58174756 -OEChem-04262406123D 52 53 0 0 0 0 0 0 0999 V2000 -6.1327 -0.0298 -0.4597 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 -0.0009 0.6401 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.6161 -1.4948 0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8137 0.9685 0.3519 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2591 -0.0192 -1.9087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 -0.1212 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 1.2707 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9206 -1.0465 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2179 0.2637 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 1.1903 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -1.1306 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 1.4910 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 -1.3075 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 0.1891 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0962 1.1522 -1.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1604 2.1441 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6431 -1.4005 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4711 -2.6543 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6353 0.6354 1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -0.3252 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9981 0.5670 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4925 -0.3938 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4267 0.0524 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 -0.5385 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 1.8062 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 1.8851 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 -2.0606 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 -0.6665 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 0.6972 1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 2.1976 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 0.8372 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 -1.6427 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0721 -1.7562 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 2.2945 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 -1.1617 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 2.0956 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 0.6719 -2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0045 0.5937 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 3.0498 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 2.4438 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0372 1.4914 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0313 -2.2061 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1718 -0.4935 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9402 -1.6330 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0055 -3.4583 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4416 -2.7044 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4885 -2.9024 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 1.0375 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 -0.6800 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 0.9141 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 -0.8052 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5724 -1.6964 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 23 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 52 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 M END > 58174756 > 0.8 > 1 4 15 13 23 10 14 16 3 22 24 17 21 9 18 7 2 6 11 25 8 19 12 5 20 > 20 1 1.49 12 0.17 13 0.17 14 -0.14 19 -0.15 2 -0.5 20 -0.15 21 -0.15 22 -0.15 23 -0.01 3 -0.68 4 -0.65 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.5 6 0.17 9 0.14 > 6.2 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 12 15 16 hydrophobe 3 13 17 18 hydrophobe 4 1 3 4 5 anion 6 14 19 20 21 22 23 rings 6 6 7 8 9 10 11 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0377AD2400000001 > 58.5658 > 40.652 > 10299344 5 17989488519947218143 10595046 47 18202848738495533400 10912923 1 17775575216974694896 11135609 187 18339921614609026960 11796584 16 16773793727336053054 12166972 35 18059855077823466545 12236239 1 18272933821521183697 125118 31 10737274745443938583 12516196 113 18260828219700270013 12730499 353 17458064845811506338 13288520 33 17274819134868543681 13533116 47 18201999919892835898 13668630 136 18341333318651121318 14251752 14 17703790289299751305 14251764 18 17632574955338222162 14528608 73 18260830397274601658 15183329 4 17704077286892157244 1577012 14 18202007616205607921 17834072 33 18202846556467478472 17844677 252 18336270046320215380 17857418 61 17846495907151842454 18335252 98 18338520854080942459 18927931 339 16272205302543822805 20157964 124 18408886252810930680 20612939 158 18408045104677049528 20645477 70 18335138666325039050 21150785 3 17489591203298157696 21267235 1 18272373070738730507 220451 1 17775003509656894063 221357 26 18260828172787854852 22956985 138 16412689752568793894 2297311 6 15841558491753997073 23035841 295 17418093222166155499 23081809 10 18131075913262808113 23402539 116 16845283939652567553 23424782 7 18114467872289078723 23522609 53 17488487276185689041 23559900 14 18129934715093985353 23569943 247 18051417266995219434 29717793 49 18272371945277781838 3004659 81 18201720618338732614 34797466 226 16226059868255814430 3633792 109 18337947905701735389 4073 2 18261677081421302906 42630746 31 18333730222142088418 4340502 62 15068616093751198088 5104073 3 15410319088006607667 5283156 175 17989208127449764433 59682541 52 18410289177449223054 59755656 215 17458061542997453714 > 463.42 19.06 1.84 1.28 11.3 0.4 -0.26 0.52 -4.87 -3.68 -0.06 0.56 -0.13 -0.55 > 913.165 > 278.3 > 2 5 10 $$$$