4794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 15 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 2 3 7 10 22 11 23 11 9 20 21 8 12 13 9 14 15 11 16 17 18 19 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 6 8 11 16 3 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 -2.5521 -2.5619 -2.6416 2.763 3.6155 1.6792 -1.0082 0.2508 1.556 -3.8498 2.7491 -1.007 -1.0238 0.2331 0.2103 1.6069 -3.8822 -3.7025 -4.8208 1.6624 2.5768 -3.3474 3.5361 -0.2041 0.2982 -1.6801 -1.6132 0.1856 1.8443 0.4933 -0.1813 0.4367 0.7272 -0.3066 1.5617 0.4099 -0.1529 -1.2455 0.3633 0.5328 1.8012 0.4566 1.94 2.2107 0.1167 -2.0911 -0.0659 -1.5964 0.111 0.3413 -0.7456 0.169 0.5582 0.0224 0.5424 0.6982 -0.0345 0.3176 1.651 -1.0752 0.286 1.6345 1.774 0.5526 0.2738 -0.8456 0.483 -2.1552 -0.0281 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000012BA00000007 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.9702 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18060702771191587849 10219947 1 11024102144837105594 12932764 1 17749379382407488633 14144814 61 18342457023660409475 14325111 11 18341895233448378273 14390081 3 14490190509599320044 14577589 140 17275107219525681181 15775835 57 18260272944742402923 18186145 218 18410290328347327880 20201158 50 18342458127462047847 20211469 26 12319735843392153161 20645477 70 18335419002550223978 23380061 50 13614228279095489991 23402539 116 14836119906772956089 23552423 10 18338796839651085529 3248919 1 18270667770763300241 93112 12 18411418440399665737 9939556 21 18341895220742908801 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 201.77 6.71 1.37 0.93 0.5 0.11 -0.29 0.4 -0.29 -0.24 0.18 0.46 -0.06 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 363.183 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 130.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 7 40 23 33 41 35 37 25 43 16 29 39 19 26 42 36 3 21 24 13 10 14 6 34 12 2 18 17 28 15 9 27 8 1 5 30 32 11 20 22 38 31 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 0.97 11 0.66 2 -0.77 20 0.36 21 0.36 22 0.5 23 0.5 3 -0.7 4 -0.65 5 -0.57 6 -0.99 9 0.33 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 5 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 4 5 11 anion 11 1 0 1 0 0 0 0 1 1