PC-Compounds ::= { { id { id cid 54681625 }, 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 }, element { cl, o, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 12, 12, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 10, 13, 14, 9, 25, 11, 13, 8, 11, 16, 9, 11, 13, 10, 12, 10, 17, 18, 19, 15, 20, 21, 22, 23, 24 }, order { single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -32896, 10, -4 }, { 23574, 10, -4 }, { -4543, 10, -4 }, { 603, 10, -3 }, { 18869, 10, -4 }, { -15564, 10, -4 }, { 1741, 10, -4 }, { -25117, 10, -4 }, { -7626, 10, -4 }, { -21495, 10, -4 }, { -2227, 10, -4 }, { -38902, 10, -4 }, { 15616, 10, -4 }, { 37503, 10, -4 }, { 45037, 10, -4 }, { -18599, 10, -4 }, { -42313, 10, -4 }, { -46388, 10, -4 }, { -38809, 10, -4 }, { 41219, 10, -4 }, { 38914, 10, -4 }, { 41307, 10, -4 }, { 43569, 10, -4 }, { 55743, 10, -4 }, { -12677, 10, -4 } }, y { { 187, 10, -2 }, { -1087, 10, -4 }, { 23372, 10, -4 }, { -22471, 10, -4 }, { 12499, 10, -4 }, { -16393, 10, -4 }, { 675, 10, -4 }, { -6837, 10, -4 }, { 9907, 10, -4 }, { 6129, 10, -4 }, { -13726, 10, -4 }, { -12382, 10, -4 }, { 4883, 10, -4 }, { 2046, 10, -4 }, { -5314, 10, -4 }, { -26087, 10, -4 }, { -1773, 10, -3 }, { -4753, 10, -4 }, { -19435, 10, -4 }, { -1057, 10, -4 }, { 12848, 10, -4 }, { -2447, 10, -4 }, { -16125, 10, -4 }, { -3145, 10, -4 }, { 28256, 10, -4 } }, z { { 5762, 10, -4 }, { 3767, 10, -4 }, { 473, 10, -4 }, { -6185, 10, -4 }, { -14379, 10, -4 }, { -1207, 10, -4 }, { -3039, 10, -4 }, { 167, 10, -3 }, { -227, 10, -4 }, { 2214, 10, -4 }, { -365, 10, -3 }, { 3913, 10, -4 }, { -5442, 10, -4 }, { 2728, 10, -4 }, { 13602, 10, -4 }, { -1546, 10, -4 }, { -5021, 10, -4 }, { 6178, 10, -4 }, { 12297, 10, -4 }, { -7102, 10, -4 }, { 3904, 10, -4 }, { 2349, 10, -3 }, { 12664, 10, -4 }, { 13098, 10, -4 }, { 2607, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342601900000001" }, { 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 { 332396, 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 { 25372, 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 { "10062212 137 18335416876762542875", "10130415 120 18261957465201591091", "11132069 177 18340773650041839713", "11680986 33 18123759655670605519", "12119455 92 16702014258353026380", "12251169 10 18260832557421800297", "12382932 28 18340773632925235241", "13140716 1 18412549833723284769", "13380535 76 18339361855937424295", "13581323 91 18342174496727934370", "14178342 30 18341624663731404889", "14420673 8 17906728104095934650", "14897335 6 18269837519589287253", "15209294 21 17631749192114962011", "15219456 202 17988085486948670622", "15375462 478 18333728039634245422", "15536298 74 18129104428774373654", "16945 1 18270131230875096287", "17804303 29 18412826850781806986", "17862501 102 18409442617867629707", "1813 80 17241048691968429750", "193761 8 18051422768689030015", "19422 9 18040720298365666048", "20510252 161 18202570587343578977", "20645476 183 17679882671004293142", "20871998 184 18343018891229305143", "23402539 116 18271795857151550487", "23463225 33 18334861631674385022", "23557571 272 17988937668473421799", "23559900 14 18130518440257722716", "23598291 2 17822301179758287396", "2748010 2 18197235667306250911", "4072396 5 18411979170166413331", "43471831 8 18336544924042815962", "53812653 166 18202566146727183433", "53812654 25 18340769363579900548", "58807428 26 18265055738835044395", "7364860 26 17842563933206498726", "77492 1 18040722497578910228", "90316 7 18187920638781385548" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2821, 10, -1 }, { 672, 10, -2 }, { 207, 10, -2 }, { 94, 10, -2 }, { 413, 10, -2 }, { 7, 10, -2 }, { 1, 10, -2 }, { -32, 10, -2 }, { 287, 10, -2 }, { -142, 10, -2 }, { -16, 10, -2 }, { 72, 10, -2 }, { 7, 10, -2 }, { -49, 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 { 57488, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 165, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 14, 4, 7, 11, 6, 15, 17, 13, 3, 2, 8, 12, 5, 9, 10, 16 } } } } }, 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 { "16", "1 -0.14", "10 0.14", "11 0.62", "12 0.14", "13 0.71", "14 0.28", "16 0.37", "2 -0.43", "25 0.45", "3 -0.53", "4 -0.57", "5 -0.57", "6 -0.54", "7 0.03", "8 -0.03", "9 0.08" } }, { 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 { 3, 10, 0 } }, { 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 { "5", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 15, 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 25 } } }