70963259 -OEChem-04162410163D 46 48 0 1 0 0 0 0 0999 V2000 -4.4844 -1.4801 -1.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 -2.0990 0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6107 2.2558 -0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2098 -3.6818 0.0245 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 -2.9257 -0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 0.3707 1.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 -0.7833 0.1220 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4809 -0.7544 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6144 0.5838 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 -2.3896 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9041 1.2386 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8817 1.2077 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 -1.6567 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 -0.6369 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 -1.3253 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6007 1.2620 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 2.5172 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4387 2.4864 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 0.2975 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 1.2683 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -0.5580 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7286 3.1411 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1225 -3.8748 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6669 3.2233 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5868 2.3131 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3688 -1.3637 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1236 -0.2155 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 -0.2158 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5889 -2.8864 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6933 0.7830 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6587 0.7087 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 -0.2856 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4548 -1.5266 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6838 3.0288 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6462 2.9725 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 0.2817 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 1.9757 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 -1.2543 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1614 4.1370 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 -4.9031 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8273 2.7385 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 3.8377 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5022 3.9205 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0966 2.4771 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1606 1.3812 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3048 3.1279 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 33 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 29 1 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 10 2 0 0 0 0 4 23 1 0 0 0 0 5 13 1 0 0 0 0 5 23 2 0 0 0 0 6 16 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 12 18 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 70963259 > 0.8 > 1 9 210 7 63 103 160 204 83 185 153 146 131 81 173 198 113 18 152 161 181 182 211 159 25 166 70 58 104 51 148 35 199 213 84 154 179 170 79 117 67 59 3 102 186 94 143 134 12 188 73 187 99 38 116 118 90 158 106 80 105 78 62 101 215 178 26 22 189 89 32 16 37 171 109 177 44 164 175 135 133 6 196 206 208 157 60 56 50 184 111 4 97 48 139 112 31 203 129 122 183 29 85 197 205 64 201 68 147 46 45 49 5 119 216 108 33 107 82 121 72 217 20 167 110 69 202 114 93 66 130 138 53 145 28 54 41 115 86 209 61 155 142 149 2 52 123 120 10 100 27 24 156 11 132 169 212 95 144 214 136 47 128 200 17 91 150 77 140 151 14 21 36 98 137 43 42 39 30 88 65 40 194 92 8 76 23 96 165 19 191 193 15 34 125 87 176 141 124 190 172 74 127 207 13 126 71 57 168 55 162 75 195 192 174 163 180 > 36 1 -0.68 10 0.41 11 -0.15 12 -0.15 13 0.31 15 -0.15 16 0.41 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 -0.15 21 0.16 22 -0.15 23 0.47 24 0.37 25 0.37 29 0.4 3 -0.84 30 0.15 31 0.15 32 0.15 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 -0.62 6 -0.62 7 0.42 8 0.37 9 -0.14 > 6 > 9 1 1 acceptor 1 1 donor 1 2 donor 3 2 4 10 cation 3 3 6 16 cation 3 4 5 23 cation 6 4 5 10 13 15 23 rings 6 6 14 16 19 20 21 rings 6 9 11 12 17 18 22 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 043AD03B00000001 > 94.6343 > 45.816 > 100830 2 18411146818057684097 10928967 22 9727631713533461997 10937287 8 18412262831002364039 11135609 201 18412831317542657195 11408170 253 17978247263468943564 12107183 9 18261659447045169418 12422481 6 17530961354336538588 12633257 1 15936417779018529367 12769317 202 18343295942453056561 13590594 115 17545326280485600299 1361 87 12247382524072374005 13785724 45 17976249141993837842 13878862 14 17974273345161760477 13911852 28 9223229637451557889 13965767 371 18040429988894760222 14251764 30 9223234048298867176 14251764 75 18270968938613611913 14347329 18 18339921614535167904 14420673 8 8934729915775002869 14429114 114 18268429036626115321 14790565 3 18337112379532773916 14848178 96 18340767040303358211 14950920 106 14923953370496786885 15188451 53 13334737981366255833 15803439 3 16702023106038339956 1768 210 18341317964596660573 17810953 82 18336830771073953646 19246450 95 17390189708644245936 19304671 126 17774736250658579445 20238998 120 17762900957790820494 20691028 202 18127978503920972345 20715895 44 18337386028788472785 20775438 99 9509447855748681965 20982279 24 14925594882283264928 21033648 29 17170118037324561677 21302155 148 18334298690400984989 21307412 95 9295025522390323227 21401589 2 18260838111399953659 23559900 14 18195809561754542531 245318 6 17896057583580345549 270888 7 18411417310696815817 2748736 6 18411409622726838256 2838139 119 18200870798744807176 3459 39 18340753932037037656 34797466 226 14835250223102810875 376196 1 18412266129474145194 5104073 3 18113900450794687195 5219985 13 18411984680092509134 60123966 16 17981881952561915503 6034566 193 18336561511274656121 6058803 2 18270382899059380695 633830 44 18341331093984942215 636775 72 18053659467931394760 6371009 1 18191018104965430589 7808743 9 18338233885608659154 9849439 229 18409171012868040535 9896288 288 17971761218902009506 9981440 41 18335143128321748243 > 483.71 17.01 4.73 1.15 2.01 1.78 0.06 -22.31 1.37 -1.17 -0.23 0.28 -0.73 -0.88 > 1039.154 > 264 > 2 5 10 $$$$