54686983 -OEChem-04252421163D 48 50 0 1 0 0 0 0 0999 V2000 -5.7160 0.4261 -0.4765 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -4.1236 0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5309 -3.7785 0.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6312 -0.3481 -1.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 -2.4407 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9278 0.8919 -1.8398 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6177 -0.5628 0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 5.0702 0.7808 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3029 4.1628 -1.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 -1.6074 -0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4296 4.0646 0.0459 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.6514 1.7794 0.5646 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 -0.8341 -0.4235 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1021 -1.8491 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 0.3773 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 -2.8888 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 -3.0005 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -1.1298 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 1.6434 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 0.2433 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.6111 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 -0.1917 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 -1.5895 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 2.7758 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 -0.1729 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0982 0.2865 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7584 -1.1109 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 1.3757 2.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5382 2.6419 2.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 0.0390 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 1.4614 -1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9537 -0.5989 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 1.7252 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 -0.7288 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 0.1784 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2368 -2.2858 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3269 1.0189 -1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 -1.4704 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6155 1.2713 3.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 3.5014 2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 -4.7833 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 -0.0246 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3263 -0.6331 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6813 2.7125 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1519 1.7168 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 1.7889 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 2.1430 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 1.5455 -2.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 12 1 0 0 0 0 1 25 1 0 0 0 0 2 17 1 0 0 0 0 2 41 1 0 0 0 0 3 16 2 0 0 0 0 4 21 1 0 0 0 0 4 30 1 0 0 0 0 5 21 2 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 24 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 33 1 0 0 0 0 20 28 2 0 0 0 0 20 34 1 0 0 0 0 22 26 1 0 0 0 0 22 35 1 0 0 0 0 23 27 2 0 0 0 0 23 36 1 0 0 0 0 24 29 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 28 29 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 30 31 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 M CHG 2 8 -1 11 1 M END > 54686983 > 1 > 2 32 26 13 28 31 24 22 21 33 37 25 35 18 34 27 29 23 12 16 36 15 14 4 9 30 3 19 20 10 11 17 1 5 6 7 8 > 41 1 1.45 10 -0.48 11 0.91 12 -0.98 13 0.58 14 -0.12 15 -0.14 16 0.62 17 0.09 18 0.12 19 -0.15 2 -0.53 20 -0.15 21 0.71 22 -0.15 23 -0.15 24 0.13 25 -0.01 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.45 44 0.42 45 0.42 5 -0.57 6 -0.65 7 -0.65 8 -0.52 9 -0.52 > 7.4 > 12 1 12 donor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 5 10 13 14 16 17 rings 6 15 19 20 24 28 29 rings 6 18 22 23 25 26 27 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0342750700000002 > 70.4338 > 60.998 > 10165383 225 18260838123841828111 10483366 6 18337122223988291300 10675989 125 18335428915935636318 12293681 160 18341630230441445906 12788726 201 18049441444546779810 13149001 5 18055649545000469566 13911987 19 18263667146349976126 13965767 371 17827055601075587077 14713325 29 16895401079589762304 14849402 71 18411149043346128513 15210252 30 18335145276105822748 15230672 131 17831863818061192364 15322687 12 18336553831968063628 15439362 3 18268992175220467792 15775530 1 17979071914226745658 16988056 13 18338784646535104573 17492 54 18338814376625014886 18608769 82 18188501284717589003 19319366 153 18335698304231681414 20642791 105 17831851357832597386 20642791 239 18192454041777173172 20715895 44 18259990388119496078 23559900 14 18409162221623750095 283562 15 18051416167525295338 3493558 16 17897735249371709276 474 4 18267849731562993201 5776283 40 18264783227677165596 6086070 43 18196072375820285389 7164475 11 17764308345363759030 9981440 41 17053552529414506810 > 579.92 10.66 5.06 1.69 16.32 2.89 -0.41 1.29 5.2 -5.16 -1.32 -1.04 1.05 0.62 > 1250.121 > 321 > 2 5 10 $$$$