623058 -OEChem-05092420473D 39 42 0 1 0 0 0 0 0999 V2000 -1.1514 3.1868 -0.3461 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5404 2.9527 0.9771 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -0.9049 1.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 1.6147 0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 -2.9318 -0.8452 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 -1.7103 -0.8491 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5954 -0.4692 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 -1.9318 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8156 -0.5719 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 0.7977 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -1.9147 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 -3.0657 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 0.9222 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 -0.9136 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 0.3730 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 1.9447 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 0.5874 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 1.8393 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 -1.3101 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6253 1.1991 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -0.4755 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8029 0.7818 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5711 -1.5787 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 -2.8945 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1491 -2.0261 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 -1.9563 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 -2.0301 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 -3.7542 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8127 -3.1213 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0242 -4.0101 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 1.9716 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 0.4212 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4148 0.5042 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 -2.2938 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.1889 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 3.8466 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3631 2.6863 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7641 -0.4036 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4738 1.3611 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 36 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 21 1 0 0 0 0 3 38 1 0 0 0 0 4 22 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 M END > 623058 > 0.6 > 1 2 3 > 30 1 -0.53 10 -0.14 11 0.14 12 0.27 13 0.29 14 -0.14 15 -0.14 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.08 28 0.36 3 -0.53 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 38 0.45 39 0.45 4 -0.53 5 -0.9 6 0.41 7 -0.14 8 0.14 9 -0.14 > 1 > 10 1 1 donor 1 2 donor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 6 14 15 19 20 21 22 rings 6 5 6 7 9 11 12 rings 6 7 9 10 16 17 18 rings 7 6 7 8 10 13 14 15 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 998 > 000981D200000001 > 64.3534 > 50.808 > 10319926 262 18342442748201948418 10366900 7 18059849605786574368 10616163 171 18410298050967720334 10906281 52 18340785796937145247 1100329 8 17977672240446166907 11370993 70 18122341285760471233 11578080 2 17752745086374745005 12107183 9 18120931707885639442 12173636 292 18342454816163244357 12251169 10 18262237711986414628 12382932 28 18411707564718314389 12390115 104 18129400253268572696 12553582 1 18123198071469467687 12633257 1 18264766563113613224 12788726 201 18121520186628594055 13004483 165 18268418217465800791 13140716 1 18336828692304501115 13583140 156 16916772025116525182 13965767 371 17828494565517305825 14081887 123 18198614617610793304 14178342 30 18335704914212067314 14223421 5 18410858737409956294 14420673 8 18121781626269522042 14787075 74 17681555062829245234 15209289 33 17822292345221497786 15295992 7 17703208651705943512 15375462 478 18263083369503998303 15442244 35 18335415751829472298 16110190 28 17974837390543676914 16945 1 18263934237106386471 17492 89 18335702767087752370 17780758 139 18264469738414312930 1813 80 16951132768638715782 19591789 44 17401208867933085670 20261772 1 18336838549338939154 20510252 161 18272660051525826531 21650355 55 18410572903215701729 21731228 192 18195249918967286163 21756936 100 18201994482802440356 22112679 90 17840033171288495311 23388829 49 18191026909352890583 23402539 116 18271798052038159367 23419403 2 17831550417668384893 23559900 14 18200328632328036084 2748010 2 17758122497066181503 312423 11 18114185263504110286 34934 24 18333728044155910119 392239 28 18050848024771504968 4340502 62 18126575527041549841 5104073 3 18336816551376156320 58807428 26 18120386362965909553 7064713 232 18340485560762914824 7097593 13 18115859699217064114 7471813 234 17481414298552471887 90316 7 18408608084410717181 9709674 26 18342178830197390862 > 424.29 7.83 3.34 1 7.83 0.18 -0.06 0.86 2.99 -3.37 0.13 0.05 0.01 -0.92 > 947.071 > 222.3 > 2 5 10 $$$$