59462555 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 17 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 11 14 27 14 5 7 8 15 6 16 17 9 10 20 21 22 18 19 23 11 24 12 25 13 13 26 14 1 1 1 2 1 1 1 1 1 1 1 2 1 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 -1.7926 -3.791 -3.6403 3.4388 2.5526 1.0722 3.1891 4.9143 0.388 0.3881 -0.9804 -0.9802 -1.6645 -3.094 3.2158 2.7932 2.7899 5.1991 5.1199 3.2968 2.1916 3.9059 5.5589 0.9218 0.9109 -1.4974 -4.7514 2.3866 -1.1016 0.4943 -0.1411 -0.4672 -0.3902 1.2734 -0.2974 0.8118 -1.5222 0.8817 -1.4524 -0.2503 -0.2256 -0.8508 0.2084 -1.4743 0.4013 -1.3138 2.022 1.3702 1.52 -0.1084 1.692 -2.4634 -2.3428 -1.0795 0.6309 0.4325 -1.179 -0.4644 0.7536 0.4696 -0.9936 -0.0885 0.651 0.0266 0.3893 -0.2347 -0.0537 -0.3397 -1.2714 1.5858 1.1219 0.7057 0.2636 -0.2015 -1.4323 -1.7849 -0.9535 1.0022 -0.1211 -0.5836 0.2338 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038B539B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.5852 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18272644606818466969 12032990 46 18270963556687325995 12119455 92 14562524094236250922 12932764 1 17203316784932466202 13380535 21 17914344472073568873 13538477 17 18261666065014713818 13760787 19 17676761016065103659 14911166 2 18271517658907669951 14993402 34 18333731312546816796 15775835 57 17821447976104490638 16945 1 18273205404903413995 17802600 8 18408600366692115828 18186145 218 18187086143836058956 19026448 5 16660633047098534891 200 152 18333730225862120474 20510252 161 18131354081294101000 20645476 183 18113893888111142426 21119208 17 18333449846371095782 21501502 16 18054504708128969171 22485316 2 13973970891501766390 22959321 54 18335424612209847324 23402539 116 18272081699803831702 23493267 7 18040427781270637363 23557571 272 17775292642903379824 23559900 14 18201154451755149352 23598291 2 17972314011014292306 25610 137 18408891762684285385 2748010 2 17911504704042900251 3312278 4 18408319978231166563 353137 74 18410012117550997977 474 4 17459758210537206804 537710 114 18337677511023340557 53812653 8 18412263913074932275 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 278.24 7.36 1.74 0.92 4.2 0.69 -0.1 -0.21 -1.52 -0.95 0.17 0.02 0.17 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 562.898 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 164 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 4 5 2 3 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 15 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 0.09 14 0.63 2 -0.65 24 0.15 25 0.15 26 0.15 27 0.5 3 -0.57 5 0.14 6 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 2 acceptor 1 3 acceptor 3 2 3 14 anion 3 4 7 8 hydrophobe 6 6 9 10 11 12 13 rings 14 0 0 0 0 0 0 0 1 3