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-1.4111 -2.0492 0.4319 1.05 0.7468 -1.108 0.4013 -0.4002 -1.3585 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01240BC600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.7643 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 13254795737309904325 10076449 9 17894629245092840813 10299344 5 18342740710925345274 10391435 84 18114181994780713146 10429389 143 13984955047846218990 106641 1 14261348063699390645 10670039 82 15574705873310891181 11135609 99 18130786819241130111 11135926 11 17821734910159156667 11315181 36 18342462543358049329 11408170 132 17749109984926872636 12089408 11 18130793335302181594 12166972 35 18412544335933076193 12236239 1 18343024406363205361 12539765 74 11314310521159522168 12592606 108 18410289242348693919 12643181 29 17749110015039038123 12838862 33 17749101219420236754 13073987 5 14476697264533435723 13726171 33 11531577304949132631 13782708 43 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72 53 96 56 78 21 94 52 108 23 113 95 24 17 59 26 49 101 87 34 85 70 58 35 73 2 92 45 47 14 97 12 5 69 112 111 82 74 105 110 8 41 98 42 50 54 109 11 68 9 28 84 61 63 13 83 76 29 40 6 39 32 77 19 27 7 51 38 88 71 43 64 48 57 66 18 30 65 62 99 44 31 3 60 4 89 22 10 16 91 25 15 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 -0.15 26 -0.14 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