44233102 -OEChem-03282411313D 43 45 0 0 0 0 0 0 0999 V2000 5.6239 0.2283 0.7560 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 0.4278 -1.3689 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3295 1.8224 0.0409 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -4.0639 0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 2.5400 -0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 -1.1167 0.2218 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.9132 0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 -2.8156 -0.7723 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 -0.2033 -0.8183 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 -4.6426 -0.6268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 0.7518 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 -0.6633 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8685 1.6503 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 -2.4347 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 3.0145 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2056 1.2174 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 -2.0319 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -2.9035 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 3.4802 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 -3.2691 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 -1.4977 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4221 2.5816 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 -2.2059 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 -1.0255 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 -0.4023 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 -1.3795 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6274 0.5015 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 3.6361 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 4.8902 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 1.2508 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0533 0.5492 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 4.5404 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6746 -1.1624 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4150 2.9439 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -2.9765 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 4.8902 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 -0.8462 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 -1.5140 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 -4.9189 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7134 -5.2200 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 5.4077 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 5.5499 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 4.6325 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 18 2 0 0 0 0 5 28 2 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 7 36 1 0 0 0 0 8 20 2 0 0 0 0 8 21 1 0 0 0 0 9 24 1 0 0 0 0 9 25 2 0 0 0 0 10 20 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 21 2 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 16 22 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 26 2 0 0 0 0 23 35 1 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 38 1 0 0 0 0 28 29 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 M END > 44233102 > 0.8 > 1 87 38 131 120 202 134 172 139 75 8 121 9 90 71 141 187 68 186 109 88 154 145 54 200 65 167 123 205 10 122 207 97 43 169 137 77 111 103 179 37 170 3 142 89 92 189 127 198 183 166 159 208 151 194 79 155 171 107 114 128 32 7 69 133 19 173 2 125 177 206 150 148 99 33 188 140 16 119 126 63 201 161 160 178 24 132 117 174 136 153 85 104 175 138 100 168 158 48 66 144 203 165 130 163 135 204 102 52 12 101 118 185 129 152 58 60 74 13 124 61 182 50 39 143 110 51 184 56 147 59 94 176 164 25 116 156 108 62 47 191 199 162 86 72 34 112 36 93 180 192 53 115 44 197 41 4 49 11 67 210 195 70 83 105 113 45 73 35 157 106 96 46 30 5 181 190 81 6 149 57 84 193 64 196 40 23 82 55 42 98 95 146 76 80 28 209 29 31 22 91 27 21 20 17 15 78 18 26 14 > 39 1 -0.34 10 -0.9 12 0.31 13 -0.15 14 0.4 15 0.12 16 -0.15 17 0.09 18 0.4 19 -0.15 2 -0.34 20 0.41 21 0.16 22 -0.15 23 -0.15 24 0.16 25 0.17 26 -0.15 27 1.16 28 0.57 29 0.06 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.4 4 -0.57 40 0.4 5 -0.57 6 -0.62 7 -0.55 8 -0.62 9 -0.62 > 6 > 10 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 acceptor 3 8 10 20 cation 6 11 13 15 16 19 22 rings 6 6 8 12 14 20 21 rings 6 9 17 23 24 25 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 02A2F18E00000001 > 95.7482 > 50.747 > 10411042 1 17907296907351308127 10670039 82 18408609150010824438 10864689 126 18268150843004295236 10871710 139 18411138043586522319 10937287 8 18196372520460753107 1100329 8 18266462182095367519 11014199 57 18123754424167992483 11135609 187 18193262015431400509 11513181 2 18057604269957238519 12038231 1 18410291432196452288 12107183 9 18120643635924162282 12788726 201 18192731143944641175 12978246 48 17976535018620163656 13122387 1 18049442547915323329 13140716 1 18118687617227318923 13583140 156 16737763599304676915 13773456 30 17251436709907675932 138480 1 16754096736696434647 14114211 80 18128272090151244689 14117953 113 17906165157566496796 14739800 52 18195787782654880018 14765038 42 18199770092594579176 14784336 7 17901360588623499690 14790565 3 18196659488685460921 15297060 5 18200883881204505376 15320467 1 18410855490467882648 15927050 60 18051985998205897493 17818456 19 18263915563047889714 19930381 70 17833551198224378553 20642791 35 18194964269419624255 20764821 26 18192434284221126016 21033648 29 16686498809160957203 21133410 127 17322407999674832948 22113638 7 18409168783822588901 23559900 14 17980751954865887971 3178227 256 18338531768268094577 373842 8 17762326312704522136 437795 70 18198087844926406108 463206 1 18338241577848100617 5048184 11 18339645512293317291 6287921 2 17402620645157850753 6371009 1 17761753097224621625 6700243 42 17770250411237891678 7808743 9 18412261709967881602 > 538.34 8.93 6.79 0.89 6.63 0.79 0.01 4.4 0.71 -3.37 -0.62 0.42 -0.21 -1.7 > 1182.207 > 291.6 > 2 5 10 $$$$