70583377 -OEChem-04242422313D 56 57 0 0 0 0 0 0 0999 V2000 4.5670 2.3063 -0.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1424 -2.3737 1.2585 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3731 0.2213 0.8116 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8945 -1.3852 0.1042 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 -4.6196 -0.1645 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7955 -2.0955 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4098 -0.7239 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 -0.0145 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4316 -2.7267 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9439 -3.0417 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 0.8748 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8766 -0.1966 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 1.7796 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 1.6789 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 0.7772 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 1.4843 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 1.3807 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 1.9747 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 2.8352 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 0.4252 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 2.8797 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 2.7380 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 0.3279 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7969 2.9772 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9803 -2.4279 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9045 -1.4136 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0751 -3.6420 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 -1.9694 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4843 -0.8411 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 -0.0756 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9056 -0.5884 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2822 0.9470 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 -3.6854 -2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3151 -2.0708 -2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5022 -2.9025 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5935 -4.0471 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3470 -2.7108 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9887 -3.1236 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 -0.4802 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 -0.4417 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9063 0.1521 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 -0.0625 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6814 2.0622 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 3.8315 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3332 -0.5011 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 3.6688 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 3.6500 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -0.6654 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 3.8298 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8937 -1.3104 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8894 -2.3332 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7267 -0.5731 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0684 -4.0920 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8909 -3.3343 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 -4.9542 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 -5.4349 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 25 2 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 55 1 0 0 0 0 5 56 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 18 24 2 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 70583377 > 1.2 > 1 58 55 9 23 56 19 24 49 34 46 28 48 60 18 36 33 57 59 41 26 29 38 40 12 54 45 37 11 52 27 6 50 8 44 14 61 20 63 25 35 13 51 62 42 22 5 53 4 47 10 7 21 3 31 2 30 15 16 32 39 17 43 > 32 1 -0.57 11 -0.14 12 0.44 15 -0.15 16 0.09 17 0.54 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.57 26 0.3 27 0.33 3 -0.73 39 0.37 4 -0.66 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.99 55 0.36 56 0.36 8 0.3 > 10 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 cation 1 5 donor 3 6 9 10 hydrophobe 6 11 13 15 18 21 24 rings 6 14 16 19 20 22 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0435045100000001 > 69.5292 > 40.595 > 10462674 125 15044370990660023366 10622 236 17409077446168492319 10838868 158 17827372277646753018 10864689 126 17907020578114319774 10940486 97 18187933811330343965 11393246 34 18342455920096485615 11477941 20 16515687715201874084 11524674 6 17632576042012525487 11796584 16 18336820880482170232 11963148 33 18263355911824959306 12422481 6 17561365080476137526 1361 4 18340205288788328246 13690498 29 18113904814428614556 13782708 43 18202563990305239716 14211702 104 18342178860493971454 14444916 359 18194129512788222065 14461889 52 18340757235547338176 15001296 14 18334568092456845882 15250474 111 18114728387397831530 15347590 135 11815311841824990293 15352257 5 18342178843525306598 15569901 51 17543628630871265818 15728490 83 18120661498688072787 15799311 1 18337972141933031502 17627616 140 17969778571191848507 18608769 82 18412543215863833938 18927931 339 18114187423798787737 19958102 18 18186794773086276735 21682296 61 18272092651954735500 23379529 103 18338801216175287248 23559900 14 18409441466848523704 25122255 55 18341337716892375798 2748736 6 9150883941603165746 2916195 48 8862645907556757988 312425 54 18131634465370152808 338550 245 18335424582213615846 397830 11 18200014275150753408 437795 70 18335709338550979410 437795 96 18271812276395597542 44062 13 18409167696994941560 5104073 3 18343862242703262352 57307002 103 18272932761076251072 59755656 215 18264488378239905252 6437827 68 18411981360214774774 7970288 3 18411134770662966330 8863177 126 18341894074419137962 > 528.97 17.43 5.12 1.01 19.93 4.2 0.14 13.49 1.68 -3.26 0.88 0.5 0.44 1.48 > 1099.719 > 301.6 > 2 5 10 $$$$