25040288 -OEChem-05052407333D 45 48 0 0 0 0 0 0 0999 V2000 -0.4753 -1.5811 -1.0252 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 0.9577 1.4202 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7357 0.3404 0.9178 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 -1.8554 -2.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 -2.6438 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0235 1.3594 -1.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 -1.7905 0.2311 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 -0.9783 -0.8483 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0494 -2.5389 1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 -2.5401 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 -3.9454 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 -3.6911 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 -0.5533 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 -0.2622 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 0.5656 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 1.9556 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 1.1254 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 2.2265 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 3.0127 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5441 3.5524 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6575 -0.9383 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6191 4.3329 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 4.6023 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0738 -0.4354 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 -0.9530 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3483 -0.1957 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1134 0.8717 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -2.1086 2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 -2.5304 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8599 -1.9310 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -2.9224 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 -4.5279 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -4.4862 2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 -3.3740 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8537 -4.5708 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 -0.1661 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0024 2.8299 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 3.7877 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6543 -1.9488 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 -0.3070 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 5.1508 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0592 5.6301 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1260 -1.8330 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3212 -0.4224 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8260 1.6050 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 21 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 25040288 > 0.8 > 1 4 33 44 43 56 40 60 62 21 9 42 34 38 57 64 18 3 71 2 49 6 54 10 68 45 13 41 69 14 58 47 61 66 51 24 26 35 22 70 17 23 11 65 29 55 74 8 20 15 36 27 67 12 19 73 25 53 48 52 16 39 59 50 5 72 63 46 7 32 30 37 31 28 > 32 1 1.45 10 0.37 13 0.11 15 0.47 16 0.09 17 0.47 18 0.09 19 -0.15 2 -0.08 20 -0.15 21 0.54 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.11 3 -0.57 36 0.42 37 0.15 38 0.15 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.65 6 -0.57 7 -0.84 8 -0.91 9 0.37 > 6 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 5 2 24 25 26 27 rings 5 7 9 10 11 12 rings 6 13 14 15 16 17 18 rings 6 16 18 19 20 22 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017E15A000000001 > 73.5056 > 50.787 > 10074138 170 16893955754116518170 10411042 1 18194118521402720898 10937287 8 17907579477533525697 1100329 8 18266738163692940128 114674 6 18113898256034620451 12166972 35 18272373023705100155 12633257 1 17969205880151580419 12788726 201 17830185610142995890 12930653 34 17903362842125506779 13134695 92 18335989670823165727 13140716 1 18120929770528087232 13533116 47 18335427876796163403 13583140 156 18262247711240518371 13785724 45 18197787596030920063 138480 1 18409729517276927530 13878862 14 18262499443742628661 14400156 188 18189917326697901267 14739800 52 17488732493158892761 14790565 3 18047197633193287388 14955137 171 18409448107479132920 15042514 8 17689717459170540310 15081414 286 18410571764669189884 15420108 30 18128802222454800622 15475509 8 18200328701111251324 15475509 84 17974566892653164865 17349148 13 18059858316824581195 17492 89 18338803420333274163 17980427 26 18268141148940472110 20157964 124 18338231687329026709 20511986 3 18059282267189421121 20642791 268 18271792558205086914 20715895 44 18199192772804075041 20739085 24 18270965643788146447 21033648 29 17240753000733897821 2132832 1 18129381510748536273 23558518 356 17906732862154385182 23559900 14 18409730656134780051 23845131 108 17973719465789365075 3380486 145 17905844233879291390 3421961 26 18408603634739916739 345986 75 17534898585533388715 376196 1 17485369211612363252 394222 165 18270686496783891803 4409770 3 17396982358089044669 474 4 18266457801033774313 6371380 46 18124603235099354716 67856867 119 18341896308002546499 79837 15 17615969249760923018 9981440 41 17905326582845571835 > 529.91 9.82 5.78 1.29 21.5 3.25 0.24 -1.62 -3.43 -9.24 -0.57 0.17 -0.57 -0.67 > 1133.905 > 293.7 > 2 5 10 $$$$