55402197 -OEChem-03292401043D 53 55 0 0 0 0 0 0 0999 V2000 3.9375 -1.1936 -2.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 -2.9451 1.3838 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 -3.2749 -1.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 3.5870 -0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0785 -2.6977 1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6628 2.4098 1.6465 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 3.3065 0.1462 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 2.0426 0.4705 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 3.8701 -0.8079 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 2.9260 -1.1464 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 0.3218 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 1.6216 1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -0.7241 1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 0.1598 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 -1.0479 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 -1.9318 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 -2.0937 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 4.0178 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 3.3344 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0409 0.6169 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 1.8479 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6984 -0.4554 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0983 0.4937 -1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 -1.6507 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 -0.7017 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4706 -1.7738 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 -0.0761 -2.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 -2.6969 2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 -3.4024 -1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 -3.8902 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 1.4304 2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 2.2124 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 -0.5386 2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 1.0069 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 2.2519 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 5.0193 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 4.1361 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 -0.3886 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3887 1.3115 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6361 -0.7968 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0674 -2.6725 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0410 0.7877 -2.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5187 0.1664 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 -0.3678 -3.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -2.5193 3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -1.8931 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 -3.6065 2.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -4.3969 -2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 -2.6532 -2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 -3.3010 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 -4.6172 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7454 -4.3286 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8985 -3.7237 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 27 1 0 0 0 0 2 16 1 0 0 0 0 2 28 1 0 0 0 0 3 17 1 0 0 0 0 3 29 1 0 0 0 0 4 19 2 0 0 0 0 5 24 1 0 0 0 0 5 30 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 21 2 0 0 0 0 9 10 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 55402197 > 1 > 1 62 120 140 93 68 98 191 155 95 32 58 103 133 31 224 199 10 36 99 21 125 192 210 214 123 139 117 228 78 124 85 195 70 44 14 126 53 164 39 57 43 116 64 142 204 175 230 2 188 180 92 80 59 35 211 108 11 145 48 181 146 141 22 163 186 183 87 90 77 94 157 129 137 38 114 5 50 130 225 176 170 46 208 26 19 202 150 9 24 51 61 131 16 216 152 109 213 91 4 158 8 187 75 218 168 215 25 166 33 69 86 89 67 42 205 112 189 49 182 207 55 74 113 227 73 184 219 79 222 149 7 60 160 102 66 47 178 198 223 154 3 54 106 29 169 83 6 148 143 122 110 63 171 167 172 41 217 45 18 88 135 101 115 200 203 105 111 84 72 196 119 201 81 221 118 162 177 194 220 190 134 97 127 23 136 212 15 185 165 52 226 159 30 28 147 138 151 132 100 17 82 229 209 76 128 71 174 156 27 173 121 20 153 65 13 34 197 104 193 161 144 179 107 12 96 40 56 206 37 > 37 1 -0.36 10 -0.23 11 -0.14 12 0.44 13 -0.15 14 -0.15 15 0.08 16 0.08 17 0.08 18 0.32 19 0.57 2 -0.36 20 0.05 21 0.46 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 33 0.15 34 0.15 35 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.36 6 -0.73 7 0.58 8 -0.71 9 -0.42 > 10 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 8 10 21 cation 5 7 8 9 10 21 rings 6 11 13 14 15 16 17 rings 6 20 22 23 24 25 26 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 034D5ED500000001 > 102.1888 > 50.757 > 10794284 68 11023808580330115330 11513181 2 17335072637784336294 12156800 1 16598457052022991652 12553582 1 18410575046404200833 12788726 201 18265612074992139823 13122387 1 17691958276662893185 13402501 40 17974845374069533321 1361 2 18128233770896232687 13773456 22 17905648632014557567 17909252 39 17987523611449463726 19319366 153 17681853807579180129 20764821 26 18188480397620955721 21197605 99 16823059819910331435 21315764 21 16665688421359071661 23559900 14 18411410722391330205 238 59 18409167748708635690 238918 7 17765146563928667280 3493558 16 17244449687396204646 394071 54 18267308823672425123 474144 1 16530889274956769035 5309563 4 18194393618711147453 6287921 2 17840879790772952379 6823239 73 18411416254113580296 > 563.13 8.82 5.96 2.13 5.26 2.81 0.19 -4.04 4.01 0.47 -0.75 -1.89 -1.36 2.49 > 1198.361 > 316 > 2 5 10 $$$$