59989030 -OEChem-04232414553D 55 58 0 0 0 0 0 0 0999 V2000 -5.1790 0.6614 1.9270 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5383 0.9631 0.9884 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 -2.3977 -0.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 2.8196 0.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 -0.3808 -0.7369 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 -0.4506 -0.3552 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6945 0.6071 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6679 1.3287 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9916 -0.2219 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 0.3552 -1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -1.1443 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9312 -1.2687 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6072 1.6098 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 -1.5477 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 -2.2807 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4807 1.8072 1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 -2.5467 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 -1.8947 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 -2.0408 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3732 -1.9122 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 -2.4267 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -1.7747 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0791 -0.6381 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0431 1.5825 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1914 0.8188 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5528 2.8871 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8746 1.3830 -1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2248 3.4216 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3847 2.6812 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3026 -0.0435 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1684 1.8341 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1557 2.1114 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5178 0.4389 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7174 -0.8312 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 -0.3371 -2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 0.9387 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4422 -1.6705 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4337 -1.9045 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 -2.2032 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 -0.7971 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4376 -0.5851 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 -2.0539 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1649 1.1704 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9637 2.4746 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0590 2.3819 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 -2.8475 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 -1.7046 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9724 -2.7639 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3694 -2.0069 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6289 -2.6380 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 -1.4771 2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4316 3.4712 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0051 0.8133 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6271 4.4297 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9101 3.1135 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 13 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 23 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 59989030 > 1.2 > 1 55 81 123 162 33 137 154 20 75 16 44 128 138 74 45 32 116 96 71 101 117 147 30 92 60 108 56 6 140 18 142 121 113 98 141 43 67 58 93 159 86 57 68 62 111 155 35 52 161 91 54 148 163 42 80 160 120 26 103 110 69 136 127 105 152 87 50 134 146 145 63 100 15 84 83 143 25 38 70 10 79 65 132 12 97 133 156 59 153 104 78 77 106 118 151 37 157 126 41 102 89 144 23 24 40 13 61 95 130 90 5 112 109 48 115 2 11 124 31 131 47 14 99 119 82 7 85 28 149 4 17 27 150 21 66 64 88 158 94 29 8 36 76 53 3 22 135 34 107 72 122 125 39 139 9 51 49 114 129 46 73 19 > 35 1 -0.08 10 0.27 11 0.27 12 0.27 13 0.66 14 0.28 15 0.08 16 0.28 17 -0.15 18 -0.15 19 -0.14 2 -0.43 20 0.32 21 -0.15 22 -0.15 23 0.2 24 0.04 25 0.23 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 4 -0.57 46 0.15 47 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 7 0.06 > 9.2 > 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 5 1 6 23 24 25 rings 6 15 17 18 19 21 22 rings 6 24 25 26 27 28 29 rings 6 5 7 8 9 10 11 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03935C2600000001 > 61.8311 > 40.669 > 10280341 67 18262232219304297765 10533779 1 18188484658946964589 10554248 39 17560246808341769030 10930396 42 16225768498597646349 11135609 201 18262810550104512971 11211813 15 18272651234195481217 11374522 81 9223232937247094233 11475781 23 18342184345135560414 11477941 20 18201430433627132847 11497681 19 10447927278674486074 117089 54 11814736797866408621 11963148 33 9871479673097540284 12539747 164 8574173664221620655 13627175 4 11314321550292614489 13668630 136 9151185242486719818 13782708 43 10087635958041096751 14040221 275 16009857326075916348 14598715 104 18343016726871756368 15274700 208 16987699343129643664 15350500 55 18413107269254565622 15510800 12 9223227430387208553 16994733 274 18334856130095689930 19246450 95 14779536856458689311 195137 95 18409445886770213048 20511986 3 18411983568081322130 20982279 24 13551735286054507808 21095086 4 9943509826884358541 21585482 111 18409171009064034588 21781051 124 11025798674579112120 21792938 703 9511471027007543804 21814621 53 17968110680571418770 21867018 265 12319741379710655656 22122407 14 18042422380967427876 22288116 15 14692572139073101607 23522609 53 16372159756603786926 24180151 46 15213300773242487421 249057 25 17168721854757309127 255183 451 11311762978256218771 2748736 6 18410012100887970159 2835820 40 18193279822281693036 2838139 119 18410856564610263151 3103668 31 15409184430091614454 3862424 121 12678877087927554789 3918712 181 18343300331904930192 393628 179 18342733013991016937 393628 194 18341620266044375801 397638 26 17095528361879928305 397638 5 18342168965326976850 3991529 202 17605541173190138402 406291 66 9367341531087368805 437795 83 17775291542975099121 44802255 64 17917995005508371647 45377200 153 8286202764951888888 5104073 3 15792594004532034606 54039377 194 9007053582446068137 5470011 282 12031778167361953842 6201320 82 18271823288617806649 6289498 60 18334015008275762672 636775 72 18410292553167040233 636775 8 8646495141756031048 9555976 147 17314809587630174034 9896288 288 11963931686317030551 9995097 26 8862943892835783738 999808 66 11602816917231039602 > 573.09 29.98 3.82 1.67 37.77 1.01 0.09 34.55 4.01 -4.56 -0.16 -0.31 0.22 2.45 > 1211.885 > 323 > 2 5 10 $$$$