49791358 -OEChem-05102422453D 54 57 0 1 0 0 0 0 0999 V2000 2.7102 3.1067 -1.9452 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1696 -3.5079 -2.0145 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0734 -2.5948 -1.4955 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2872 -4.2166 -0.2892 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9457 -1.7804 0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0085 1.3542 -0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 3.1177 2.8772 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 2.2750 0.2011 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 2.4779 -1.6963 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1137 0.0088 1.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 2.1042 -2.1937 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 2.2084 1.9279 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1197 0.7299 2.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8427 -0.2543 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8642 2.4838 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 -0.7892 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1424 -0.6407 1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6578 2.9341 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 -2.0970 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 -1.7104 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8184 -1.5622 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3382 2.5710 -1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 -3.0827 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 2.0783 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6725 1.3145 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 1.6890 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3712 -0.5006 1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 1.3012 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 0.9153 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4061 1.7206 -1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7622 -1.7858 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1610 -3.0196 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0309 -3.8240 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1018 -3.0243 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 2.4198 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 0.6017 3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 0.4886 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 -0.5082 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6402 -0.2296 2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 4.0794 2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0148 2.9308 3.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 3.1631 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 -2.1168 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8309 -1.8569 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 2.7376 -2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 1.6679 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2518 -0.6717 2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1496 0.2571 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 1.0220 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 -0.3786 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1815 1.7507 -2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2143 -3.3058 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8947 -4.8572 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0072 -3.1820 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 31 1 0 0 0 0 5 34 1 0 0 0 0 6 29 2 0 0 0 0 7 12 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 15 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 9 24 1 0 0 0 0 9 45 1 0 0 0 0 10 27 1 0 0 0 0 10 29 1 0 0 0 0 10 50 1 0 0 0 0 11 24 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 31 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 2 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > 49791358 > 1.2 > 1 54 65 180 5 203 205 106 213 210 188 46 208 35 199 43 153 49 201 165 44 139 91 47 166 108 141 72 216 204 75 76 185 192 90 18 94 62 195 63 9 156 87 176 181 67 16 209 39 45 214 127 164 211 179 135 117 169 98 85 125 42 142 104 102 58 154 162 79 112 17 121 206 32 202 53 200 178 22 19 48 191 172 122 132 152 107 99 159 148 175 100 189 136 115 23 131 20 177 174 11 109 186 218 215 86 8 3 138 78 84 126 28 88 194 207 29 173 34 124 40 183 14 129 147 73 151 64 111 158 57 37 198 160 6 101 187 50 33 118 55 168 143 80 155 123 69 149 89 61 51 60 71 15 81 133 113 137 59 38 120 193 157 36 114 170 105 68 145 92 83 66 161 134 163 74 4 93 171 140 110 41 150 2 190 212 12 119 184 56 167 182 52 10 146 144 7 97 130 103 27 96 77 196 70 82 31 26 128 13 95 30 24 197 21 116 217 25 > 49 1 -0.08 10 -0.73 11 -0.62 12 0.45 13 0.14 14 -0.14 15 0.05 16 -0.15 17 -0.15 18 -0.11 19 -0.14 2 -0.34 20 -0.15 21 -0.15 22 0.46 23 1.16 24 0.41 25 0.09 26 -0.15 27 0.48 28 -0.15 29 0.54 3 -0.34 30 0.16 31 -0.04 32 -0.15 33 -0.15 34 -0.01 38 0.15 39 0.15 4 -0.34 40 0.36 41 0.36 42 0.15 43 0.15 44 0.15 45 0.4 46 0.15 49 0.15 5 -0.28 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.99 8 -0.57 9 -0.58 > 10 > 12 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 9 donor 3 8 9 22 cation 3 9 11 24 cation 5 1 8 15 18 22 rings 5 5 31 32 33 34 rings 6 11 24 25 26 28 30 rings 6 14 16 17 19 20 21 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 02F7C17E00000001 > 63.5911 > 60.956 > 10049733 73 18202557389358381415 10864689 126 18118396246867237863 10981352 41 18335695096396610347 11103572 95 18340762737558803219 11399510 152 17917136291163861601 11621639 148 18337942486134153032 117089 54 18409454687005442651 12342043 65 18412255121293234401 12422481 6 18341613754846847343 12522641 68 16741740962380828516 12623949 98 18335139829739196868 12661589 4 18336552710701881678 13008946 119 17554315197199336472 13383661 66 18269559330363213882 13383668 262 18120955033251650798 1361 4 18264209278570221091 13782708 43 18410008827927698883 14211702 104 18115304600906308771 14251740 57 18408040736305296297 15510800 12 18409440380601073487 15705408 1 16877951550267074837 16989378 47 16877952645694139517 20691028 202 11887410131305437027 20771845 140 18265888250349472776 20775438 99 17750800037298507162 21867126 195 18337102372734462410 24893989 43 18115865385485063970 25222932 49 17531229678719624272 255183 451 18261398844749648300 3862424 121 18338811017976959950 437795 70 18113344110764428963 46194498 28 18260544507668239708 474113 269 18272643589939808175 57359948 33 13335274529723289109 57816373 69 18410293636047282137 6712543 237 18343018930944346627 6823239 73 17822283553397582096 9831232 110 18334852797264338735 > 645.09 22.69 5.55 2.16 34.1 3.31 0.51 30.07 1.16 -3.96 -2.38 -2.79 -1.07 3.57 > 1386.833 > 360.8 > 2 5 10 $$$$