10267191 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 53 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 13 13 13 14 14 14 12 7 13 10 14 8 21 22 6 7 9 8 15 16 11 17 18 10 19 12 12 20 23 24 25 26 27 28 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 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 3.7057 -1.5956 2.6148 -4.2125 -0.7668 -2.1345 -0.557 -2.8899 0.3077 1.592 0.7273 1.8018 -1.8925 3.2995 -2.7231 -2.0508 -3.003 -2.3271 0.1497 0.8738 -4.1194 -4.7446 -1.1795 -2.8976 -1.8612 3.5278 2.6918 4.2376 -1.3978 -1.9663 1.5959 1.746 0.2658 0.7773 -1.0846 1.2277 1.1551 0.6941 -1.5457 -0.6563 -2.6105 1.7993 0.0279 1.6213 0.3906 2.0071 2.2097 -2.6015 2.5234 1.03 -3.423 -3.0355 -1.9121 0.8541 2.4272 2.3204 -0.8264 -0.0827 -0.1095 -0.4211 0.1914 0.5026 -0.0879 -0.7537 0.1814 -0.108 -0.3773 -0.3875 1.1547 1.1243 1.0433 1.2016 -1.452 -1.2799 0.395 -0.5937 0.2318 0.0724 1.3254 1.0878 1.997 1.6266 1.7834 0.9143 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009CAA3700000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.3579 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18340486759090308676 11680986 33 18342460344176518210 12532896 13 18334568041101405899 12730499 353 17899414191539466989 13140716 1 18413114956892753834 13380535 21 18339376252435808804 13380535 76 18412535522527633597 14115302 16 18189071810549663318 14648413 74 18413111671369216690 14897335 6 18342729736977890444 14911166 2 18268436732932358846 14993402 34 18195815067944073598 15219456 202 18342460378346371978 15279308 100 18336550430158630380 16945 1 18197790911761243302 18186145 218 18338792300192829437 18380122 1 18053392273013255674 193761 8 18340210786045871022 20511035 2 18413112783649767158 20588541 1 18195257624165248998 20715346 28 18341901843629880506 21029758 11 18057042402862595284 21501502 16 18411985801316246110 21524375 3 18264210206035237367 22182313 1 18270691977362569334 2334 1 18268998746630421006 23402539 116 17698159552619771934 23402655 69 18052249606050312821 23559900 14 18340215081878538654 25 1 18193557766366777629 2748010 2 18341904034015806814 7364860 26 18131632275390336212 74978 22 18410578366350532390 81228 2 18043817695952254731 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 283.33 6.16 2.64 0.98 0.63 0.79 0.12 -1.86 -1.11 0.17 0.68 -0.11 0.07 1.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 554.37 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 175.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 7 15 4 13 12 14 10 8 9 6 1 11 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.08 10 0.08 11 -0.15 12 0.08 13 0.28 14 0.28 19 0.15 2 -0.36 20 0.15 21 0.36 22 0.36 3 -0.36 4 -0.99 5 -0.14 6 0.14 7 0.08 8 0.27 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 5 7 9 10 11 12 rings 14 0 0 0 0 0 0 0 1 1