PC-Compounds ::= { { id { id cid 17186505 }, 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 }, element { o, o, o, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 7, 8, 9, 7, 9, 12, 8, 9, 13, 7, 8, 10, 11, 22, 14, 16, 23, 24, 25, 26, 27, 28, 15, 29, 17, 18, 30, 31, 32, 19, 33, 20, 34, 21, 35, 21, 36, 37 }, order { double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 10, lbottom 16, right 14, rtop 29, rbottom 15, parity opposite, type planar } }, 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 }, conformers { { x { { -884, 10, -4 }, { 3091, 10, -3 }, { 44359, 10, -4 }, { 2166, 10, -3 }, { 37795, 10, -4 }, { 14404, 10, -4 }, { 10761, 10, -4 }, { 28317, 10, -4 }, { 35253, 10, -4 }, { 4603, 10, -4 }, { -965, 10, -3 }, { 1867, 10, -3 }, { 51803, 10, -4 }, { -15167, 10, -4 }, { -29215, 10, -4 }, { -17386, 10, -4 }, { -38531, 10, -4 }, { -3326, 10, -3 }, { -51889, 10, -4 }, { -46619, 10, -4 }, { -55934, 10, -4 }, { 6972, 10, -4 }, { 21815, 10, -4 }, { 8036, 10, -4 }, { 24384, 10, -4 }, { 55693, 10, -4 }, { 5316, 10, -3 }, { 575, 10, -2 }, { -10209, 10, -4 }, { -27923, 10, -4 }, { -12993, 10, -4 }, { -17016, 10, -4 }, { -35532, 10, -4 }, { -26152, 10, -4 }, { -59143, 10, -4 }, { -49772, 10, -4 }, { -66336, 10, -4 } }, y { { 9804, 10, -4 }, { -2485, 10, -3 }, { 19719, 10, -4 }, { 14978, 10, -4 }, { -2552, 10, -4 }, { -8101, 10, -4 }, { 6221, 10, -4 }, { -12857, 10, -4 }, { 11371, 10, -4 }, { -17228, 10, -4 }, { -14614, 10, -4 }, { 29271, 10, -4 }, { -6351, 10, -4 }, { -4248, 10, -4 }, { -85, 10, -4 }, { -23803, 10, -4 }, { -5471, 10, -4 }, { 9259, 10, -4 }, { -1512, 10, -4 }, { 13217, 10, -4 }, { 7831, 10, -4 }, { -27845, 10, -4 }, { 33101, 10, -4 }, { 31352, 10, -4 }, { 34469, 10, -4 }, { -1607, 10, -4 }, { -17165, 10, -4 }, { -2594, 10, -4 }, { -39, 10, -4 }, { -21073, 10, -4 }, { -23688, 10, -4 }, { -34073, 10, -4 }, { -12765, 10, -4 }, { 13544, 10, -4 }, { -5705, 10, -4 }, { 20486, 10, -4 }, { 10912, 10, -4 } }, z { { 3419, 10, -4 }, { -189, 10, -3 }, { -1384, 10, -4 }, { 602, 10, -4 }, { -1722, 10, -4 }, { 761, 10, -4 }, { 1719, 10, -4 }, { -1074, 10, -4 }, { -903, 10, -4 }, { 1596, 10, -4 }, { 3393, 10, -4 }, { 1037, 10, -4 }, { -3387, 10, -4 }, { -3255, 10, -4 }, { -2562, 10, -4 }, { 12519, 10, -4 }, { -11439, 10, -4 }, { 6972, 10, -4 }, { -10782, 10, -4 }, { 7628, 10, -4 }, { -1249, 10, -4 }, { 1144, 10, -4 }, { 10798, 10, -4 }, { -388, 10, -4 }, { -6719, 10, -4 }, { -12455, 10, -4 }, { -4131, 10, -4 }, { 5176, 10, -4 }, { -12065, 10, -4 }, { 13551, 10, -4 }, { 22554, 10, -4 }, { 8726, 10, -4 }, { -18925, 10, -4 }, { 13994, 10, -4 }, { -17693, 10, -4 }, { 15057, 10, -4 }, { -736, 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 "01063EC900000001" }, { 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 { 892072, 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 { 30447, 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 { "10411042 1 17906453225861851534", "10595046 47 18273491295459802991", "10906281 52 18339658775817049834", "11471102 20 18411135848879073292", "12107183 9 17624141494920969033", "12236239 1 17917991663854242853", "12633257 1 18187352242967084650", "12644460 14 18041273275273320186", "13140716 1 18335136557189888538", "15099037 51 18410576175885640974", "15196674 1 18410856594004822194", "15848702 151 18200876154410978103", "17834072 33 18272929436327789607", "18186145 218 18334569127659521135", "18681886 176 17846770828288034146", "200 152 17847061086124601579", "20612939 158 18410573976625002205", "20645477 56 17894348882412633927", "20645477 70 18202568375957537630", "21033648 144 18335691797376482829", "21033648 29 17531232955616049813", "21267235 1 18342465811142540822", "21478907 32 17906733597047375622", "21641784 216 17896901871530531676", "221357 26 18338791226514283157", "22289505 5 18338228276275953740", "231179 274 17821718442753084197", "23402539 116 18201997698883118821", "23402655 69 18343580763251469215", "23559900 14 18411697729517695200", "25 1 18407758131593879155", "29717793 49 17632578227586597389", "335352 9 18410013230749472118", "3380486 145 17181103644086786403", "34797466 226 15913323641052041137", "34934 24 18411133663020593298", "3545911 37 18409168835525226343", "4072396 5 18337658768714482450", "474 4 18409727374578857209", "495365 180 17987786536108546960", "5104073 3 18261953059008192922", "543358 83 18413109450707529382", "602551 16 16009043833626805001", "633830 44 18337387150397624007", "8272917 22 18271810081624480878", "9709674 26 18339083795027632535", "9971528 1 18272083860367651018", "9981440 41 17479152607207480121" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4046, 10, -1 }, { 1125, 10, -2 }, { 248, 10, -2 }, { 89, 10, -2 }, { 442, 10, -2 }, { 29, 10, -2 }, { 0, 10, 0 }, { 276, 10, -2 }, { 2, 10, 0 }, { -193, 10, -2 }, { -47, 10, -2 }, { 9, 10, -1 }, { -18, 10, -2 }, { -11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 867488, 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 { 2213, 10, -1 } } } } }, 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 } } } } }, 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 { "28", "1 -0.57", "10 -0.15", "11 -0.14", "12 0.3", "13 0.3", "14 -0.18", "15 0.03", "16 0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.15", "29 0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.42", "5 -0.42", "6 0.03", "7 0.62", "8 0.62", "9 0.69" } }, { 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 { "6", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "6 15 17 18 19 20 21 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }