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ncbi.nlm.nih.gov 2012.11.26 10074138 170 17618771471393374497 10165383 225 17681568243794253468 10258939 38 16588574396783885596 10794284 68 17764350208324902260 10985338 8 16879902187206164045 1100329 8 18121775290822787278 11115154 58 17549493546278612293 11399510 152 18046088188291710403 11578080 2 17339235024024468026 12107183 9 18120381956751664995 12293681 160 18194705858739683788 13008946 335 17621040193484207873 13140716 1 17977655743022543790 13540713 5 17828217502162903630 13583140 156 18410004477700945367 13911987 19 18042423476806451430 13955234 65 18266461099805956787 14400156 188 18336558216819099259 14705955 166 16828343574444536291 14910700 183 18122609807337032672 15878777 1 15475306959246995565 16096371 109 18124306366938022945 17980427 26 17982999344085855597 19319366 153 18191032411301079254 21033648 29 14333408961354127207 21120745 212 18195532485050215700 23845131 108 17545877595867774171 2747138 104 18264758867113455346 283562 15 18410864231380386468 3178227 256 18190750914633097482 376196 1 17052461857104400845 4408954 87 16827588691225816803 4616759 239 17476609020796855306 6697151 62 18340186528729862735 7288768 16 17261869365910734645 79837 15 17042030841883590249 86090 222 17386015013555585907 9658208 31 17401222555798698909 9896288 288 17764019164762461146 9981440 41 16405346539013085416 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 661.28 10.17 9.2 2.01 22.83 10.08 0.28 -13.8 -4.3 -11.83 -8.35 0.42 1.33 -1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1412.528 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 366.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 16 36 21 7 24 13 4 20 23 27 32 28 19 6 31 17 22 30 26 37 8 25 3 34 11 33 10 5 15 29 12 9 18 35 2 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.57 10 -0.18 13 0.48 14 -0.33 15 -0.19 16 0.3 17 0.3 19 -0.2 2 -0.68 20 -0.2 21 0.16 22 0.57 23 -0.15 24 0.28 25 -0.15 26 0.26 27 0.57 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.06 34 0.28 4 -0.36 42 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.1 55 0.15 59 0.15 6 -0.66 60 0.15 63 0.4 7 0.05 8 0.18 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 7 cation 5 7 10 14 18 23 rings 6 18 23 25 28 29 30 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 16 17 rings 34 1 1 0 0 0 0 0 1 1