40225210 -OEChem-04262405193D 56 61 0 0 0 0 0 0 0999 V2000 -2.7829 -2.9898 -0.1599 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -2.1448 -0.1274 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8779 -3.8888 0.9698 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -3.4357 -1.4975 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 -2.2754 -0.1759 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0492 -0.5897 -0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 -0.5146 -0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5403 1.5990 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -1.1990 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -1.8611 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4633 -0.9026 -1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 -1.5689 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 0.1677 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7697 -1.5698 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 1.5559 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2714 -0.7913 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0467 -1.2274 1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 2.2490 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0580 0.3415 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3397 0.6897 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 2.2460 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8264 -0.1054 1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4873 0.2528 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 3.6396 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5712 1.1364 -1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 3.6359 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1262 1.8225 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 4.3333 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7463 -0.4341 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3508 2.2586 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6279 2.6010 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0209 0.0886 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0168 -0.9289 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4656 -2.1903 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 -0.2834 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 -1.5124 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -2.6574 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -0.9619 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 -1.7693 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5924 -0.0653 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -1.1873 2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 -2.4919 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0546 -1.0570 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 -1.8171 2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 1.7262 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0295 0.1441 2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 4.2089 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3675 0.8880 -2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 4.1725 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3553 2.1089 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1066 5.4183 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7417 2.8651 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2349 3.4747 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2450 1.1472 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0833 -0.7451 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9862 -3.1364 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 2 29 1 0 0 0 0 2 34 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 13 2 0 0 0 0 7 23 1 0 0 0 0 8 18 1 0 0 0 0 8 23 2 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 22 2 0 0 0 0 17 44 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 25 30 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 31 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 32 2 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 40225210 > 0.8 > 1 26 112 60 98 44 144 212 151 48 64 74 199 226 113 141 197 43 117 111 73 128 220 22 214 124 70 223 92 51 225 175 84 38 219 83 217 68 208 65 194 40 182 118 123 221 188 78 57 77 207 216 116 93 187 69 30 53 120 139 127 195 95 176 170 99 63 101 21 129 206 147 61 52 178 222 200 105 192 145 86 165 191 173 82 62 126 36 215 135 56 106 49 137 80 122 164 42 125 168 159 67 210 171 140 162 45 181 31 8 169 104 152 88 24 25 96 160 41 39 109 71 201 102 136 209 79 54 55 10 90 224 115 97 66 177 228 202 35 89 218 47 156 50 138 28 94 37 29 131 205 180 148 196 183 76 9 46 143 103 203 149 179 211 2 27 59 13 157 163 134 172 6 32 108 23 14 130 20 58 142 34 18 155 150 81 119 4 161 121 16 227 72 146 184 85 15 17 193 174 132 166 33 87 204 154 75 198 167 5 190 185 189 11 100 213 12 133 3 158 114 186 19 107 110 153 7 91 > 45 1 1.45 10 0.36 11 0.37 12 0.37 13 0.41 14 -0.01 16 -0.15 17 -0.15 18 0.31 2 -0.08 21 -0.15 22 -0.15 23 0.67 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.11 4 -0.65 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.85 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.84 7 -0.62 8 -0.62 9 0.36 > 5.2 > 10 1 3 acceptor 1 4 acceptor 3 6 7 13 cation 3 7 8 23 cation 5 2 29 32 33 34 rings 6 14 16 17 19 20 22 rings 6 15 18 21 24 26 28 rings 6 19 20 25 27 30 31 rings 6 5 6 9 10 11 12 rings 6 7 8 13 15 18 23 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0265C9BA00000001 > 98.5876 > 50.969 > 10674148 151 17967813835003396978 10842051 180 9511164244759263611 10864689 126 18263634083148776101 10928967 22 11746934309195155841 11211813 89 18336266761197235070 11621639 179 17897433992224246893 11763715 3 17400651913960030799 12107183 9 18342464746143710378 12422481 6 18341893025988506772 13590594 115 18410578379388993528 14117953 113 18341613651499055021 14675019 173 17749113279203880596 14790565 3 17472139956717096356 14856354 85 15574724599010046899 14904525 67 16805321136730698428 15021287 119 18272087236032831806 15064981 113 17275111599955032421 15183329 4 18411696569713267590 15890870 6 18336543799510301877 16087824 20 18339081458518392429 16628084 112 17898003530742090762 16990350 14 17833554870279816796 17844677 252 18196378241093720086 19311894 1 18338796822993670227 21279426 13 18335420179592244068 21315764 268 18265337390364005403 23559900 14 18340482365649813266 24204213 92 17413035283483694847 24771293 8 18199738315307130736 249057 3 18411982442398418019 25223398 141 17749664070025837316 2838139 119 18413106165421622893 3103668 31 18117839893989547228 3117164 225 18410576227140210400 335352 9 18411135822750677676 3459 83 18343584049043894864 3737641 26 8070038782893401969 4144715 1 18191028000512311450 46939830 39 18041005037555478676 4938544 92 13479124650304803327 6009941 240 17967538951957661698 6086070 43 18338782494661134231 6328613 192 18408325514354515732 6371380 46 18333447647226910842 6376802 137 17418093174558071680 9982175 41 15213851603198685373 > 675.74 19.78 4.72 1.24 10.98 2.17 -0.01 0.68 -1.05 -0.39 0.14 -2.2 -0.35 0.83 > 1484.191 > 364.8 > 2 5 10 $$$$