54436473 -OEChem-04252410413D 41 42 0 0 0 0 0 0 0999 V2000 0.5658 1.6909 0.6819 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 3.0996 0.3598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 1.2373 2.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4594 0.2247 0.4508 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 -0.2248 -2.2937 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5191 -2.3987 -0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6062 -2.2889 1.8675 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8174 -1.5025 0.3773 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 2.4412 -1.7941 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 2.5193 1.4504 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8933 -0.5784 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 1.1553 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 0.0558 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 -0.3269 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 0.7841 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8288 0.9144 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 0.0941 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0834 0.1303 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -1.8949 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 -1.1188 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1130 0.0676 -1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 -0.4775 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1438 -2.5024 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3339 -1.7938 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4531 -1.5161 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3924 -0.3300 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5626 -1.1218 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 1.8617 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4568 1.7990 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 -0.4698 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 0.1056 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0685 1.1541 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -2.4599 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 -1.4325 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9932 0.6863 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 -3.5284 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2481 -0.0151 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2456 1.1165 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7318 -2.4621 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3452 -3.3061 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4584 -1.1371 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 4 22 1 0 0 0 0 4 38 1 0 0 0 0 5 17 2 0 0 0 0 6 24 1 0 0 0 0 6 40 1 0 0 0 0 7 25 1 0 0 0 0 7 39 1 0 0 0 0 8 27 1 0 0 0 0 8 41 1 0 0 0 0 9 28 3 0 0 0 0 10 29 3 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 13 2 3 0 0 0 12 28 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 16 2 3 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 20 25 1 0 0 0 0 20 34 1 0 0 0 0 21 26 2 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 37 1 0 0 0 0 M END > 54436473 > 1.2 > 1 134 159 102 202 177 185 20 38 63 191 118 42 90 9 138 198 89 192 21 132 25 161 194 140 92 96 114 136 16 116 142 128 168 41 95 162 72 188 200 129 78 152 43 108 147 131 176 137 23 69 45 182 26 169 68 98 44 55 163 135 160 167 3 17 58 179 170 154 124 143 91 27 24 5 74 85 15 57 64 83 28 181 50 53 197 175 113 56 2 121 109 65 70 155 150 187 54 31 6 130 97 178 14 100 87 66 122 146 133 107 71 4 153 190 172 186 11 48 111 61 37 166 199 84 151 30 156 171 110 157 10 19 73 99 77 117 119 88 49 174 7 33 141 34 189 196 180 47 22 145 82 183 94 120 123 201 18 125 144 164 173 103 106 80 104 101 127 52 193 60 36 8 79 13 39 115 86 59 67 148 165 195 12 32 76 112 126 158 62 40 46 81 75 184 29 51 35 105 93 139 149 > 41 1 1.33 10 -0.56 11 0.03 12 0.05 13 -0.18 14 0.09 15 -0.17 16 0.08 17 0.47 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.08 28 0.49 29 0.49 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.53 40 0.45 41 0.45 5 -0.57 6 -0.53 7 -0.53 8 -0.53 9 -0.56 > 5 > 11 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 acceptor 6 11 18 19 22 23 24 rings 6 14 20 21 25 26 27 rings > 29 > 0 > 0 > 0 > 2 > 0 > 1 > 120 > 033EA27900000001 > 73.318 > 55.85 > 11135609 12 18262233430289142610 117089 54 18192155008727243707 12592606 108 18272925047367527255 12633257 1 16056593304886610145 12760667 363 18344143696652690627 13009979 54 18342743987743273416 13103583 49 16415191308366032054 13402501 40 18334857225138939283 13533116 47 18271520991976676768 13668630 136 18259983764821158118 13673619 4 18040714788386992069 13685833 64 18411416211306435806 13782708 43 18115020931117413851 14767858 380 13840261494609363423 15064986 266 18341057324521672032 15183329 4 17312816070063986657 15352257 5 18187645834115641547 15537594 2 18060410331395667566 15721738 202 18201435870559785986 16728433 281 16010970028576907263 19784866 240 18408323276307282868 21033648 29 11095872753787922574 21033650 10 16226319327483562253 21267235 1 18343865502878078358 21344244 181 18113621213348309898 21365058 113 18113619010352035221 21623969 137 18342739611155592750 23522609 53 17344926302173783137 23559900 14 18113891698178578709 23569914 2 12533094807874420123 23569943 247 17902227807261426994 2838139 119 8286201638773256043 3004659 81 18113330933672460016 3383291 50 18411133653961907731 34797466 226 17096083722995688797 4098825 35 18040431092527600533 437815 12 18408038529140148177 4461854 278 17846785126361517726 46194498 28 17821722862633382092 5104073 3 17988353759823421122 54039377 194 18412830170744418318 59682541 35 18342163489554917568 6009941 240 18337668590803749293 6431902 208 18341613693915594730 999808 66 18411422804129019899 > 549.61 20.69 2.78 1.46 2.36 0.52 -0.16 -16.79 -0.12 1.6 0.39 -1.49 0.31 0.6 > 1175.964 > 302.8 > 2 5 10 $$$$