53383156 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 13 14 15 15 16 16 17 17 18 18 19 19 19 20 21 21 22 22 23 23 24 26 26 27 27 28 28 29 29 30 30 31 32 32 33 33 34 35 35 35 11 12 20 31 25 35 8 9 12 11 19 40 13 14 10 11 36 13 15 16 17 14 18 20 21 37 22 38 23 39 24 41 26 42 43 27 24 44 25 45 25 46 47 28 29 30 48 32 49 33 50 31 51 52 34 53 34 54 55 56 57 58 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 8 5 10 11 36 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 -0.75 1.1689 3.1964 -1.8517 1.2256 -2.1172 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0.9123 1.6242 2.0684 0.0988 2.175 2.0568 2.4113 0.4416 1.5978 -1.3221 -1.8307 -1.7587 -2.7048 0.2422 -1.2964 -0.2443 -0.009 1.4459 -2.1661 -3.2023 -0.2434 -1.4093 1.5437 2.7126 -0.8056 2.6043 2.3277 3.3115 -0.1921 1.8645 -1.5301 -0.25 -1.6723 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8FF400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.7522 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.874 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18270972366245427212 11297750 10 18264774255379344086 11445158 3 17702948019715403551 12422481 6 18261948673498819649 12633046 712 17911531895596922036 12788726 201 17822307776658917493 12988421 55 17700103755792635376 13383668 251 18201987855557301770 13540713 4 18265605494717367492 13757389 114 17548709929284043828 140371 6 18261396706108823941 14790565 3 17841150275123154944 15420108 30 17616818077265142036 15629462 23 16689076034092911119 15775530 1 18337942382009939006 15840311 113 18201170875747168971 17913733 40 18130778001741459952 17980427 23 18049440641392747727 1813 80 17967822669107695583 18365409 1 17339557511539380767 18393751 57 18053370291570822504 1979834 28 18337963414158708803 20600515 1 17459185355729531883 20739085 24 18191873546133157613 21639891 77 17905330620057658058 22182313 1 18260823774577735727 22223350 30 17754444665168106888 229495 10 18059281111062224015 244849 19 18267858381141765844 25223398 141 17680723518690663917 3380486 145 18264192781447934983 3493558 16 18059027128519491433 5171179 24 18268710511264760975 552612 73 18339649945185240204 563151 74 17917427657033126602 613672 6 17968384532692607435 621550 34 18412539942360418982 6523845 18 18200879573811853632 7399639 24 18339913913864468846 9658208 31 17755300063576656829 9777508 108 18045498608739595741 9981440 41 17695297700062556584 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 681.86 12.1 6.09 2.41 9.06 2.46 -0.13 -1.53 -9.51 -3.23 3.6 0.13 2.01 6.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1511.447 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 361.1 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 26 63 58 66 87 36 47 68 88 65 11 41 85 30 64 90 50 52 34 80 75 56 43 22 28 54 37 78 48 45 39 35 70 40 89 8 69 31 42 33 82 86 21 84 83 55 59 44 38 6 20 3 23 81 9 73 53 51 12 32 24 57 25 2 29 62 72 67 46 76 14 16 60 27 19 79 74 10 49 71 61 77 13 7 5 17 4 15 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.57 10 -0.14 11 0.57 12 0.63 13 0.18 14 0.53 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.44 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 -0.15 35 0.28 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.37 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.73 7 -0.63 8 0.5 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 3 20 27 30 31 rings 6 10 16 17 22 23 25 rings 6 26 28 29 32 33 34 rings 6 5 7 9 12 13 14 rings 6 9 13 15 18 21 24 rings 35 1 0 1 0 0 0 0 1 2