49838987 -OEChem-03282417533D 59 63 0 0 0 0 0 0 0999 V2000 -2.5995 0.2317 -1.3716 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8321 -5.3984 -0.0433 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 -4.7528 0.6322 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 -4.5942 -1.4653 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8646 0.4329 0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7392 2.2512 0.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2537 -3.2438 1.1018 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1434 -0.3245 -0.8420 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 1.4828 0.3837 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 1.8619 -0.6827 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 0.4736 0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2912 -1.3597 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6830 -2.7515 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7115 -1.3037 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8527 -3.2734 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7959 -1.8866 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4222 -0.3077 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 0.5155 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 2.0568 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 1.4966 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 2.8853 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 3.1181 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 3.2920 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 3.5343 1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 2.3811 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 2.7743 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 4.5963 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 4.0785 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 4.9895 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 1.8248 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1303 -0.6605 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -1.9376 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4439 -3.0540 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4710 -0.4997 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7847 -2.8933 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2982 -1.6161 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8949 -4.4193 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3377 -1.1293 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1973 -3.4422 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6243 -2.8034 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1011 -0.2786 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3728 -1.8832 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2359 -2.6935 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4953 -4.3081 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2853 -1.2493 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8487 -1.9214 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3277 -3.5986 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9309 -0.9729 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9627 3.6009 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 4.3483 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 1.3861 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 5.3205 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 4.4047 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 6.0043 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 0.2412 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5718 -2.0675 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9414 0.4543 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4457 -3.7495 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3425 -1.4920 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 37 1 0 0 0 0 5 17 2 0 0 0 0 6 30 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 47 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 48 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 2 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 31 32 1 0 0 0 0 31 34 2 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 34 36 1 0 0 0 0 34 57 1 0 0 0 0 35 36 2 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 M END > 49838987 > 1 > 1 103 169 31 76 207 215 211 140 204 214 70 72 198 212 94 54 178 10 227 117 202 142 226 74 170 60 99 108 14 61 195 82 48 174 152 240 83 118 199 184 68 197 189 81 66 218 248 110 157 141 171 149 79 84 165 98 25 59 168 151 55 159 208 179 167 115 91 239 146 229 191 77 209 148 203 156 223 172 85 106 116 87 201 51 183 243 22 221 153 38 2 222 205 130 193 80 213 166 105 56 12 97 231 173 247 69 206 235 42 9 95 180 75 162 234 155 145 177 104 175 242 164 67 24 23 147 13 121 129 232 238 187 176 185 126 92 16 196 163 53 161 128 150 58 37 32 181 122 233 89 41 158 144 101 186 190 65 225 3 100 111 71 182 210 50 160 107 245 154 15 7 113 219 30 73 88 57 131 135 64 224 188 217 102 20 244 21 123 96 86 11 47 120 134 78 132 90 119 216 114 137 4 5 46 40 39 138 241 246 52 33 136 43 18 29 93 237 109 17 36 228 26 127 49 200 125 236 192 220 139 34 194 112 28 133 124 27 44 6 45 230 62 63 19 35 143 8 > 47 1 -0.08 10 -0.57 11 -0.55 12 0.06 15 0.27 16 0.27 17 0.57 18 0.44 19 0.23 2 -0.34 20 0.3 21 0.31 22 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.54 31 0.12 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 1.16 4 -0.34 47 0.36 48 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.9 8 -0.49 9 -0.57 > 9.2 > 12 1 10 acceptor 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 5 1 9 18 19 20 rings 6 10 19 20 21 22 24 rings 6 23 25 26 27 28 29 rings 6 31 32 33 34 35 36 rings 6 7 12 13 14 15 16 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 02F87B8B00000001 > 88.7236 > 60.989 > 10049733 168 17917722283484846478 10075450 59 17916035551239261847 10258705 36 18043255837417120443 10622 236 18271232855157835948 10908659 184 17346598590412579078 11103572 155 18193277610478237927 11409948 35 18410852197277226735 11409948 8 18341597241420203512 11463208 1 18043821003373310395 11478447 30 17901092024229089322 117089 54 18340209592103238306 11828532 37 18040723601190931058 11963148 33 18054503883964812263 12107183 9 17983302525770115272 12355185 283 18041292062231069347 12559416 138 18197763420187954486 12841400 136 18337386041653068230 13553639 21 18120943797649930738 13553644 42 18187070742869897187 1361 4 18264768942868529137 13782708 43 18040709299450754477 13989917 61 18409448115684380818 14040222 275 18266198183145808438 15152005 290 9619270985904193684 15152005 304 18338526252438738458 15264996 154 18339093579828479046 15347591 1 18409448094447700789 15467298 65 17982720072528315783 15475509 35 18130218358839854632 15538507 32 18335420158413930963 15569901 51 18411697707737806371 16067689 302 18263085560702444267 16628084 112 18410854391399152437 16728300 4 18272647918539128093 17492 89 18411697656271824472 19301676 85 17617088110538361429 19301679 30 18342458127462535028 19315092 285 17989482996962674384 19841028 212 18408881849757601664 20165401 70 18340483469398639375 208703 8 18410285878956336048 21057603 40 18341896337203213659 21130935 74 18266461095933268313 21197605 99 18341609288334307130 2835820 82 18410292515092472823 3534868 343 18263373640569580709 3991529 202 18340220596568833875 4167350 143 17987789843297493255 44344687 77 18260554429037081771 4461854 278 17775564260914751694 45270241 37 18044379563654033173 4756088 132 17688302391896020090 54131252 337 18115036324153954283 56611832 218 17974004252228754491 57634706 306 10519714371635756733 6057620 51 18334864871150923350 6201320 221 18270382980683871471 636783 67 17606108486182402018 6441014 3 17979070484250412842 70251023 43 18409164424478879944 7970288 3 18338794508117184244 9555976 147 17559967528146256865 9831232 110 18335136509771681853 > 706.83 26.46 8.15 1.01 39.95 3.43 -0.04 35.18 3.24 -14.02 -0.16 0.99 0.09 0.13 > 1544.344 > 386.7 > 2 5 10 $$$$