10314993 -OEChem-04252403123D 52 54 0 1 0 0 0 0 0999 V2000 0.5971 4.3649 1.7675 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 -0.5208 -1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 -0.8955 -0.4156 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4356 -1.4898 0.3938 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 -0.8181 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6613 -0.4039 0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0487 -0.0032 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2963 -2.3256 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -1.2628 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5082 -0.4472 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7576 -2.7618 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6619 -1.9443 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 1.0733 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 -1.1409 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 -1.6290 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 -0.7580 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0961 -1.2450 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 1.9243 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 1.5136 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 -1.1205 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 3.2767 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 2.8661 -1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 3.7477 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4785 -0.5660 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0228 1.0628 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 -0.0997 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 -2.5981 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -2.9199 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2142 -2.3254 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -1.1591 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 -0.1998 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1182 0.1086 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 -3.8249 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 -2.6545 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 -2.1675 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7061 -2.2385 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 -2.1945 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -0.5359 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 -1.3870 -2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 -2.7140 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -1.1973 -2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 0.3272 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 -1.0014 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 -1.8474 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 -0.1911 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 1.5570 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 0.8623 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 -1.3470 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0123 -0.0557 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5060 -1.7021 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6559 3.2305 -2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 4.7982 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 2 41 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 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 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 19 22 2 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > 10314993 > 0.8 > 1 49 41 52 44 42 36 27 23 35 47 17 43 38 28 15 8 45 33 51 30 48 25 40 26 3 37 50 39 29 21 34 7 13 19 12 32 16 6 31 20 46 5 14 10 24 4 22 11 2 18 9 > 23 1 -0.18 13 -0.14 14 0.27 15 0.27 16 0.27 17 0.27 18 -0.15 19 -0.15 2 -0.68 20 0.27 21 0.18 22 -0.15 23 -0.15 3 -0.81 4 -0.81 41 0.4 46 0.15 47 0.15 5 0.28 51 0.15 52 0.15 6 0.14 9 0.27 > 6.4 > 7 1 2 acceptor 1 2 donor 1 3 cation 1 4 cation 6 13 18 19 21 22 23 rings 6 3 4 14 15 16 17 rings 6 5 7 8 10 11 12 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 009D64F100000001 > 60.3662 > 35.522 > 10006869 2 17764587621538221265 10165383 225 16610864486723213388 10369192 42 17275100678986880024 10764073 3 16195682410468318961 11045515 52 18040154015449175092 11578080 2 17604692486939999693 11963148 33 17113540875026809907 12035758 1 18336831875730310281 12156800 1 16053549779682003784 12160290 23 17979338773054675557 12173636 292 17693662511265290628 12293681 160 17762586544398369085 12422481 6 18052225648506419536 12553582 1 18334011696523375459 12714826 92 17895187784162509871 12788726 201 18261687960652246786 13140716 1 18412262809432159856 133893 2 18046353204019889573 13533116 47 18050007989772930187 13540713 5 17983308311691864467 13583140 156 17910640260993388842 13681431 1 18264503947106105897 14251757 17 13118001089104200835 14347332 77 18263370183827061150 14713325 29 18127131862628894402 14787075 74 18041841843555725666 14955137 171 18198925740873647183 15131766 46 15840115941489184274 15927050 60 17334500892180484468 17357779 13 18269537399800861949 17492 89 18048599523772823299 17980427 23 17918280853077487825 1813 80 18409739477422469391 18222031 100 18341333370222474935 200 152 16805325474663736962 20097449 115 18408040732041639597 20510252 161 18192991526278594194 20600515 1 18338815437107507791 21033648 29 17346593033316216147 21041028 32 18412832403990086401 21304253 13 18343023285360949673 21304303 282 17322351975461241516 21524375 3 16901299374792726164 22956985 138 17757263061500117754 2297311 6 18339653252473776926 23366157 5 17900828459159201719 23402539 116 18407757023619313550 23419403 2 18191564514789090661 23557571 272 18268988700907533670 23558518 356 17754180777887918386 23559900 14 18043249257410716563 23845131 108 17259353171925986377 283562 15 18189054213958154482 314173 85 18341617001051085503 3178227 256 18189636990339931339 43471831 8 17330556956614031879 4409770 3 18043799897586531853 469060 322 18261968331970172880 5104073 3 18052279555295332683 59444896 2 17759011099724880661 621550 34 17917714548538857110 621550 5 17845669070587567306 6442390 28 17405446402704922625 69474 34 18413668024052359513 7364860 26 18053112992938620719 7399639 24 18130787816159118742 81228 2 18120958121359301283 90316 7 18335987463014868091 9981440 41 17337271249060390810 > 459.37 8.36 4.64 1.52 4.47 6.55 -0.2 -10.09 2.53 -0.25 0.63 0.36 0.91 0.72 > 949.011 > 264.5 > 2 5 10 $$$$