69367654 -OEChem-05092403343D 50 53 0 1 0 0 0 0 0999 V2000 -3.6157 -0.0725 -2.6032 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 2.7092 -0.8365 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9801 2.0390 0.4608 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 -1.4331 -0.4824 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 -2.9384 0.6971 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 -2.3003 1.4133 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3432 -0.0533 -0.5447 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8458 -0.8979 -1.7311 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3691 -0.8600 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -1.4610 -2.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -2.2496 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4835 0.5109 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 -1.7117 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3613 1.7705 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6510 -0.2312 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9116 -0.7322 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 -1.0842 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4065 2.2881 1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6964 0.2864 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 0.5424 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5741 1.5460 1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 -3.1612 1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -0.1298 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 1.4766 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 1.1399 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3706 2.9703 -1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9441 2.0372 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 0.8046 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -1.7416 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 -1.6705 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 -0.2010 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 -0.6356 -2.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 -2.0959 -3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -3.1672 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 -2.5459 -2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9119 -0.6266 -3.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 2.3576 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7817 -1.2262 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3110 3.2685 2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6030 -0.2938 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 0.7611 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3872 1.9483 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 -4.1392 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0460 -0.3755 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 3.9963 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 2.9294 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 2.3175 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6858 2.8115 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4686 2.2637 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4531 1.0695 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 36 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 13 2 0 0 0 0 5 22 1 0 0 0 0 6 17 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 23 2 0 0 0 0 18 21 2 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 69367654 > 0.8 > 1 27 13 24 5 11 20 14 6 9 3 26 25 16 23 4 7 12 19 17 21 8 2 22 15 18 10 > 34 1 -0.68 11 0.37 12 -0.14 13 0.41 14 -0.15 15 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.47 23 -0.15 24 0.08 25 0.08 26 0.28 27 0.28 3 -0.36 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 -0.62 7 0.14 8 0.28 9 0.37 > 5.2 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 4 5 13 cation 3 5 6 22 cation 6 12 14 15 18 19 21 rings 6 16 17 20 23 24 25 rings 6 4 7 8 9 10 11 rings 6 5 6 13 16 17 22 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0422776600000001 > 116.7663 > 50.927 > 10382601 240 18335138657497584594 10670039 82 17632857546806177957 10906281 52 18191592055153399652 11049842 53 17131269039307887470 11640471 11 18273212006152044759 12403259 118 18199464356095900521 12422481 6 18123472670430358417 12549972 3 16301455454677582611 12633257 1 17168432665459632793 12788726 201 17915446402217098879 13583140 156 17899128318194140759 13782708 43 16370720383928781914 13965767 371 18129932361198510682 14294032 229 17275107211695596649 14341114 328 18413112736737494851 14739800 52 17486741286554733650 14765038 42 18264492952576118508 14790565 3 18115595979988881916 14849402 71 18334301946713650104 14950920 106 18115589232362599515 14955137 171 18053108311345958754 15081414 286 18261109682393361820 15475509 8 18199197200841302510 15842332 3 18128794431020408495 16114785 44 13922807544628526316 20511986 3 18272359867582534129 20715895 44 17549546206936210649 20739085 24 18187367589138589988 21033648 29 16950280668495978285 21033650 10 16702020906873106391 21756936 100 18271247239240251562 21864079 5 18272934895178514111 22122407 14 18191297183688448045 22149856 69 17130723674326669161 23557571 272 15410602736041103959 23558518 356 17765152061154619828 23559900 14 17483698714848520807 3459 110 17749393727740805723 3472631 163 16988835090631325105 350125 39 17608648650347310734 38570 142 18339658797217942542 392239 28 18118703221307521755 4516262 110 18410849988625098868 474 4 18335136526755891034 5081480 168 17700146403978972047 5104073 3 18116420622319955442 59682541 52 11167659812310204537 59755656 520 18337394941267923302 633830 44 18341895177767310462 7288768 16 18187649158140527106 7808743 9 17847061099320564553 > 523.1 11.9 3.42 1.96 3.83 0.1 -1.01 -8.39 4.66 -2.79 0.14 1.79 0.48 -3.51 > 1140.184 > 281.4 > 2 5 10 $$$$