13976 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 7 7 6 6 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 10 11 11 11 12 12 12 13 14 17 17 18 18 19 19 20 20 21 21 22 22 23 24 15 16 7 13 27 8 14 28 7 9 15 8 10 16 10 9 25 26 13 15 17 14 16 18 19 20 21 29 22 30 23 31 24 32 23 33 24 34 35 36 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 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 2.5888 -2.5886 2.405 -2.4051 1.2206 -1.2205 1.2011 -1.201 0.03 -0.0299 3.7751 -3.7751 3.6677 -3.6678 2.5325 -2.5323 5.0275 -5.0275 4.8361 -4.8363 6.1826 -6.1826 6.0877 -6.0878 0.0509 -0.0508 2.3596 -2.3598 5.1227 -5.1223 4.7804 -4.781 7.159 -7.1589 6.9902 -6.9904 2.5896 -2.5894 -1.4551 1.4554 0.6669 -0.6666 -0.7376 0.7379 1.4023 -1.4019 0.5515 -0.5515 -0.849 0.849 1.3668 -1.3666 1.1723 -1.1725 -1.6186 1.6184 0.391 -0.3916 -1.0004 0.9998 2.4896 -2.4891 -2.4658 2.466 2.2543 -2.2546 -2.7044 2.7042 0.8671 -0.8678 -1.605 1.6043 -0.0015 -0.0015 -0.0012 -0.0016 -0.0017 -0.0019 -0.002 -0.002 -0.0022 -0.0021 0.0004 0.0001 -0.0001 -0.0002 -0.0005 -0.001 0.0019 0.0019 0.0013 0.0012 0.0031 0.0036 0.0029 0.0031 -0.0021 -0.002 -0.0025 -0.0014 0.0022 0.0024 0.0011 0.001 0.0043 0.0052 0.0039 0.0043 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000369800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.3204 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335132138154324992 10906281 52 18340506498585869359 11315181 36 17846782918420369825 11524674 6 17060336327285052623 11578080 2 16986294230823111722 12107183 9 17690280408807113467 12166972 35 18411140259463093289 12236239 1 18410855455833194505 12403259 415 18336816546174625973 12516196 113 18059853969711009984 12788726 201 17774724143319293881 13402501 40 18410855451538227263 13533116 47 17417813894636475046 14251764 18 18410855473013063694 14341114 176 18410298016343932464 14790565 3 18410015416133516369 15183329 4 18410573967971581977 15196674 1 18410573993741385728 15788980 27 18333454248200838673 17857418 61 18411981368661875308 1813 80 17022620875318423684 18681886 176 18343294898823391952 19141452 34 18410292531655079326 200 152 18131349713111692553 21033648 29 17895177901443060861 21130935 74 18272651238142821490 21236236 1 18341332206697514793 21267235 1 18410017649885704003 21279426 13 18338517409020772791 21421861 104 17823124641243211298 21709351 56 18335695053252064317 21792934 111 18340753850727941280 23402539 116 18272083903290911509 23522609 53 18193587560139243764 23536379 177 18410575071778177249 23559900 14 18341607165554859392 3004659 81 18334014974215710446 335352 9 18410855464423129533 34797466 226 17417818370124097404 34934 24 18410289203066266538 350125 39 18410293605412954749 3545911 37 18411419513893459424 3680242 22 18261388893690166746 4073 2 18041283278827301858 4214541 1 18410573994105434565 4340502 62 16443066084478192874 4463277 17 18410575076078419074 5104073 3 18410855481602999185 542803 24 17458347446280410806 559249 180 18410008814826817699 59755656 215 18411704257746815366 59755656 520 17167860881085784915 6138700 20 18336829689032709162 6328613 192 18334300898314842612 67856867 119 18339642359861779076 9709674 26 18263647440501795602 9996256 80 18411981390659289031 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.21 15.44 2.12 0.6 0 0 0 0 -0.02 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1087.611 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 -0.15 11 0.09 12 0.09 13 0.1 14 0.1 15 0.4 16 0.4 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.4 28 0.4 29 0.15 3 -0.6 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.6 5 0.09 6 0.09 7 0.1 8 0.1 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 11 13 17 19 21 23 rings 6 12 14 18 20 22 24 rings 6 3 5 7 11 13 15 rings 6 4 6 8 12 14 16 rings 6 5 6 7 8 9 10 rings 24 0 0 0 0 0 0 0 1 14