PC-Compound ::= { id { id cid 4149657 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { s, o, o, o, n, n, n, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 25, 25, 26, 26, 28, 29 }, aid2 { 27, 8, 12, 11, 13, 24, 18, 27, 43, 24, 27, 46, 28, 29, 11, 15, 10, 16, 30, 31, 19, 20, 17, 13, 32, 33, 34, 35, 15, 21, 24, 36, 25, 26, 21, 37, 22, 23, 22, 38, 23, 39, 40, 41, 42, 28, 44, 29, 45, 47, 48 }, order { double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 2492, 10, -4 }, { -68745, 10, -4 }, { -80549, 10, -4 }, { -20622, 10, -4 }, { 3802, 10, -4 }, { -17229, 10, -4 }, { 83658, 10, -4 }, { -61395, 10, -4 }, { 59169, 10, -4 }, { 44621, 10, -4 }, { -67131, 10, -4 }, { -82724, 10, -4 }, { -87087, 10, -4 }, { -39611, 10, -4 }, { -4761, 10, -3 }, { 67819, 10, -4 }, { -59141, 10, -4 }, { 17634, 10, -4 }, { 39137, 10, -4 }, { 36501, 10, -4 }, { -45374, 10, -4 }, { 25531, 10, -4 }, { 22895, 10, -4 }, { -25252, 10, -4 }, { 72973, 10, -4 }, { 70363, 10, -4 }, { -3294, 10, -4 }, { 80829, 10, -4 }, { 78337, 10, -4 }, { 60795, 10, -4 }, { 62682, 10, -4 }, { -84654, 10, -4 }, { -88104, 10, -4 }, { -97876, 10, -4 }, { -8477, 10, -3 }, { -43232, 10, -4 }, { -63553, 10, -4 }, { 45321, 10, -4 }, { 4064, 10, -3 }, { -39584, 10, -4 }, { 21583, 10, -4 }, { 16655, 10, -4 }, { -1528, 10, -4 }, { 71073, 10, -4 }, { 66393, 10, -4 }, { -22037, 10, -4 }, { 85197, 10, -4 }, { 80731, 10, -4 } }, y { { -27626, 10, -4 }, { 19617, 10, -4 }, { -6677, 10, -4 }, { 10025, 10, -4 }, { -2713, 10, -4 }, { -11199, 10, -4 }, { 1474, 10, -4 }, { 8139, 10, -4 }, { 5266, 10, -4 }, { 3171, 10, -4 }, { -4599, 10, -4 }, { 17272, 10, -4 }, { 4955, 10, -4 }, { -1729, 10, -4 }, { 9573, 10, -4 }, { 3923, 10, -4 }, { -15887, 10, -4 }, { -721, 10, -4 }, { -9615, 10, -4 }, { 13994, 10, -4 }, { -14435, 10, -4 }, { -11576, 10, -4 }, { 12031, 10, -4 }, { -263, 10, -4 }, { -8426, 10, -4 }, { 15081, 10, -4 }, { -13261, 10, -4 }, { -9123, 10, -4 }, { 1333, 10, -3 }, { 15145, 10, -4 }, { -176, 10, -3 }, { 1622, 10, -3 }, { 261, 10, -2 }, { 3445, 10, -4 }, { 5833, 10, -4 }, { 19527, 10, -4 }, { -25818, 10, -4 }, { -18108, 10, -4 }, { 24009, 10, -4 }, { -23463, 10, -4 }, { -21537, 10, -4 }, { 20522, 10, -4 }, { 5929, 10, -4 }, { -17291, 10, -4 }, { 2486, 10, -3 }, { -18915, 10, -4 }, { -18539, 10, -4 }, { 217, 10, -2 } }, z { { 7261, 10, -4 }, { 3706, 10, -4 }, { 4325, 10, -4 }, { -7988, 10, -4 }, { -4805, 10, -4 }, { 1354, 10, -4 }, { 20521, 10, -4 }, { 2282, 10, -4 }, { -14449, 10, -4 }, { -11915, 10, -4 }, { 2472, 10, -4 }, { 1784, 10, -4 }, { 9476, 10, -4 }, { -1017, 10, -4 }, { 688, 10, -4 }, { -2079, 10, -4 }, { 631, 10, -4 }, { -7215, 10, -4 }, { -12932, 10, -4 }, { -8529, 10, -4 }, { -11, 10, -2 }, { -10563, 10, -4 }, { -6158, 10, -4 }, { -278, 10, -3 }, { 1225, 10, -4 }, { 5602, 10, -4 }, { 789, 10, -4 }, { 12617, 10, -4 }, { 16798, 10, -4 }, { -18983, 10, -4 }, { -22138, 10, -4 }, { -8964, 10, -4 }, { 5375, 10, -4 }, { 8431, 10, -4 }, { 20163, 10, -4 }, { 728, 10, -4 }, { 56, 10, -3 }, { -15714, 10, -4 }, { -7704, 10, -4 }, { -2808, 10, -4 }, { -1214, 10, -3 }, { -3516, 10, -4 }, { -5401, 10, -4 }, { -4713, 10, -4 }, { 3134, 10, -4 }, { 5886, 10, -4 }, { 15783, 10, -4 }, { 23274, 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 "003F519900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1044057, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55906, 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 { "10 15 18273213127861143724", "10533779 1 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}, { 51, 10, -2 }, { 24, 10, -2 }, { -94, 10, -1 }, { 1254, 10, -2 }, { 95, 10, -2 }, { 29, 10, -2 }, { -313, 10, -2 }, { -1, 10, -1 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1229899, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3115, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 17, 32, 8, 19, 11, 31, 7, 27, 18, 26, 12, 30, 4, 20, 23, 3, 25, 33, 21, 15, 29, 13, 9, 5, 24, 22, 16, 14, 10, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 -0.38", "10 -0.14", "11 0.08", "12 0.28", "13 0.28", "14 0.09", "15 -0.15", "16 -0.14", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.54", "25 -0.15", "26 -0.15", "27 0.5", "28 0.16", "29 0.16", "3 -0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "5 -0.55", "6 -0.49", "7 -0.62", "8 0.08", "9 0.29" } }, { 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 { 78, 10, -1 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 10 18 19 20 22 23 rings", "6 2 3 8 11 12 13 rings", "6 7 16 25 26 28 29 rings", "6 8 11 14 15 17 21 rings" } } }, count { heavy-atom 29, 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 5 } }