69473767 -OEChem-04192418023D 65 68 0 0 0 0 0 0 0999 V2000 -4.6695 -2.0587 -0.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2509 2.4171 1.5186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -1.6760 -0.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 -1.1694 1.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 0.0675 -1.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 -1.0950 1.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 0.0042 0.7206 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1464 1.8339 -1.8180 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1519 -1.9633 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 -1.5619 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 -3.1393 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 -0.6550 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 -2.8813 -1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 -0.3860 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 -2.2301 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6433 -0.8637 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3154 -1.1539 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9150 0.8358 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5135 -0.3100 1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8071 0.6999 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3836 -0.4763 2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9426 1.5147 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3102 0.3861 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5149 0.3298 2.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7949 1.3266 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 1.5328 -2.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 3.1570 -1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8938 1.5850 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9854 -0.4508 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1528 1.9471 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2445 -0.0888 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8281 1.1102 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4008 3.4116 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -1.8569 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 -1.3886 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 -3.3310 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 -4.0518 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0781 0.1956 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 -0.6906 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 -3.7211 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 -2.8590 -2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 -0.1853 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 0.5326 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 -2.3058 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 -3.1735 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 -2.3544 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 -0.3874 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 0.6551 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1869 -1.2494 2.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1890 2.2998 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1752 0.1762 3.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6732 1.9534 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2784 2.4428 -3.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 0.9504 -3.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8297 0.9526 -2.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 3.7699 -2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0629 3.6809 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5108 3.0982 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6051 -1.3935 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6142 2.8792 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7716 -0.7395 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8084 1.3920 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9302 3.9659 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9845 4.1112 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6154 2.9528 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 28 1 0 0 0 0 2 33 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 3 46 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 47 1 0 0 0 0 5 16 1 0 0 0 0 5 18 2 0 0 0 0 6 16 2 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 48 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 69473767 > 1.2 > 1 45 18 191 130 148 212 39 135 48 219 169 91 118 218 129 52 111 134 178 143 163 66 225 114 179 232 145 233 156 15 203 186 37 106 175 222 78 46 215 90 60 196 75 206 201 161 193 157 53 136 51 63 167 128 202 6 198 174 214 159 23 57 220 73 131 54 230 82 124 29 41 24 199 83 205 213 107 77 137 35 170 20 229 88 127 10 155 153 180 120 185 3 119 158 19 172 142 87 65 76 146 109 81 151 209 176 195 5 190 226 47 123 115 74 95 85 188 182 117 189 31 166 59 70 93 192 67 154 104 217 44 216 84 33 94 152 25 144 150 103 204 122 22 211 113 58 187 30 36 89 116 183 133 227 68 197 101 132 181 168 11 34 64 80 38 194 40 208 231 165 108 55 26 42 138 100 17 171 9 207 92 69 72 173 98 97 79 8 139 164 86 43 228 160 7 56 102 4 125 112 12 21 121 200 140 110 162 221 149 224 14 2 27 105 141 71 61 49 99 126 223 32 50 184 13 28 16 177 147 62 96 210 > 38 1 -0.57 10 0.37 15 0.3 16 0.72 17 0.69 18 0.41 19 0.31 2 -0.36 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.37 27 0.37 28 0.08 29 -0.15 3 -0.87 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.73 46 0.4 47 0.37 48 0.37 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 7 -0.55 8 -0.84 > 10.2 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 7 donor 4 3 5 6 16 cation 6 19 20 21 22 24 25 rings 6 23 28 29 30 31 32 rings 6 5 6 16 18 19 20 rings 6 9 10 11 12 13 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 042415E700000001 > 122.7281 > 50.828 > 11062273 23 12180935715927178511 11297750 10 17609775301705366214 11475781 23 17775288283131721094 11478447 183 17988913476505154447 12778500 126 17822006532622970080 13673619 4 8790885181590050179 14347424 109 17458060487089431580 15183329 4 18408612465456934509 15238133 3 18339363084788895882 15684393 108 12895354391337844417 195137 95 18271800207773820096 20554085 129 18060128851976686266 20721686 146 17845085359590919096 21585481 151 12612756800491556169 21647283 7 17968103074310456785 22033318 11 18113054922622319064 22122407 14 18188783862867398296 23522609 53 17532948305815011422 24204213 133 17973999549545696130 24771293 8 18342457019998892945 2748736 6 18410858754869205301 3103668 31 15911333590021471959 312425 54 16443346524315200074 3504750 166 13045956728962759939 3918712 181 18272369788772462561 393628 179 18201709678645762089 397638 26 14923946743762993937 4169191 19 18259992582805664205 44249763 50 17274528914700530607 44555599 121 18187086173885408693 44880568 143 16199881583151808129 54039377 194 7997975691323404082 5470011 282 14117519835579606569 6289498 60 17895760578767283277 6371009 1 18409453579210075813 9896288 288 13046763692809107503 999808 66 11818994084828199387 > 637.5 29.35 3.29 2 27.99 0.46 0.39 21.39 -5.7 1.95 0.57 -4.67 0.8 -2.74 > 1359.179 > 351.5 > 2 5 10 $$$$