68225767 -OEChem-04192419203D 51 54 0 1 0 0 0 0 0999 V2000 3.9237 3.4084 1.4047 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 -0.7939 -2.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -1.4470 0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 -1.5848 1.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7184 0.4014 1.4088 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4832 -0.8617 -0.0523 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 2.7957 -1.5659 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 0.9077 -0.8661 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3868 -0.3929 1.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8541 0.5864 -2.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7860 -0.2405 -0.9992 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 -0.2724 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 0.7960 1.5023 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8045 -0.1589 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 -2.2799 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 -1.9269 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 1.0535 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 1.2585 2.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 -3.6857 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 -3.2579 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 -4.1537 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 0.4619 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 -1.1396 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 1.6475 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 1.6616 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7595 0.0661 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 2.8148 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 3.3442 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 0.1506 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 -0.1022 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 0.9437 -1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 1.6921 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 0.4336 3.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 1.6239 3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 2.0646 3.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0327 -0.2605 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3268 -4.3645 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 -3.7067 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 -5.2206 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 1.2127 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 1.2481 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3862 -1.2139 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 4.2532 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5576 0.4475 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 0.5946 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5117 -0.7992 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3714 -0.6213 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9091 -0.3627 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0765 1.2976 -2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0898 -0.9944 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2440 -0.1539 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 23 2 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 12 1 0 0 0 0 4 15 2 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 5 36 1 0 0 0 0 6 23 1 0 0 0 0 6 30 1 0 0 0 0 6 42 1 0 0 0 0 7 25 2 0 0 0 0 7 28 1 0 0 0 0 8 22 2 0 0 0 0 8 31 1 0 0 0 0 9 26 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 29 1 0 0 0 0 10 31 2 0 0 0 0 11 29 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 29 2 0 0 0 0 27 28 2 0 0 0 0 28 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 31 49 1 0 0 0 0 M END > 68225767 > 0.8 > 1 29 32 69 70 79 106 174 134 137 24 155 47 100 195 169 142 61 116 15 198 98 105 101 188 146 52 196 135 23 133 60 89 193 120 183 161 94 82 190 31 122 126 186 131 28 172 164 158 124 42 59 51 128 68 191 9 141 123 62 36 154 78 151 65 184 197 76 153 114 166 34 199 54 73 189 145 163 160 150 138 159 156 152 86 149 118 66 81 63 192 194 91 92 7 185 147 88 4 140 173 139 178 93 58 107 71 85 27 50 108 64 33 72 103 104 168 22 21 129 113 181 25 167 41 97 18 176 87 83 95 90 177 44 96 99 170 125 180 111 77 39 43 187 102 144 48 200 136 19 30 75 55 8 148 45 130 179 127 38 143 110 12 13 37 84 20 11 67 171 16 46 14 162 80 6 74 115 49 182 5 40 165 10 132 175 26 53 56 121 17 109 119 57 157 3 35 112 117 2 > 43 1 -0.19 10 -0.62 11 -0.9 12 0.05 13 0.55 14 -0.2 15 0.14 16 -0.02 17 0.05 19 -0.11 2 -0.57 20 -0.15 21 -0.15 22 0.41 23 0.62 24 -0.15 25 0.16 26 0.1 27 0.19 28 0.16 29 0.41 3 0.33 30 0.3 31 0.47 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 47 0.4 48 0.4 49 0.15 5 -0.87 50 0.4 51 0.4 6 -0.73 7 -0.62 8 -0.62 9 -0.9 > 6 > 15 1 11 cation 1 11 donor 1 2 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 9 cation 1 9 donor 3 3 4 15 cation 3 5 8 22 cation 3 8 10 31 cation 5 3 4 12 14 15 rings 6 3 15 16 19 20 21 rings 6 7 17 24 25 27 28 rings 6 8 10 22 26 29 31 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 30 > 04110AE700000001 > 104.1405 > 76.396 > 10764073 3 15726369104988999328 11578080 2 17970917884956088228 12035758 1 18335409193562007248 12788726 201 16677239778840890683 13140716 1 18196396890142231506 13402501 40 17894912905901930412 13583140 156 17603877722885319218 13911987 19 18189076255962043150 14739800 52 14924515272151075876 15238133 3 15647324269228423492 17349148 13 18272090483069942000 17909252 39 18263639585222967221 19319366 153 18200583800467002143 20642791 105 17835513100556054992 22182313 1 18190478231586538355 23557571 272 17168441415135988435 23559900 14 18335987540223949017 23598288 3 17344069559719998961 238 59 18261117348208105167 25222932 49 16339153564441217247 350125 39 18121240893696002874 46194498 28 18187362113128965783 484989 97 18268719491862308362 495365 180 18410857711065792216 6287921 2 18260275170057390349 6669772 16 18340763849105837902 70251023 43 17764880091347107102 > 579.99 10.92 4.13 1.93 14.19 1.69 0.27 -1.79 -4.18 -6.19 0.17 1.35 -0.92 0.94 > 1277.724 > 312.7 > 2 5 10 $$$$