21702948 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 8 8 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 11 32 11 4 7 8 9 5 13 14 6 15 16 10 11 17 18 19 20 21 22 23 24 25 26 12 27 28 29 30 31 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 1 1 1 1 1 1 6 5 10 11 17 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 29 30 31 32 -2.0307 -1.8669 2.612 1.1402 0.0836 -1.3637 3.0008 2.7438 3.5852 -2.3594 -1.7776 -3.7672 0.9034 1.0592 0.3169 0.1215 -1.3722 2.4435 4.0647 2.8211 2.1739 2.4009 3.7895 3.5282 3.3494 4.6219 -2.0168 -2.3955 -4.1921 -4.4269 -3.7694 -2.2903 -1.7438 -1.4301 0.0631 -0.2107 0.692 0.4315 1.5291 -0.2267 -0.8565 1.47 -0.99 1.2721 -1.2614 -0.0942 1.7403 0.5748 0.5147 2.2218 1.693 1.8086 0.4806 -1.2388 -0.1488 -0.6805 -1.9115 -0.6879 2.4779 1.4163 0.3148 2.0658 1.3072 -2.6598 -1.0215 1.219 -0.052 -0.469 0.1895 -0.2774 -0.3027 1.4567 -0.8085 0.2679 0.0803 -0.2821 -0.2586 -1.558 -0.027 1.2782 -1.3733 0.3359 -0.0946 -1.3466 2.0674 1.699 1.7776 -1.8884 -0.6299 -0.4964 0.0054 1.3627 0.0345 0.0831 -1.3761 -0.7855 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014B292400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.8609 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.506 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 124424 183 17561083553932970534 12500047 106 18201995512987436206 12716758 59 18272929397356631187 12932741 1 17131830992933643280 12932764 1 17703514401695424718 13296908 3 18410579513053981430 14144814 61 18113898234422509872 14325111 11 18411703209737670292 15669948 3 18411416249771062149 15775835 57 17748830687476909360 18186145 218 18260261919561438693 20201158 50 18059579027337170110 20279233 1 17704348866691336266 20524608 308 18272649035098353039 20645476 183 17604162453552643323 20645477 56 18342173371109308609 20645477 70 17703512082661122350 20715346 28 17560795567601177304 20871998 184 18341904034189990559 21524375 3 18193555571797121389 23402539 116 18059000684485119853 3248919 1 18410846681542160444 366044 4 18341894031390337237 6333449 129 18272368668244180205 69090 78 18272082769514419389 74978 22 18333733511485812560 8030462 33 17894908559674620666 93112 12 18342181050832308036 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.22 6.52 1.66 1.05 0.68 0.12 -0.26 -1.11 0.49 -0.89 0.12 0.4 0.3 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 437.819 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 149.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 81 55 85 69 76 80 64 62 84 72 70 50 65 67 61 74 37 79 66 82 56 83 77 13 40 73 68 21 75 48 11 71 23 3 28 33 63 57 24 34 30 49 25 78 38 20 15 41 26 46 27 39 4 22 58 8 9 45 60 44 29 32 35 47 53 14 51 16 12 43 52 42 18 59 10 31 6 2 54 7 19 36 17 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 11 0.66 2 -0.57 32 0.5 6 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 3 1 2 11 anion 4 3 7 8 9 hydrophobe 5 3 4 5 6 10 hydrophobe 12 1 0 1 0 0 0 0 1 1