4231871 -OEChem-05231318573D 37 39 0 0 0 0 0 0 0999 V2000 0.0605 0.3448 1.2945 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 -1.3926 1.3244 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 2.7275 0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 0.7631 -0.3393 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 -1.2673 -0.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 0.8475 0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7489 -0.5049 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 1.1159 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 -1.6328 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2765 -0.0414 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8655 -2.3632 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 1.6653 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 1.2877 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 0.0113 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 -0.8697 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 0.3538 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0653 -1.4971 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 0.9690 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0448 -0.8670 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7893 0.3501 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 -0.3496 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7063 -0.8104 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 2.0059 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 1.3712 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 -1.8607 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 -2.5322 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3353 0.2388 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0281 -0.2014 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 -2.1070 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7220 -3.2648 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6334 -2.6077 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 0.7704 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 2.2207 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2718 -2.4474 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 1.9198 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0188 -1.3356 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5635 0.8254 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 14 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 4231871 > 0.8 > 2 84 32 74 60 76 106 20 65 9 110 21 70 12 78 24 62 79 63 77 73 15 105 47 50 59 41 83 66 55 87 95 57 17 39 4 37 29 100 26 16 19 102 92 97 1 11 111 101 80 103 28 30 6 75 34 99 44 61 108 46 64 22 8 68 10 58 72 93 69 89 43 91 49 27 35 109 67 56 85 38 112 36 14 81 98 5 96 48 86 23 33 3 104 107 18 13 7 82 52 51 42 45 25 94 31 88 40 54 53 71 90 > 24 1 -0.29 10 0.27 11 0.27 12 0.57 13 0.29 14 0.43 15 0.04 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.66 5 -0.81 6 -0.57 7 0.3 8 0.3 9 0.27 > 5.2 > 6 1 3 acceptor 1 5 cation 1 6 acceptor 5 2 6 14 15 16 rings 6 15 16 17 18 19 20 rings 6 4 5 7 8 9 10 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 004092BF00000002 > 37.0032 > 30.519 > 10447042 23 18273495672078898324 10670039 82 16515959273056574901 10835480 77 18409163350499289100 11796584 16 17676488367515056146 11858739 19 18410573972583144870 12236239 1 16630533946432104489 12555020 224 18407759227227420491 12596602 18 15410894050487573074 12670543 26 18186517692177282917 12954195 1 18261670351566323893 13402501 40 18334013886713707239 13533116 47 18130787893035610624 13544592 145 18260266369400459513 13668630 136 17704079511711571311 13955234 65 17985826162595428648 14251740 57 17060070190121761606 14251751 18 18343301509031820055 14251752 14 17530959142517914799 14341114 328 14117792527253166874 14573314 32 18259703410857175205 14848160 23 18341892982954262158 14863182 85 15985115110817121828 14910302 57 18114172060384057613 15183329 4 18040994007999307603 16760501 71 10303516325901767706 17349148 13 17132123454294220309 17834072 8 17822010899776489350 17857418 61 17989486337982434623 1813 80 15051736404147192033 18222031 100 17988651770519146836 19784866 170 10015865375202773315 200 152 17917996083428442033 20028762 73 17917993841756974142 20369508 70 18272652372393664360 20374829 77 18260266330408195620 20567600 247 17988635337732127599 20645477 70 18343306989346292476 21033650 10 16878223052393149997 21065201 7 17822006566576552721 21315764 119 17603866663634798543 22061861 79 18410291423859277191 221357 26 18408036317121630237 2215653 11 18335416876751844015 22393880 68 18114175359003700779 23253445 4 10735877283513072699 23402539 116 18201723938200902529 23559900 14 18336541715886550369 3004659 81 18113337492767905474 32948 21 18040434390856313221 351380 180 18410012152037388871 439807 62 18059004129550311535 465052 167 18202286909470437270 4990 188 18259982695384837985 5104073 3 17988648471251378928 5207 123 18410014299784664004 5281201 14 18334580182800222901 5283173 99 18262233318203787701 542803 24 13767923529216573489 5718773 13 18266175033815856490 59682541 52 18411129264620635253 59755656 215 17822286868805892163 633830 44 16733545056155172385 8988823 20 17632290203396677144 960060 61 17894920628801605094 9709674 26 18189619530522516531 > 398.48 15.79 2.11 1.09 0.83 0.03 -0.14 -6.22 4.12 -2.34 -0.19 0.55 -0.05 1.21 > 815.823 > 231.6 > 2 5 10 $$$$