54726496 -OEChem-04232414153D 57 60 0 1 0 0 0 0 0999 V2000 0.7143 -1.7546 -0.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 0.5647 -1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1996 -0.3372 2.7468 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 2.5480 1.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7669 2.5342 -0.1644 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 2.6754 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6401 -1.7848 0.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 2.1942 -1.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9321 0.7800 -0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1381 -2.0801 -1.3495 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2023 1.9477 1.2297 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.8073 0.6370 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2333 -0.5124 1.3892 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2423 -1.4422 0.6427 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2380 0.6088 -0.0018 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2649 -1.7344 0.0612 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7032 -1.0058 1.5640 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1722 0.8506 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1884 1.4638 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 1.1647 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -0.5692 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6303 -1.0921 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 1.4271 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 0.4000 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -2.5063 1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 0.6493 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7748 -1.3141 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7991 -3.3562 -1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6994 -1.0226 -2.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 1.0550 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0680 1.0478 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 -0.8872 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 0.2952 -1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 -0.6740 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -0.3901 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1648 -2.3932 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -2.6380 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -2.7502 2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 -2.7958 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5504 -3.1423 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 -2.2064 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 1.4682 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 -0.6462 3.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 -2.2379 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 -4.1596 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 -3.3465 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6409 -3.6358 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 -1.1728 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 0.0395 -2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 -1.1829 -3.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8891 2.8914 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 3.0799 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5266 -1.4790 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0844 0.6117 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 2.1343 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0677 2.4615 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8088 2.2915 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 52 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 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 14 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 36 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 30 1 0 0 0 0 27 32 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 54726496 > 0.8 > 1 2 > 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings > 33 > 6 > 0 > 0 > 0 > 0 > 1 > 168 > 03430F6000000001 > 139.3411 > 91.448 > 10369192 42 15792311396153080126 10759866 29 18260268520910069138 10906281 52 18196661701278926841 11578080 2 17345743234906886056 11796584 16 17703798011661577414 12011746 2 18272082774031043061 12035759 4 18335709312748948752 12236239 1 18333734615582369602 12553582 1 18341601672486788395 12616971 3 17822002108448128018 12730499 353 16733277776377912296 12788726 201 18271250400141327968 13009979 54 17975964377002768938 13140716 1 18341034298780076993 13224815 77 18187351168887754394 13583140 156 17458920244757723273 13726171 33 17986415462009667080 13782708 43 16415197922958917343 14790565 3 18335427854593566865 14840074 17 17968103010123123013 15131766 46 17023474164829089277 15183329 4 18410018714742175012 1601671 61 18412264999754379736 16752209 62 18341885299300032610 17349148 13 17704068486973646593 18603816 31 16701728346675314374 18681886 176 18411417319872131176 19319366 153 18187080616008083890 20511986 3 18335696165696008052 20691752 17 17677315225759824112 21033648 144 16878506860137917390 21033648 29 16486961844006655993 21703447 108 17268889674639309059 21781051 124 18272654597682758319 22393880 68 18334294284101889548 23559900 14 17988922297429405000 25147074 1 18261381273964405138 3004659 81 18408046200115269228 4058900 60 18118408346122212457 44062 13 18060422455703378271 469060 322 14057293068282273691 474 4 16950855803166266372 497634 4 17749390420838014335 508706 21 17917712413707853511 633830 44 17968381251100254950 6823239 73 17846492669131396242 70251023 43 17695908122210547783 > 616.34 11.44 2.86 1.81 0.36 0.33 0.01 -0.86 -2.66 1.35 -0.37 -1.29 0.49 -2.34 > 1369.392 > 320.5 > 2 5 10 $$$$