8030390 -OEChem-04252400043D 43 45 0 0 0 0 0 0 0999 V2000 -3.5876 1.5595 -0.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -0.3797 1.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5431 2.5375 -0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8954 0.8063 1.2368 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8478 -0.7492 -0.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9986 -0.9725 -1.2063 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4226 -0.8631 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 0.3985 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8354 -0.9676 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 0.5860 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5460 0.1584 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -0.5221 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6104 -1.9673 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 -1.7985 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3953 -2.3581 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9191 1.5069 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 1.9614 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0070 0.1966 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 -0.9947 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 -0.1947 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1749 -0.2816 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 0.8556 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 1.3240 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7113 0.6455 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2555 -0.4873 -1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9905 -2.9839 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 -2.6778 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 -2.9540 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4693 -2.8634 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3870 -2.3798 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 1.9826 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 2.3823 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6179 2.6174 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5466 -0.7128 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5223 1.0086 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1191 0.3582 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2434 -1.0196 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -2.0128 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 -1.5898 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8878 1.4337 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1409 2.2162 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7305 0.9925 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9114 -1.0524 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 39 1 0 0 0 0 6 21 1 0 0 0 0 6 25 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 17 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 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 8030390 > 0.8 > 1 49 50 48 3 35 7 5 54 47 31 11 33 4 28 8 12 44 30 40 18 10 22 15 13 37 29 56 23 57 20 51 2 6 24 39 53 25 46 45 26 27 55 38 42 36 21 43 52 9 14 19 41 34 17 32 16 > 32 1 -0.23 10 -0.14 11 -0.12 12 0.08 13 -0.15 14 -0.15 15 0.14 16 0.71 17 0.14 18 0.14 19 0.34 2 -0.36 20 0.57 21 0.43 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.15 27 0.15 3 -0.57 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.55 6 -0.62 7 0.03 8 0.08 9 -0.17 > 5 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 1 7 8 9 11 16 rings 6 6 21 22 23 24 25 rings 6 7 8 10 12 13 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 007A88B600000001 > 89.5383 > 40.634 > 10 15 11241974785086801838 10076449 9 18335422405319291939 10299344 5 11600006562006559600 10411042 1 17829895687699259563 106641 1 14056726742921978009 10670039 82 18261671493573943901 10730089 173 18335420166554374289 10835480 77 18271806869822549192 11315181 36 17988929989087792417 11524674 6 15195569030635682831 11719270 70 18131067105340555334 12236239 1 17676199169680822786 12954195 1 17917434164283210889 13533116 47 17458333110423544906 13631057 29 16443634631270146403 13668630 136 16200432485289109078 13690498 29 18270109241070257359 14251752 14 18410007715441758050 14251764 18 8430311342476191370 14556957 393 16845025584126564528 14849402 71 10447342338800245802 15021287 119 13901908942462297179 15183329 4 18413108334063713306 15575132 122 17458620060797956917 15716309 27 11887952155397353202 1577012 14 17967246481690385370 16994733 274 17022895710392323517 18335252 98 18040723575885227571 18681886 176 18339919419970351064 19427546 20 18260544542159470167 20281389 69 17240195526320563612 21267235 1 18339642343641642003 21792934 111 9511460018373601083 22061861 79 17561084709326671942 22122407 14 15357991048669872292 221357 26 18060138739455229000 22224240 67 12468356855946714857 23081809 10 17821720629060379818 23198884 109 18333450941107981019 23559900 14 18272081746821969608 2767999 5 17094958849258709044 2838139 119 16443062811417499844 3004659 81 18408601487599504456 312425 54 9871478620708337236 335352 9 18411409619665611133 34797466 226 18202290238397190804 351380 3 13973966493629367422 4073 2 17894354384260868706 504843 32 15574724633148025786 543368 44 17822007601895642823 59755656 215 18413389822199768702 59755656 520 17095239246114778730 6201320 82 17096923560827254101 > 481.05 21.59 2.03 1.06 26.56 0.21 -0.03 3.18 -9.73 -3 -0.04 0.55 -0.06 0.93 > 1041.601 > 262.6 > 2 5 10 $$$$