441556 -OEChem-05251312573D 44 45 0 1 0 0 0 0 0999 V2000 -0.9158 1.9563 -0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 1.4054 -0.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 0.7652 2.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 -2.0527 0.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9357 -2.4423 -0.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 1.1268 1.3872 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 0.9149 -0.4051 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4435 0.3341 -0.1536 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6337 0.6836 1.1097 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2179 1.4626 -0.9747 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2993 -0.9400 -0.0195 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6128 0.9685 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 1.9971 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 -0.3139 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 -0.3286 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 1.4946 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7377 1.7128 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 -1.2552 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 0.6510 -2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -1.4781 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 -1.4538 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 -2.6112 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 -2.5970 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 0.2292 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 -0.1271 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 2.5051 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9445 -0.8778 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5426 2.8303 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 2.2431 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9107 2.7296 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 -1.4122 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9030 -0.4472 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 0.5268 -2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -0.3430 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 1.1563 -2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7532 1.1970 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 -1.5130 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9228 1.5283 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 -1.4437 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7393 -0.1419 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 -2.8075 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 -3.5113 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7847 -3.4881 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 -3.1886 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 38 1 0 0 0 0 3 9 1 0 0 0 0 3 40 1 0 0 0 0 4 11 1 0 0 0 0 4 41 1 0 0 0 0 5 18 1 0 0 0 0 5 44 1 0 0 0 0 6 16 2 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 26 1 0 0 0 0 11 18 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 441556 > 1.2 > 1 159 7 25 209 102 49 45 65 188 55 168 12 73 93 64 26 27 72 182 196 34 145 205 191 235 30 108 8 47 242 6 81 217 48 169 3 22 4 236 157 144 88 59 133 54 215 14 115 234 2 148 239 70 141 211 56 221 131 119 104 77 135 10 20 213 13 24 218 9 227 38 82 134 67 140 97 98 16 92 114 190 130 41 164 232 222 160 158 129 111 185 224 241 231 162 139 106 173 90 123 152 246 132 21 125 112 186 151 85 110 116 91 37 206 230 28 207 189 193 11 83 79 58 172 5 96 228 29 43 136 40 105 201 74 60 138 210 120 124 17 42 113 223 143 163 71 66 68 226 237 121 149 94 87 33 204 15 245 35 198 19 100 57 238 153 187 75 107 44 184 126 165 214 50 175 53 156 192 247 177 225 199 183 69 23 39 36 128 181 219 52 32 137 197 178 62 117 174 176 216 18 109 170 161 80 118 51 208 147 171 220 233 31 180 179 203 229 244 86 200 122 63 194 46 76 243 89 142 154 146 103 167 127 202 95 61 84 195 240 78 155 99 150 101 212 166 > 31 1 -0.43 10 0.24 11 0.28 12 -0.18 13 0.28 15 -0.15 16 0.66 17 -0.3 18 0.28 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.68 30 0.15 36 0.27 37 0.15 38 0.4 39 0.15 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.15 44 0.4 5 -0.68 6 -0.57 7 0.03 8 0.28 9 0.28 > 8 > 14 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 5 7 12 14 15 17 rings 6 14 15 20 21 22 23 rings > 23 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0006BCD400000001 > 47.0075 > 71.153 > 10042902 136 18198354957227199142 10447042 23 18412256272359768023 10622 236 18267003017115443695 11796584 16 18272653389978971901 12410352 35 18412544279944929166 12596602 18 17989203754999042392 12633257 1 17774450386446384169 12839892 36 17775284928450994255 13533116 47 18410008883899728935 13544653 18 18187654565604578804 13583140 156 18200860782828975208 14341114 328 18130798819379644536 14576447 43 18410576206008388828 14787075 74 18200882880620147664 14848178 5 18339913840349066267 15019793 15 17189248830800432199 15183329 4 18260818286210625797 15250474 111 18339924818290561363 15537594 2 18338537269012852747 17134984 74 18116986883319316183 17138139 8 18054783146416524550 17357779 13 16877666721168396020 17857418 61 18411416189604596776 200 152 18335423452072902681 20028762 73 18340762655411755142 20281475 54 18413390912583463401 20511986 3 18339911654305430825 20645477 70 17604160280557823528 20681651 13 18201727202059452433 21054139 6 18410578431107319068 21315764 119 17895463818085719343 21673915 165 18409450271900147818 21728266 224 18272368659628066641 23559900 14 18408880729098509512 3004659 81 18260541212705175907 314194 84 18409737291357787057 329604 57 18411418453237387219 339767 52 18201709631432367191 3797600 57 17775289352837001328 439807 62 18337668746092887807 46194498 28 15865504806765658981 463206 1 18268708493010173767 57100710 210 18340769243205298013 59682541 52 16226586534431079395 602551 16 16559023909300685246 633830 44 16515697610384802468 6442390 28 14333114274624945924 6913067 236 17968086547788205708 76465 3 18412823577389155393 9709674 26 18040727943444577784 > 433.13 12.36 2.83 1.4 8.28 1.34 0.06 7.44 -1.35 -0.43 0.09 1.11 -0.35 -2.34 > 909.108 > 244.1 > 2 5 10 $$$$