4551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 7 8 9 10 10 11 11 13 13 14 15 14 9 10 6 12 12 7 8 12 8 9 11 10 13 16 17 14 18 15 19 15 20 1 1 1 1 1 2 1 1 1 2 2 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 -3.9981 0.2099 3.0673 1.2835 1.0475 3.1901 -0.3178 1.9762 -0.6898 1.5506 -1.3113 1.7149 -2.0397 -2.6597 -3.0236 2.2095 1.7114 -1.0528 -2.3306 -4.0692 1.9524 -2.383 1.1939 2.6143 0.2963 -0.2232 -0.0007 -0.6545 -1.3519 -2.0802 0.9824 1.4725 -1.7105 0.6176 -0.7254 -2.6983 -2.3828 2.0352 -2.7556 -1.0211 0.0979 -0.1472 -0.0388 -0.1087 0.011 0.0441 0.0128 0.065 -0.054 0.2024 0.056 -0.0472 -0.0883 0.0341 -0.039 -0.4168 1.2438 0.1121 -0.1541 -0.0621 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000011C700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.7164 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.585 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410854386629288217 10967382 1 18266740177774197377 10980938 120 18337111142492125529 11471102 20 18266173933839290557 12491281 212 18335426802278853273 13140716 1 18410006624314167992 13380535 21 18337118886418367447 13380535 76 18410571747948483947 13897977 150 18409726236417857045 14144814 61 18410009948618809353 14325111 11 18410856576972762985 14648413 74 18408888412609716619 14897335 6 18340200796220673509 15196674 1 18410856551060417482 15442244 35 18195244421266729011 15775835 57 18335426754971013333 16945 1 18338234967798070707 18186145 218 18202012031210253377 20510252 161 18127134301732494889 21501502 16 18410006620351736995 22094290 62 18338797793381868441 2334 1 18266460004093547077 23402539 116 18272360958862234598 23402655 69 18198329677376495413 23463225 33 18335698304489416482 23552423 10 18337106864641512055 23559900 14 18272094890534679420 25 1 18335983056452080621 2748010 2 18338518641686974918 335352 9 18266741272790287798 5104073 3 18409728460741340906 528886 8 18411412886753686114 53812653 166 18341046337362410624 63268167 104 18339083687674107603 7364860 26 18270400469036566278 7832392 63 18340485573710743181 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 287.07 5.51 2.61 0.6 2.79 0.06 -0.01 2.32 -0.15 -0.25 0.06 0.1 0 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 628.007 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 160.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.11 10 0.34 11 -0.15 12 0.78 13 -0.15 14 0.11 15 -0.15 18 0.15 19 0.15 2 -0.36 20 0.15 3 -0.09 4 -0.57 5 -0.24 6 -0.51 7 0.12 8 0.45 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 2 acceptor 1 4 acceptor 5 3 5 6 8 12 rings 6 2 5 7 8 9 10 rings 6 7 9 11 13 14 15 rings 15 0 0 0 0 0 0 0 1 1