57116127 -OEChem-03282406253D 29 30 0 1 0 0 0 0 0999 V2000 1.4451 -0.1001 -1.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 -0.5595 1.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 2.6524 0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 -2.0434 -1.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 2.1976 -0.8877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 0.3150 -0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 -0.9823 0.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 0.4004 -0.2512 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2864 -1.5342 0.4285 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 0.4021 1.1681 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1771 1.5001 0.7084 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5745 -0.1918 -0.1576 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5557 0.9185 -0.5575 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0499 -1.6320 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9229 1.0266 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8559 -1.5418 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 -0.8278 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 0.7546 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 1.7889 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 0.4370 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 1.6747 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 -2.3029 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 -1.7344 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -0.1161 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 3.3268 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7357 -2.9649 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 -2.5854 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2607 -2.4979 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2013 -1.1091 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 3 11 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 15 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 M END > 57116127 > 0.6 > 1 32 9 18 24 29 28 19 7 15 10 2 22 30 27 6 17 13 26 31 23 21 16 3 12 4 25 20 8 5 11 14 > 23 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.58 14 0.28 15 0.84 16 0.39 17 0.5 2 -0.68 24 0.4 25 0.4 26 0.4 27 0.06 28 0.4 29 0.4 3 -0.68 4 -0.68 5 -0.57 6 -0.3 7 -0.51 8 -0.66 9 -0.85 > 3 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 10 11 12 13 rings 6 6 7 8 15 16 17 rings > 17 > 2 > 2 > 0 > 0 > 0 > 1 > 3 > 036785DF00000001 > 45.7082 > 66.034 > 12382932 28 17900253414546129129 12524768 44 18192987334464301389 12932764 1 17274817004000509205 13134695 92 17131258074424672160 14252887 29 18191313886567894259 14648413 74 18412538834200944736 15219456 202 18342733044071014352 16752209 62 17968366871692276703 16945 1 18189601779190670801 17804303 29 18409172073709132015 17990270 104 18412537734667899600 19049666 15 18270109102744664336 20645477 70 18338506560503439511 20715346 28 18271791411396116640 20871999 31 18263092028410930454 21524375 3 17687172510828365352 22802520 49 18409732871825720761 232386 152 17896297169893505058 23526113 38 18056184783529121222 23559900 14 18410007732484464428 2748010 2 18262223504424776613 31174 14 18200592621991782625 3286 77 17346595296642349267 6049 1 18411415103088991349 7364860 26 18340770467613628028 74978 22 18335693897737062549 8030462 33 17168140131052683617 81228 2 18113615712128127533 > 300.58 5.89 2.24 1.14 3.05 0.58 -0.21 -3.02 0.26 -0.6 0.24 -0.75 -0.13 1.22 > 633.067 > 167.7 > 2 5 10 $$$$