72678406 -OEChem-03282407523D 73 78 0 1 0 0 0 0 0999 V2000 1.2138 3.5343 -1.7812 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 4.1505 -0.4357 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 -3.8721 1.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8244 -2.5738 -0.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 2.2964 0.4380 N 0 0 1 0 0 0 0 0 0 0 0 0 1.7308 -2.1930 0.2791 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8142 1.2201 0.1233 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -0.2389 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 1.0813 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -0.5317 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -1.3956 1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 0.0037 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 2.5735 0.4269 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4596 1.2919 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -1.0566 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 -2.5981 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0603 -0.8857 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 -2.4101 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 3.4335 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 -0.0931 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9161 -2.8987 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 3.5254 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 -3.1407 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3998 -2.7201 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 -2.2855 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6331 -3.7688 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9502 -3.9796 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4811 -0.6276 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 3.4412 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4816 -2.8348 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5989 -2.0159 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 3.4919 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 3.3979 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 3.4991 -1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 3.4050 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 3.4557 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9300 -1.6811 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 1.1977 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 0.9642 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3881 -1.2824 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 0.3585 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 -1.0355 2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 -1.7314 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 3.0211 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -1.3634 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 -0.2585 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 -3.3375 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 -3.0957 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 2.0148 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 -1.3279 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 3.4475 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1153 4.3969 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 2.9941 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 4.3249 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -2.4529 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4799 -3.9199 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2639 -2.8415 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1174 -1.9018 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -2.9499 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6651 -4.7004 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3551 -3.0733 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4329 -4.8684 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0219 -4.1045 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3100 0.0632 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 -3.9147 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 4.7349 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 3.3568 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 3.5382 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 3.3705 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6215 3.4608 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8229 -2.2935 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8279 -1.0283 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0956 -1.1169 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 22 1 0 0 0 0 2 66 1 0 0 0 0 3 21 2 0 0 0 0 4 31 1 0 0 0 0 4 37 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 15 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 16 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 50 1 0 0 0 0 19 29 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 28 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 30 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 31 2 0 0 0 0 28 64 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 35 36 2 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 M END > 72678406 > 1 > 2 18 152 87 9 48 84 144 104 19 52 110 38 181 64 129 153 49 29 60 28 10 50 75 99 165 163 31 80 65 174 134 108 142 155 13 156 4 45 145 88 69 139 114 61 151 169 115 166 157 176 130 105 123 121 160 126 92 77 122 46 16 95 141 33 8 72 179 132 40 71 1 133 15 131 35 53 124 76 56 180 23 118 106 149 136 98 55 94 5 167 3 111 83 102 12 21 63 97 158 125 20 138 143 51 146 58 177 82 162 41 91 25 137 173 44 168 81 79 68 43 172 73 90 135 140 120 128 62 100 178 70 171 170 24 26 86 34 119 57 32 30 78 117 164 113 148 107 67 101 112 85 36 96 147 11 66 14 42 109 103 47 116 89 175 39 150 37 22 93 74 17 27 159 127 154 7 161 59 6 54 > 39 1 -0.19 12 -0.18 13 0.45 14 -0.33 15 0.3 16 0.3 18 0.06 19 0.41 2 -0.68 20 -0.15 21 0.57 22 0.28 25 -0.15 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 0.08 32 0.19 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 4 -0.36 49 0.27 5 -0.81 59 0.15 6 -0.66 64 0.15 65 0.15 66 0.4 67 0.15 68 0.15 69 0.15 7 0.03 70 0.15 8 0.18 9 0.27 > 8.6 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 5 18 23 24 26 27 rings 5 7 12 14 17 20 rings 6 17 20 25 28 30 31 rings 6 29 32 33 34 35 36 rings 6 5 8 9 12 13 14 rings 6 6 8 10 11 15 16 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454FC0600000002 > 103.6844 > 66.147 > 10050765 1 18412543211432054417 10190108 129 17402899315822416159 10290309 65 17470190492688479724 10670039 82 17400658022031058310 1100329 8 18122911923394466977 11135926 11 18123176060468665167 11488393 25 18269568289158487267 11578080 2 17750771347491943797 11763715 3 17977689531989964022 11963148 33 18052812843392334279 12156800 1 15792834634817972260 12788726 201 17541106364244150658 13540713 5 18201171996485888673 140371 6 17842284657395500609 14068700 675 18339082583836286062 14784336 7 18115866300714050530 15264996 44 18343309188934050958 15320294 125 17754429547627764552 15324884 4 17770184242390759115 15351339 4 18335428963544162848 15444296 9 17824242990159645693 15815584 197 18049744084684254215 15876981 60 18048332058941788454 15927050 60 17981321514838015623 17686467 74 18270391686947219922 18681886 176 18340765953904434002 20028762 73 17477765049440166823 20101258 96 18263940847050330411 20771845 171 17969784270523071013 20775438 99 18196360648902901367 21344244 246 18338237171316539298 21583282 1 18197493137483742239 21703447 108 18410567396793178994 21792938 131 18340767134834921392 22311459 1 18122342652240592273 22899556 105 18340504342734158438 22956985 138 18335408050704970370 23559900 14 18341321228513134675 255183 451 18343585122585720271 3298306 158 18051979413503704304 4017518 198 18053391187299315716 4280585 95 18266171738805235586 5171179 24 18411416172614989072 59755656 215 18195244645048380373 6057620 51 18263090916848935198 6608658 132 17974587792761196950 6669772 16 18195808694138727182 6700243 42 17556604053573502862 70251023 43 18409449176862985203 > 721.62 14.11 7.52 1.28 13.71 3.02 0.1 -14.66 3.81 -10.8 0.91 -1.26 0.13 0.41 > 1576.939 > 395.8 > 2 5 10 $$$$