18461856 -OEChem-03292411493D 43 45 0 1 0 0 0 0 0999 V2000 -2.0151 -0.6913 -0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2377 -0.2542 0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 -3.4649 0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3178 -1.9570 -0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0822 1.3497 -0.6711 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1813 2.0215 0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 1.2134 -0.7806 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1472 0.8043 0.4699 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7447 2.7433 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 1.5823 1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 3.4667 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 3.0926 1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 0.5725 -2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0702 0.6624 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 0.9582 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 -2.8122 -0.1906 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1825 -1.6364 0.4291 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2796 -1.3460 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 -0.2532 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6615 -3.4005 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -2.6511 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 -0.2564 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 3.1342 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 3.0089 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 1.2454 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 1.3602 2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 4.5491 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 3.2570 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 3.5755 2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 3.4921 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 0.7053 -2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 -0.5044 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 1.0219 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 -3.3119 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1703 -1.9789 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 -0.9306 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 -1.1645 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1117 0.4053 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9027 0.1287 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 -2.7326 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 -4.3178 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 -3.6970 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -2.3888 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 18461856 > 1 > 1 124 196 56 42 47 80 171 103 160 141 109 175 4 172 162 39 187 84 46 133 27 115 18 6 70 157 143 83 17 72 19 207 71 5 52 144 190 14 40 65 102 129 173 25 105 201 212 22 104 193 156 69 77 113 100 174 119 117 30 3 151 110 55 214 41 158 9 36 146 73 10 140 142 13 205 75 167 34 86 165 44 95 118 199 170 15 68 203 164 116 159 57 92 85 43 45 114 32 63 128 177 131 35 51 163 182 82 94 96 54 197 20 147 132 213 29 179 180 130 121 111 120 148 211 88 183 126 135 64 79 67 21 62 185 206 215 93 186 11 2 189 188 97 204 145 101 7 33 198 59 200 23 112 60 66 155 149 90 181 106 61 139 154 153 194 58 195 134 123 191 12 122 209 24 99 38 125 8 127 76 37 74 210 16 166 161 176 48 78 152 91 107 89 169 137 26 202 49 98 108 178 168 208 81 87 138 184 31 50 136 192 28 150 53 > 22 1 -0.43 14 0.66 15 0.66 16 -0.05 17 -0.05 18 0.38 19 0.38 2 -0.43 20 -0.05 21 -0.05 3 -0.3 34 0.1 35 0.1 4 -0.3 40 0.1 41 0.1 42 0.1 43 0.1 5 -0.57 6 -0.57 7 0.06 8 0.06 > 10.4 > 5 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 7 8 9 10 11 12 rings > 21 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 0119B4A000000001 > 39.5886 > 25.374 > 10291535 26 8933845822189516650 107951 10 17766278669793902596 114674 6 17828474001008496283 12506688 2 18339922743863535850 12969540 37 17904755935815350822 13135754 10 17415871044573112266 13140716 1 18341897398064370643 13533116 47 17906738356235565531 13631057 29 18410011031747666010 14251731 5 18337110171592627027 14251740 79 18196083335616793527 14251757 5 18337110047196707490 14363568 33 17760669335400708250 14863182 85 16964075467516197063 14866123 147 18268148643922556435 15422964 175 18268416005235786096 16945 1 18117817950621491933 17859628 70 17688596382644164899 17859628 97 17257370743781078178 20600515 1 18411990126459440757 20775530 9 18336546130754591802 21665056 4 17978507529505541396 221490 88 18411135862064824354 23466295 7 18337122154725436826 23559900 14 18341316822209180176 238078 22 18408888421363285262 3421961 26 18050286169976695491 3737641 26 18193289708583394210 394222 165 15542914292830632329 4921388 177 18196093231791129798 57003041 14 18336540620595711917 7097593 13 17912927480795552783 7987 15 17245843915084853475 9709674 26 17914611658068866126 > 396.95 7.48 4.86 1.37 8.79 1.54 0.05 10.02 0.28 -3.66 -1.35 -0.38 -0.52 1.18 > 813.642 > 227 > 2 5 10 $$$$