PC-Compounds ::= { { id { id cid 8272 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, element { br, br, br, br, s, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 6, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 27 }, aid2 { 24, 25, 26, 27, 6, 7, 8, 13, 11, 28, 38, 29, 39, 12, 14, 15, 13, 16, 17, 18, 20, 19, 21, 22, 30, 23, 31, 26, 32, 27, 33, 24, 34, 25, 35, 23, 36, 37, 28, 29, 28, 29 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, double } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -25856, 10, -4 }, { 51004, 10, -4 }, { -48932, 10, -4 }, { 25847, 10, -4 }, { -2237, 10, -4 }, { 31, 10, -4 }, { -15831, 10, -4 }, { 9325, 10, -4 }, { -46942, 10, -4 }, { 48146, 10, -4 }, { 168, 10, -4 }, { 193, 10, -4 }, { -1239, 10, -4 }, { -12545, 10, -4 }, { 1312, 10, -3 }, { 1586, 10, -4 }, { -1378, 10, -4 }, { -23181, 10, -4 }, { 1372, 10, -3 }, { -13477, 10, -4 }, { 243, 10, -2 }, { 1436, 10, -4 }, { -44, 10, -4 }, { -25018, 10, -4 }, { 36056, 10, -4 }, { -34723, 10, -4 }, { 25474, 10, -4 }, { -35642, 10, -4 }, { 36642, 10, -4 }, { 2698, 10, -4 }, { -2431, 10, -4 }, { -22882, 10, -4 }, { 5103, 10, -4 }, { -5248, 10, -4 }, { 24036, 10, -4 }, { 248, 10, -3 }, { -106, 10, -4 }, { -45784, 10, -4 }, { 54783, 10, -4 } }, y { { -39671, 10, -4 }, { -4752, 10, -4 }, { -2795, 10, -4 }, { -34083, 10, -4 }, { 2542, 10, -3 }, { 9233, 10, -4 }, { 27983, 10, -4 }, { 31296, 10, -4 }, { -27693, 10, -4 }, { -2542, 10, -3 }, { 4193, 10, -4 }, { 16785, 10, -4 }, { 28742, 10, -4 }, { -4413, 10, -4 }, { -3799, 10, -4 }, { 17481, 10, -4 }, { 41253, 10, -4 }, { -574, 10, -4 }, { -13603, 10, -4 }, { -16083, 10, -4 }, { -1267, 10, -4 }, { 29997, 10, -4 }, { 41792, 10, -4 }, { -23897, 10, -4 }, { -852, 10, -3 }, { -8385, 10, -4 }, { -20857, 10, -4 }, { -20048, 10, -4 }, { -18316, 10, -4 }, { 8512, 10, -4 }, { 50298, 10, -4 }, { 8508, 10, -4 }, { -15559, 10, -4 }, { -19049, 10, -4 }, { 641, 10, -3 }, { 30587, 10, -4 }, { 51396, 10, -4 }, { -35342, 10, -4 }, { -22311, 10, -4 } }, z { { -19602, 10, -4 }, { -17634, 10, -4 }, { 17911, 10, -4 }, { 24867, 10, -4 }, { -17961, 10, -4 }, { -16522, 10, -4 }, { -22216, 10, -4 }, { -2438, 10, -3 }, { -369, 10, -4 }, { 5228, 10, -4 }, { -2732, 10, -4 }, { 5974, 10, -4 }, { -1032, 10, -4 }, { -2092, 10, -4 }, { -582, 10, -4 }, { 19805, 10, -4 }, { 4787, 10, -4 }, { 6086, 10, -4 }, { 9333, 10, -4 }, { -9692, 10, -4 }, { -8543, 10, -4 }, { 26098, 10, -4 }, { 18633, 10, -4 }, { -9111, 10, -4 }, { -6592, 10, -4 }, { 6666, 10, -4 }, { 11283, 10, -4 }, { -933, 10, -4 }, { 3322, 10, -4 }, { 25812, 10, -4 }, { -1084, 10, -4 }, { 12004, 10, -4 }, { 1567, 10, -3 }, { -16156, 10, -4 }, { -16227, 10, -4 }, { 369, 10, -2 }, { 23712, 10, -4 }, { -6266, 10, -4 }, { -1169, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000205000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 724719, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 60974, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10162869 55 17987813917691104929", "10165383 225 16470415083241151276", "10764073 3 15263724298650022762", "11069576 57 17122230241915699975", "11578080 2 18337652192239149197", "12160290 23 17978493248655185206", "12173636 292 17624415281927578288", "12422481 6 17615707137098377753", "12553582 1 18411979169618215855", "12714826 92 18337096861530817382", "12788726 201 18267596718881093770", "13004483 165 18339083691932151712", "133893 2 17975399528088213411", "13583140 156 16376380515543944896", "14787075 74 18124033687922458500", "14863182 85 17114366599320168727", "14955137 171 18126312893527210435", "17980427 23 16702017600149027257", "17980427 26 17197132272629512309", "1813 80 18261105326584009578", "20567600 347 16973911693837469719", "20600515 1 17345499036162554561", "21033648 29 16487257647311575915", "21120745 212 18269859565640729868", "22907989 373 18194961842636378508", "23366157 5 17981319307350490515", "23419403 2 18199163192288186249", "23559900 14 17630605841735467783", "23598288 3 18264198115544453054", "25222932 49 16046732034612055567", "3380486 145 18195495208744217187", "345986 75 18261950726640984819", "352729 6 17762044454857945703", "4409770 3 18122333593468373175", "469060 322 17822873995547168232", "59444896 2 17760417366538312213", "6086070 43 18341603829472915991", "7097593 13 18200591539850136147", "9981440 41 16764173907132078746" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59508, 10, -2 }, { 75, 10, -1 }, { 574, 10, -2 }, { 254, 10, -2 }, { 105, 10, -2 }, { 321, 10, -2 }, { 2, 10, -1 }, { -889, 10, -2 }, { 22, 10, -2 }, { -113, 10, -2 }, { 58, 10, -2 }, { 54, 10, -2 }, { 64, 10, -2 }, { -22, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1251556, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 348, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3, 4, 5, 8, 7, 9, 10, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "39", "1 -0.11", "10 -0.53", "11 0.71", "12 -0.14", "13 -0.01", "14 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.11", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.11", "25 0.11", "26 0.11", "27 0.11", "28 0.08", "29 0.08", "3 -0.11", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.45", "4 -0.11", "5 1.49", "6 -0.46", "7 -0.65", "8 -0.65", "9 -0.53" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 1 hydrophobe", "1 10 donor", "1 2 hydrophobe", "1 3 hydrophobe", "1 4 hydrophobe", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 5 6 11 12 13 rings", "6 12 13 16 17 22 23 rings", "6 14 18 20 24 26 28 rings", "6 15 19 21 25 27 29 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }