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-1.0218 0.3011 -1.8804 0.1729 0.5015 0.2658 -0.0477 0.3319 0.136 -0.2901 0.0851 -0.2263 0.061 1.1979 -1.1484 1.1254 -1.2209 -0.0841 1.4133 -1.8241 -1.6449 0.1223 1.9038 1.7199 1.2424 2.5496 -1.8952 -0.2493 -1.3254 -0.2084 0.6538 1.1564 -2.4909 -2.2332 -2.0996 -0.0796 1.2568 -0.2441 0.3401 0.5803 -0.5347 2.148 -2.0433 2.0194 -2.1699 2.1586 1.7473 1.2998 -1.8566 -2.193 -2.4627 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015EE9860000000D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.1248 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.996 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17472138376454071897 10290309 65 18049727308684771601 10411042 1 18121501520695853682 10483366 6 18339632430472475423 10815517 723 18271535298971552467 11297010 23 17325190841644405844 11720765 8 17480287308061064807 11991303 11 18337113358900875420 12553582 1 17976557322786576562 12788726 201 18261381308678013546 13004483 165 18123744524701151970 13540713 4 17249503781641396377 13692114 37 18196636424504664467 13757389 114 18334869268759896692 140371 6 17544474614250968553 14659021 117 18339068406634239832 14674994 50 18270695245743082785 14844126 61 18335704974937520706 15042514 8 18339080496560898816 15230672 131 18192156993808989454 15439362 3 17905043652101819910 15927050 60 18267021661610491642 15968369 26 17469883285961220955 16087824 20 18409166624292159259 17539 30 18410854408093373836 19311894 1 18268142244743356951 20028762 73 18413113853582115145 21033648 29 18267009571499567784 23516275 137 16486145980893860143 23536364 44 18190723414311475255 23559900 14 16972515322955456723 23929065 36 18266157574583375088 24771750 20 17615422358737928332 25019877 29 18265343810844806613 255183 313 18269577012558390609 3103668 31 18335691785256283623 38695281 34 17977659819067891850 4017518 198 18122624951782770694 4353968 344 18120110626847242380 508180 173 18051105276845179655 513202 73 18339932601557986722 5969126 39 18267583697099076852 59755656 520 18336543803409272844 613672 6 17904752633734866450 6669772 16 18053667975432374302 6691757 9 18122881198073540600 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.17 11.03 9.29 1.33 23.15 0.22 -0.19 -2.42 -0.28 -17.77 -2.94 -0.4 -0.14 -0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1281.921 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 346.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 13 12 2 17 15 14 10 3 19 9 16 6 11 18 5 8 4 1 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.27 11 0.37 16 0.41 18 0.31 19 -0.15 2 -0.36 20 0.62 21 -0.15 22 0.08 23 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.36 30 0.28 31 0.28 4 -0.81 5 -0.87 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 -0.62 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 3 5 6 16 cation 3 6 7 20 cation 3 8 12 13 hydrophobe 3 9 14 15 hydrophobe 6 17 18 19 21 22 23 rings 6 24 25 26 27 28 29 rings 6 6 7 16 17 18 20 rings 31 0 0 0 0 0 0 0 1 3