131750821 -OEChem-03252319053D 57 60 0 1 0 0 0 0 0999 V2000 -0.9663 0.1927 -1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 1.0384 -1.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 3.3112 -1.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9552 0.8384 -3.9329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -0.3941 0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -0.2699 1.0689 O 0 3 0 0 0 0 0 0 0 0 0 0 -5.5524 -0.9255 -0.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 -3.7155 -2.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 -4.5184 1.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 3.4955 3.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 5.7197 1.9839 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4998 -3.6936 2.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7661 -2.8513 0.9921 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 2.2658 -2.0244 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9510 1.2207 -0.9264 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0162 1.5182 -3.1098 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1999 0.5096 -2.3160 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3235 0.5626 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 0.1622 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 0.5341 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 -1.0649 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 -1.9788 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 -1.5559 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 -1.0799 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 1.8965 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2113 -3.2613 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4892 -2.0494 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7674 -2.4085 1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 2.0631 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 3.0125 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 -4.1119 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1441 -3.6862 1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 3.3458 2.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 4.2952 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 4.4618 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7171 -2.8789 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 2.7115 -2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7632 1.6311 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 2.1703 -3.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 -0.4087 -2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4825 0.0461 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 1.3183 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 3.7457 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4517 0.3350 -4.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 -1.4055 -2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 -2.0699 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -2.7375 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 -1.4680 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 1.1904 2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 2.9001 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 -5.1097 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3935 5.1558 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 -4.6233 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9693 -5.3605 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 2.6164 3.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2727 6.3652 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2829 -4.2491 2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 43 1 0 0 0 0 4 16 1 0 0 0 0 4 44 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 6 20 2 0 0 0 0 6 23 1 0 0 0 0 7 24 2 0 0 0 0 8 26 1 0 0 0 0 8 53 1 0 0 0 0 9 32 1 0 0 0 0 9 54 1 0 0 0 0 10 33 1 0 0 0 0 10 55 1 0 0 0 0 11 35 1 0 0 0 0 11 56 1 0 0 0 0 12 36 1 0 0 0 0 12 57 1 0 0 0 0 13 36 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 28 2 0 0 0 0 24 27 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 36 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 32 1 0 0 0 0 28 46 1 0 0 0 0 29 33 1 0 0 0 0 29 49 1 0 0 0 0 30 34 2 0 0 0 0 30 50 1 0 0 0 0 31 32 2 0 0 0 0 31 51 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 52 1 0 0 0 0 M CHG 1 6 1 M END > 131750821 > 1 > 1 34 18 41 74 162 94 115 179 165 130 7 122 173 15 111 26 104 70 150 61 143 149 152 134 13 24 178 100 157 129 90 12 146 75 76 120 144 110 9 58 87 73 99 158 116 78 29 6 64 46 43 106 17 59 30 121 14 168 47 83 65 103 32 23 71 172 48 77 80 135 171 118 52 68 22 35 85 154 53 2 145 166 93 72 125 108 91 159 119 140 51 5 180 57 98 8 27 88 62 167 177 139 3 133 39 67 42 102 132 124 10 151 11 96 170 174 44 60 113 19 21 156 161 4 142 147 38 175 136 45 112 137 148 82 20 81 123 40 141 50 105 63 117 107 36 169 66 33 95 49 126 127 92 16 176 131 114 37 28 84 128 86 89 54 138 31 69 153 101 160 25 56 55 109 79 97 164 155 163 > 49 1 -0.56 10 -0.53 11 -0.53 12 -0.65 13 -0.57 14 0.28 15 0.28 16 0.28 17 0.56 18 0.28 19 0.09 2 -0.36 20 0.85 21 -0.18 22 0.03 23 0.92 24 0.66 25 0.09 26 0.08 27 0.12 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 0.08 34 -0.15 35 0.08 36 0.66 4 -0.68 43 0.4 44 0.4 45 0.15 46 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 52 0.15 53 0.45 54 0.45 55 0.45 56 0.45 57 0.5 6 -0.87 7 -0.57 8 -0.53 9 -0.53 > 9 > 19 1 1 acceptor 1 10 donor 1 11 donor 1 12 acceptor 1 13 acceptor 1 2 acceptor 1 27 anion 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 donor 1 9 donor 3 12 13 36 anion 5 1 14 15 16 17 rings 6 22 23 26 28 31 32 rings 6 25 29 30 33 34 35 rings 6 6 19 20 21 22 23 rings > 36 > 4 > 0 > 0 > 0 > 0 > 1 > 226 > 07DA5BA500000001 > 99.7498 > 96.836 > 10074138 170 17477213730015284944 10165383 225 17905051700512817532 11093857 51 17464275076495596103 11421498 54 18128279877185441252 12788726 201 17048478966532005784 13135754 10 17555457228358444900 13636023 51 18334287695717003429 14400156 147 17749940051712951074 19315092 285 18058160808147069331 19319366 153 17627791143254891697 20587220 46 17828230979422703779 21796203 349 18342741836175570262 24893989 43 15175403948838095832 3178227 256 18124598832367200936 3380486 145 17698684139898678212 4408954 64 17981364164274235091 4408954 87 16973656611567227179 44317340 157 8357996429223237091 4616759 239 17688280436660909578 484985 159 17614281061473666546 57527306 92 16772131343312524744 57527585 103 17979354161980610500 57816373 69 18342185470834632647 58260988 521 18189890002189024144 6442390 28 17619061072248177288 > 664.56 10.26 7.59 3.27 15.57 3.09 1.07 -19.94 -5.27 -4.39 -5.83 1.48 1.33 3.76 > 1451.37 > 357.2 > 2 5 10 $$$$