PC-Compound ::= { id { id cid 226944 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20 }, aid2 { 6, 8, 9, 11, 12, 15, 15, 6, 7, 21, 22, 23, 24, 10, 25, 26, 9, 27, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 14, 15, 16, 17, 18, 19, 38, 20, 39, 40, 41, 42, 20, 43, 44 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 31153, 10, -4 }, { 10474, 10, -4 }, { -15458, 10, -4 }, { -34447, 10, -4 }, { 37958, 10, -4 }, { 41578, 10, -4 }, { 48689, 10, -4 }, { 33956, 10, -4 }, { 2262, 10, -3 }, { 44834, 10, -4 }, { -491, 10, -4 }, { -13109, 10, -4 }, { -27821, 10, -4 }, { -17848, 10, -4 }, { -26514, 10, -4 }, { -39266, 10, -4 }, { -19323, 10, -4 }, { -5484, 10, -4 }, { -40737, 10, -4 }, { -30766, 10, -4 }, { 28296, 10, -4 }, { 36459, 10, -4 }, { 50978, 10, -4 }, { 42793, 10, -4 }, { 50242, 10, -4 }, { 58224, 10, -4 }, { 43385, 10, -4 }, { 34786, 10, -4 }, { 24625, 10, -4 }, { 21667, 10, -4 }, { 43496, 10, -4 }, { 52662, 10, -4 }, { 35502, 10, -4 }, { -1577, 10, -4 }, { 1309, 10, -4 }, { -11841, 10, -4 }, { -21623, 10, -4 }, { -47101, 10, -4 }, { -11635, 10, -4 }, { 146, 10, -3 }, { -783, 10, -3 }, { -266, 10, -4 }, { -49646, 10, -4 }, { -3191, 10, -3 } }, y { { -7981, 10, -4 }, { -26314, 10, -4 }, { -15823, 10, -4 }, { -16064, 10, -4 }, { 14886, 10, -4 }, { 369, 10, -4 }, { 24457, 10, -4 }, { -21718, 10, -4 }, { -30099, 10, -4 }, { 3896, 10, -3 }, { -34024, 10, -4 }, { -29547, 10, -4 }, { 3984, 10, -4 }, { 13218, 10, -4 }, { -10313, 10, -4 }, { 8126, 10, -4 }, { 26594, 10, -4 }, { 9054, 10, -4 }, { 21501, 10, -4 }, { 30734, 10, -4 }, { 17167, 10, -4 }, { 16257, 10, -4 }, { -2192, 10, -4 }, { -1185, 10, -4 }, { 22924, 10, -4 }, { 22368, 10, -4 }, { -24506, 10, -4 }, { -23367, 10, -4 }, { -40727, 10, -4 }, { -28307, 10, -4 }, { 40921, 10, -4 }, { 45641, 10, -4 }, { 41457, 10, -4 }, { -32437, 10, -4 }, { -44654, 10, -4 }, { -30685, 10, -4 }, { -35563, 10, -4 }, { 1025, 10, -4 }, { 33908, 10, -4 }, { 4024, 10, -4 }, { 2428, 10, -4 }, { 17702, 10, -4 }, { 24725, 10, -4 }, { 41146, 10, -4 } }, z { { 3584, 10, -4 }, { 478, 10, -4 }, { 969, 10, -4 }, { -12043, 10, -4 }, { 1536, 10, -4 }, { -1267, 10, -4 }, { -3575, 10, -4 }, { 1252, 10, -4 }, { 6842, 10, -4 }, { -1141, 10, -4 }, { 5187, 10, -4 }, { -1937, 10, -4 }, { -967, 10, -4 }, { -4106, 10, -4 }, { -4753, 10, -4 }, { 5848, 10, -4 }, { -429, 10, -4 }, { -11388, 10, -4 }, { 9524, 10, -4 }, { 6386, 10, -4 }, { -3141, 10, -4 }, { 12318, 10, -4 }, { 3759, 10, -4 }, { -12051, 10, -4 }, { -14318, 10, -4 }, { 1413, 10, -4 }, { 6082, 10, -4 }, { -9553, 10, -4 }, { 5093, 10, -4 }, { 17614, 10, -4 }, { 9545, 10, -4 }, { -4868, 10, -4 }, { -629, 10, -3 }, { 15979, 10, -4 }, { 3241, 10, -4 }, { -12767, 10, -4 }, { 1431, 10, -4 }, { 8365, 10, -4 }, { -2779, 10, -4 }, { -4585, 10, -4 }, { -19784, 10, -4 }, { -15644, 10, -4 }, { 14836, 10, -4 }, { 9255, 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 "0003768000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 41871, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25377, 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 { "10670039 82 18263370355709493228", "10764073 3 11563264040265375479", "10871710 139 18269272529231228839", "11059048 146 18339656623949302960", "11135609 187 18263910194238413197", "11211813 163 18191325947654324188", "12038231 1 18409728452542094240", "12633257 1 18264479586468483802", "12925494 130 17689998934258839801", "12978246 48 18337950069996117752", "13617811 41 18266443469055481177", "14123250 116 18410570712623891442", "14251764 38 18339359773200117162", "14251764 75 18342189846693826136", "151778 21 18338802191449712664", "15322535 138 18338220657426554672", "19930381 70 18265333897922987409", "21623110 236 18410007720021321621", "21734292 116 18339643463958147800", "21864079 5 18339077073430311570", "23227448 37 18197494022352928183", "23559900 14 17843699780521129260", "245318 6 18115042869182608492", "5048184 11 18411421704701697176", "6371009 1 18266434634207143386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 989, 10, -2 }, { 547, 10, -2 }, { 89, 10, -2 }, { 792, 10, -2 }, { 47, 10, -2 }, { 7, 10, -2 }, { -851, 10, -2 }, { -66, 10, -2 }, { 313, 10, -2 }, { -7, 10, -1 }, { -5, 10, -1 }, { -2, 10, -2 }, { -163, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 768873, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2316, 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, 99, 125, 79, 162, 6, 22, 75, 118, 132, 155, 100, 4, 81, 109, 145, 161, 93, 26, 112, 69, 41, 37, 24, 124, 36, 121, 44, 98, 58, 90, 139, 111, 120, 30, 62, 78, 101, 115, 8, 9, 151, 77, 88, 166, 55, 16, 150, 57, 95, 43, 123, 92, 10, 5, 66, 76, 84, 103, 127, 32, 7, 61, 133, 142, 52, 108, 86, 110, 160, 126, 63, 50, 102, 19, 131, 49, 165, 116, 148, 39, 152, 56, 34, 18, 23, 40, 31, 146, 141, 45, 83, 33, 21, 27, 68, 122, 59, 54, 48, 137, 64, 129, 164, 74, 128, 89, 144, 53, 46, 106, 156, 158, 96, 70, 73, 138, 72, 147, 2, 159, 60, 47, 67, 157, 97, 71, 149, 117, 42, 12, 15, 13, 65, 114, 136, 107, 82, 104, 154, 51, 135, 140, 80, 153, 3, 25, 28, 130, 14, 38, 119, 163, 134, 87, 20, 11, 105, 85, 113, 17, 35, 94, 29, 91, 143 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "21", "1 -0.56", "11 0.28", "12 0.28", "13 0.09", "14 -0.14", "15 0.63", "16 -0.15", "17 -0.15", "18 0.14", "19 -0.15", "2 -0.56", "20 -0.15", "3 -0.43", "38 0.15", "39 0.15", "4 -0.57", "43 0.15", "44 0.15", "6 0.28", "8 0.28", "9 0.28" } }, { 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 { 11, 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 { "5", "1 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "1 4 acceptor", "6 13 14 16 17 19 20 rings" } } }, count { heavy-atom 20, 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 } }