448816 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 29 30 31 32 33 34 35 36 37 38 16 8 8 8 8 8 7 7 7 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 1 1 1 1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 16 16 19 19 19 16 35 15 17 18 36 18 20 13 15 27 17 19 30 14 31 32 20 37 38 12 14 21 22 15 24 25 16 17 23 18 26 28 29 20 33 34 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 7 16 17 23 1 1 14 9 11 18 26 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 29 30 31 32 33 34 35 36 37 38 1.7489 -1.3065 2.1635 -4.415 -5.7474 5.5118 0.0106 3.6016 -6.1007 6.1866 -3.6892 -2.3584 1.2784 -4.8685 -1.186 1.5809 2.3692 -5.0797 4.7954 5.5045 -3.6092 -3.8706 1.2211 -2.3827 -2.1669 -4.7176 -0.0007 0.7736 2.5034 3.6817 -6.004 -6.8709 4.5277 5.4567 1.9796 -4.5444 6.7196 6.1868 1.1018 -2.1564 0.5194 2.2328 1.2505 0.7106 -0.3089 -0.9338 -0.8803 1.371 -0.9123 -0.1623 -0.878 -0.0969 -1.0055 -0.6543 -0.3464 1.1711 -0.5785 0.5564 -1.854 -1.1875 -1.961 0.7385 0.1423 0.1626 0.6513 -1.0724 -1.161 -1.658 -1.7496 -0.3729 -0.3027 -1.4496 0.896 3.0458 2.1664 1.2154 -2.3602 -0.5208 1.3578 0.5354 -1.0141 -0.9284 -0.0233 0.2612 0.6983 1.1679 0.275 0.3623 -0.4178 0.8169 -0.1099 -1.9016 0.5096 0.0096 0.9923 0.2898 0.8343 -0.7732 -0.2453 -0.261 1.3979 1.8706 0.3094 -2.5131 -2.2007 -0.4458 1.2219 1.1328 2.0171 1.0134 -3.6651 0.0018 0.8321 2.1708 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006D93000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.8902 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.883 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 117890 112 18411980252234129072 12236239 1 17822010908408713115 12507557 5 17821451240575320509 12596602 18 17749106681954155065 13403585 85 18334010592990638865 14123255 352 18272931613601901939 1420 363 11458424622123023594 14251764 18 17749113296868214117 14252887 29 16226043354238358858 14528608 73 14476958986897627338 14849402 71 16589165976894298308 15048467 5 18408602591690617712 15238133 3 17240492372542069927 15527383 91 16370445578956763766 15537594 2 11167935854137519733 18186145 218 17489601030478567647 18785283 64 14491055894465969830 19489759 90 18113899352010663019 19784866 140 9727638297375123734 200 152 13398630550121423131 20281389 69 18412261744301018930 20645477 56 17775005704601758879 20645477 70 15841283548974254887 21150785 3 13829844755976344392 21521239 73 13110966422742937636 21521721 280 14057012624424312748 21709351 56 16845001416017826701 220451 1 13470694737113329735 23402539 116 18060128847633661151 23559900 14 18058471866673587326 23622692 88 17822012042385905758 2838139 119 17489860531906681184 2916195 48 18343018891413953963 33382 64 11963379727200561632 3545911 37 16988847189617546339 4325135 7 16845569851504380239 59755656 215 14692583117162367452 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 366.17 15.62 1.62 1.5 3.48 0.78 0.15 2.32 -6.88 0.65 0.4 -0.94 0.38 -1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 704.513 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 62 66 36 45 49 60 18 59 31 17 4 23 54 5 55 8 16 53 63 65 12 48 20 52 10 47 24 39 35 44 14 7 21 46 40 58 29 61 68 9 25 15 43 41 6 64 32 67 19 30 13 51 57 33 38 50 28 34 27 22 42 37 2 56 3 11 26 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 27 1 -0.41 10 -0.8 12 0.06 13 0.36 14 0.33 15 0.57 16 0.23 17 0.57 18 0.66 19 0.36 2 -0.57 20 0.57 27 0.37 3 -0.57 30 0.37 31 0.36 32 0.36 35 0.18 36 0.5 37 0.37 38 0.37 4 -0.65 5 -0.57 6 -0.57 7 -0.73 8 -0.73 9 -0.99 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 18 anion 20 2 2 0 0 0 0 0 1 8