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Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.075 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17983300331168141873 10290309 65 17906455420331118440 10319688 140 17545320139014702063 10319688 45 18409726253392283628 10411042 1 18195526128462635923 1100329 8 18267593579992839881 11049842 53 17542817225674494678 11445158 3 14636310090599476510 11578080 2 17031870156658345943 11763715 3 18189917451055669340 12788726 201 18189070762598722332 12988421 55 17911241611394861297 13140716 1 18126288777923679347 13757389 114 18339089189580039244 13782708 43 17918273173660794646 13911987 19 18046048381907849005 14117953 113 18410008794095806229 14394314 77 18409448119662908755 14790565 3 17689432685711700482 14844126 61 18335425651243507579 14856354 85 18410580595850282614 14866123 147 18342182163619786571 14955137 171 18188786049369567075 15042514 8 18339923822412621219 15230672 131 17977386032848603782 15361156 5 18188225247232433858 15400415 2 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0.36 0.74 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1505.938 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 378.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 3 31 20 41 25 19 42 13 32 18 9 37 7 28 24 23 22 29 15 39 2 14 40 17 27 36 38 12 33 43 35 5 26 21 30 11 34 16 8 10 6 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 -0.1 17 0.3 18 0.3 19 0.63 2 -0.68 21 -0.2 22 -0.2 23 -0.15 24 0.28 25 0.57 26 -0.15 27 0.06 28 0.26 29 -0.15 3 -0.57 32 -0.15 33 0.08 34 0.28 35 0.28 36 0.28 4 -0.56 44 0.1 49 0.1 5 -0.36 50 0.1 51 0.1 52 0.1 55 0.15 6 -0.66 60 0.15 65 0.15 66 0.4 7 -0.66 8 0.05 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 5 8 11 15 20 23 rings 6 20 23 26 29 32 33 rings 6 4 27 30 31 34 35 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 17 18 rings 36 1 1 0 0 0 0 0 1 1