62184945 -OEChem-05092407373D 40 41 0 0 0 0 0 0 0999 V2000 5.7285 0.7971 -0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6741 1.2964 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -0.6326 -0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5680 0.3890 -0.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5430 -1.7502 0.0523 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0427 -0.5135 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 -0.2733 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4063 -0.4066 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 0.2542 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 0.1436 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5219 1.8129 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4141 0.4460 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 0.9986 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 -1.1857 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 1.3584 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 -0.8260 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -1.8987 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 -2.4631 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9187 2.3712 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6853 -0.2471 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9350 0.3293 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 1.3326 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 -1.5626 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 2.2400 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9076 2.1419 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4498 -0.1072 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 1.7599 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 -2.1784 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 2.3504 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 -1.5559 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 -2.5535 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 -3.5385 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8894 3.4637 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5734 2.0915 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3708 1.9916 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3137 -1.0345 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9286 -0.6787 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3508 1.1256 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7051 0.7773 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 -0.4437 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 26 1 0 0 0 0 5 8 2 0 0 0 0 5 18 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 9 22 1 0 0 0 0 11 19 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 62184945 > 0.8 > 2 26 28 27 16 18 29 7 8 22 35 10 30 38 31 34 15 17 32 1 25 13 14 9 6 37 5 12 23 36 19 11 33 4 20 3 24 21 > 28 1 -0.36 10 0.54 11 0.37 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.16 2 -0.57 20 0.28 22 0.15 23 0.37 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 4 -0.87 5 -0.62 6 0.09 7 0.12 8 0.41 9 -0.15 > 7 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 4 5 8 cation 6 5 6 8 9 17 18 rings 6 7 12 13 14 15 16 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03B4DDF100000002 > 71.6364 > 35.521 > 10366900 7 14549020978803134318 10411042 1 17976261554807843515 10835480 77 18272366503486347864 11315181 36 17704076217492624176 11719270 70 18202281386649565814 11796584 16 18410576193371861610 12091667 2 18334296491567360579 12236239 1 18040435525239206790 125118 31 18408885170606513160 12616971 3 16805329924154494894 12788726 201 17987798493276621329 13533116 47 17023172805034486640 13964095 4 18409168800791110556 14251752 14 18334857208027005104 14729087 3 18411697668897769808 15048467 5 18334013865724082941 15183329 4 18341328908009618313 15778101 99 18407761430872255633 16079462 125 18202273719304338576 17093844 174 18410572907410052905 17844677 252 18263654016270636521 19489759 90 18260547852661286059 200 152 17704077308477821946 20621476 66 18335707109578704581 20645477 56 18334294254348250797 20681677 155 18259704501900317787 21150785 3 15554440795299259389 21267235 1 18340496671806483506 21279426 13 18340775836201617447 21315763 129 18338517555128924725 21709351 56 18338793519620325572 21756936 100 17385443211795139137 220451 1 16950279620423958938 23081809 10 17749393715072122982 23402539 116 18335700576643063198 23536379 177 18186801392100066314 23559900 14 18271803540367943152 26918003 58 18343023319688857226 293599 30 18335984173813652833 300161 21 18412262822174539318 3004659 81 18335138717827638928 335352 9 18410573993762835885 34934 24 18409727348503501059 3545911 37 18412266142173469291 4073 2 18041565844630786082 4214541 1 18410857685285211507 5104073 3 18339645636894978819 5283173 99 18411418397677138529 542803 24 16877943862586356246 559249 180 18409447003018728363 59755656 215 18341054034539910622 59755656 520 16443066105710156993 6327066 14 18188483555308680813 67856867 119 18264210378071526908 > 405.49 18.95 2.06 0.71 11.59 0.25 0.01 -7.45 0.9 -3.96 0.01 0.19 -0.01 0.91 > 850.331 > 227.6 > 2 5 10 $$$$