157010022 -OEChem-03252316253D 49 52 0 1 0 0 0 0 0999 V2000 -0.9770 -1.9515 -0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 -1.1423 1.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 -0.9958 0.9529 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 -4.2957 0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 -2.0460 -3.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5766 1.5454 -0.0989 O 0 3 0 0 0 0 0 0 0 0 0 0 4.4846 -2.2273 0.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2475 1.7053 -1.1574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1511 3.0679 -1.8816 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4519 3.4616 0.5433 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 -2.1565 0.2319 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0919 -2.9153 1.0408 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3795 -1.7284 -1.0307 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7804 -2.2993 0.5832 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7798 -2.5238 -2.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 -0.4992 0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 0.8994 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8407 -1.0846 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0052 -0.3796 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8342 0.9130 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 1.5742 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2730 -0.9683 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 1.6128 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3444 2.0112 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4078 1.7715 1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3603 -0.2656 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1851 1.0231 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 2.6454 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6498 2.4056 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2391 2.8426 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 -2.7456 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 -2.8194 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -0.6601 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 -3.0342 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8473 -2.4083 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 -3.5863 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 -0.5069 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 -4.6395 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 -2.0940 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 -2.5688 -4.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7791 2.6169 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 1.8538 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.4447 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3472 -0.7224 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1466 2.5541 2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4242 -2.4561 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0419 1.1481 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5584 2.8452 -2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7506 3.5096 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 37 1 0 0 0 0 4 12 1 0 0 0 0 4 38 1 0 0 0 0 5 15 1 0 0 0 0 5 40 1 0 0 0 0 6 17 2 0 0 0 0 6 20 1 0 0 0 0 7 22 1 0 0 0 0 7 46 1 0 0 0 0 8 27 1 0 0 0 0 8 47 1 0 0 0 0 9 28 1 0 0 0 0 9 48 1 0 0 0 0 10 30 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 41 1 0 0 0 0 24 28 1 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0 M CHG 1 6 1 M END > 157010022 > 0.8 > 1 55 39 38 48 40 28 62 32 34 74 26 73 25 43 63 53 56 41 49 66 58 57 29 52 18 6 13 65 50 47 72 64 33 70 46 23 61 59 54 30 42 15 11 68 8 67 45 3 16 71 9 7 37 20 60 51 69 12 4 31 21 17 36 10 19 27 2 5 24 22 14 44 35 > 43 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.09 17 0.85 18 -0.18 19 0.03 2 -0.36 20 0.92 21 0.09 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.68 30 0.08 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 47 0.45 48 0.45 49 0.45 5 -0.68 6 -0.87 7 -0.53 8 -0.53 9 -0.53 > 5 > 16 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 donor 1 8 donor 1 9 donor 5 1 11 12 13 14 rings 6 19 20 22 23 26 27 rings 6 21 24 25 28 29 30 rings 6 6 16 17 18 19 20 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > -1 > 095BC86600000001 > 93.8335 > 81.283 > 104564 63 18411698828770684627 10930396 42 16542943805328147408 1100329 8 18264486175043015066 11045515 52 17974292319773587251 11115154 58 17841128251185106223 11578080 2 17343260426108636228 12107183 9 18045780088238017114 12160290 23 18268970086313655065 12422481 6 18054823661428363291 12553582 1 18126844030874154530 12597179 24 17986685782992505885 12633046 712 15985114020211737750 12714826 92 18059299863237455074 12788726 201 18342452673017014827 13540713 5 18260827099462489570 13583140 156 17315650503745384584 13631057 29 18266745869001438528 13681431 1 17475218576246528933 13782708 43 13468960798898351021 140371 6 17826241971482401848 14114206 34 18192412268461191183 144659 39 18341902852847170124 14790565 3 18192716648287761057 15131766 46 16445062900847711420 15276724 80 18339650043621224377 15439362 3 17838346177086133428 15463212 79 18334849476890888617 16752209 62 18339907273359869139 17138139 8 17840545346618507197 17357779 13 18195238051914637972 18603816 31 15123520172724661388 20721686 124 17319566883255560169 21049683 271 17249782412547156687 21236236 1 18409454708754397360 21344244 181 17416692336856783671 22393880 68 18411710881234998380 22620623 9 17989201577149929918 22907989 373 18409722993232310524 23227448 37 18334019363181994916 23559900 14 18268146651121281568 249057 3 18193276296181075034 25147074 1 18187083949893774104 266924 87 17977385259179139816 283562 15 18118687857992803520 3027735 51 18342174474910836718 340366 18 18117850902211531894 3411729 13 17694789524133399425 350125 39 18408892832152689657 38695281 34 17977660909879328289 4058900 60 17907590133643260689 460360 51 18188215295270950174 469060 322 15864072100318189119 5171179 24 17772744111735417600 53917941 68 18261943090289299952 563151 74 13698098094830619204 563151 97 18187368779308611748 59025328 239 16767005497301942127 6438718 38 18272933817057469599 6669772 16 18051979116914246798 70251023 43 17914043467722405318 7164475 11 18409164441874006930 7237137 82 18412266168128272836 > 558.69 9.73 4.61 1.8 15.34 0.69 1.23 -3.02 1.94 -6.7 0.18 -1.76 0.64 -1.64 > 1232.207 > 298.5 > 2 5 10 $$$$