PC-Compound ::= { id { id cid 82188 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { i, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 11, 11, 11 }, aid2 { 7, 4, 4, 6, 7, 8, 11, 9, 10, 9, 10, 12, 13, 14, 15, 16, 17 }, order { single, single, double, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { -26668, 10, -4 }, { 31763, 10, -4 }, { 27314, 10, -4 }, { 23585, 10, -4 }, { -17633, 10, -4 }, { 968, 10, -3 }, { -13265, 10, -4 }, { -8346, 10, -4 }, { 393, 10, -4 }, { 531, 10, -3 }, { -32133, 10, -4 }, { -1155, 10, -3 }, { 3679, 10, -4 }, { 12256, 10, -4 }, { -37117, 10, -4 }, { -37119, 10, -4 }, { -33583, 10, -4 } }, y { { 22877, 10, -4 }, { -7399, 10, -4 }, { 14098, 10, -4 }, { 2117, 10, -4 }, { -6441, 10, -4 }, { -761, 10, -4 }, { 6807, 10, -4 }, { -16848, 10, -4 }, { 9647, 10, -4 }, { -14008, 10, -4 }, { -10088, 10, -4 }, { -27235, 10, -4 }, { 20018, 10, -4 }, { -22369, 10, -4 }, { -6268, 10, -4 }, { -6262, 10, -4 }, { -20953, 10, -4 } }, z { { 2, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 8967, 10, -4 }, { -8966, 10, -4 }, { -6, 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 "0001410C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 326394, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25453, 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 { "10608611 8 18412823581742281384", "11206711 2 18411417319582065389", "12032990 46 18265058096977947611", "12932764 1 17489300931953650468", "13380535 21 18195257619880473663", "13380535 76 18195241118684681223", "14325111 11 18410573976656656960", "14897335 6 18194958552812865493", "15775835 57 18189342277203414364", "16945 1 18338517555176416871", "193761 8 18122344580084685735", "19973954 147 18410576205850321580", "20510252 161 18343021116207260329", "20653085 51 18337401452016097576", "20871998 184 18200600318678880159", "21040471 1 18338517413495165665", "21501502 16 18265046938589271243", "23402539 116 18342164614076946863", "23402655 69 18125141759784403565", "23552423 10 18333733502906583382", "23559900 14 18200315399950696894", "241688 4 17980192308005983747", "2748010 2 18339930286042405023", "369184 2 18342457083821671330", "5084963 1 18273216408451234378", "528886 8 18266734684452984193", "6333449 129 18339358574508836477" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22159, 10, -2 }, { 474, 10, -2 }, { 222, 10, -2 }, { 62, 10, -2 }, { 126, 10, -2 }, { 29, 10, -2 }, { 0, 10, 0 }, { 151, 10, -2 }, { 0, 10, 0 }, { -136, 10, -2 }, { 0, 10, 0 }, { -16, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 440247, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 136, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "14", "1 -0.08", "10 -0.15", "11 0.14", "12 0.15", "13 0.15", "14 0.15", "2 -0.52", "3 -0.52", "4 0.91", "5 -0.14", "6 0.13", "7 0.08", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 1 hydrophobe", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 11, 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 1 } }