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ncbi.nlm.nih.gov 2009.12.11 01407C9000000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 129.8157 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.852 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18196917900257128026 10411042 1 18338796853174771507 10595046 47 18334296449277070578 11049842 53 17835506129909127562 11056379 131 18339932519493853822 11059845 2 17688001152259301632 11101153 10 18336831991531189228 11578080 2 17099422930918571349 12107183 9 17613147478540368082 12236239 1 17749106695060940162 12516196 113 18339641256086832511 12553582 1 18337946904737459379 12788726 201 18334288760462983835 13617811 41 18409162242344725991 13631057 29 18411979161338952618 13673619 4 17917430968500254618 13782708 43 17632573868633089990 13911987 19 18190164721197872861 14068700 675 18334573594087866796 14114206 34 18263620987845958911 14251757 5 18409168817934193026 14394314 77 18409732850994566771 14508225 48 18339913918333652709 14556957 393 18261397766718093293 14565420 104 17263583010538591201 14790565 3 17620199732687784617 14856354 85 18338524143968167838 15463212 79 18116717304974124368 15968369 26 17397817368355963645 16087824 20 18410572844067341501 16992727 255 18042674023919492373 19427546 20 18335701598661105189 20101258 96 18338245958556058617 20511986 3 17749094604838648230 21033650 10 18120120341582339950 21120745 212 18411146839542907761 21133410 32 15577259132115416202 21304303 172 18273218608408426497 2132832 1 18187652435316735532 21796203 349 17902265461023010971 22907989 373 18190445091893078605 23557571 272 18272377451584123908 23559900 14 18052249893770676491 249057 25 17967818228797047540 255183 313 18126023589310325513 283562 15 18338515240674464683 335352 9 18410569618404575151 34797466 226 17988091088403390398 3633792 109 17313651677432242511 4280585 95 18339076115668123479 497634 4 18186801349113392622 5219985 9 18411418453690704035 5969126 39 18342730828084005541 6608658 132 18041863752400428108 6673363 416 18267600168684591404 6677587 24 15294313713379448413 6700243 42 17913525490777534806 6823239 73 18271796965326739104 7808743 9 18265333898334534968 9849439 229 17763466110403081712 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 563.9 14.16 5.07 1.11 19.99 5.75 -0.03 -7.35 -2.67 -8.92 0.1 1 -0.05 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1230.359 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 308.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 12 6 8 15 5 13 7 1 9 4 14 11 3 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.34 10 0.37 11 0.37 12 0.37 13 0.37 14 0.41 15 0.1 17 0.31 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 0.48 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 1.16 29 0.28 3 -0.34 30 0.28 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.84 7 -0.84 8 -0.62 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 4 acceptor 1 5 acceptor 1 7 cation 3 6 8 14 cation 3 8 9 21 cation 6 15 18 19 25 26 27 rings 6 16 17 20 22 23 24 rings 6 6 7 10 11 12 13 rings 6 8 9 14 16 17 21 rings 30 0 0 0 0 0 0 0 1 1