59068572 -OEChem-04232411573D 50 53 0 1 0 0 0 0 0999 V2000 0.6954 5.2754 -0.1090 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 -1.8020 0.1308 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 -0.9948 1.5158 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -1.1739 0.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 0.1319 0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 -2.0330 -1.1982 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 -2.0913 -0.4944 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4138 -1.3774 1.3673 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5721 -0.9187 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1014 -0.4810 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 0.3050 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 -1.2989 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.3552 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 -3.2438 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 -1.3709 2.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -0.9266 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 1.5875 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1178 -0.9902 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 0.8550 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 -3.8096 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 1.9448 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 2.4759 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7515 -0.1635 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3524 1.6817 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3821 -2.3901 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3688 1.1723 -1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 3.1905 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 3.7218 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 4.0790 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 -2.4140 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 -0.2637 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -3.6008 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 -3.5793 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0942 -0.3686 3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1382 -1.6970 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 -2.0420 3.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 -0.3396 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4262 -2.0288 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 1.2907 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0151 -3.5200 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9372 -4.9027 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -3.4499 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 1.2702 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 2.2126 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5433 -0.5599 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 2.7232 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -2.9805 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 1.8163 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 3.4695 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 4.4137 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 25 2 0 0 0 0 7 13 2 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 27 1 0 0 0 0 21 43 1 0 0 0 0 22 28 2 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 M END > 59068572 > 0.8 > 1 201 20 228 226 118 219 221 145 227 49 120 99 190 63 224 234 129 24 204 187 7 220 84 108 177 232 142 138 83 113 162 185 164 183 207 67 230 29 38 208 90 112 214 158 148 143 103 189 160 104 176 5 68 70 39 140 184 60 73 157 205 116 44 110 134 12 211 159 51 167 43 233 57 202 34 215 146 137 182 25 141 225 33 115 119 231 74 81 166 150 125 175 180 106 181 170 144 127 178 102 64 97 82 169 199 172 55 19 216 2 91 105 100 171 152 41 155 13 168 98 188 173 89 131 76 78 23 18 147 210 130 111 16 28 217 93 163 229 135 192 32 191 48 109 72 59 26 154 194 62 21 79 71 92 87 47 206 94 124 36 151 209 96 186 31 66 197 75 27 30 50 136 35 198 14 101 156 77 95 58 218 114 37 88 40 4 80 54 128 149 161 235 122 56 126 222 153 107 10 52 65 133 121 69 85 195 45 123 139 22 174 117 179 236 17 132 223 42 9 53 203 3 196 86 165 212 200 8 213 61 193 46 6 15 11 > 39 1 -0.19 10 -0.14 11 0.17 12 0.36 13 0.41 14 0.26 16 -0.15 17 0.05 18 -0.15 19 -0.15 2 0.31 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.47 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.87 31 0.4 37 0.15 38 0.15 39 0.15 4 -0.42 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.23 50 0.15 6 -0.62 7 -0.62 8 0.51 9 -0.2 > 6 > 7 1 3 donor 3 3 7 13 cation 3 6 7 25 cation 5 2 4 5 9 11 rings 6 10 18 19 23 24 26 rings 6 17 21 22 27 28 29 rings 6 6 7 12 13 16 25 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0385509C00000001 > 78.5158 > 35.659 > 11421498 54 12540684895527418710 11456790 92 17969782982798078841 11513181 2 17416704444237708884 11545043 162 17386014987394930347 12156800 1 17541910136760583584 12166972 35 18131347492946299723 12342043 65 17680182743617222707 12422481 6 18120348077781148328 12645989 146 18341326674347595655 12788726 201 17685212777079919754 13134695 92 18410016511513629334 13402501 40 18260822662302713693 13583140 156 18261398879336564627 14251764 38 18335139821687306365 14347329 18 16444179799742041685 14790565 3 17830740121018684012 150020 26 18262529211438354513 15003188 100 18336253618428569407 15081414 286 18339093648204478824 15420108 30 17910930738263099986 16994733 274 16081664391173105884 17349148 13 17346321457796218103 17980427 23 17917439665951356235 18335252 114 18267007377071057013 20567600 299 18343019978199552377 21033648 144 18196377137360633923 21033648 29 17967529116740698243 21033650 10 15337744684110207762 21133410 127 17607799814576275837 21475661 188 18042113409821331641 21860390 5 18413394236887754646 23559900 14 18335415768888009499 328310 1195 18410002235342797167 4015057 19 18409161113485375027 5081480 168 17486249705476673423 508706 21 17749379357123319613 5252454 2 17693958674898382553 57124632 79 18124592248039963336 > 559.65 11.12 5.3 1.57 11.54 5.22 -0.54 -3.21 1.37 -6.66 0.72 1.83 -0.43 2.15 > 1222.967 > 304.2 > 2 5 10 $$$$