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-1.1833 -2.0537 0.211 0.7118 -0.5658 -1.1244 -0.1479 0.2926 1.5189 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015802E800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.892 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.894 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13038903335103876670 10299344 5 18342177764945105454 10391435 84 18115026424011080642 106641 1 13901903419033730699 10670039 82 15936401222705529117 11135609 99 18059855120762278031 11135926 11 17821734905843129379 12120059 9 17386000715640430442 12166972 35 18341613745566407457 12236239 1 18272375295262965793 12539745 222 17703510970380689296 12539765 74 11530481108534533160 12592606 108 18410853291824292511 12643181 29 17894350007752328611 13073987 5 14404921145393084175 13862211 1 18334581209776980330 13885169 127 18261392213710506965 14068700 675 18272934920896298393 14251764 18 18202285814132554542 1454969 45 18412266125305252182 14931854 50 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28498 318 18260266335009014253 3004659 81 18409443717911747769 3092352 35 10809344455315661089 335352 9 18334859436946285303 3383291 50 16487256599471113087 3633792 109 18260830414571041497 4112364 45 14548724154457002616 44389302 135 18059010559317274110 445580 37 14707201098747616127 4516262 110 17751095794191691660 5219985 9 18413389830257154792 5385378 56 10952058836145832012 5470011 282 16950574276993255278 59682541 35 12823292421039140679 5969126 39 18259983747662830141 6126387 218 18341610400155739713 96874 4 18343579659429485063 9689198 14 11097854073366355961 9953998 17 12967129428800039231 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.34 27.22 2.15 1.18 0.91 0.02 0.18 -17.14 -5.24 2.19 -0.22 -1.58 0.08 -2.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1176.322 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 103 29 94 74 27 42 63 55 95 105 64 89 110 36 134 66 44 23 75 99 82 6 100 15 67 133 126 32 77 16 69 73 46 101 124 20 25 86 72 31 112 17 50 51 93 40 127 49 111 34 106 97 96 60 76 107 7 125 117 118 81 113 120 115 98 109 83 22 41 68 123 28 10 116 92 58 57 9 26 80 84 128 91 48 79 90 21 11 37 5 131 88 8 104 122 45 3 119 53 43 85 39 14 114 129 38 47 12 62 132 78 121 61 87 59 65 54 19 2 108 24 33 130 56 30 13 35 18 70 71 102 52 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.84 10 0.37 11 0.37 12 0.14 13 -0.14 14 0.41 15 0.1 16 -0.15 17 -0.15 18 0.41 19 -0.15 2 -0.62 20 -0.15 21 0.47 22 -0.15 23 0.41 24 -0.15 25 -0.14 26 -0.15 27 0.16 28 0.14 3 -0.9 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.6 50 0.15 51 0.15 6 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 cation 1 3 donor 1 5 donor 3 1 2 14 cation 3 2 4 21 cation 3 5 6 23 cation 6 1 7 8 9 10 11 rings 6 13 16 17 19 20 22 rings 6 2 4 14 15 18 21 rings 6 6 23 24 25 26 27 rings 28 0 0 0 0 0 0 0 1 8