25237170 -OEChem-04242421253D 56 58 0 0 0 0 0 0 0999 V2000 2.9004 -0.6358 -0.5527 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 1.7099 -2.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 2.2521 2.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 -2.5500 -0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5191 -2.3336 -2.0422 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.7772 -3.5254 -1.4385 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 2.4242 1.3975 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 3.4450 2.1321 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4455 -2.4651 -1.4083 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4245 -1.3306 1.7707 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 1.7064 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 0.5679 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 2.2284 -1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 2.2489 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 3.3131 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 3.2926 -1.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 3.8350 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2401 -1.7861 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 -0.4143 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 0.7489 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 -1.3747 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6679 0.6475 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -2.5539 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3025 3.8797 1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 -0.2115 1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3635 -1.2732 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5763 -2.1856 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 -0.4938 -2.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5778 1.8793 1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6383 -3.7210 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9435 -3.3527 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9745 -4.1204 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 -2.1554 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 2.3042 -3.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4364 0.7384 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 0.4976 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 1.8433 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 3.7490 -2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 4.6639 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 1.3998 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 4.7092 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2239 -0.1524 2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0231 -2.0148 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3412 -1.6026 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 -1.4245 -2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 -0.4423 -3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 0.3310 -2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -4.3279 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9836 -3.6648 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2605 -5.0293 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 2.0384 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 1.7689 -4.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 3.3523 -3.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 2.1755 -4.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -1.0016 2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 -1.0263 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 34 1 0 0 0 0 3 29 2 0 0 0 0 4 33 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 51 1 0 0 0 0 8 24 2 0 0 0 0 9 21 1 0 0 0 0 10 33 1 0 0 0 0 10 55 1 0 0 0 0 10 56 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 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 23 1 0 0 0 0 18 27 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 20 29 1 0 0 0 0 21 26 1 0 0 0 0 22 40 1 0 0 0 0 23 30 2 0 0 0 0 23 33 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 31 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 30 32 1 0 0 0 0 30 48 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > 25237170 > 1.2 > 1 49 122 153 4 107 74 134 93 125 58 133 155 106 92 124 175 176 53 5 192 117 91 169 131 112 204 146 209 61 83 70 170 44 149 18 135 110 33 183 148 32 73 94 207 141 104 45 184 142 8 14 140 211 108 150 139 145 34 22 166 64 100 65 2 23 156 123 167 116 27 31 120 87 177 182 129 30 206 162 163 75 36 173 160 63 15 188 99 130 174 89 161 109 132 96 54 80 165 68 17 26 40 119 69 56 193 126 137 144 88 62 101 21 81 51 128 199 35 48 3 60 147 136 138 71 42 203 105 102 43 7 76 37 190 197 196 194 77 172 13 168 11 47 20 187 67 59 25 82 9 46 39 111 201 12 157 185 50 90 10 205 55 164 121 113 28 159 186 19 200 29 79 66 171 103 41 178 189 95 52 24 38 57 208 115 202 72 191 154 143 98 16 195 6 179 151 210 198 152 180 78 85 97 84 114 181 86 127 118 158 > 48 1 -0.36 10 -0.8 11 -0.14 12 0.42 13 0.08 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 0.08 19 -0.14 2 -0.36 20 0.09 21 0.13 22 -0.15 23 0.09 24 0.3 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.54 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.54 34 0.28 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.06 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.52 50 0.15 51 0.37 55 0.37 56 0.37 6 -0.52 7 -0.37 8 -0.51 9 0.91 > 10 > 13 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 8 acceptor 6 11 13 14 15 16 17 rings 6 18 23 27 30 31 32 rings 6 19 20 21 22 25 26 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 018116B200000001 > 136.1144 > 66.064 > 10675989 125 17839173357933854705 10815517 723 18049731720033013458 10928967 22 18126865995304614675 11014199 57 18270392793988284051 11513181 2 18129111013724285662 12156800 1 12022163225955724449 14114211 68 17899146184968059095 14674994 50 17831004737451822244 14747281 78 16009017372634046013 15003188 105 17985541406062496373 15484559 13 13522983498494720767 17138139 8 18198929052662827988 19026451 147 18129083692904377087 19315092 285 18198608025168472599 19319366 153 17908134730921149823 20764821 26 17764589119806425160 20775530 9 18335985272533873136 21315764 21 18040988532101005269 238 59 18044375152178371649 463206 1 18341619213286037609 469060 322 17679025894644606902 474144 1 18192738702897067229 5080951 261 16959275567123035850 581034 39 17697606485275555982 66674814 147 18187081771954997594 86090 222 17114377603406598523 > 644.56 9.64 6.41 2.85 3.24 0.82 1.71 -11.02 1.23 -4.18 -0.51 1.2 2.17 -5.82 > 1391.879 > 353.1 > 2 5 10 $$$$