3035672 -OEChem-05082421573D 49 51 0 0 0 0 0 0 0999 V2000 0.7035 0.6659 0.3554 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -0.1100 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 -0.8491 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 1.3337 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 -0.7388 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 1.3661 1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 0.7543 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9489 -0.1722 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 0.1230 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 0.2129 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -1.2186 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 0.8175 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0015 -0.3870 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0951 -1.2757 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7481 0.7604 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4518 -0.2716 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5800 -0.2861 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0435 -1.2929 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1720 0.8539 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3858 -1.1865 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5142 0.9605 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1210 -0.0598 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4867 -0.6032 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8246 -1.9075 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 -0.4375 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 1.9246 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 1.8404 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 -1.2582 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 -1.2883 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 0.9240 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 2.4159 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 0.2682 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9737 1.8084 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4072 -0.9419 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 0.6200 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 -0.3089 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3433 1.2637 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 -1.9969 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 1.6341 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 -1.4419 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 0.1137 -1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 -2.0910 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1243 1.5268 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6046 -0.3314 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4789 -2.1734 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7080 1.6546 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8582 -1.9805 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0866 1.8381 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1660 0.0234 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 3 5 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 2 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 M END > 3035672 > 0.8 > 1 50 7 36 15 22 69 64 34 9 32 25 33 6 14 74 67 44 72 43 68 10 66 2 59 79 51 65 63 31 47 3 70 48 26 28 77 55 53 58 20 54 62 24 40 75 8 80 76 61 60 12 16 41 38 56 39 27 45 5 37 49 52 57 11 19 17 46 35 73 29 30 18 23 13 71 21 78 42 4 > 28 1 -0.81 11 -0.15 12 -0.15 13 0.14 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 0.14 20 -0.15 21 -0.15 22 -0.15 38 0.15 39 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 6 0.27 7 0.27 8 -0.14 > 7.2 > 4 1 1 cation 6 1 2 3 4 5 6 rings 6 16 18 19 20 21 22 rings 6 8 11 12 14 15 17 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002E521800000001 > 46.6042 > 20.297 > 10 15 9151170956612817672 10066227 49 18262799558545568154 10162869 55 11170201994783293715 10299344 5 18334576841304753143 10319688 140 16342874118289860318 11315181 36 17313104156082003581 11524674 6 17418372519774270327 11638347 137 12031794664616206716 11719270 70 18272086072239580470 11724838 91 11314313853705879793 12082328 90 18040995129576667639 12166972 35 18260268568134357517 12592606 108 17632290207812911663 13533116 47 15357964634858449928 13673619 4 17846777403577451633 13685833 64 17775566442451460840 13835254 42 14418396747409031350 13885169 127 18411418380623804977 14123256 10 18411700985060493078 14251752 14 18413386523385089629 14251764 18 17846501417663221257 14251764 46 17847061082357038094 14347424 109 14476954597995043146 14933364 13 18186237334055736101 15183329 4 17918274246900763375 15461852 350 12035738617536458729 1577012 14 15140949631285639789 15849732 13 17458064876018903407 17093844 174 12967129420262968855 18006028 8 16487254369987096377 18365409 1 15647631058641995306 20157964 124 17313105250940006806 20281389 69 9583516516677631002 21095086 128 18187081772124139835 21150785 3 17240483610819380520 21267235 1 18060140941997855192 21792961 116 18271239417888436924 220451 1 17240473711600213291 22224240 67 11314030183932399800 22956985 138 17484816913943033630 23035841 295 17704070707223838359 23081809 10 14996548578650071513 232437 2 18410856578122938307 23516275 137 18115601322648845067 23559900 14 17987506177781382361 246663 6 17918278645179480662 249057 3 17632292402087402087 28498 318 17632578227649816181 29717793 49 16558751238706653216 3004659 81 18412539924864032497 3178227 256 18130791178385008858 335352 9 17989202668039968215 34797466 226 17167864166956876790 4073 2 17676492786583112859 4098825 35 17895751794719437749 4107672 100 18114175299380736365 4325135 7 18411139125933852222 5283156 175 18342740689524147518 5470011 282 18335425669103826302 5758199 1 14634867535696570553 59682541 35 10665234760486483559 59755656 215 17775568615362066983 59755656 520 17894343406514480675 67123 10 17822013124854489359 > 447.77 27.4 1.32 1.03 18.24 0.03 0 4.32 -5.17 -0.27 0.18 -0.47 -0.22 0.33 > 935.894 > 250.1 > 2 5 10 $$$$