24979220 -OEChem-05092410103D 55 57 0 0 0 0 0 0 0999 V2000 -1.4556 -4.4183 0.2239 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 -2.1643 1.9799 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5292 -2.1293 0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 0.4414 -0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 -1.2992 0.8286 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9215 -1.0865 -1.3108 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 -0.3107 -2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7383 -1.0587 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 0.2712 -2.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1321 -0.1697 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9525 1.1621 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9334 0.8728 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 0.0156 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 2.1807 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 0.4664 2.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 2.6314 2.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 1.7743 2.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 -2.2786 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 -3.5894 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -3.4902 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 0.2907 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 -2.1644 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 3.0051 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 1.2482 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 0.6905 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 2.6053 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 2.0478 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9318 4.4559 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6279 0.4945 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2703 -0.9901 -2.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0931 -1.9328 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7128 -1.4337 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 0.8467 -3.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 -0.5486 -2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9484 -0.7806 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 0.6186 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5608 2.0677 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 1.4745 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 2.8616 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 -0.1273 2.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 3.6494 2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 -1.5623 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 2.1272 3.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 -3.4484 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 -4.2120 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8497 -4.0454 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 -3.3842 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -1.2871 -1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 0.9498 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8449 0.0099 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0268 3.3415 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 2.3481 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6522 4.8233 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3329 4.6367 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0107 5.0423 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 18 2 0 0 0 0 3 22 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 42 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 24979220 > 1 > 1 34 25 135 82 109 2 49 139 149 104 57 138 170 14 131 60 26 190 100 101 153 185 161 36 67 133 27 18 12 30 172 9 19 155 51 151 188 194 65 175 183 159 179 178 81 79 43 73 134 88 85 50 193 77 145 112 23 54 191 83 129 180 181 167 47 122 61 76 80 69 176 90 38 107 13 98 72 31 128 96 53 89 3 168 177 163 158 93 169 114 56 74 141 102 84 29 124 62 162 144 42 8 55 21 142 187 137 11 118 189 46 117 66 22 37 71 146 152 182 48 92 70 52 99 115 75 150 64 6 32 39 174 106 41 40 166 127 94 119 7 111 156 59 110 192 33 130 157 87 108 184 20 78 68 35 105 140 4 86 63 125 154 24 91 5 116 121 44 160 16 120 10 58 113 103 45 148 136 17 165 186 95 173 15 28 147 123 126 132 143 164 97 171 > 35 1 -0.46 10 0.37 11 0.37 12 0.1 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.57 19 0.29 2 -0.57 20 0.29 21 0.12 22 0.57 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 3 -0.57 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.37 43 0.15 48 0.37 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 6 -0.55 > 10.2 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 12 13 14 15 16 17 rings 6 21 23 24 25 26 27 rings 6 4 7 8 9 10 11 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 017D271400000001 > 86.7551 > 40.596 > 10165383 225 18266744589006674021 11578080 2 18262252130973180528 12035759 4 17622727518614802018 12712778 12 18267846351460999322 12788726 201 18189068644678568894 128993 33 18264467526089832793 13149001 5 18201996646901273504 14251751 93 18261673679569392190 14251757 17 18059566971522186664 14713325 29 17822592558908457698 151778 21 17904197032101067101 15664445 248 17255680227346941818 20465049 17 18130783405095563713 20600515 1 17467309698692200837 22907989 373 17896905320051159094 23114952 82 17841151370329220272 23557571 272 17976801400891573380 35225 105 17835567865378084428 484985 159 17558581056778362158 5283173 99 18412539921465870352 550186 7 17407346715607085944 70251023 43 17414681501804052599 7399639 24 17267763787306275200 > 553.39 7.09 5.34 2.46 6.77 3.15 -0.57 -1.9 4.63 -6.04 -0.38 1.35 -1.1 0.82 > 1149.896 > 314.2 > 2 5 10 $$$$