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2019.06.18 81.3366 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 10165383 225 17983604023772499105 10258939 38 18041571359389965331 10290309 65 18339374057907902896 11045515 52 17261306999634632475 11093857 51 18340757149278479482 11297750 10 17827678840012658795 11477941 20 17188978921948447750 11578080 2 18336840731678268993 12788726 201 17829598818967747082 13540713 4 18115042813922578857 13690498 29 17689449599810052260 13757389 114 17834695055046107190 13911987 19 18410009979196244629 14068700 675 17054686848106186251 14114211 68 18413106143905185873 14202776 33 17682129008136880452 14739800 52 13552344431947852565 15230672 131 18338250362242553508 15297060 5 18340775917685261408 15361156 5 16614506047581112991 15439362 3 18266735775454454673 15575132 122 18043814401227464056 15775530 1 18335428920104230987 15878777 1 10783946372558398506 16988056 13 17760073030567892180 19309040 13 18341901741036878341 21033648 144 18113328704875155517 22182313 1 18261405420766246689 23559900 14 18193555563180586131 24771750 20 18410018710436697406 3103668 31 17834388304118814399 345986 75 11433214070729521727 4015057 19 17833279623031286363 4017518 198 18271231761038252242 4409770 3 18122618624398488481 44802255 64 18191883425191331140 46194498 28 18046889508329068549 5080951 261 17557984228360117252 6898599 12 18046911756196910292 70251023 43 17910659983356234121 9981440 41 18339346552821529097 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 681.86 11.34 9.03 2.07 3 16.7 -0.2 -21.12 -6.78 -11.29 -5.77 0.72 -0.94 1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1456.258 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 374.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 43 30 46 32 22 26 18 49 40 29 23 33 5 21 27 7 39 42 47 13 2 3 28 45 37 41 11 4 12 35 38 20 15 34 44 9 8 19 14 36 48 17 24 6 25 31 10 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 10 -0.18 13 0.48 14 -0.33 15 0.3 16 0.3 18 0.57 19 0.06 2 -0.68 20 -0.15 21 0.28 24 -0.15 25 0.57 29 -0.15 3 -0.57 30 0.06 31 -0.15 32 0.08 35 0.28 4 -0.36 48 0.27 5 -0.66 55 0.15 6 -0.66 62 0.15 65 0.15 66 0.4 7 0.03 8 0.18 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 5 7 10 14 17 20 rings 6 17 20 24 29 31 32 rings 6 19 22 23 26 27 28 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 35 1 1 0 0 0 0 0 1 1