40990006 -OEChem-05072406243D 48 51 0 0 0 0 0 0 0999 V2000 -1.5581 2.9004 -2.2124 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 1.5925 1.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 3.6006 -2.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8763 0.4250 -0.7488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 -3.6205 0.8337 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0245 -4.5994 -1.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -0.2249 1.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2838 2.5833 -0.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5912 1.3728 0.5473 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6183 1.1338 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 -1.1566 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 2.1756 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 1.7576 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9496 -0.5643 2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0926 1.6695 2.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5787 2.6150 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 2.0652 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3024 0.5951 2.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 3.0887 -1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 -1.9671 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7728 -1.2747 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 1.3336 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 -2.8956 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3411 -2.2036 -2.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 -3.0139 -1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5952 0.3757 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7959 0.5822 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 -0.8127 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4037 -3.7501 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7864 -0.3999 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3754 -1.7948 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5760 -1.5884 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0422 1.8836 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 3.4649 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4372 2.7162 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9678 -1.5934 2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 2.7187 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 0.6586 3.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4795 -1.8610 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -0.6661 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8659 -2.2981 -3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -3.7284 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 2.2085 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 1.5038 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -1.0452 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7213 -0.2394 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 -2.7208 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3472 -2.3531 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 22 2 0 0 0 0 5 29 1 0 0 0 0 6 29 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 22 1 0 0 0 0 9 26 1 0 0 0 0 9 43 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 20 1 0 0 0 0 11 21 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 22 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 38 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 44 1 0 0 0 0 28 31 2 0 0 0 0 28 45 1 0 0 0 0 30 32 2 0 0 0 0 30 46 1 0 0 0 0 31 32 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 M CHG 1 5 -1 M END > 40990006 > 1 > 1 154 153 117 180 53 217 202 166 95 73 80 204 146 207 133 141 218 156 65 13 164 148 94 190 145 105 184 134 83 149 213 75 30 115 212 101 203 135 2 92 129 76 99 123 221 14 84 139 198 16 67 25 108 98 172 104 158 103 58 33 64 155 35 143 59 42 188 150 124 174 81 26 209 130 220 55 24 111 66 179 74 147 216 131 102 127 17 185 118 106 113 97 56 132 214 86 165 78 71 38 177 152 163 110 167 162 128 189 191 62 39 151 183 9 50 54 109 12 61 160 136 68 138 206 70 176 93 205 169 116 140 193 195 157 137 29 88 182 91 219 28 79 10 7 211 87 114 51 6 199 57 82 125 45 18 178 122 119 171 47 69 22 8 43 197 32 200 126 121 48 5 34 37 63 196 194 85 89 210 46 173 27 60 49 21 40 11 187 100 208 90 170 52 31 23 201 120 77 144 142 181 36 107 41 112 3 15 161 4 44 186 96 192 72 215 175 168 20 159 19 > 46 1 -0.24 10 -0.2 11 -0.02 12 0.12 13 -0.11 14 -0.3 15 -0.15 16 0.36 17 0.62 18 -0.15 19 0.77 2 -0.57 20 -0.15 21 -0.15 22 0.57 23 -0.18 24 -0.15 25 -0.15 26 0.12 27 -0.15 28 -0.15 29 0.98 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.9 6 -0.9 7 0.33 8 -0.42 9 -0.55 > 7.4 > 11 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 5 6 29 anion 5 1 8 12 17 19 rings 5 7 10 14 15 18 rings 6 11 20 21 23 24 25 rings 6 26 27 28 30 31 32 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0271753600000001 > 96.2415 > 55.884 > 10305334 12 17346043260163930545 10483366 6 18193244504838159719 10864689 126 17766565651588755590 11014199 57 17977099386198090074 11524674 6 18271237206101839109 12422481 6 18265914487285578859 12633257 1 18201447990393323488 14068700 675 17630310051727237743 14114206 34 16878208801633522348 14114207 22 18193830454077966103 14279260 333 17458901523686500650 14840074 17 18335145262846134298 14950920 106 17632572777658532784 15274700 242 17458617918189538144 15444296 8 16153713081174233855 16110190 28 18410019849025030272 16112460 7 18342181111167682648 16120349 306 18342454811715809890 161222 619 16826722786952344049 16728300 4 17903937878692308947 17627616 140 18046050567782406082 17974551 9 17774440623922273872 19311894 1 18187641474898371506 19319366 153 16536803092751808655 20764821 26 18340199688077355486 20775530 9 17548134884228171095 21796203 349 17899733208239814736 229767 44 18412827997248418642 469060 322 18333729113413090343 484985 159 18131053949132333597 5080951 261 17751893905909292304 56638632 33 17701815707902670337 > 618.1 12.31 5.17 2.26 24.84 2.91 -0.31 3.08 -6.73 -1.91 3.31 -3.17 -0.89 -1.3 > 1347.371 > 337 > 2 5 10 $$$$