14326294 -OEChem-10101914523D 39 40 0 1 0 0 0 0 0999 V2000 -3.3118 2.8869 -0.1569 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 0.3591 0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -1.9184 -0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9509 -0.4858 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.9627 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 -0.1545 -1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 -0.3997 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 0.4401 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1418 -1.0352 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 -1.2783 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 0.2084 -0.2543 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0123 0.3051 -1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 1.8980 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0187 0.0622 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2226 -1.1969 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 1.2715 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -1.5241 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 0.8847 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -0.3135 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 -0.7347 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 0.6197 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 -0.7248 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 -2.0757 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 -2.3365 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -1.1365 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0293 0.2805 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 -0.7438 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 0.8306 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 0.7432 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 2.0916 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 2.2635 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5727 2.5541 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 0.3218 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9740 0.6006 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 -1.0088 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 -1.2696 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -1.6263 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5509 1.2770 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8137 1.1242 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 M END > 14326294 > 0.6 > 1 7 9 6 12 15 8 4 11 5 13 14 2 10 3 > 7 1 -0.29 11 0.28 15 0.28 16 0.29 2 -0.56 3 -0.56 5 0.56 > 3.8 > 5 1 2 acceptor 1 3 acceptor 4 8 12 13 14 hydrophobe 5 2 3 5 11 15 rings 6 4 5 6 7 9 10 rings > 16 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00DA9A1600000001 > 45.3464 > 25.422 > 10465860 228 18042405724989393090 10498660 4 18269551646571918401 10608611 8 18271806856035274512 10646746 165 18411699881064292648 10922523 26 17917433159260466924 11046707 91 8862937286347933329 11471102 22 14851607678257104815 11552529 35 16516832396531119041 11715629 250 18270956946516282200 12162725 195 18337669823152998560 12173636 292 18339072795621564967 12186901 62 18271535255283212599 12491281 212 18187368743925467706 12670546 56 18337375098281457274 13464514 151 17842852022564414949 13839132 238 18340772537824573839 13965767 371 17537160246792561853 14252887 29 14273460262622174096 14289901 80 18337670935560467866 14957384 54 17896587406524981973 15209294 21 18113614556153937048 15219456 202 18059864943199554879 15309172 13 16225763038586196426 15775835 57 18260270711449040809 16945 1 18340203089279892750 1741750 31 18340486652016715937 17834072 32 18267584615948564041 18186145 218 17632589248688910822 19026448 4 17988647427848501822 19026448 5 18186799214383036954 19422 9 17967530198909153642 19862831 5 14476961151529437613 200 152 16298664005815003771 201361 129 18114461158758985066 20233049 118 18060410292619577680 20281407 28 7997973478845371535 20510252 161 18413112775349865891 20645477 56 17845931943670301594 20645477 70 16200159776825797014 20711983 171 18408041814447264182 21452121 199 9582358709711531751 21524375 3 18336261237331286923 22182937 141 18271816670658382825 22485316 2 8935008052955398150 231179 274 18340486651621271769 23402539 116 18271796938992477663 23402655 69 13110976322288996978 23493267 7 18272093785636418475 23557571 272 18201734976134562215 23559900 14 17989210309567782086 25 1 17417539003628026427 305870 269 18261957327995058067 3286 77 18042953441184347906 474 4 17243585475256678332 568465 68 13767931216960314869 633830 44 18040442079180147574 7364860 26 18193274087771787179 77492 1 17749387104595364214 7832392 63 18410009922981199068 81228 2 16697209602677246798 > 319.4 7.46 2.08 1.24 0.81 1.26 -0.07 3.52 0.42 -2.26 0.03 0.92 -0.22 -0.07 > 640.052 > 192 > 2 5 10 $$$$