66232564 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 16 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 8 9 12 28 12 7 24 25 10 26 27 7 8 13 14 11 15 16 17 10 18 19 12 20 21 22 23 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 4 6 11 15 3 1 10 5 9 12 20 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 24 25 26 27 28 0.0836 2.5043 4.2203 -3.4486 2.7414 -2.5607 -3.7449 -1.267 1.3933 2.0342 -4.9952 3.0395 -2.8305 -2.3967 -3.9538 -1.4174 -0.9672 0.9719 2.1454 1.286 -4.8467 -5.8545 -5.2573 -2.7181 -4.2691 3.0958 2.0878 3.174 0.8798 1.4652 0.4033 -0.9612 -1.9116 0.5873 -0.2812 -0.2087 -0.3612 -0.6296 0.5778 0.4402 1.0695 1.3923 -1.0394 -0.9945 -0.6746 -1.2739 0.0084 -0.7026 1.3439 -0.0353 1.0861 -1.6566 -1.4804 -2.1238 -2.6593 2.1478 1.1654 -1.189 -0.1528 -1.2812 -0.0729 0.4425 -0.0202 0.6226 1.2673 -0.0956 -0.2075 -0.4788 1.3916 -0.2872 0.7439 1.3701 -0.3191 1.7038 1.9741 -0.893 -0.9769 -0.5017 0.7268 -1.1378 -1.5922 -1.0051 0.1574 -1.4076 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F2A0F400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 7.7582 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.654 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10751810 167 18059859463327388529 10799339 124 12391525169620405947 12251169 10 8790884073107978289 12616999 72 18413109467618639578 12932764 1 17917707998539066201 15242433 33 18202565064432250343 18186145 218 17240485784252141643 18342897 55 17749104500332340411 18915474 69 18273495688731519719 19107657 162 15554444124114866983 20281407 28 17632573851415667379 20432913 95 12895357694135663429 20523700 14 18202563990563936391 20606313 2 17894635872253933636 20645477 70 18335703784746730771 20724930 37 10737285749154886329 20767249 442 14996281435509430409 21119208 17 18408608062719362460 22485316 2 17917989473294243473 23402539 116 18114176454125097040 23402655 69 18409450258630214973 23557571 272 17274827904807231728 23598291 2 18051991224674447906 42 15 11527951153542482953 548570 60 15936408957297952869 94968 8 17060338530565967954 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 229.1 9.05 1.28 1.15 5.87 0.33 -0.04 0.42 -2.7 -0.44 -0.05 -0.43 -0.18 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 411.417 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 148.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 66 7 73 42 49 37 36 68 59 2 8 57 27 29 41 3 70 38 12 44 5 21 75 46 18 4 74 62 61 34 79 52 63 26 60 13 14 65 40 20 28 25 58 16 54 69 15 19 43 33 9 23 56 76 48 53 78 32 17 77 35 64 39 47 22 55 6 51 67 24 11 30 10 72 45 71 50 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.46 10 0.33 12 0.66 2 -0.65 24 0.36 25 0.36 26 0.36 27 0.36 28 0.5 3 -0.57 4 -0.99 5 -0.99 7 0.27 8 0.23 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 3 2 3 12 anion 4 1 6 8 9 hydrophobe 12 2 0 2 0 0 0 0 1 1