69896273 -OEChem-04192422493D 51 54 0 0 0 0 0 0 0999 V2000 -5.2545 -2.7766 -0.2993 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4034 0.1830 -0.0984 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 0.9858 -0.4434 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 -1.3040 -1.0748 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 0.7622 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8337 1.4573 -1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 -0.6314 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 0.6732 -1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0644 1.5189 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 -0.5607 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 0.4067 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7137 -0.0850 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 0.2494 -1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2727 -0.0675 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 0.9373 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 -1.3742 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8055 0.6704 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 -1.6412 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0340 0.7504 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3245 -0.6189 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5403 -0.5546 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8159 -1.6320 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6950 1.7785 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6942 -0.8326 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8479 1.5037 1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3456 0.2019 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 1.3614 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 0.9169 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 2.4754 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -1.1319 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -1.2588 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 1.6194 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 -0.1063 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 1.9374 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 2.1960 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 -0.0642 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 -1.5858 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0092 1.2272 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 -0.5024 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 1.1725 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 -0.5510 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1238 1.9491 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6412 -2.1812 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5153 1.9301 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4171 1.4653 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9434 -2.6443 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3409 -0.8268 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3189 2.7976 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0978 -1.8390 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3589 2.3057 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2431 -0.0063 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 3 44 1 0 0 0 0 4 14 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 69896273 > 0.8 > 1 100 51 204 82 140 57 11 106 196 215 112 105 217 144 188 189 94 24 145 21 35 114 201 192 41 164 58 75 63 104 154 229 205 219 138 83 225 40 126 62 168 113 6 165 45 39 179 56 141 8 49 170 88 166 50 23 159 3 33 110 9 107 200 210 64 2 221 213 15 128 208 214 12 13 18 60 176 131 111 223 55 29 197 151 43 143 139 77 48 31 222 120 227 54 226 14 152 203 142 27 93 127 52 38 123 147 157 20 175 118 119 47 68 78 80 137 4 224 66 90 102 121 209 92 98 125 16 84 163 133 71 124 17 206 202 212 32 171 101 95 25 160 195 5 228 115 117 86 109 155 28 167 150 183 7 44 148 134 169 87 178 230 108 135 65 30 182 231 172 129 191 19 67 74 97 158 122 190 79 181 96 211 199 130 218 180 194 73 116 136 85 184 220 232 72 186 216 99 207 146 177 132 36 193 161 59 156 89 70 37 53 149 42 26 76 198 162 69 46 10 103 173 61 153 91 187 81 174 22 34 185 > 31 1 -0.57 10 0.37 12 0.1 13 0.06 14 0.44 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.84 20 -0.15 21 0.09 22 0.69 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.55 4 -0.66 42 0.15 43 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 9 0.37 > 6.2 > 8 1 1 acceptor 1 2 cation 1 3 donor 1 4 donor 6 12 15 16 17 18 20 rings 6 19 21 23 24 25 26 rings 6 2 5 6 7 9 10 rings 6 3 4 14 19 21 22 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 042A885100000001 > 81.2754 > 40.657 > 10 15 17489870444443221617 10029044 110 15768943338832990905 10299344 5 18259989279664440462 11315181 36 18060410340333462877 11386260 185 8646479766190693962 12539765 74 17060058190579079516 12778500 126 17561080281600498706 13668630 136 14851607695642799685 13673619 4 16660081109515302484 13685833 64 17240483611315389236 13690498 29 11819277780635323991 13782708 43 16515673434620015796 14123256 34 16587743135637962260 14251764 18 18409167731623692460 14729087 3 15123788483225597552 14849402 71 18266739267801189884 15021287 119 17822009834941280669 15142383 8 16200146587413740762 15183329 4 16226045591910636280 15352257 5 16008469832638180416 15461852 350 16415187997510983709 15716309 27 17967252009313191357 1577012 14 18410298051062783316 15979999 66 12107791817755206918 17093844 174 16917345948737332895 17780758 139 18411135836389816821 18335252 114 11312056552851276602 18335252 98 17603302636572721266 18643901 69 13118005509648811065 2026 5 14779541275183595489 21033648 29 16773529814934224933 21130935 74 18413666929247869990 21150785 3 10809345542194977044 21267235 1 17530964670773723876 21307412 95 12830065473508219545 21585481 151 18412547605057368254 21792965 106 13973137379794182810 22149856 69 18408885110608352728 23522609 53 17970657205383532068 23559900 14 11314603099043287823 23576562 1 10447340143485356064 312425 54 18411418418729858418 3178227 256 18040718061299543538 3383291 50 16877944953312761138 3663271 9 18341612667671449440 3711267 37 16271363136724564568 4093350 32 17489591113478703286 4169191 19 13398625095718763930 504579 68 9367344821274540633 504843 32 14333118711041664525 5104073 3 18270120239742822149 543368 44 12103850051536426687 5470011 282 13118004396545672250 58083652 198 18260818345549643933 5937810 71 10880004549349052627 636775 72 16558478487826666097 636775 8 15140687960033638890 68570916 9 18270396234615329604 9953998 17 18411138030980903185 9995097 26 15574722391649492284 999808 66 17022903445316745363 > 514.26 27.52 1.8 1.65 14.63 0.52 -0.05 5.8 -16.98 -0.83 0.17 -1.72 -0.42 -1.71 > 1105.915 > 281.4 > 2 5 10 $$$$