PC-Compound ::= { id { id cid 2801235 }, 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 }, element { cl, s, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 5, 6, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 21, 21, 21 }, aid2 { 20, 3, 4, 10, 11, 16, 21, 9, 9, 10, 16, 12, 12, 13, 14, 15, 18, 22, 19, 23, 17, 24, 17, 25, 20, 26, 20, 27, 28, 29, 30 }, order { single, double, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, double, single, double, single, 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, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { 5785, 10, -3 }, { -2412, 10, -4 }, { -4727, 10, -4 }, { -5516, 10, -4 }, { -3685, 10, -4 }, { -46106, 10, -4 }, { -27516, 10, -4 }, { -459, 10, -3 }, { -33573, 10, -4 }, { -12347, 10, -4 }, { 14405, 10, -4 }, { -26026, 10, -4 }, { 21115, 10, -4 }, { 21132, 10, -4 }, { -32521, 10, -4 }, { -11253, 10, -4 }, { -25065, 10, -4 }, { 3455, 10, -3 }, { 34567, 10, -4 }, { 41276, 10, -4 }, { 10442, 10, -4 }, { 1605, 10, -3 }, { 16097, 10, -4 }, { -43358, 10, -4 }, { -29974, 10, -4 }, { 39646, 10, -4 }, { 39676, 10, -4 }, { 15016, 10, -4 }, { 1377, 10, -3 }, { 13781, 10, -4 } }, y { { -2345, 10, -4 }, { 1448, 10, -3 }, { 21405, 10, -4 }, { 21129, 10, -4 }, { -3432, 10, -3 }, { 11382, 10, -4 }, { 23056, 10, -4 }, { -11134, 10, -4 }, { 12064, 10, -4 }, { -202, 10, -4 }, { 9785, 10, -4 }, { 45, 10, -4 }, { 7918, 10, -4 }, { 7904, 10, -4 }, { -12251, 10, -4 }, { -22897, 10, -4 }, { -23988, 10, -4 }, { 4169, 10, -4 }, { 4154, 10, -4 }, { 2286, 10, -4 }, { -3264, 10, -3 }, { 9264, 10, -4 }, { 9212, 10, -4 }, { -13073, 10, -4 }, { -33659, 10, -4 }, { 2731, 10, -4 }, { 27, 10, -2 }, { -42578, 10, -4 }, { -27404, 10, -4 }, { -2738, 10, -3 } }, z { { -49, 10, -4 }, { 3, 10, -4 }, { 12601, 10, -4 }, { -12587, 10, -4 }, { 33, 10, -4 }, { 22, 10, -4 }, { 0, 10, 0 }, { 5, 10, -4 }, { 9, 10, -4 }, { 0, 10, 0 }, { -11, 10, -4 }, { 9, 10, -4 }, { -12096, 10, -4 }, { 12062, 10, -4 }, { 24, 10, -4 }, { 17, 10, -4 }, { 28, 10, -4 }, { -12108, 10, -4 }, { 12051, 10, -4 }, { -35, 10, -4 }, { 22, 10, -4 }, { -21612, 10, -4 }, { 21598, 10, -4 }, { 33, 10, -4 }, { 41, 10, -4 }, { -21601, 10, -4 }, { 21535, 10, -4 }, { 32, 10, -4 }, { -9004, 10, -4 }, { 9029, 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 "002ABE5300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 582612, 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 { 35647, 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 { "10366900 7 17489874838827917680", "10616163 171 18408323302383132594", "10967382 1 18266741285981274275", "11045977 3 18059570330782938744", "11458722 379 18411702080050676918", "11578080 2 16808408367781549959", "12236239 1 17748828518676927204", "12500047 106 18412822499716036106", "12553582 1 17545606011789828614", "12592029 89 18335711503029269579", "13140716 1 18268717284855325065", "13544592 145 18272661099798455814", "13583140 156 14189309191577432459", "14115302 16 18410017654254712812", "15042514 8 18264212572715471075", "16752209 62 18337666528918669163", "16945 1 18410855499231383785", "17093844 170 18339366266995665510", "17804303 29 18340769355090393985", "20028762 73 17985833872568419207", "20510252 161 18271529817918017073", "20600515 1 18341338859338567316", "20905425 154 18342179912418418639", "21634736 98 17898292959765748020", "23184049 29 17834673077593075331", "2334 1 17257652751592254667", "23402539 116 18342171181060687476", "23419403 2 17252921131923949387", "23557571 272 18199192970018914920", "23559900 14 18272089418535594320", "23598291 2 17676773183749450108", "266924 87 18049713023702699141", "2748010 2 18337964389601893503", "3084891 72 18342741797156191955", "350125 39 17905895773038664549", "43471831 8 18408882902088022251", "465052 167 17679603374224965163", "5265222 85 18339653347453297798", "5385378 56 18268157448879371715", "559249 180 18333728001412225458", "59755656 215 18410851080111346455", "602551 16 18411414042891121024", "7364860 26 18125720080586896215", "77492 1 17676202507102383428", "8809292 202 18271527584782825744", "90525 40 18260830427175985175", "9709674 26 18055347196044596936" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39858, 10, -2 }, { 809, 10, -2 }, { 316, 10, -2 }, { 101, 10, -2 }, { 626, 10, -2 }, { 252, 10, -2 }, { 0, 10, 0 }, { -83, 10, -2 }, { 1, 10, -2 }, { -241, 10, -2 }, { -1, 10, -2 }, { 79, 10, -2 }, { -4, 10, -1 }, { 1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 838671, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2264, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "27", "1 -0.18", "10 0.3", "11 -0.01", "12 0.13", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.39", "17 -0.15", "18 -0.15", "19 -0.15", "2 1.32", "20 0.18", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.65", "4 -0.65", "5 -0.36", "6 -0.52", "7 -0.52", "8 -0.62", "9 0.91" } }, { 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 { 4, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "6 11 13 14 18 19 20 rings", "6 8 10 12 15 16 17 rings" } } }, count { heavy-atom 21, 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 } }