56639545 -OEChem-05072416463D 47 50 0 1 0 0 0 0 0999 V2000 -3.2261 1.4052 -1.6077 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 -2.1227 0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 -2.4056 -0.9523 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5326 -0.6796 0.8953 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 -0.0860 1.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -1.6401 -0.7281 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2295 -0.2194 0.3988 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2788 1.2731 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3888 1.5655 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7185 1.0050 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5916 -0.4688 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 -0.4817 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9778 -0.9428 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 -0.3876 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 -1.2195 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -0.6997 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 0.9734 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 0.6672 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6436 1.4960 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6731 -0.3120 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 1.0060 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0798 -1.4971 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6188 -0.5676 1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0386 2.0573 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2595 0.4842 1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9694 1.7973 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 -0.7897 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 1.6034 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4459 1.8720 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4735 2.6456 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1355 1.1123 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4813 1.1247 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0565 1.5803 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3997 -1.0750 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5420 -0.8134 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4796 -1.6718 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3761 0.0836 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1399 -1.5456 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 0.8542 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 -2.2854 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 1.6556 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 2.5575 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3992 -2.6019 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8623 -1.5870 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8324 3.0931 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9857 0.2780 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4685 2.6197 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 13 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 36 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 39 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 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 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 56639545 > 0.8 > 3 53 83 14 74 17 62 66 30 63 73 1 72 34 51 80 91 20 88 56 86 32 61 90 87 55 58 8 89 37 97 9 85 67 82 54 46 35 78 84 27 79 6 5 31 93 69 94 19 65 18 70 7 23 76 40 68 49 29 95 64 44 42 24 11 15 71 77 36 26 96 60 47 10 33 2 12 48 81 16 38 22 52 50 59 25 39 75 57 92 41 13 4 98 43 28 45 21 > 33 1 -0.2 11 0.27 12 0.3 13 0.54 14 0.09 15 -0.15 16 0.12 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 0.09 21 0.1 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 36 0.36 39 0.37 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.73 6 -0.55 7 0.27 > 5.6 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 6 14 15 16 17 18 19 rings 6 20 21 23 24 25 26 rings 6 4 7 8 9 10 11 rings 7 1 6 16 18 20 21 22 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0360403900000003 > 71.3297 > 50.761 > 10 15 18334298643704750105 10299344 5 18409449198189757970 106641 1 18334584542835191089 10670039 82 13542467523575377043 10763959 59 14908176460753344762 10906281 52 18261404364056910178 11089746 13 10519982673488405802 11315181 36 18408039624636480957 11524674 6 16773514468668248502 11796584 16 13830122906696009820 12166972 35 17603304852391121100 12236239 1 18259981579104589860 12390115 104 18131351908230552707 12596602 18 16443338737513163760 13914758 101 13326579531709762208 14251764 18 18410012156817516347 14765038 42 18409737227276214643 14790565 3 18410011082769906236 14849402 71 18261962971851740684 14856354 85 18271807951705343181 14933364 13 18407760335565989292 15183329 4 18411412917367219780 15461852 350 17846773023664994021 15685185 35 16953401258975194340 15716309 27 18040151803467040937 1577012 14 18408318900621474172 16110190 28 18409168788222680791 17093844 174 16271918324759223751 17780758 139 17676493848267605753 1813 80 17241055310191072015 19377110 9 17458350736061868356 20567600 234 14345804872582475006 21033648 29 16844712210221679811 21150785 3 8646764482949054720 21756936 100 17632577120360805733 220451 1 18410006629094730570 23081809 10 18410282627998727146 23198884 109 12823291291404713081 23522609 53 18336282205388766492 2838139 119 14620794890641097443 3009799 131 10519983751303436656 3633792 109 12535353359006596881 4325135 7 17967530181655145884 445580 37 18059864952047978328 5104073 3 18337939169332035194 59682541 35 17967541194025464337 59755656 215 14333415523667789132 6328613 192 18342460330854019961 7226269 152 17918276433203076689 > 512.24 21.02 2.03 1.29 27.61 0.11 -0.2 -4.5 -4.6 -1.58 0.41 -1.34 -0.16 -1.7 > 1095.961 > 282.2 > 2 5 10 $$$$