4483588 -OEChem-05251318583D 46 48 0 0 0 0 0 0 0999 V2000 6.0630 -1.8437 -0.9636 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1819 -1.8118 1.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 1.9682 -0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 4.1417 -0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 3.8188 -0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 0.8552 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1466 -0.1603 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 0.6323 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 0.2404 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 0.0327 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4801 -1.6952 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 2.2366 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7632 -0.4857 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7008 -0.6051 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7262 -2.5147 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9286 -1.2524 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8662 -1.3716 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0235 2.7376 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 -0.1161 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3382 0.0039 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 -0.9459 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6624 -0.7094 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 -0.5892 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9862 -1.6562 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 3.1128 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 -1.5649 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -2.4581 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -1.0486 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3469 -0.1478 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2353 -0.3610 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7160 -3.2200 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7611 -3.1339 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3984 -1.4962 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2870 -1.7090 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 0.0615 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 0.2758 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 -0.9700 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0479 -0.7647 2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0492 -0.9702 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8773 -2.2917 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0035 -1.0575 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 4.7443 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1661 4.4660 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -3.4272 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1079 -1.8018 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6015 -2.6157 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 26 2 0 0 0 0 3 8 2 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 25 3 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 9 19 2 0 0 0 0 9 20 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 24 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 37 1 0 0 0 0 23 38 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 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 4483588 > 0.8 > 2 4 6 1 7 3 5 > 34 1 -0.43 10 -0.15 11 -0.14 12 0.07 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 -0.15 18 0.41 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 25 0.48 26 0.63 27 0.28 28 0.15 29 0.15 3 -0.62 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.9 42 0.4 43 0.4 5 -0.56 8 0.31 > 5 > 9 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 6 3 6 8 10 12 18 rings 6 7 11 13 14 16 17 rings 6 9 19 20 21 22 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00446A0400000002 > 92.8263 > 45.671 > 10 15 13614518579971940603 10050765 1 18410011048500767501 10411042 1 18410857659167650941 10622 236 17605819331819372770 12107183 9 18341624677244171481 12166972 35 17894632564849443966 12236239 1 17315084259979613128 12293681 160 11963385241542600239 12363563 72 18408606980746299993 12553582 1 18408039615450545059 12592606 108 18411697734493690095 12760667 363 18334580135750547123 13009979 54 18202289108525893705 13533116 47 18198060477336838137 13540713 4 18337933654320707149 13540713 5 18267606695959019665 1361 4 17833831947895565211 13631057 29 18261956246016513114 13668630 136 18260830423340590491 13685833 64 18410855486320413539 13690498 29 18186515497665234199 13757389 114 17976829679316083660 13782708 43 17987511521227451094 14068700 675 18408605846548074580 14117953 113 18342454838377189703 14123256 34 18409168822498406403 14556957 393 17168725036968697990 14931854 50 17603583002319618739 15183329 4 15574709184124423291 15188451 53 17847061104037992771 15324884 4 17770749409333983584 17492 89 18051976115491826871 17686467 74 18410004426509477536 17980427 23 13254786967546063529 1813 80 18343031007733162205 18222031 100 18412547647679200755 18335252 98 18202563965754520734 18927931 339 18340487755374918254 20028762 73 18272933855697208895 20554085 129 11530762665136468060 20645477 70 18263920115549244605 20775438 99 17976247264306866178 21033650 10 16153694402678227589 21267235 1 18411703183667465439 21279426 13 18115009884709351253 21344244 246 18261682579749796100 2303208 19 17702944722193298310 23522609 53 18052012252587214720 23559900 14 17386288826109243855 255183 451 18410576214255607820 3004659 81 17822007627185794963 3421961 26 18339359789926630489 34797466 226 16371566050526045893 3504750 166 17175442886339236066 465052 167 18340491170280425183 5104073 3 18273213097137471009 543368 44 11169907295740064675 6058803 2 17463975658252889298 636775 8 18411708656310804606 6700243 42 17699038135794380364 70251023 43 18408322194017722465 77188 2 18410574028534699725 7970288 3 18410292523313798395 8863177 126 17825114955174778323 9663363 56 18409720773077246083 > 528.97 17.65 3.76 1.18 4.59 4.49 -0.12 -23.27 0.98 -1.51 0.43 -0.52 -0.52 0.4 > 1156.779 > 285.8 > 2 5 10 $$$$