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2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.071 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18199494162715637825 10290309 65 18339940255009989878 105312 117 18408323302436016692 10721379 63 17841428137795161212 11093857 51 18196638606812436778 11578080 2 18262812765405647933 12597179 24 18261110725595680265 12788726 201 17972024001499649706 13383661 66 16984888002690818383 13540713 4 17970651601152083353 13690498 29 17977397349917668956 13692115 46 18263936608218796551 13757389 114 18122354737455507175 14114211 68 18340764828622632077 14202776 33 17898024657427672524 14294032 229 18336553797988321745 14856354 85 17170696624752761152 15163728 17 18334574616205966284 15230672 131 18337402574310999526 15297060 5 18412265025598932872 15439362 3 18122899828972250517 15575132 122 18187652469565716244 15775530 1 18190472562635902787 16988056 13 17327444836175679812 17980427 23 17240206551217308957 19309040 13 18197505026360399045 19958102 18 18270408312263657150 21033648 29 18341894121522315280 24771750 20 18338239232632076271 25025965 108 15981475569127297508 3103668 31 18122056778626774151 4409770 3 18194104433883005747 44802255 64 18263661683209376996 5080951 261 17773590714746036070 508706 21 18056771042745006614 59755656 520 18059031551992901409 6898599 12 18263085586351097692 9981440 41 18338782464717618017 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 721.62 12.07 8.03 2.16 10.95 17.65 -0.26 -20.92 5.98 -2.6 4.26 -0.18 -1 1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1572.768 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 396.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 16 26 9 76 20 62 18 32 17 59 64 4 30 75 46 57 61 56 54 42 24 41 5 38 68 51 47 27 7 73 60 58 8 31 83 84 15 13 50 48 69 40 34 81 45 6 63 35 74 44 53 66 67 37 12 39 10 25 36 49 43 19 82 22 77 78 28 21 33 3 23 70 14 65 79 2 55 72 80 29 11 52 71 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.19 10 -0.18 13 -0.33 14 0.45 15 0.3 16 0.3 18 0.05 19 -0.15 2 -0.68 20 0.58 21 0.41 22 0.28 26 -0.15 27 0.26 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 0.08 32 0.19 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 4 -0.36 5 -0.81 6 -0.66 60 0.15 64 0.15 65 0.15 66 0.4 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 8 0.18 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 4 18 23 24 25 rings 5 7 10 13 17 19 rings 6 17 19 26 28 30 31 rings 6 29 32 33 34 35 36 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 37 1 1 0 0 0 0 0 1 1