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-2.0741 2.2138 -2.0439 2.2426 1.6294 1.5912 -0.8884 -0.8601 0.6115 0.7067 -1.1087 -1.7607 -1.8629 -0.9575 0.9103 -0.8529 0.1592 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D4C8000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.5526 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16588022455111425996 10411042 1 17829039919797110402 10595046 47 18411981330825107209 10906281 52 17895774927344988381 11135926 11 18410847755658830047 11421498 54 18059574624853267473 11719270 70 18411696565070101970 12107183 9 17335348134857056953 12236239 1 18131632279326886736 12788726 201 17203050669528803763 13150687 139 18411990161246388342 13383668 254 17845106219265492321 1361 2 18409729538752231810 13631057 29 18200307862072401103 13692114 37 18057871623414074334 13835254 42 17404857545714597254 13968360 50 18411134710344117787 14790565 3 18410856589952772940 14840074 17 18114178657153170207 15183329 4 18060422421823862769 16728300 4 17171491335879871946 16993438 75 18191026909923739883 17138139 8 17772162436151931615 17980427 23 17096375101502365383 18365409 1 18269835496581239439 18681886 176 18337946908541459288 19319366 153 18272926094448334991 21033650 10 17129617646585288368 21049683 118 18195785557471645178 21054139 6 18271799164229123031 21344244 181 18060149717297238078 21792961 116 13398642658399270956 22224240 67 18410007749563872712 23516275 137 17202507553445277143 23559900 14 18187925140096990153 23569917 315 18342179960127984030 23576562 1 17971486345305311540 27425 322 18271528705990992716 335352 9 18334861620029050020 38695281 34 18410576188596677298 4017518 198 18272662255694188142 4073 2 17603874441788475401 4093350 32 18262520291471353753 4340502 62 18411984658791726351 5486654 2 18341614841109420216 5758199 1 18412544327295162008 59755656 215 17894911797758279888 59755656 520 18341608260892631614 8272917 22 18339365154140180083 9658208 31 18129933615651111194 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 550.43 17.23 3.67 1.15 17.71 7.43 0.04 -13.05 -0.54 -2.78 -1.15 0.59 0.1 -1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1180.087 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 11 9 13 8 10 7 5 3 2 12 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 0.1 11 0.27 12 -0.15 13 -0.15 14 0.12 15 0.45 16 -0.15 17 -0.15 18 0.06 2 -0.84 20 0.54 21 0.09 23 0.18 24 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.81 4 -0.24 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.63 50 0.15 54 0.15 55 0.15 56 0.15 6 0.37 7 0.37 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 cation 1 25 hydrophobe 1 3 cation 6 10 12 13 14 16 17 rings 6 2 3 6 7 8 9 rings 6 21 23 24 26 27 28 rings 6 4 5 15 20 21 23 rings 28 0 0 0 0 0 0 0 1 1