PC-Compounds ::= { { id { id cid 645283 }, 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 { s, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 3, 4, 7, 13, 5, 6, 8, 15, 9, 10, 18, 37, 11, 23, 24, 12, 25, 26, 12, 27, 28, 29, 30, 14, 16, 15, 31, 17, 19, 32, 19, 35, 20, 33, 34, 36, 21, 38, 39, 22, 40, 41, 42, 43, 44 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 28154, 10, -4 }, { -20122, 10, -4 }, { 41803, 10, -4 }, { 23608, 10, -4 }, { -20526, 10, -4 }, { -24448, 10, -4 }, { 24521, 10, -4 }, { -29021, 10, -4 }, { 29705, 10, -4 }, { 10455, 10, -4 }, { 20475, 10, -4 }, { 7031, 10, -4 }, { 17417, 10, -4 }, { 4586, 10, -4 }, { -3878, 10, -4 }, { 22051, 10, -4 }, { 623, 10, -4 }, { -25682, 10, -4 }, { 13588, 10, -4 }, { -38001, 10, -4 }, { -35021, 10, -4 }, { -47317, 10, -4 }, { 40067, 10, -4 }, { 2913, 10, -3 }, { 3198, 10, -4 }, { 10433, 10, -4 }, { 20481, 10, -4 }, { 23429, 10, -4 }, { -277, 10, -4 }, { 2934, 10, -4 }, { 1109, 10, -4 }, { 32115, 10, -4 }, { -17901, 10, -4 }, { -21857, 10, -4 }, { -5816, 10, -4 }, { 1709, 10, -3 }, { -33113, 10, -4 }, { -41977, 10, -4 }, { -45885, 10, -4 }, { -26955, 10, -4 }, { -31546, 10, -4 }, { -44982, 10, -4 }, { -50806, 10, -4 }, { -555, 10, -2 } }, y { { 916, 10, -4 }, { -2302, 10, -3 }, { -2637, 10, -4 }, { 84, 10, -4 }, { -21822, 10, -4 }, { -35447, 10, -4 }, { 16286, 10, -4 }, { -10108, 10, -4 }, { 19679, 10, -4 }, { 2116, 10, -3 }, { 30769, 10, -4 }, { 26417, 10, -4 }, { -9159, 10, -4 }, { -11728, 10, -4 }, { -1968, 10, -3 }, { -14294, 10, -4 }, { -2494, 10, -3 }, { 3757, 10, -4 }, { -22246, 10, -4 }, { 12667, 10, -4 }, { 273, 10, -2 }, { 36046, 10, -4 }, { 23116, 10, -4 }, { 11218, 10, -4 }, { 13858, 10, -4 }, { 294, 10, -2 }, { 31819, 10, -4 }, { 40367, 10, -4 }, { 34545, 10, -4 }, { 18339, 10, -4 }, { -7755, 10, -4 }, { -12374, 10, -4 }, { 7315, 10, -4 }, { 4262, 10, -4 }, { -31094, 10, -4 }, { -26334, 10, -4 }, { -11473, 10, -4 }, { 11999, 10, -4 }, { 8906, 10, -4 }, { 31011, 10, -4 }, { 28097, 10, -4 }, { 4645, 10, -3 }, { 35717, 10, -4 }, { 32767, 10, -4 } }, z { { -10891, 10, -4 }, { -3348, 10, -4 }, { -7442, 10, -4 }, { -24656, 10, -4 }, { -17866, 10, -4 }, { 2905, 10, -4 }, { -4647, 10, -4 }, { 3448, 10, -4 }, { 8891, 10, -4 }, { -5691, 10, -4 }, { 13683, 10, -4 }, { 8186, 10, -4 }, { -1103, 10, -4 }, { -561, 10, -3 }, { 2115, 10, -4 }, { 10886, 10, -4 }, { 14225, 10, -4 }, { -111, 10, -4 }, { 1861, 10, -3 }, { 1077, 10, -4 }, { -228, 10, -3 }, { -38, 10, -3 }, { 8274, 10, -4 }, { 15756, 10, -4 }, { -9164, 10, -4 }, { -12927, 10, -4 }, { 24566, 10, -4 }, { 9278, 10, -4 }, { 7891, 10, -4 }, { 14363, 10, -4 }, { -15093, 10, -4 }, { 14471, 10, -4 }, { 671, 10, -3 }, { -10354, 10, -4 }, { 20443, 10, -4 }, { 28044, 10, -4 }, { 12776, 10, -4 }, { 11286, 10, -4 }, { -5567, 10, -4 }, { 4148, 10, -4 }, { -12644, 10, -4 }, { -2848, 10, -4 }, { 9991, 10, -4 }, { -6869, 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 "0009D8A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 15233, 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 { 40632, 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 { "1100329 8 18265324032836341074", "11221954 11 18053666059914194984", "12539773 59 11927968275257493576", "12788726 201 17757274051967889521", "13294875 104 18337382760587463872", "14178342 30 18263351646125420353", "14251757 17 18201449085572956848", "15322687 12 18267580209407051185", "15848702 68 18045773486466886165", "19930381 70 16898768891968384243", "20600515 1 17842252810165132376", "20691752 17 17896593071332936159", "20905425 154 18198339769663144505", "23558518 356 18263925621212151453", "3052486 1 18187926235334606516", "539174 4 17678147538560512634", "5895379 119 17916850353515051845", "5939293 188 18123744254039071473", "7226269 152 18410018702595796716", "7832392 63 18412543214903828950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42701, 10, -2 }, { 685, 10, -2 }, { 481, 10, -2 }, { 154, 10, -2 }, { 679, 10, -2 }, { 43, 10, -2 }, { 3, 10, -1 }, { 552, 10, -2 }, { 87, 10, -2 }, { 274, 10, -2 }, { -136, 10, -2 }, { -129, 10, -2 }, { -38, 10, -2 }, { -27, 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 { 846445, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2537, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 151, 136, 50, 134, 105, 123, 55, 78, 119, 112, 141, 44, 64, 20, 13, 122, 154, 62, 5, 132, 90, 87, 113, 93, 121, 49, 88, 37, 114, 115, 106, 138, 70, 125, 28, 4, 143, 79, 128, 146, 38, 139, 24, 67, 147, 54, 98, 57, 96, 133, 116, 41, 18, 137, 140, 92, 104, 82, 3, 109, 95, 77, 43, 14, 72, 117, 144, 94, 27, 111, 30, 100, 81, 75, 11, 59, 76, 145, 84, 99, 66, 23, 130, 12, 108, 118, 39, 107, 86, 21, 56, 48, 149, 40, 135, 46, 32, 69, 35, 85, 42, 131, 61, 142, 80, 6, 63, 16, 45, 26, 126, 53, 19, 65, 34, 71, 10, 17, 102, 52, 29, 120, 127, 58, 47, 129, 74, 7, 60, 22, 83, 150, 148, 124, 89, 91, 33, 2, 101, 153, 97, 68, 9, 15, 8, 36, 25, 73, 152, 51, 103, 110, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 1.45", "10 0.36", "13 -0.01", "14 -0.15", "15 -0.01", "16 -0.15", "17 -0.15", "18 0.36", "19 -0.15", "2 1.45", "3 -0.65", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.42", "4 -0.65", "5 -0.65", "6 -0.65", "7 -0.85", "8 -0.91", "9 0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 7 9 10 11 12 rings", "6 13 14 15 16 17 19 rings" } } }, count { heavy-atom 22, 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 } } }