44225859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 18 19 19 20 21 21 21 7 4 6 7 5 8 8 10 7 9 15 22 23 14 12 13 19 24 16 17 18 16 25 17 26 20 27 28 29 30 31 32 21 33 34 20 35 36 37 38 39 2 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 0.1304 -1.9941 -0.652 -2.7448 0.0445 -2.6887 -0.602 -2.0483 1.5194 -4.1489 4.2971 2.203 2.2248 -2.7596 -3.26 3.5918 3.6137 5.7822 -4.8467 -4.1523 6.4905 -3.4612 -1.9866 -4.7439 1.6654 1.7047 -2.2256 -2.4604 -3.9827 -3.762 4.1127 4.152 6.1127 6.0963 -5.9328 -4.6924 6.2156 7.5757 6.2322 -2.1643 -1.2387 1.2112 -0.0448 0.1299 -2.5035 -1.2117 1.1555 0.2247 -0.0269 0.4053 -0.5074 1.047 2.353 -3.0463 -0.4171 1.1373 0.5015 1.1711 2.3621 -0.5379 -2.3816 -3.2427 -0.9212 -1.1477 1.62 3.2899 -3.2241 -2.3776 -4.0017 -0.993 1.7796 1.5056 0.3811 1.1724 3.2954 -1.5552 -0.4357 -0.4158 -0.5647 -0.3049 0.0971 -0.1252 -0.0495 -0.5173 -0.3245 0.0538 0.0485 -0.1349 0.2331 1.0194 -0.8301 0.2167 0.7763 1.1117 -0.7378 0.3323 0.0289 0.2036 -0.5325 -1.2845 -0.9202 -0.288 1.7138 -1.5934 0.3586 1.5042 1.2497 0.5924 1.8721 -1.4298 0.0383 1.3767 0.0146 0.3304 -0.2339 -0.4333 -1.5898 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2D54300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.6462 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.475 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18199449087603130290 10411042 1 17979633760769256143 10616163 171 18410011065395215427 11315181 36 18188205502950977236 11545043 162 18130505323084806538 11796584 16 18131354094886196230 12107183 9 17902502693272131666 12236239 1 18114180835223938440 12293681 160 17702658823105160105 12390115 104 18058741178371798809 12403259 415 17846214510027641480 12403814 3 17894344459007808365 12616971 3 17385442133552534820 12788726 201 17973457773279123187 13140716 1 18268995474239868625 13167823 11 18334857259940977062 13583140 156 17704066326594534198 13760787 19 18333446534750909082 14420673 8 18266460911091802054 15042514 8 18338520862813197543 16752209 62 18270388507568568623 17844677 252 18339648953195260400 19489759 90 18059852852771677325 20645477 56 18341613694079092353 20645477 70 16271935861606572764 20681677 155 18408884027548327824 21033648 29 17631997733219072032 21236236 1 18342455971815544847 21267235 1 18335709363702941635 22182313 1 17987257610564720215 22224240 67 18343029853220585257 23175994 123 16845577538978953528 23402539 116 18201994426292509028 23557571 272 18201723967895979556 23559900 14 18131349700965502776 23598288 3 18268432519501136223 312423 11 18042133231068808396 335352 9 18411699885169434325 3545911 37 18411982438372599500 4073 2 18261678155943725170 4214541 1 18411136939742971492 474 4 17386856182710381924 5104073 3 18336822095889083888 5265222 85 18057893627358999230 559249 180 18410290294541698278 58051976 100 18335700563599853796 59755656 215 18270686355519462942 59755656 520 18335980883061693255 7097593 13 18042953298997175626 9709674 26 18343305846737617231 9981440 41 18411139108896966531 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 416.34 12.02 2.58 0.87 13.69 1.23 -0.07 -2.18 -0.17 -4.28 -0.08 0.47 0.13 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 902.407 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 226.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 5 4 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.48 20 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.63 31 0.15 32 0.15 35 0.15 36 0.15 4 0.12 5 0.36 6 0.3 7 0.63 8 0.18 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 21 hydrophobe 1 3 acceptor 6 2 3 4 5 7 8 rings 6 4 8 10 14 19 20 rings 6 9 11 12 13 16 17 rings 21 0 0 0 0 0 0 0 1 3