PC-Compound ::= { id { id cid 7436 }, 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 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 11, 11, 13, 13, 13 }, aid2 { 7, 10, 23, 12, 24, 6, 13, 19, 7, 8, 9, 7, 14, 15, 10, 16, 11, 17, 12, 12, 18, 20, 21, 22 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -17652, 10, -4 }, { 32601, 10, -4 }, { 38893, 10, -4 }, { -38957, 10, -4 }, { -793, 10, -4 }, { -2587, 10, -3 }, { -14709, 10, -4 }, { 9392, 10, -4 }, { 2367, 10, -4 }, { 22739, 10, -4 }, { 15712, 10, -4 }, { 25897, 10, -4 }, { -49619, 10, -4 }, { -24818, 10, -4 }, { -24771, 10, -4 }, { 7128, 10, -4 }, { -5213, 10, -4 }, { 18039, 10, -4 }, { -39855, 10, -4 }, { -49162, 10, -4 }, { -49209, 10, -4 }, { -59314, 10, -4 }, { 41187, 10, -4 }, { 39156, 10, -4 } }, y { { -17678, 10, -4 }, { -16186, 10, -4 }, { 10883, 10, -4 }, { -1424, 10, -4 }, { -1317, 10, -4 }, { 5021, 10, -4 }, { -5544, 10, -4 }, { -10847, 10, -4 }, { 1227, 10, -3 }, { -679, 10, -3 }, { 16327, 10, -4 }, { 6797, 10, -4 }, { 8488, 10, -4 }, { 11103, 10, -4 }, { 11228, 10, -4 }, { -21483, 10, -4 }, { 20037, 10, -4 }, { 26943, 10, -4 }, { -721, 10, -3 }, { 14728, 10, -4 }, { 14918, 10, -4 }, { 341, 10, -3 }, { -11609, 10, -4 }, { 20606, 10, -4 } }, z { { -7, 10, -4 }, { 3, 10, -4 }, { 6, 10, -4 }, { 51, 10, -4 }, { -12, 10, -4 }, { 12, 10, -4 }, { -4, 10, -4 }, { -1, 10, -3 }, { -6, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { 4, 10, -4 }, { -36, 10, -4 }, { -904, 10, -3 }, { 8972, 10, -4 }, { -12, 10, -4 }, { -1, 10, -3 }, { 7, 10, -4 }, { 8401, 10, -4 }, { -902, 10, -3 }, { 8818, 10, -4 }, { -55, 10, -4 }, { 1, 10, -3 }, { 9, 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 "00001D0C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 303724, 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 { 3045, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10130415 120 18410570656683769762", "10219947 1 18342460318000584543", "10608611 8 18337669823385386497", "10980938 120 18408885126701278659", "11062470 55 17989205958122170521", "11471102 20 18410570669642531005", "12346645 6 18343303660799372702", "13380535 76 18411701014914618279", "13571099 22 18343024380271362226", "13922767 16 18412542089907208121", "14144814 61 18412547600213033961", "14325111 11 18410574002853546753", "14897335 6 18412823620575951799", "15442244 35 18268431243647669161", "15775835 57 18410858797381112901", "16945 1 18338797943837560036", "17844478 74 17821447937370923501", "18186145 218 18040992925857608879", "20606313 2 18411699880768789661", "20645477 70 18340768152489274607", "20871998 22 18127131862433988462", "212847 35 18272651216999963185", "21501502 16 18338230595579366311", "23402539 116 18131061637319127629", "23402655 69 18343578530396197381", "2748010 2 18410860996673666638", "4047638 21 18410859854122370193", "5104073 3 18410575098007086587", "522135 26 18408887308644872327", "528886 8 18411695525882772816", "53812653 166 18270395109244311744", "69090 78 18412539925391494455", "7364860 26 18343302544398214254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24494, 10, -2 }, { 738, 10, -2 }, { 164, 10, -2 }, { 59, 10, -2 }, { 67, 10, -1 }, { 15, 10, -2 }, { 0, 10, 0 }, { -131, 10, -2 }, { 0, 10, 0 }, { -8, 10, -1 }, { 0, 10, 0 }, { 2, 10, -2 }, { -2, 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 { 50627, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1412, 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 "2012.02.08" }, value ivec { 1, 22, 8, 14, 18, 3, 5, 24, 16, 19, 10, 21, 17, 7, 11, 6, 2, 20, 23, 15, 12, 9, 13, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 -0.57", "10 0.08", "11 -0.15", "12 0.08", "13 0.27", "16 0.15", "17 0.15", "18 0.15", "19 0.36", "2 -0.53", "23 0.45", "24 0.45", "3 -0.53", "4 -0.9", "5 0.09", "6 0.33", "7 0.42", "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 { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 13, 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 47 } }