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87.691 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18122373223907476417 10411042 1 17905610260872317142 10675989 125 17694791727124139112 10985338 8 15692649174856699961 11135609 149 17042868656859807999 11136131 41 17903075526045683601 11763715 3 17831039166299939964 12788726 201 18340474643003163691 13140716 1 18123474044719341141 13248334 5 17473266470497267809 13540713 5 17768231424737859845 13911987 19 18262780922882314365 13955234 65 17617956729061813921 140371 6 18340773757332035813 14790565 3 18122343480556986992 15042514 8 18192432093761515718 15064981 194 18262530311340587188 15230672 131 18265056826532966718 15250474 111 18115008793856567866 15361156 5 18129377263073346748 15400415 2 18266178332144901056 15439362 3 17688026414593102829 15684973 49 18056171640882372278 15927050 60 18198061370168101399 16090146 7 18334013878440400997 16114785 44 18342466915387012217 16664035 1 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PubChem ncbi.nlm.nih.gov 2019.06.18 1412.929 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 369.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 77 96 90 34 80 31 59 88 42 8 39 36 81 58 78 55 13 63 33 11 94 44 83 3 50 22 47 91 74 60 70 10 57 67 92 35 75 15 97 66 62 46 69 71 14 7 72 101 102 16 100 86 85 4 25 19 28 18 95 1 9 64 76 48 89 82 99 20 52 61 98 17 73 93 41 12 37 23 27 30 45 26 79 29 32 49 53 5 38 24 68 43 40 54 21 84 56 87 65 6 51 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.68 11 0.3 12 -0.18 13 0.27 14 0.27 15 -0.33 16 0.48 17 0.27 2 -0.57 22 -0.15 25 0.28 26 0.57 27 -0.15 28 -0.15 29 0.33 3 -0.36 30 -0.15 31 0.08 32 0.27 33 0.27 34 0.28 4 -0.81 5 -0.66 53 0.27 6 0.03 60 0.15 61 0.15 64 0.15 65 0.4 7 -0.81 8 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 cation 5 18 20 21 23 24 rings 5 6 12 15 19 22 rings 6 19 22 27 28 30 31 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 15 16 rings 34 1 0 1 0 0 0 0 1 1