71748919 -OEChem-04252409183D 43 47 0 1 0 0 0 0 0999 V2000 -5.2286 -0.5371 0.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 2.3341 0.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 -3.3401 -0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6976 1.4997 1.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4761 0.4997 0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -1.6793 -0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9597 0.9210 0.1013 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6040 1.2716 0.0461 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5354 0.2135 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -0.3357 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 -1.0836 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 -2.5168 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 0.6106 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 -1.4972 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 -0.2168 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 -2.1532 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 1.8453 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3065 -1.5013 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9188 0.7624 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1516 -1.6425 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 2.4774 -1.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -0.4841 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 0.7851 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 -0.5665 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 1.9178 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1187 0.5873 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4993 1.8289 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7041 -3.0798 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 -3.1939 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 1.6571 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 1.0747 -2.0368 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.6341 2.6188 -1.2981 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.6032 -1.6965 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 -2.4213 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5986 -2.6302 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 3.1932 -1.2346 H 1 0 0 0 0 0 0 0 0 0 0 0 -2.8658 3.0353 -2.8263 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.8644 1.7338 -2.2313 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.8538 3.0610 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8304 -1.5385 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 2.9034 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0937 2.7366 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7325 -0.4367 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 39 1 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 26 1 0 0 0 0 5 43 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 27 42 1 0 0 0 0 M ISO 5 31 2 32 2 36 2 37 2 38 2 M END > 71748919 > 0.6 > 1 > 31 1 -0.43 10 0.08 11 -0.12 12 0.44 13 -0.15 14 -0.14 15 0.34 16 0.62 18 0.42 19 0.66 2 -0.68 20 -0.15 23 0.31 24 -0.15 25 -0.15 26 0.08 27 -0.15 3 -0.57 30 0.15 35 0.15 39 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.45 5 -0.53 6 -0.47 7 -0.62 8 0.48 9 -0.14 > 1.8 > 12 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 5 6 10 12 14 15 rings 6 1 8 9 11 18 19 rings 6 22 23 24 25 26 27 rings 6 6 9 10 11 13 16 rings 6 7 14 15 20 22 23 rings > 27 > 1 > 0 > 0 > 0 > 5 > 1 > 3 > 0446CD3700000001 > 79.8472 > 61.147 > 10 15 18113903753460727744 10165383 225 18342178847878179601 10411042 1 17764306541594058975 10675989 125 16384766399887003117 11578080 2 17024571310209329767 11595378 159 17095792244417802452 12107183 9 17906452121848723370 12236239 1 17989488506935696218 12390115 104 18200890499580368209 12403259 415 18262239898124885581 13140716 1 17977110381461599859 13402501 40 18410573989531269200 13583140 156 16660630852486174149 13785724 45 17907012881992322434 14790565 3 18413113852737953512 15021287 119 17312819394965052332 15042514 8 18120658191325637219 15183329 4 18342176648865187456 15196674 1 18412263934755763258 15927050 60 18409729578193856498 18608769 82 18341051934174705155 19611394 137 17825400823533475603 20645477 56 18409448080965484975 21033648 144 18410006598496833159 21033648 29 18336812118058231424 21236236 1 18341611559659707391 21267235 1 18338804510805983170 21279426 13 18340771438835439014 21315764 268 18336539525553566556 21421861 104 17969210163088984634 21709351 56 18411694418245629300 21756936 100 17988920063592606725 23227448 37 18411416241123235519 23559900 14 18201157651379794878 25019877 29 18131360738989678783 335352 9 18412546510103730734 350125 39 18410575114733131240 3545911 37 18413109468087852160 4073 2 18187931754963609834 4214541 1 18411418440499860024 4325135 7 18272930544592934343 5104073 3 18407760322169775130 59755656 215 18342182155002874062 633830 44 17915462679883778135 7808743 9 18411697711900054178 9996256 80 18412261765676024494 > 516.34 14.45 2.86 0.9 13.49 0.72 0.22 -6.39 -2 -1.82 0.5 -1.08 -0.59 0.32 > 1176.489 > 266.8 > 2 5 10 $$$$