54685843 -OEChem-05062420133D 50 52 0 0 0 0 0 0 0999 V2000 -1.0480 -2.7974 -0.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 1.6619 1.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9874 -1.7464 1.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0608 -0.0525 -0.1815 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 0.9700 0.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 -0.0482 -0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 -0.0662 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9461 0.2415 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6875 -0.8429 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 -1.3040 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 -2.2154 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 -2.4707 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5548 -1.5419 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 2.2964 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 0.7866 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 -0.5728 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 3.2952 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 -0.8639 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 4.6829 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9111 -0.0490 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 -0.9448 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 0.8455 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0206 -0.9459 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 0.8446 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -0.0511 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6910 0.8887 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 0.3885 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0428 1.1649 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7678 -0.6693 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4149 -0.7890 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 -2.9899 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6534 -2.2841 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 -2.7173 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6075 -3.3567 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 2.6577 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 2.2727 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7694 3.3747 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 2.9336 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 5.3652 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 5.0926 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5281 4.6524 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -2.8320 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0545 0.6342 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 -1.6658 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 1.5484 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5735 -1.6456 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 1.5656 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7722 0.7484 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4731 1.9198 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4413 0.6985 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 42 1 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 54685843 > 0.8 > 1 2 11 9 7 4 8 6 10 12 5 3 > 28 1 -0.53 10 -0.14 12 0.14 13 0.08 14 0.3 15 0.62 16 0.03 18 0.62 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 3 -0.57 4 -0.36 42 0.45 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.47 6 -0.55 7 -0.03 8 0.14 > 6.8 > 9 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 20 21 22 23 24 25 rings 6 5 7 10 13 15 16 rings 6 7 8 9 10 11 12 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 19 > 0342709300000001 > 72.9983 > 45.69 > 10411042 1 18123751117972278039 10595046 47 18407759235980644962 10670039 82 18410571777807533192 10730089 173 18411982476763697591 10871710 139 18335702702905303125 11101153 10 18336269058377939404 11315181 36 18260834843061599062 11524674 6 15410615912557982295 12107183 9 17758388583312422162 12166972 35 17968376861232371772 12236239 1 18260261945494850674 12788726 201 18409439281147624059 12954195 1 18201722834098447129 13533116 47 18408879621424221762 13540713 5 18117263762532905459 14294032 229 18268996393474354313 14508225 48 18269825562638030597 15064981 194 17824565151371834086 15183329 4 18408888421838344358 15289351 153 18263088881366753300 15537594 2 12463576158062144324 1577012 14 18334297535708500784 16087824 20 18339640046325054317 16126227 98 18127135178360374537 16992828 155 17678455260278529885 1813 80 13398364515694216344 18681886 176 18271241729419430226 19427546 20 18409728439926302293 19489759 90 18272373079096556302 20511986 3 18187632640244548902 21033648 29 13768210544622150668 21033650 10 18265918890165140116 21236236 1 18342739598618278641 21267235 1 18270116946294385279 21315763 191 10375865277973465728 21792961 116 18259978293745375743 22122407 14 15502381114383478100 22907989 373 18192973969127781717 2297311 6 17988646319425179667 23402539 116 18342735243068071791 23557571 272 17917997165601776120 23559900 14 18200024183191515584 25147074 1 18115014195780233410 255183 451 17840014480171513775 266924 1 18188480281440937643 283562 15 18411981335093622867 3004659 81 18337105765472639206 335352 9 18343014511591862495 34797466 226 17560808783964834728 350125 39 18411417289612584017 474 4 17749112197050917282 5283173 99 18342174458369082912 59755656 215 18131918161214759606 6327066 14 18046343037912467365 6608658 132 18259989240656950476 7237137 82 18412260619078024989 7808743 9 18266739086884607729 > 501.63 16.08 3.47 1.03 25.9 4.06 0.04 0.2 -5.59 -6.95 -0.21 0.32 -0.04 -1.72 > 1069.097 > 277.4 > 2 5 10 $$$$