56593128 -OEChem-04252400443D 49 52 0 0 0 0 0 0 0999 V2000 2.0912 0.1809 -2.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 0.3868 2.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 0.1541 0.7177 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 -0.1487 0.5729 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 -0.7047 -0.6101 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4774 -0.4893 1.4414 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 0.0164 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.1908 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 1.3406 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 -0.1839 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 -2.2537 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 1.2933 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -1.1968 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2985 2.5600 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 -0.7036 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -3.3225 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 2.4656 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0222 -2.2657 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 3.7324 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 -0.0067 1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5656 -3.3285 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6756 3.6851 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2874 -0.1436 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1370 -1.1642 2.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1352 1.1006 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 -1.0536 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9182 1.4350 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 -0.7195 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8532 0.5249 -1.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 -2.2870 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 0.3728 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 -0.3813 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 2.6245 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 -1.0781 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 0.7185 -2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 -4.1496 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5499 2.4306 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 -2.2699 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 4.6827 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2266 -4.1604 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 4.5983 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3537 -2.1995 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0631 -0.6381 2.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4936 -1.1824 3.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 1.8342 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3525 -2.0349 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8025 2.4051 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7310 -1.4291 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4629 0.7851 -2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 35 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 15 2 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 13 18 2 0 0 0 0 13 32 1 0 0 0 0 14 19 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 21 2 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 56593128 > 0.8 > 1 140 178 162 55 90 179 153 138 166 204 100 208 191 10 152 72 187 180 69 144 158 200 7 63 26 195 198 88 42 150 31 96 76 32 86 125 54 123 101 160 85 207 172 70 82 163 19 34 168 175 36 87 11 58 53 183 92 171 182 197 8 48 59 201 15 118 103 89 173 35 156 2 133 106 186 102 52 39 50 114 27 107 95 190 83 105 194 135 202 167 23 157 127 81 199 185 67 174 128 47 93 121 77 62 176 126 57 108 154 80 149 110 5 49 142 66 43 25 6 65 68 203 196 74 45 79 170 181 164 28 143 56 9 120 134 24 4 99 51 84 177 116 22 161 61 91 119 169 3 137 193 129 18 113 124 78 14 111 130 97 132 148 44 29 117 104 75 109 189 21 41 73 131 147 136 155 30 71 165 151 188 192 12 141 17 38 13 145 37 20 139 205 98 184 64 46 60 159 33 94 16 206 146 122 112 40 115 > 46 1 -0.68 10 0.11 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.64 21 -0.15 22 -0.15 23 0.12 24 0.3 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.71 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 0.83 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.71 6 -0.48 7 0.75 8 -0.14 9 -0.14 > 6 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 5 3 4 5 10 15 rings 6 23 25 26 27 28 29 rings 6 8 11 13 16 18 21 rings 6 9 12 14 17 19 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F8AE800000001 > 121.3786 > 45.732 > 11545043 162 17531261555697622587 12166972 35 18059569148780533243 12342043 65 17462324384276145379 12403260 363 18130788915163947625 12539765 74 13768228094850721134 12549972 3 17822306668610350041 12616971 3 17774735190370694139 12788726 201 17396698684384289450 13533116 47 18410299120462121299 13583140 156 18336273422085232767 14068700 675 18058441002832596482 14347329 18 16082207369027616165 14950920 106 18125190240937060195 15082195 135 17750526233291434927 15131766 46 17984157113104280489 15183329 4 17168708505750766423 16994733 274 15719974517867032182 17349148 13 17489307456151677503 17844677 252 18413388718329707933 17980427 23 17845097255257157745 1813 80 18057616369581594390 18222031 100 18129665175921366102 20157964 124 18338789109200725709 21033648 29 17894633673404634353 21065201 7 17022913366991730307 2132832 1 17988642939228006304 23559900 14 17676213463405524983 244849 19 18113625616037382299 268830 7 18059592294839216481 3004659 81 17775286049748460815 4015057 19 18336266765038697259 437815 12 18191587454436291262 44317340 157 18409730664940654293 474 4 18269839894706364560 495365 180 18259702315324055442 513532 50 17967803951434322826 6086070 43 18270678649789217853 67856867 119 18273212001994123609 6823239 73 16805619082927963326 7471813 234 18130787806972844648 77296 10 18338791312508678599 > 565.14 13.32 3.75 1.95 15.52 1.44 -0.8 -2.32 2.73 -8.59 -0.41 2.14 0.07 1.68 > 1240.668 > 303.6 > 2 5 10 $$$$