51409437 -OEChem-04192402203D 45 48 0 1 0 0 0 0 0999 V2000 -2.9362 0.0469 1.8040 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 -0.9782 -1.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 3.2004 0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 1.7334 -1.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0164 -0.5511 -1.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 1.1377 0.7922 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 1.6420 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3510 0.9467 0.2618 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1448 1.2749 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 -0.2818 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 1.9676 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 -0.8800 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 1.7352 1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4605 0.2395 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8612 -1.1142 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 -2.2775 1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1684 1.7210 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7635 0.5733 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -2.5012 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 -3.0833 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2912 -0.5091 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 1.5631 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2729 -1.4269 -1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9721 0.1454 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0842 -0.6370 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 -1.8950 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 -1.7917 -1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7695 1.8993 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 1.9569 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 0.3946 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 2.7809 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4932 1.2044 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 -0.7243 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 -2.7560 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2716 1.4821 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 -3.1242 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 -4.1617 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 1.6201 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2887 -0.6079 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4613 2.1404 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4607 2.0237 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1887 -2.3960 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9920 -0.3401 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4288 -2.7681 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 -2.4740 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 11 2 0 0 0 0 4 17 2 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 14 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 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 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 27 45 1 0 0 0 0 M END > 51409437 > 1 > 1 87 64 24 51 117 6 92 28 90 50 99 103 74 112 30 63 80 73 20 29 102 75 37 119 93 116 68 113 8 62 46 15 25 49 115 38 4 108 111 114 27 5 104 109 60 70 43 76 71 17 82 69 66 33 61 55 101 41 96 106 18 13 40 48 31 65 95 35 39 47 23 54 42 98 21 85 97 118 3 77 9 2 94 81 58 79 107 11 26 34 7 16 91 67 52 100 56 86 36 14 72 32 105 110 53 19 45 12 44 10 78 57 59 88 83 22 89 84 > 38 1 -0.33 10 0.12 11 0.57 12 0.1 13 0.36 14 -0.04 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 0.48 23 -0.01 24 -0.04 25 -0.15 26 -0.15 27 -0.01 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.28 6 -0.48 7 -0.73 8 0.41 9 0.06 > 6.8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 2 14 18 21 23 rings 5 5 24 25 26 27 rings 6 10 12 15 16 19 20 rings 7 1 6 8 9 10 11 12 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 0310721D00000001 > 67.7054 > 45.683 > 105312 117 17385718123634741479 10591671 39 17022905692275718315 10693767 8 18200861946643579143 11513181 2 17980765935259354182 11991303 11 16660649591703489067 12011746 2 18113616776646578989 12555020 224 18408046216672893050 12596602 18 15339122321389074730 12645989 146 17985278365867259694 12838863 1 18339351956444969750 1361 2 18131633370380813054 14681490 219 18412259506818703949 14931854 50 18263090929363877262 15163728 17 16009859529757999133 15183329 4 18040712558934792898 17492 54 17968095287529448155 1813 80 13758355583105400394 19958102 18 18040999514574902358 20028762 73 17917992737929046278 20567600 247 17418084447252707831 20775438 99 17696162057545642815 21279426 13 18335421291709569131 21344244 181 18341895225112450375 21521239 73 18271517676235537647 21637258 2 16559022810031897109 21781051 124 17749113313726623171 22122407 14 13840275753410189748 22182313 1 18191032402764028379 22393880 68 18339630166897681013 23559900 14 18338806736163804968 2838139 119 15719388438950595863 340366 18 17459199619442451404 4015057 19 18342744065120906128 4058900 60 17386559147282707995 4403749 210 17405980139193435624 469060 322 14476696237815043971 484989 97 18189344617987510515 508706 21 18260275118095821578 513532 50 18200295715545731146 5326457 24 17632859728333313358 563151 248 17701564847647510897 59755656 215 18333726897246700319 6669772 16 17058627785299994290 9709674 26 18411709802913539160 > 526.06 13.64 2.99 1.62 3.09 0.35 -0.01 3 9.34 1.15 -0.66 -1.12 0.67 0.57 > 1128.783 > 290.2 > 2 5 10 $$$$