4021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 4 5 7 7 8 8 8 9 9 10 10 11 11 12 12 13 6 3 6 7 5 5 6 14 15 8 9 10 16 17 18 11 19 12 20 13 21 13 22 23 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 0.7891 0.5753 1.4227 2.7046 2.6316 1.248 -0.8057 3.8531 -1.5974 -1.4238 -2.9876 -2.814 -3.5959 3.199 3.193 4.4428 3.5817 4.4516 -1.1709 -0.8364 -3.5967 -3.2881 -4.6782 -2.3365 -0.0063 1.0648 -0.8635 0.607 -1.2221 0.1055 1.4448 -0.9648 1.2899 -0.8523 1.4023 0.3312 -1.0741 -1.3686 1.0838 2.4899 1.3707 -1.8881 2.1364 -1.6821 2.3234 0.4196 -0.3835 0.0006 0.1805 -0.1342 0.1081 -0.1981 0.0146 0.2509 0.4473 -0.4032 0.4617 -0.3887 0.0439 -1.0842 0.701 1.0974 0.4201 -0.6607 0.8264 -0.7506 0.8086 -0.7149 0.0573 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000FB500000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.0465 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18336825295096555597 107287 299 18130792256453182278 11132069 177 18261109698924299709 11471102 20 18341609287431967277 11543360 7 14836120022125117080 12932764 1 17604149199241220465 13214271 11 18335418019276441749 13380535 76 18408319990704689611 14144814 61 18408604729961916929 14325111 11 18410292514559534480 14648413 74 18194683661572457825 15219456 202 18409731733611927497 15775835 57 18130507521543436030 16945 1 18195530289952733387 17844478 74 18261123958579479121 17990270 104 18196372507175132486 18175812 5 18335140881900260534 18186145 218 18059867176909375360 19973954 147 18266743484862150533 200 152 18060127744196168909 20201158 50 18338798914326193075 20279233 1 18334858303375319961 20528008 55 18408318882940548933 20645477 70 18201153239862456095 20871998 184 18338524165526997151 21501502 16 18338232661553347267 23402539 116 18115015433284870823 23402655 69 18270952458855862789 23463225 33 18333729104917854224 23559900 14 18265890268561316138 2748010 2 18409735036373284510 5104073 3 18408887308792683241 53812653 166 18343016731188036800 6333449 129 18408038520397219717 69090 78 18411132520559156143 7364860 26 18268991986283591622 8809292 202 18260838063633365859 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 251.7 6.14 1.81 0.68 0.67 0.41 -0.01 -1.95 -0.45 0.44 0.17 -0.08 0.01 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 538.445 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 140.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 1 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 18 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.51 4 0.12 5 0.33 6 0.57 7 0.12 8 0.06 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 acceptor 1 3 acceptor 5 2 3 4 5 6 rings 6 7 9 10 11 12 13 rings 13 0 0 0 0 0 0 0 1 3