60193985 -OEChem-05062413103D 64 69 0 1 0 0 0 0 0999 V2000 5.1321 3.6753 2.1654 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 -4.5510 -0.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -2.7618 1.9823 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7442 4.5747 -0.5724 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 0.3403 -0.5656 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -2.6156 0.1966 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -0.1117 0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -0.3354 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 -0.1334 -1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 0.6541 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1671 -1.7328 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 0.1500 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 -2.2448 0.5012 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4516 -0.7753 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 1.4173 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -4.2398 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 1.3114 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6434 -3.8285 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 1.2245 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -2.6861 1.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6132 -4.6488 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 -5.6584 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 -5.6819 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 2.7110 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 1.6779 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3605 2.2626 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 3.7572 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8722 3.5353 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 2.5230 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1492 1.1730 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1377 2.8631 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3496 1.5133 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3438 2.3582 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1294 4.2831 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 0.6130 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 -1.0418 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 0.3824 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 1.7029 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -2.1234 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0418 -1.6801 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 -2.7464 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 -3.4951 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0629 2.2270 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 0.9269 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 -0.5378 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 -1.9938 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2967 -3.6834 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -5.0978 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 -3.9016 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 -5.7281 -2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -6.4110 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 -6.6404 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2512 -5.2945 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 2.9142 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4094 2.0238 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 4.7522 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3321 -3.0485 2.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 2.9315 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 0.5119 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2887 1.1200 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2782 2.6232 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6766 5.2212 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3453 3.9383 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4930 3.5855 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 18 2 0 0 0 0 3 20 1 0 0 0 0 3 57 1 0 0 0 0 4 28 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 41 1 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 17 25 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 26 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 2 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 60193985 > 1 > 1 42 12 39 46 40 26 7 33 27 28 29 5 48 47 10 3 9 21 30 25 13 41 49 32 24 45 31 6 23 37 14 43 44 15 20 11 17 22 36 16 34 4 38 8 35 19 2 18 > 39 1 -0.19 10 0.21 11 0.3 12 -0.16 13 0.48 14 -0.33 16 0.05 17 0.41 18 0.58 19 -0.15 2 -0.57 20 0.28 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 0.19 32 -0.15 33 -0.15 34 0.28 4 -0.36 45 0.27 5 -0.69 54 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 7 0.03 8 0.16 9 0.21 > 8 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 4 16 21 22 23 rings 4 5 8 9 10 rings 5 7 12 14 15 19 rings 6 15 19 24 26 27 28 rings 6 25 29 30 31 32 33 rings 6 6 8 11 12 13 14 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CC100000001 > 103.7713 > 66.156 > 10050765 1 18193278491041167221 102385 1 18336555902422407731 10290309 65 18412553123693996280 10319688 45 17834392706834208548 10319926 262 18338789118329224408 10411042 1 17831025989530062907 10930396 42 17910091840180762784 12107183 9 18116140083694113912 12788726 201 17754753937173534076 12925494 130 18335981974157531288 140371 6 17548705084260500003 14394314 77 17762616591736584858 14659021 117 17908409600586259944 14844126 61 18047186633707195562 14849402 71 17691973661415647865 15082195 135 18122884466184807085 15230672 131 18335989693300608158 15439362 3 18120375354437702764 15684970 41 16964345943029039586 15927050 60 18412263900449019767 16114785 44 18199454644441926468 17980427 26 18197484130668641508 18470217 77 17550360270541683984 18681886 176 17475221407051710355 19246450 95 18339623583266464458 19311894 1 17761772171618423722 21033648 29 18343011225441643568 21133410 32 14619083080034089836 22311459 1 18336272327559629705 23559900 14 17906165158062115193 24771750 20 18121230783084233359 255183 313 17983035606442410299 3178227 256 17253454309955566609 3882209 13 16902694127152667798 5265222 85 18191052125907739310 6004065 56 17761771771737507287 6700243 42 17261075454254424516 9896288 288 18262523705279452650 9981440 41 18408888434111121905 > 659.88 11.87 9.11 1.3 5.49 11.08 -0.42 -20.79 -0.92 1.63 0.65 0.56 0.23 3.63 > 1448.565 > 361.7 > 2 5 10 $$$$