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-2.7111 1.1674 1.2327 -0.4235 -1.7108 2.1524 -1.6245 2.3396 -1.417 2.5331 2.5044 2.8169 2.4916 0.6585 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FE2C7900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 143.6838 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11456790 92 18189621553225662913 11578080 2 18197783404000213192 11719270 70 18263926545400552223 12522641 24 18412826867756571553 12608794 3 18263904614722747055 12925494 130 18268146637724676592 13140716 1 18263919007553060508 13383668 362 18187641440084406762 13692114 37 18411699903088197215 14190465 44 18269547407322516217 14565420 104 18340202015580936105 14705955 166 17335049552514741488 14725015 67 17823414895064067443 14790565 3 18411139134951249455 14849402 71 18410297977742624105 14910700 183 18334854957828691435 14955137 171 18120088386213735486 15324884 4 17387946747377559404 15927050 60 18265897036933766166 16112460 7 18339644447563901779 20642791 13 17906733953186328709 21583282 1 17822872955658129454 22311459 1 18265614291216987063 24180151 40 17832679624547538554 3178227 256 18263084323392809371 9896288 288 17042301867817163722 9962374 69 18335691720626525843 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 824.14 17.44 7.31 1.81 45.47 0.1 -0.32 14.33 -5.19 -9.43 -2.37 -1.47 0.32 -1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1774.766 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 455.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 28 11 7 9 17 25 2 12 26 8 16 4 24 20 6 30 13 27 29 18 19 3 22 5 23 14 21 15 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.43 10 -0.18 11 -0.09 13 -0.24 14 -0.2 15 0.06 17 0.6 18 0.66 2 -0.57 20 -0.11 21 0.57 22 -0.18 26 0.08 27 -0.15 28 0.09 29 0.28 3 -0.57 30 -0.15 31 -0.15 32 0.42 33 -0.15 34 -0.15 35 0.08 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 0.28 42 -0.15 5 -0.57 53 0.15 54 0.15 6 -0.36 64 0.15 68 0.15 69 0.15 7 0.33 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 0.06 81 0.15 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 16 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 4 15 23 24 25 hydrophobe 5 7 10 11 13 14 rings 6 28 30 31 33 34 35 rings 6 36 37 38 39 40 42 rings 6 7 14 20 22 26 27 rings 42 1 0 1 0 0 0 0 1 1