46897812 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 8 8 8 8 8 8 7 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 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 17 17 18 18 19 21 21 10 31 12 32 13 33 16 19 21 20 21 9 16 29 9 11 14 22 10 23 12 24 13 25 26 13 27 28 15 17 16 18 19 30 20 34 20 35 36 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 8 9 11 14 22 3 1 9 7 8 10 23 3 1 10 1 9 12 24 3 1 12 2 10 13 27 3 1 13 3 11 12 28 3 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 3.3643 3.2756 2.9234 -0.6497 -3.3609 -4.1955 1.2097 0.9735 1.8862 2.3863 1.7064 3.0408 2.1616 -0.403 -0.9203 -0.1237 -1.2142 -2.1985 -2.466 -2.943 -4.453 0.8007 2.756 1.5792 2.592 1.105 4.0272 1.3037 1.7747 -0.8898 4.095 2.4153 2.3498 -2.6021 -4.6446 -5.3479 -1.4888 1.277 3.0371 -3.5513 2.0816 0.0361 -2.3272 -0.0229 -1.0442 -0.557 1.3258 0.8241 1.8446 -0.0104 -1.2137 -2.4652 1.1376 -1.264 1.0603 -0.1055 1.4262 -0.3675 -1.2426 -0.5567 1.2056 2.085 0.7629 2.115 -3.1694 2.0766 -1.5113 1.359 3.6817 -2.1754 1.9477 1.4965 -1.1551 -1.9372 0.3094 0.0165 0.0524 -0.9072 0.5661 1.3947 0.691 -0.6809 1.4824 -0.6008 0.1189 0.7419 0.1906 0.2412 0.7306 -0.3869 0.1508 -0.3946 -0.6239 2.4249 1.3318 -1.4228 2.1231 1.9952 -0.1258 -0.5067 0.6179 1.1633 -0.5139 -2.3831 0.7579 -0.815 -1.5687 0.0049 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CB9A9400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.2348 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.304 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18335976567020513405 11370993 70 18339637949051386716 11640471 11 17315340673389401092 12173636 292 18336822095709495039 12730499 353 18335145246399267193 12824470 246 13541921052905016012 13140716 1 18340477898836333435 13583140 156 16950827207099904025 13965767 371 17823394098437333444 14289901 80 15502373392501861745 15475509 35 13110382655431173421 16945 1 18268708316620576723 17134986 127 18408036308083088225 17980427 23 17840546514575096920 1813 80 17098878471084436538 18186145 218 18341044130134433057 18981168 100 18188780559741862618 19591789 44 18412548738717432275 19862831 5 18130506344938798033 20645476 183 18333729134872212787 20671657 1 18335974298845128050 20775530 9 14044087778560473276 21524375 3 18186798075836798155 2255824 54 18339071580282697467 22802520 49 18127703827291460562 2334 1 18340758347263093035 23419403 2 14250465046258278979 23557571 272 17834115621166472392 23559900 14 18201161040330121840 238 59 18411702058580926955 25 1 18262806150792171187 2637199 183 18336558130939974967 2748010 2 18340763857643129107 3060560 45 18337384933561301734 474 4 17676210190582741397 5262128 65 17703246030553372508 633830 44 18272363158017657845 7364860 26 18268419140487935867 81228 2 17761215814006648963 9709674 26 18199470042105163950 9981440 41 18048869994958088056 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 391.97 6.51 3.02 1.21 4.09 1.16 -0.11 -3.66 -2.76 -0.8 0.15 -0.89 -0.25 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 872.746 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.1 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2010.09.21 1 2 11 4 17 15 13 12 5 3 10 9 7 6 14 8 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.68 10 0.28 12 0.28 13 0.28 14 -0.14 15 0.09 16 0.54 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 0.08 21 0.56 29 0.37 3 -0.68 30 0.15 31 0.4 32 0.4 33 0.4 34 0.15 4 -0.57 5 -0.36 6 -0.36 7 -0.73 8 0.14 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 5 6 19 20 21 rings 6 14 15 17 18 19 20 rings 6 7 8 9 14 15 16 rings 6 8 9 10 11 12 13 rings 21 5 0 5 0 0 0 0 1 2