1 acceptor 1 2 cation 1 3 donor 3 13 18 19 hydrophobe 5 4 13 15 16 17 rings 6 16 17 20 21 22 23 rings 8 2 5 6 7 8 9 10 11 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0001186900000001 > 67.4882 > 35.603 > 10411042 1 18050569848920936427 10498660 4 18336541621065122700 10595046 47 18334296496078430278 10912923 1 18186519895606340800 11315181 36 18334577957658750416 11405975 8 18342458089123561298 11524674 6 16559033818022885295 12107183 9 17684920315665945754 12166972 35 17967816063179092780 12236239 1 17675921001696820467 12390115 104 18129672877056177881 12403259 415 17917708028614542664 12596602 18 17240764025039331248 12670546 56 17458058249216271924 12916748 109 18334859432767284562 13073987 5 18411134732377604106 13167823 11 18334853905334584002 13533116 47 17967524671518482746 13583140 156 18059844056957976910 14573314 32 18343585131412511750 15042514 8 18266178521197471003 15183329 4 18333733486148791830 15196674 1 18411138013516184138 15250474 111 18260817194672631226 15788980 27 17603304825877056768 15961568 22 18117272764969740540 16087824 20 18410006608817243549 17349148 13 17603588534178979435 17844677 252 18342179985606734544 18927931 339 18341334474429775783 19489759 90 18334573542653831843 200 152 16153420662625840927 20645477 70 17274831216506422974 21033648 29 17275091821698744840 21033650 10 18117301184762160404 21065198 48 18186798072116772234 21065201 7 18409724049994699498 21236236 1 18411420601031855801 21267235 1 18337957913271297923 21315764 268 18410846690011067968 21424621 283 12252720580327124791 22061861 79 17060062519114601916 221357 26 18131069354779142649 2297311 6 18343026626998174447 23402539 116 18409722993844389631 23557571 272 18202293497544282077 23559900 14 18340760546450268505 3004659 81 18335703811318101810 32027 91 17907011782042520054 3268164 11 18409158922767022933 335352 9 18411134767333292037 34797466 226 17988372563069241596 350125 39 18411139151883341537 4073 2 18114188566439696666 4214541 1 18411981338713259257 4325135 7 18408606993552080972 497634 4 18409168813992764229 5104073 3 18343579612574806850 542803 24 17894914022888741472 573450 72 18261103054604423458 59755656 215 18342176652886374511 67856867 119 18116437131525894636 7495541 125 18130504223451710024 90127 26 18113910333920252888 > 452.52 14.91 2.37 1.07 10.17 0.29 -0.01 -0.5 -1.01 -3.62 -0.02 0.79 0.37 -0.1 > 974.832 > 251.8 > 2 5 10 $$$$