4062576 -OEChem-04192423213D 53 56 0 0 0 0 0 0 0999 V2000 -2.8277 -0.6361 -1.5728 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 1.7288 -1.2991 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 2.8333 -0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 2.6919 1.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2688 -0.7482 -1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 0.5559 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6838 -1.3071 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 1.6265 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 1.6468 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 0.4428 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1979 0.7435 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 -1.7545 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 0.6958 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 -0.2315 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1613 2.8117 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 -2.6872 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9485 -0.4513 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 2.6154 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 1.7505 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 -1.5228 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5599 0.1197 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1631 -2.1118 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8139 -2.4630 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5361 -0.8205 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 -3.2104 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3372 -0.9744 2.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 4.1273 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4618 -2.3540 2.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2070 -3.1170 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6326 -1.3971 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7705 0.2107 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4417 -0.5145 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 -1.4268 -2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 -2.4500 -2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 -2.3231 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 -0.0438 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6060 -3.3664 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8576 0.6256 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 3.3860 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 1.8465 2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8012 -1.8490 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8943 1.1210 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5115 -3.4675 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5839 -0.5330 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2945 -4.2845 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5431 -0.3077 2.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9095 4.0348 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 4.8773 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 4.4787 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7646 -2.7613 3.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1351 -2.9332 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8800 -4.1314 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4223 -3.0743 -1.8312 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 12 1 0 0 0 0 2 6 2 0 0 0 0 2 15 1 0 0 0 0 3 8 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 19 2 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 7 16 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 13 1 0 0 0 0 9 18 2 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 27 1 0 0 0 0 16 25 1 0 0 0 0 16 37 1 0 0 0 0 17 26 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 28 2 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 4062576 > 0.8 > 2 145 105 25 159 117 144 152 115 37 111 74 94 51 155 70 132 15 33 88 39 54 116 26 69 103 49 149 75 9 131 92 134 89 158 65 135 138 58 95 154 4 122 28 100 98 52 84 66 147 67 31 13 22 7 48 63 16 146 86 12 142 21 42 156 40 76 123 140 112 50 64 57 34 143 46 102 6 85 56 128 5 41 68 125 109 87 118 38 27 130 61 20 137 43 127 107 99 60 81 19 119 30 73 71 120 157 29 93 114 104 80 96 82 126 136 55 121 36 133 106 139 101 24 11 150 110 45 62 8 90 44 151 77 72 91 59 108 79 14 113 47 23 129 78 18 32 53 148 97 35 153 124 10 3 1 83 141 17 > 39 1 -0.84 10 -0.15 12 0.37 13 -0.15 15 0.48 16 -0.15 17 -0.15 18 0.16 19 0.16 2 -0.62 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 -0.15 29 0.14 3 -0.62 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.51 50 0.15 6 0.41 7 -0.14 8 0.31 > 5 > 7 1 4 acceptor 3 1 2 6 cation 3 2 3 15 cation 6 14 20 21 22 23 24 rings 6 2 3 6 8 10 15 rings 6 4 9 11 13 18 19 rings 6 7 16 17 25 26 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 003DFD7000000002 > 106.7975 > 35.659 > 10169797 241 18335974359713305146 10764073 3 18201173053005527873 10928967 22 18336816584808369027 11135609 12 18409447016330852880 11552529 35 16626004130408639047 117089 54 18189626097417599843 11809386 21 18189043201767028162 11991303 11 17751348496692005581 12107183 9 17846787299619204273 12342043 65 18411135861516263440 12422481 6 18060424620625214959 12633257 1 17346318245181137069 12988421 55 16337185502820835000 13103583 49 16845572049599116806 13383661 66 16951712326855872003 13540713 4 18270095973288902392 1361 87 18186797002527795891 13690498 29 18409728418382738540 13782708 43 18334855013720859762 14251764 30 18262524804907189483 14647877 103 11887664105432894202 14767858 380 13045943529457730667 14950920 106 17489309749891028227 15082195 135 12540689366551443360 15238133 3 15338848611101098074 15361156 5 18410287025844759381 15475509 84 17346888848750976104 15510800 12 17823699875030420147 15721738 202 18041008375192349454 15728490 83 18126290736186958862 1768 210 8718834171831568851 19246450 95 17345205410717965371 21682296 61 18412823620866589663 21792965 302 9222931640817529529 23559900 14 17986649516990927952 2748736 6 9007060141215206462 2838139 119 8790614701496813578 3089732 80 18408040736184210882 3459 39 13038914334504553035 354706 132 17751371573403600342 3737641 26 18411133679556624592 4073 2 18336542704002932140 437795 150 18196666090572395918 439807 62 18335702698473211822 4435113 14 18189632672669690890 46194498 28 18114177588529622940 474113 269 18128251380747916943 484989 97 18411142403680233610 513202 73 18409169909356734153 5486654 36 18200875076068380944 56633871 153 18198058273850433823 6201320 77 17970654946605118203 6679774 75 16112089702911017714 7918774 8 18187931732776395675 7970288 3 18262520424125326851 8863177 126 18411138056387034938 999808 66 18411422787075796726 > 576.88 17.07 4.48 1.79 14.1 1.6 0.38 -18.97 2.82 -1.73 0.02 -2.52 -0.19 4.31 > 1266.249 > 307.8 > 2 5 10 $$$$