56403012 -OEChem-04262407403D 46 48 0 0 0 0 0 0 0999 V2000 1.2567 0.7713 -2.5051 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 0.1065 -0.1826 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4558 -2.4803 0.7895 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4097 0.7145 3.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9785 1.6637 1.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 1.0641 -0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5970 1.3765 2.3017 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 -2.5343 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 -1.1481 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 -0.7220 1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 -2.8121 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 0.4216 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 -0.5238 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 1.8880 -2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1748 1.9091 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1539 -2.1941 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 -1.8836 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 -3.4928 -1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -3.7705 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 -4.1111 -1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0767 0.6934 1.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 2.6876 -2.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 2.7617 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 3.5224 -2.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9315 3.5605 -1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9016 0.4511 1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4850 1.0744 2.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1982 1.0063 2.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0021 -1.1239 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0093 -0.4392 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4517 -0.7943 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4802 -1.4356 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0153 -1.4820 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 -2.5491 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 -3.7676 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 -4.2551 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5615 0.7609 2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5881 1.4026 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 -4.8571 -2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 2.6630 -4.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 2.7991 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 4.1494 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 4.2154 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 1.1819 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 -0.4805 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2560 1.0884 3.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 28 1 0 0 0 0 4 46 1 0 0 0 0 5 28 2 0 0 0 0 6 12 2 0 0 0 0 6 15 1 0 0 0 0 7 27 3 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 21 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 22 2 0 0 0 0 15 23 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 39 1 0 0 0 0 21 27 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 56403012 > 1 > 1 172 89 139 122 115 198 90 192 132 46 13 143 150 146 112 174 171 58 93 10 205 68 177 52 208 15 164 57 123 194 179 19 56 170 4 22 17 120 96 210 133 39 74 148 73 18 196 69 78 119 62 144 5 187 188 99 131 12 24 182 49 109 126 173 106 3 88 87 169 204 138 2 102 59 77 33 67 201 104 105 70 100 190 175 91 127 211 154 55 9 38 168 209 191 80 147 60 34 71 53 185 189 107 101 155 41 178 118 207 72 50 36 48 125 117 157 28 103 79 199 181 135 97 110 193 163 142 85 160 114 165 121 124 151 176 162 140 183 83 63 212 136 129 7 45 195 145 111 21 64 116 161 113 128 202 108 51 94 203 43 47 197 82 152 200 153 32 65 27 29 184 66 159 206 95 6 84 44 92 75 86 98 186 16 37 81 137 42 30 156 149 166 11 130 35 40 141 23 54 14 8 61 31 180 76 167 158 25 26 134 20 > 37 1 -0.08 11 0.08 12 0.33 13 0.15 14 0.04 15 0.23 16 -0.15 17 -0.18 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 0.2 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.29 27 0.36 28 0.66 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 46 0.5 5 -0.57 6 -0.57 7 -0.56 8 0.03 9 0.28 > 9 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 4 5 28 anion 5 1 6 12 14 15 rings 6 14 15 22 23 24 25 rings 6 8 11 16 18 19 20 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 035CA44400000001 > 71.5065 > 45.803 > 10764073 3 18202006547085688060 12166972 35 17331090198042083174 12422481 6 18334017155204593962 12788726 201 17684882069409806042 13009979 54 17404857537362104486 13134695 92 17322645919171195446 13583140 156 17337598842932312992 13965767 371 18412827967030790298 14114207 22 15183704475564638603 14725015 67 17755316578163649483 15003188 8 18410864261117707187 15297060 5 17768575751352830508 15420108 30 18050585219574849389 17980427 26 17417529095022520982 1979834 28 18194993801946827521 20587220 17 17842558445299013137 21033648 29 18130240344513315594 2132832 1 17621871419700341887 238918 7 18264209119503352911 27425 322 16414661275759691411 3380486 77 17096108929642128865 4409770 3 18048277246431902574 513532 50 17700723699825008727 5171179 24 18052248497252723438 550186 83 17751390389011108813 552612 73 18272660078197671388 58260988 114 15937795334545508024 9862522 239 18337094705647151882 9981440 41 17908382958856955592 > 556.36 9.64 5.34 3.17 0.7 2.62 0.7 -5.4 14.43 2.9 -4.46 -0.55 -1.97 1.77 > 1160.029 > 314.9 > 2 5 10 $$$$