164905 -OEChem-12282220023D 56 57 0 1 0 0 0 0 0999 V2000 0.4389 -0.3071 2.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 0.9890 -1.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -1.1070 -0.6327 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1575 0.0244 0.3662 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0518 -1.1808 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6121 0.1438 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 1.2786 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 0.3356 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0755 1.3475 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 -2.4425 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 0.1502 1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 0.8031 -0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 2.6284 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 -3.1259 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 0.9036 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4772 0.4350 1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.0876 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5184 1.2077 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 -2.9928 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4046 0.0180 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8882 0.3873 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7305 -0.8122 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 0.6708 3.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1991 -0.4424 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 -0.9157 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 -0.3078 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 -1.4160 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3199 -1.9829 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 0.1126 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.2474 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 2.1706 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8572 2.8961 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 3.4635 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8618 2.5194 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7198 -4.0930 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 -3.3062 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 -2.5072 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 0.2870 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 1.4506 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8428 1.5760 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6929 2.0442 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -2.5072 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -3.9588 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0648 -0.3666 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2756 -0.7985 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2387 0.7521 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0147 1.2066 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 1.1740 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3682 -1.1921 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6273 -1.6242 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 1.2339 3.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 1.3575 3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 0.1514 4.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3391 0.3446 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7829 -1.3144 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6020 -0.0862 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 2 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 19 2 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 164905 > 0.8 > 1 57 56 31 43 44 40 9 16 41 51 54 30 46 38 58 5 22 49 13 45 60 59 10 48 15 28 6 26 12 8 27 4 36 52 55 3 24 7 18 53 34 47 17 2 21 14 35 19 37 20 33 23 39 25 11 50 29 42 32 > 25 1 -0.36 10 -0.28 11 0.08 12 0.08 13 0.14 14 0.14 15 -0.14 16 -0.15 17 -0.15 18 0.14 19 -0.3 2 -0.53 23 0.28 3 0.14 31 0.15 38 0.15 39 0.15 4 0.28 42 0.15 43 0.15 48 0.45 6 0.14 7 -0.29 8 -0.14 9 -0.28 > 7.8 > 6 1 1 acceptor 1 2 donor 1 24 hydrophobe 4 18 20 21 22 hydrophobe 6 3 4 5 6 7 9 rings 6 8 11 12 15 16 17 rings > 24 > 2 > 0 > 0 > 0 > 0 > 1 > 9 > 0002842900000001 > 58.4885 > 30.446 > 10366900 7 17896622612793147108 10595046 47 18413110533377398301 10906281 52 17314536831526531132 11135609 149 17097749319386592751 11421498 54 17489314027472460066 11796584 16 17988363672734605391 12236239 1 17417540116383395140 12553582 1 16128364940265772989 12730499 353 18334023799503234864 13009979 54 16913418312793724422 13533116 47 18342174449826205055 1361 2 18334860570791550821 14022347 108 15913325780003575224 15183329 4 17458896056461741893 15324884 4 17607564416155180874 15348495 7 11527652116998355029 15475509 35 17988629762954429907 15537594 2 17775278387954306775 15849732 13 12901552343047395602 16945 1 18188777133059573696 17134984 74 18408881867681697623 17980427 23 16589439806939497854 20645477 70 18338801108817176262 21049683 118 18052235570154984920 21267235 1 15195297421030317972 21285901 2 17240762848434583471 21344244 246 18199762354007796694 22182313 1 17314257525634392547 23419403 2 14498925348568040386 23516275 137 17559422235157103023 23522609 53 17630635430023763449 23559900 14 18268986648277435833 238 59 18336841788361530054 3472631 163 15936705859902614724 404807 78 18193559098277189999 4072396 5 14851595605088672729 4340502 62 18131338735417987634 465052 167 16630807725175496165 495365 180 18408323289893856656 513532 50 17313096419643422515 57527295 17 17607815997853711954 59755656 215 18040718069457124253 6327066 14 17973733760010719460 70251023 43 17460866298476097411 7495541 125 17346874564069179913 8863177 126 17130980036118189151 > 482.17 13.3 2.5 2.05 32.76 2.07 2.11 -0.04 -7.01 -3.48 -0.32 -1.09 -0.49 -0.93 > 988.825 > 278.5 > 2 5 10 $$$$