3152411 -OEChem-04242416103D 47 50 0 0 0 0 0 0 0999 V2000 0.3313 -0.2864 0.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -0.8794 -1.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 0.8096 -2.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5300 -0.5739 -0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1038 1.4352 0.7974 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 -1.6499 0.6556 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 3.5442 -0.4635 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1543 -1.6257 -0.6823 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 3.0127 -1.5621 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -0.0273 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 -0.6916 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 1.3602 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 -0.8698 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3089 -1.0690 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 2.5624 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9089 -1.0618 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 1.6465 -1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7867 -2.0776 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -1.1878 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -0.9064 2.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 2.9037 1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 -2.3064 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6117 -0.7924 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 -1.6434 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 0.4465 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9638 -1.2594 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 0.8307 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2915 -0.0224 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6850 0.3787 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 0.1071 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 -2.7513 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2842 -1.7587 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1551 4.5288 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8317 -2.0018 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 3.5852 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 -3.1853 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1730 -0.2704 3.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4176 -0.4529 3.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4507 -1.8803 3.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 2.0262 2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9842 3.3433 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 3.6281 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 -2.6135 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 1.1393 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7163 -1.9547 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 1.7985 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4692 -0.3011 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 29 1 0 0 0 0 4 47 1 0 0 0 0 5 29 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 16 1 0 0 0 0 8 34 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 18 31 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 M END > 3152411 > 0.8 > 1 93 101 9 44 106 105 47 49 38 87 103 61 88 100 104 45 95 92 65 11 71 69 58 97 51 62 40 91 50 102 7 63 56 99 78 70 83 16 36 76 29 33 27 34 74 80 85 64 35 54 94 28 43 90 46 10 67 75 37 73 26 42 96 89 82 55 32 86 25 68 23 72 41 12 53 39 59 48 31 77 60 52 3 8 57 98 2 24 14 79 15 13 19 66 4 22 17 30 20 84 5 18 21 81 6 > 40 1 -0.28 10 0.46 11 -0.12 12 -0.12 13 -0.04 14 -0.04 15 -0.04 16 0.62 17 0.62 18 -0.15 19 0.09 2 -0.57 20 0.14 21 0.14 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.63 3 -0.57 31 0.15 32 0.4 33 0.4 34 0.37 35 0.37 36 0.15 4 -0.65 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 5 -0.57 6 -0.52 7 -0.52 8 -0.41 9 -0.41 > 5 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 3 4 5 29 anion 5 1 13 18 19 22 rings 5 6 8 11 14 16 rings 5 7 9 12 15 17 rings 6 23 24 25 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 00301A1B00000001 > 80.4601 > 74.348 > 10369192 42 17060344050100122956 10670039 82 18261972777677900004 11101153 10 18335706091476582092 11315181 36 13551193294876656766 11497681 19 17703787054493598191 11578080 2 17914909638488603889 12166972 35 16805607014111917382 12236239 1 16702027491495801762 12390115 104 18271536286407757368 12403259 415 17917419931035502208 12596602 18 16660361519893744736 12616971 3 13686289202255195362 13073987 5 18411133598833467410 13140716 1 18121785190290024298 133893 2 16662933294491719629 13782708 43 18335989649813364798 13911987 19 18262784259850779463 14118638 360 18261388928513998290 14142880 1 18263362504166598829 14840074 17 18341900739807643495 14856354 85 15626225766346044407 14955137 171 18195813101324007067 15338160 23 18271815570861996489 15537594 2 12607408789029601356 17349148 13 17458355134140372247 18393751 57 18339929324054679082 19489759 90 15430028868383099439 21033648 144 17987502883794290086 21033648 29 18200580441960520824 21236236 1 18411981330044281296 21304303 282 16516792664590464533 21315764 268 18411411844047616280 21756936 100 15554450665065430203 21927370 108 18041858271805386177 22956985 138 17031367722388397851 23559900 14 8862935057819407398 249057 3 11672063056137663122 25019877 29 17845942930223662550 2747138 104 18336277832874338434 283562 15 18409163286580727251 350125 39 18341894099751312816 376196 1 15945121191395865981 392239 28 18339651125963376939 4325135 7 17918274272486334310 44802255 64 13254806736716297264 469060 322 17530688684037554925 497634 4 17203607107652628327 5104073 3 18263925445751515186 5265222 85 12031496748873568584 > 547.54 14.49 3 1.6 26.37 2.51 0.2 -1.53 3.91 -3.14 -0.37 -2.55 0.34 0.79 > 1221.128 > 293.8 > 2 5 10 $$$$