71242768 -OEChem-04232414283D 55 58 0 1 0 0 0 0 0999 V2000 -2.3472 0.5201 2.2808 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1353 -0.0375 2.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4526 -2.1772 1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 -0.1268 -2.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 -1.2783 1.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8979 -1.0751 1.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3529 -2.9574 -1.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2016 1.7172 0.3857 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 -3.2641 -1.4654 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 1.3897 0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5521 0.2353 1.1237 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6449 1.3467 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 1.3809 -0.4295 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1172 1.3626 -0.5277 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0010 0.3644 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1112 0.1747 1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 1.1990 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -1.1075 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 -0.0112 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 -1.2358 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -0.3080 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 0.7803 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 0.0123 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4767 1.7512 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 3.0073 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2472 1.0995 -1.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 -0.3796 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 -2.5622 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7239 -0.0448 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 0.6904 -1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1099 -0.4663 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 2.3410 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 2.2048 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 0.4513 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 2.3693 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1024 2.0576 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 2.1404 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 0.4301 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3209 -0.2546 2.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4319 2.3294 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8653 0.7486 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2521 2.2106 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 2.9544 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6914 3.7887 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8102 3.3467 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 1.6702 -2.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7918 -3.0042 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 -1.4447 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3651 0.9545 -2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 -2.8939 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 -4.1929 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4143 -0.0163 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1813 -1.5574 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8399 -0.1452 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8414 -1.2587 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 39 1 0 0 0 0 2 16 2 0 0 0 0 3 18 1 0 0 0 0 3 47 1 0 0 0 0 4 19 2 0 0 0 0 5 21 1 0 0 0 0 5 48 1 0 0 0 0 6 27 1 0 0 0 0 6 55 1 0 0 0 0 7 28 2 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 28 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 30 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 49 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 71242768 > 0.8 > 1 5 4 2 3 > 37 1 -0.68 11 0.48 13 0.14 14 0.33 15 -0.12 16 0.49 17 0.14 18 -0.06 19 0.49 2 -0.57 20 0.03 21 0.05 22 -0.14 23 0.03 24 0.27 25 0.27 26 -0.15 27 0.08 28 0.62 29 -0.14 3 -0.53 30 -0.15 31 0.14 39 0.4 4 -0.57 46 0.15 47 0.45 48 0.45 49 0.15 5 -0.53 50 0.37 51 0.37 55 0.45 6 -0.53 7 -0.57 8 -0.81 9 -0.8 > 2.6 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 cation 1 9 donor 6 10 11 12 13 15 16 rings 6 10 11 14 18 19 20 rings 6 13 15 17 21 22 23 rings 6 22 23 26 27 29 30 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 420 > 043F141000000001 > 99.34 > 71.184 > 11135926 11 16587740924732222322 11315181 36 18411981382100970740 11578080 2 18129373972321640505 11796584 16 18202566164123460454 12236239 1 18186802439856217813 12616971 3 17749111080459517140 12714826 92 17774727566608558231 12788726 201 18266742381056192464 12969540 114 15719385157542450166 13224815 77 14979684282098292368 13544653 18 15267068042744068136 13583140 156 17346314882590872676 13782708 43 17131542968575230471 13947920 75 18411132515689403277 14294032 229 18200030617934259345 14713325 29 18410864278461327283 15183329 4 17967244300184693646 16752209 62 18341887541294319943 17349148 13 17385437731274600092 19489759 90 17703789184807574893 200 152 18114183060090734012 20511986 3 18260535728385418900 20775438 99 16611080579308295439 20775530 9 17195448945960034999 21033648 144 16661214775260735452 21033650 10 17631740348329354849 21424621 283 17415576319818090321 21756936 100 17603588504367578513 22393880 68 18341331180057633532 23402539 116 17894917334709518340 23559900 14 18059845203609107432 25147074 1 18114452392572621418 335352 9 17167871838042702396 3459 83 17822283544975965234 392239 28 15052014589411166438 4015057 19 17531252820035316764 4169191 19 17024605602093943412 5283173 99 16629686111076881425 633830 44 17458070365377029776 70251023 43 17832427866829109783 > 586.92 12.81 2.53 2.03 14.4 1.28 -0.52 -0.87 3.58 -4.37 0.65 -0.05 0.24 -2.5 > 1298.009 > 309.3 > 2 5 10 $$$$