648469 -OEChem-04262415583D 44 46 0 0 0 0 0 0 0999 V2000 2.3218 -0.4320 0.7205 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 -2.9845 -0.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4656 1.7277 -0.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2983 -0.3453 0.6378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 -0.5528 0.8171 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 1.3489 -0.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 1.2937 -0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 0.2446 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 -1.8560 1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 -0.1569 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 0.1469 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 0.8672 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 -2.9425 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 0.8281 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2750 1.8638 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4361 -3.9005 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 -4.6173 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 0.9407 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2169 1.7857 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1879 2.8212 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 -4.0215 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 2.7822 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 0.6601 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8930 1.6234 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4900 2.8751 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -1.8927 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 -1.9956 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 -1.1069 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 -0.3488 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9664 0.0580 -1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9146 1.9068 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3699 -4.0783 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 1.8505 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 1.0804 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -5.4621 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5830 1.7557 -2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5317 3.5976 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 -4.2059 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3692 3.5279 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2055 0.7464 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2322 1.5165 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1715 3.7629 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1452 3.0055 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5826 2.8289 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 20 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 22 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 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 648469 > 1 > 1 116 179 187 112 35 177 191 172 69 108 24 176 143 134 70 110 169 181 148 8 82 76 139 94 121 25 173 186 122 125 160 158 14 41 174 118 59 171 180 45 99 9 80 178 145 103 138 151 175 155 168 144 101 162 119 100 190 185 15 127 123 66 4 61 11 74 184 26 56 167 131 78 188 132 57 23 36 27 111 84 161 42 189 40 85 170 183 106 126 60 29 182 156 128 33 12 90 135 87 6 166 83 63 120 48 28 142 109 67 150 165 153 97 95 86 133 17 22 21 164 62 157 3 115 65 34 124 102 136 38 5 55 89 54 72 71 2 152 91 96 37 30 68 147 114 149 141 105 7 47 79 16 129 104 113 31 18 50 39 20 75 130 98 77 13 43 146 46 53 93 51 58 140 117 64 73 52 88 49 19 44 159 81 32 107 154 10 137 163 92 > 32 1 -0.29 10 0.32 11 0.24 12 -0.14 13 -0.04 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.29 19 -0.15 2 -0.28 20 -0.15 21 -0.01 22 -0.15 23 0.66 24 0.28 3 -0.43 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 0.05 6 -0.34 7 -0.34 8 0.01 9 0.44 > 9 > 7 1 2 acceptor 1 4 acceptor 3 5 6 8 cation 3 5 7 11 cation 5 2 13 16 17 21 rings 5 5 6 7 8 11 rings 6 12 14 15 19 20 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0009E51500000001 > 35.0599 > 38.1 > 10369192 42 18408047307974550517 10411042 1 17546731911707786050 105312 117 18410017658222424870 11297750 10 17554886946437349042 12293681 160 17918275324695339329 12597179 24 18202006525426352742 12788726 201 18120078744023108819 12895836 83 18409729595061482664 12895837 130 18043540615080970420 13257819 101 17314213502446325325 13540713 5 18115849937178491298 13690498 29 17910118241735127054 13757389 114 18338804514879482756 13911987 19 18411976949489343401 14251764 30 9223225239458067428 14790565 3 18411418367174758024 15439362 3 18267306421851522847 15664445 248 17338445475865772207 167882 2 18339644412967039802 17539 30 18054782059758240806 17980427 23 17603873316580929197 1813 80 17193474842432352479 19427546 20 18192997247702475278 20554085 129 17986649533252217897 21033648 29 14851876994666716685 21781055 127 17986957354471003832 22182313 1 18267891456643480859 38695281 34 18339358574424343031 4015057 19 16343421825419697520 4409770 3 18268993270537108243 504843 32 18333730247453586275 6327066 14 18334855017451473908 6669772 16 18271813380101511102 6898599 12 18265901439908487772 > 485.79 14.92 5.37 1.19 21.94 7.61 0.15 -23.7 3.98 -1.84 1.92 -0.81 0.15 -0.65 > 1020.354 > 276.6 > 2 5 10 $$$$