6529531 -OEChem-05042417023D 43 44 0 0 0 0 0 0 0999 V2000 0.5169 -0.7971 0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 3.2396 -0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1826 -0.5860 0.4876 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -0.7467 0.4121 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 1.2917 -0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 -0.4835 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4265 0.1366 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7447 -1.9865 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8032 0.2392 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4238 -0.4618 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 0.1704 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 0.6825 1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 1.2896 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 0.7503 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 1.2624 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 1.9019 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 1.2685 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 -0.1790 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 2.0453 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8842 -2.1689 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0791 -0.0632 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9354 -2.9548 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -3.8506 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7326 -2.4510 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 -2.1149 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 -2.5485 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5184 0.1690 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8043 -0.1973 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8748 1.3036 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4138 -0.9338 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8126 -1.0111 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5606 0.5634 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2092 -0.2474 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 0.6831 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 0.7706 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 1.6849 1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 2.9600 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7759 -2.3938 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 -2.4379 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8645 1.7897 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7871 -2.7980 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 -4.3960 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 -4.0536 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 21 2 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 6529531 > 0.8 > 1 2 > 29 1 -0.57 11 -0.15 12 -0.15 13 0.03 14 -0.15 15 -0.15 16 -0.18 17 0.03 18 0.62 19 0.62 2 -0.57 20 0.44 21 0.69 22 -0.29 23 -0.3 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.42 40 0.37 41 0.15 42 0.15 43 0.15 5 -0.49 6 0.14 7 -0.14 > 4.4 > 8 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 5 donor 4 6 8 9 10 hydrophobe 6 4 5 17 18 19 21 rings 6 7 11 12 13 14 15 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0063A1FB00000001 > 70.1944 > 40.596 > 10366900 7 17821738221330794000 108634 29 17895204345161226162 114674 6 18260834747966456610 11595378 159 16630254610538921019 12107183 9 17838911330431579337 12236239 1 18060419135925707961 12293681 25 17970372367837740642 12596602 18 16988560242736475987 12788726 201 17632028510992073577 13009979 54 17773040748341698226 13140716 1 18265889345195854872 13533116 47 18272931614287775603 13544653 18 18334017177191178337 13583140 156 17774708780274347993 13836976 161 18334579079304552524 14251764 30 17556313773829712190 14386348 63 17458346342679635113 14863182 85 18410017624411397110 15250474 111 18272082864199463503 15375462 189 18060132154568698433 15635459 17 18187085022839259762 15848702 151 18335986385310269345 17492 89 18269838618753190619 1813 80 17822869588852109621 18681886 176 18340762749937075760 200 152 18410290328737938905 20028762 73 18272647991437748294 20645477 70 18334571343514492757 21033650 10 16227740900953430908 21197605 99 18120100734498361251 21267235 1 18410016516151325506 21285901 2 17822003199158935509 21304303 282 16310234390012436524 21344244 181 18129404695303701934 21421861 104 18058187063023075959 2255824 54 18410577318732355908 23402539 116 16009021787797148301 23557571 272 17167853145860071981 23559900 14 18410567401325503673 23598288 3 17416962820964989593 239999 70 18040714783585492688 314194 84 18343301505058274811 33824 294 18334856138822696200 3633792 109 18339071598438467237 465052 167 17967811648390029704 5104073 3 18267862791878137169 602551 16 15841264960498099045 9709674 26 18334018267833478875 > 445.76 11.44 3.2 1.12 8.9 2.12 0.05 3.14 1.15 -4.37 -0.84 1.01 0.06 -0.06 > 945.303 > 247.8 > 2 5 10 $$$$