10597441 -OEChem-04262401513D 37 40 0 0 0 0 0 0 0999 V2000 5.0965 1.9732 -0.4767 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 2.7486 1.7900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 3.4360 -0.9268 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 0.7298 2.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8776 -1.7766 0.4058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 1.0405 0.4614 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2378 -0.2146 -0.4577 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 -2.5496 -1.0373 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 -2.3333 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.3257 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 -0.4339 0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 -0.1445 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -1.3999 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -3.7174 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 -2.5182 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 0.4553 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 -4.4279 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0561 -3.8203 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 0.8905 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 1.1982 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 2.1368 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 0.9753 -1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4647 2.0751 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 1.6688 -2.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 2.7684 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1065 2.5652 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1452 -4.2376 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9233 -2.0175 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8817 -5.4817 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 -4.4328 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 -3.4437 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1732 -2.4656 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 0.2899 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 2.2553 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0203 1.5108 -3.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0165 3.4667 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 3.1051 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 19 2 0 0 0 0 7 13 2 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 14 17 2 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 23 25 2 0 0 0 0 23 34 1 0 0 0 0 24 26 2 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 M END > 10597441 > 0.6 > 1 2 > 36 1 -0.29 11 -0.24 12 0.26 13 0.41 14 -0.11 15 -0.18 16 0.57 17 -0.15 18 -0.15 19 0.48 2 -0.29 20 0.09 21 1.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.29 30 0.15 31 0.4 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 0.33 6 -0.57 7 -0.62 8 -0.9 9 -0.2 > 3 > 9 1 4 acceptor 1 5 cation 1 8 donor 3 6 7 19 cation 3 7 8 13 cation 5 5 9 10 11 12 rings 6 20 22 23 24 25 26 rings 6 5 9 14 15 17 18 rings 6 6 7 10 12 13 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00A1B44100000001 > 88.2322 > 45.995 > 10165383 225 17978271301909437609 10411042 1 17041767483200584643 105312 117 18409448120179951348 10670039 82 17687762936062229988 10693767 8 17481699754906136247 10871710 139 17395597419845783101 1100329 8 18339364037945003698 11578080 2 18261688021145611084 11582403 64 17314765465799744565 11725454 13 17604992520633711467 11833330 49 17759228987978837929 12553582 1 16826445714628646771 12730499 353 18118973490724956449 12788726 201 17828188119352427226 13004483 165 17687459483040564817 13134695 92 17615966604314568463 13140716 1 18410582747212250770 13149001 5 18269856236803867918 13583140 156 17603867793005177256 1361 2 18335130965575674669 13911987 19 17832169137704235598 15131766 46 13791669424435019415 15439362 3 18340202986760236676 17876694 64 17389938190673930550 1813 80 16761688890726134847 19930381 70 18192713337321500477 21285901 2 18054797440394908663 21304303 282 17690790852964753821 21641784 216 17758973900996331884 2255824 54 18052809252814667303 22907989 373 17977942719842266140 23558518 356 18261955275127304242 23559900 14 18200323113664923078 23566358 2 18272099322086672414 238 59 18119801414058142135 2748010 2 18339094743046878714 283562 15 17977946010045606034 3060560 45 18122055412478566023 3380486 145 17834397100591871747 350125 39 18339658835440404394 3886686 26 18194935557980392266 4409770 3 17978485840010679167 469060 322 17758969507355564259 474 4 18268423551503920013 495365 180 18265040345609107377 5252454 2 18266202654201592600 6287921 2 18189346675735502109 6608658 132 17178294374692662148 70251023 43 16828969093724721839 7164475 11 17904478863802532948 81228 2 18046357597497607731 84936 182 18128808660125650129 9981440 41 17413832700228243536 > 514.88 7.71 5.66 1.46 4.79 4.4 -0.25 -8.55 1.24 -2.81 1.1 -0.57 -1.05 1.56 > 1122.756 > 281 > 2 5 10 $$$$