25346965 -OEChem-04262421513D 51 54 0 1 0 0 0 0 0999 V2000 -4.3781 2.7373 -0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 2.3684 0.7392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -2.9269 2.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 0.6984 0.1179 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 -2.3660 0.7917 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 1.0230 0.3379 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5923 -2.1177 0.7664 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1783 0.0961 -0.0753 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4659 -0.2336 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 0.0521 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 -1.4553 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0719 -1.4006 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 2.4505 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1072 0.4694 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 1.9615 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5583 1.9966 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 1.2814 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0021 -0.8367 1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 1.5256 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8847 0.6478 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2104 -1.7903 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 -2.1330 1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 3.8114 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 3.3222 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4618 -1.9536 -1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 0.3149 -2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6119 -0.9014 -2.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 4.2473 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3527 -3.3315 -1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 -3.4541 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 -4.1033 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6073 0.5412 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 0.1619 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7183 0.1131 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2208 1.5564 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1025 0.0339 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -0.6580 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 0.4626 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3891 1.6033 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -3.2415 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 0.0554 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7312 -2.7377 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 4.5474 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 3.7341 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8423 -1.3467 -2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 1.0088 -2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4387 -1.1556 -2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 5.3071 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6480 -3.8033 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 -4.0105 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7703 -5.1790 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 22 2 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 12 1 0 0 0 0 7 30 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 2 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 11 21 2 0 0 0 0 12 25 2 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 13 23 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 24 2 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 26 1 0 0 0 0 20 39 1 0 0 0 0 21 27 1 0 0 0 0 21 42 1 0 0 0 0 23 28 2 0 0 0 0 23 43 1 0 0 0 0 24 28 1 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 25346965 > 1 > 9 153 130 190 15 49 136 42 12 202 18 213 110 201 133 173 166 148 131 31 189 143 3 134 58 205 120 158 61 80 45 96 179 174 121 185 160 32 89 123 204 138 146 207 119 23 112 151 118 5 20 53 155 30 162 46 14 115 64 198 159 71 145 68 98 39 178 208 94 194 13 157 147 164 82 193 142 152 181 168 8 203 37 11 140 210 209 217 163 127 175 54 7 10 65 182 40 169 188 4 156 165 122 206 59 6 192 21 154 167 197 183 43 103 78 33 44 172 60 92 72 1 52 114 48 135 62 70 2 84 100 79 200 171 86 25 41 170 88 90 116 106 184 196 124 139 176 87 104 85 55 95 63 66 161 67 117 28 199 29 35 215 113 129 137 47 211 150 24 77 216 107 128 36 38 101 144 141 187 195 212 177 97 56 50 16 149 81 109 186 74 99 76 51 27 132 83 26 69 191 91 93 57 214 102 17 34 22 126 125 73 105 180 19 108 75 111 > 46 1 -0.57 10 -0.01 11 0.12 12 0.17 13 0.09 15 0.12 16 0.54 17 0.62 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.62 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.16 31 -0.15 33 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.37 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 6 -0.55 7 -0.62 8 0.44 9 0.03 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 6 13 15 19 23 24 28 rings 6 5 9 10 11 18 22 rings 6 7 12 25 29 30 31 rings 6 9 11 20 21 26 27 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 8 > 0182C39500000009 > 94.5643 > 55.849 > 10042902 136 18341054098558556541 10169797 241 18338799026359366522 10462674 296 17481414298563313886 10622 236 17824809053985637578 10677351 27 18190472730281869571 10928967 22 18409168814061076299 11186622 123 18334570239797685794 11227688 84 18044393827176054089 11315621 246 18266186036967876124 11455722 242 18409164429527584290 117089 54 18271252723782081583 11991303 11 18044646513251243797 12107183 9 18342466954806914353 12422481 6 17132117965510665789 1361 4 18270688571960146622 1361 87 18343577417672841109 13690498 29 18260270729088294557 13782708 43 17489588939902861438 15001296 14 18337099185371855899 15021287 119 13470406647686978026 15119646 57 14056989491841447815 15250474 111 18189047591002273194 15320295 44 18189631466553579060 15684393 108 17458070356824382491 15799311 1 18269855128395953787 17138139 8 18261110764513844650 18393751 57 10375595966987949989 19246450 95 11814516757536643782 20775530 9 18338797922615918641 21196832 93 18411989091667162686 21307412 95 18341607119285990229 21599406 157 17167858677556695007 23516275 137 17831044345961993051 25222932 49 18269546290694465964 2748736 6 8430323402639103879 4408954 87 16185778503815656145 4435113 14 17416142580768985566 444735 86 18335694005095271474 44880168 125 17489588960982429727 463206 1 18334574659746372931 50742298 180 12247404561254339871 7970288 3 18413105061045335215 86090 222 16629981957351236030 8863177 126 18272932747521007068 > 600.43 18.36 5.52 1.67 2.38 0.9 -0.02 -16.49 -6.74 -7.08 0.36 2.31 -1.37 -1.71 > 1317.083 > 320.8 > 2 5 10 $$$$