16010689 -OEChem-04262411333D 52 55 0 1 0 0 0 0 0999 V2000 1.6722 0.9914 1.3149 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 0.2123 1.8622 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 1.8736 2.1684 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 2.1090 -1.7097 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 1.8553 -0.0459 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.8379 1.1913 0.4238 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 -1.7222 0.2442 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 2.7336 0.1133 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2683 4.0200 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1507 2.5895 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 3.6021 -1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1876 1.9813 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 -0.1368 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -1.3703 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 0.2685 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 0.3591 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 -2.2290 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0466 -0.5822 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -1.8292 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 -0.3910 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 0.2841 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 -3.4785 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 -1.2161 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5469 -0.5409 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1194 -1.2909 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 -2.9371 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9687 -0.3302 2.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 -3.8439 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2881 -2.1729 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 2.9643 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 4.7498 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5924 4.4912 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6869 1.9189 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 3.1070 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 3.1286 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 4.4448 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 1.2091 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 1.2384 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0831 -0.2766 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3664 -2.4875 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 0.8223 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 -4.1741 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0475 -1.8050 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9432 -0.5933 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -3.1666 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -0.7278 2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 0.6983 2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5726 -0.9263 3.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 -4.8058 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9611 -2.2240 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8764 -1.7939 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9458 -3.1845 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 37 1 0 0 0 0 7 14 1 0 0 0 0 7 26 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 21 24 2 0 0 0 0 21 41 1 0 0 0 0 22 28 2 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 16010689 > 0.8 > 2 9 37 126 204 161 35 60 193 70 156 153 78 110 65 152 66 180 104 141 86 140 181 61 92 85 212 176 11 222 185 112 144 76 217 50 159 33 188 184 71 100 102 123 7 164 175 189 75 42 87 138 166 209 219 132 192 67 220 216 72 205 131 84 57 20 95 99 172 202 154 106 83 187 201 93 39 145 117 21 150 118 207 214 73 109 125 165 136 59 174 40 107 88 179 79 19 97 173 155 74 177 34 200 178 139 135 137 45 26 16 64 206 15 91 25 157 89 98 113 130 49 115 56 133 108 32 168 122 28 199 105 160 27 48 171 148 8 94 194 38 114 51 62 149 10 80 190 197 208 183 53 58 47 12 63 158 31 90 23 146 1 81 44 195 186 215 120 96 121 17 46 124 218 116 82 101 143 103 182 142 18 147 69 22 43 68 134 191 119 210 221 52 167 169 111 54 129 128 24 13 163 14 162 196 41 170 198 55 4 3 36 127 77 213 203 211 30 151 5 29 6 > 36 1 1.45 10 0.36 12 0.57 13 -0.01 14 0.31 15 -0.15 16 0.12 18 -0.15 19 -0.15 2 -0.65 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 0.16 27 0.14 28 -0.15 29 0.14 3 -0.65 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.85 6 -0.55 7 -0.62 8 0.42 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 5 8 9 10 11 rings 6 13 14 15 17 18 19 rings 6 16 20 21 23 24 25 rings 6 7 14 17 22 26 28 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00F44DC100000002 > 80.1502 > 45.736 > 11828532 37 17241335814711402595 12596602 18 16988843908082996259 12788726 201 17826224095612816121 13383661 66 17702121200510722886 13402501 40 18409165510793745587 1361 2 18338234993446282354 13989917 61 18194122052541513335 14747281 78 17241306016348907557 14863182 85 18268422611001151224 17138139 8 17052162786052406367 17357779 13 18334857186430712993 17492 54 17968957395372759588 19315092 285 17417517112396016291 1979834 28 18267858566020655553 20645477 70 18043524117863400189 20775530 9 18194972841736873955 21133410 171 17321219521962754443 21315764 371 17628914827121347051 23559900 14 18409439302801665189 25019877 29 18060418037215596734 338550 245 18125150795699235927 3737641 26 18129389193933429446 4280585 95 18188482489264792730 46194498 28 18114457980862968301 463206 1 18127965511417807775 469060 322 18338245843013681226 5309563 4 18410853252757714519 6287921 2 18341334499713931891 6669772 16 17904498633600794412 > 568.1 10.38 4.76 1.68 10.36 1.03 -0.76 -8.2 1.06 -3.39 2.35 0.83 0.56 0.66 > 1230.191 > 312.2 > 2 5 10 $$$$