638678 -OEChem-03302402393D 48 50 0 1 0 0 0 0 0999 V2000 0.3238 1.2829 -1.4643 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 1.7243 -1.5121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9077 0.1139 1.4236 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5070 2.1084 1.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 1.1657 0.3566 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 -0.7241 -0.5779 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3580 0.1232 0.6229 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 3.9535 -0.9729 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 -3.8395 -0.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -5.1631 0.3413 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 2.5559 0.3183 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8494 2.7905 1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 0.4648 1.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 1.4109 2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 -0.7452 -0.2171 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7880 0.6611 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4223 -0.3509 -0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1559 2.6836 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 -1.7452 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5749 0.6281 -1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 -0.2941 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 1.9200 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7558 1.4374 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0578 -3.1377 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 -3.9752 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 -5.0491 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 3.2215 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 3.5477 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 3.0922 2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7355 -0.5036 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 0.3119 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 1.2927 3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 1.2333 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 -0.9619 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 -1.3804 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 -1.7772 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2019 -1.4425 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3615 0.2723 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 0.7873 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 -1.0082 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7274 2.4836 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 2.5486 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -0.4252 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 4.1601 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 4.7309 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1168 -3.5247 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 -3.7873 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 -5.7952 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 18 2 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 6 40 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 43 1 0 0 0 0 8 18 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 24 1 0 0 0 0 9 26 1 0 0 0 0 9 46 1 0 0 0 0 10 25 1 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 19 24 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 24 25 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 638678 > 1 > 1 109 149 142 167 65 83 60 77 54 46 104 45 146 164 59 139 125 165 75 53 29 101 160 34 84 26 70 153 162 23 18 21 144 106 113 19 123 169 163 166 43 16 121 161 91 159 47 82 78 62 107 22 3 119 126 37 135 74 20 127 95 8 143 148 133 86 41 150 156 147 73 71 102 98 117 31 124 13 168 92 100 38 111 81 72 110 68 36 64 79 12 61 24 132 157 136 116 56 103 141 137 108 152 115 25 89 10 39 76 32 140 85 88 80 48 129 4 49 128 17 99 151 15 30 28 131 134 52 154 96 122 63 5 7 87 114 118 138 120 170 50 66 69 158 35 57 42 2 90 51 112 11 27 67 93 6 55 44 94 14 155 9 97 105 145 58 33 40 130 > 30 1 -0.57 10 -0.57 11 0.36 13 0.3 15 0.36 16 0.57 17 0.36 18 0.57 19 0.18 2 -0.57 21 0.57 22 0.06 23 0.57 24 -0.33 25 0.08 26 0.04 3 -0.57 4 -0.57 40 0.37 43 0.37 44 0.37 45 0.37 46 0.27 47 0.15 48 0.15 5 -0.66 6 -0.73 7 -0.73 8 -0.8 9 0.03 > 9.8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 3 9 10 26 cation 5 5 11 12 13 14 rings 5 7 17 20 22 23 rings 5 9 10 24 25 26 rings > 26 > 3 > 0 > 0 > 0 > 0 > 1 > 24 > 0009BED600000001 > 55.4277 > 60.898 > 12160290 23 17625255699283970950 12788726 201 17617929679157336302 13004483 165 17474380275818948523 13134695 92 17979348669044356631 13140716 1 18340761615337864962 13533116 47 18340207376690780735 13590594 115 17545048100302732609 13681431 1 18054238626246742078 14856354 85 16154268468007172776 15230672 131 18262811782765505756 15842332 3 17392454986271378008 17868525 174 17907300953579240113 17876694 64 17056397692377753683 17980427 23 16984044325427594105 17980427 26 18271792510881312884 18785283 64 18336266734836977243 20600515 1 16973932013528233492 20739085 24 18264754490261068768 21033648 29 18197784499212294057 21049683 271 18119824516450292438 21120745 212 17261612677264103670 21304303 172 8188380228729586918 2255824 54 18270122305696029287 22907989 373 17545599418961762820 23366157 5 18338231557926392567 23419403 2 17760905378012369406 23558518 356 18125987494057334766 23559900 14 18263084310581617455 3091708 16 9476698979097697015 458136 41 18409735053727512981 57124632 79 18410857638098567649 633830 44 17917428778209949245 6442390 28 18265625453388005581 6443956 14 18196367018507355370 7399639 24 18190201138146525483 7808743 9 17905048406309798716 79837 15 18194673998002024323 81228 2 17333931353135703895 84936 182 18272934903710686425 9981440 41 18339633555600186065 > 481.7 8.19 6.41 1.51 11.02 10.2 0.22 -9.46 1.26 -6.89 0.09 -0.75 -1.11 -0.43 > 1024.615 > 269.8 > 2 5 10 $$$$