PC-Compounds ::= { { id { id cid 54734650 }, 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 }, element { s, 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, 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, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 14, 14, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 21, 24, 24, 24, 25, 25, 25 }, aid2 { 10, 13, 13, 19, 15, 41, 22, 23, 9, 22, 27, 12, 23, 32, 26, 10, 11, 15, 13, 26, 14, 18, 17, 24, 21, 17, 20, 25, 28, 20, 29, 23, 30, 31, 33, 22, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, single, single, single, double, double, single, single, single, double, 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 }, conformers { { x { { -17735, 10, -4 }, { -10196, 10, -4 }, { -26262, 10, -4 }, { -36999, 10, -4 }, { 16898, 10, -4 }, { -28972, 10, -4 }, { 18703, 10, -4 }, { -19646, 10, -4 }, { -24375, 10, -4 }, { -2364, 10, -3 }, { -20103, 10, -4 }, { 2645, 10, -3 }, { -16199, 10, -4 }, { 29832, 10, -4 }, { -27405, 10, -4 }, { 41669, 10, -4 }, { 37441, 10, -4 }, { 30676, 10, -4 }, { 6381, 10, -4 }, { 38284, 10, -4 }, { -31866, 10, -4 }, { -32868, 10, -4 }, { 14532, 10, -4 }, { 25432, 10, -4 }, { 49817, 10, -4 }, { -1985, 10, -3 }, { -29445, 10, -4 }, { 40122, 10, -4 }, { 28488, 10, -4 }, { 11327, 10, -4 }, { 5641, 10, -4 }, { 15867, 10, -4 }, { 41537, 10, -4 }, { -34908, 10, -4 }, { 29427, 10, -4 }, { 145, 10, -2 }, { 28978, 10, -4 }, { 6044, 10, -3 }, { 46934, 10, -4 }, { 4838, 10, -3 }, { -292, 10, -2 } }, y { { 8458, 10, -4 }, { 35269, 10, -4 }, { -19775, 10, -4 }, { -30919, 10, -4 }, { 2868, 10, -3 }, { -9734, 10, -4 }, { 12312, 10, -4 }, { 24189, 10, -4 }, { -622, 10, -4 }, { -4316, 10, -4 }, { 12701, 10, -4 }, { 223, 10, -3 }, { 18832, 10, -4 }, { -944, 10, -3 }, { -17179, 10, -4 }, { -17447, 10, -4 }, { -19278, 10, -4 }, { 4061, 10, -4 }, { 32553, 10, -4 }, { -5777, 10, -4 }, { -26046, 10, -4 }, { -22542, 10, -4 }, { 24377, 10, -4 }, { -11674, 10, -4 }, { -2796, 10, -3 }, { 19046, 10, -4 }, { -6843, 10, -4 }, { -28388, 10, -4 }, { 12764, 10, -4 }, { 42231, 10, -4 }, { 27894, 10, -4 }, { 10385, 10, -4 }, { -4237, 10, -4 }, { -36058, 10, -4 }, { -3872, 10, -4 }, { -11771, 10, -4 }, { -21282, 10, -4 }, { -26433, 10, -4 }, { -37962, 10, -4 }, { -27745, 10, -4 }, { -2892, 10, -3 } }, z { { 18806, 10, -4 }, { 7212, 10, -4 }, { 27192, 10, -4 }, { -17884, 10, -4 }, { -6846, 10, -4 }, { -13536, 10, -4 }, { 9909, 10, -4 }, { -2971, 10, -3 }, { -4135, 10, -4 }, { 9138, 10, -4 }, { -6473, 10, -4 }, { 3688, 10, -4 }, { 5237, 10, -4 }, { 1054, 10, -3 }, { 13756, 10, -4 }, { -894, 10, -3 }, { 4226, 10, -4 }, { -9479, 10, -4 }, { 14204, 10, -4 }, { -15792, 10, -4 }, { 4701, 10, -4 }, { -9882, 10, -4 }, { 4415, 10, -4 }, { 24647, 10, -4 }, { -15684, 10, -4 }, { -19309, 10, -4 }, { -23255, 10, -4 }, { 9526, 10, -4 }, { -1549, 10, -3 }, { 15506, 10, -4 }, { 24066, 10, -4 }, { 19472, 10, -4 }, { -26049, 10, -4 }, { 7563, 10, -4 }, { 31211, 10, -4 }, { 25295, 10, -4 }, { 28537, 10, -4 }, { -13536, 10, -4 }, { -12274, 10, -4 }, { -26541, 10, -4 }, { 28739, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03432F3A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 604607, 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 { 45742, 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 { "107951 10 17541688022410461953", "10928967 22 18272104789707277614", "12156800 1 14745672872821815964", "12363563 72 18130493146557272548", "12553582 1 18336833004557246426", "12633257 1 17416994809723200083", "13947920 24 16229740088529887822", "14114206 34 18041283175352323858", "14114207 22 15801542586020385851", "14251757 5 18123482574730106316", "150020 26 14402699079421868365", "15664445 248 17388816671924393117", "17809404 112 18126820794979341626", "20775530 9 18338239365828712270", "21285901 2 17683771648511902965", "21315764 21 15793673535813791987", "23728640 28 17982741770127581528", "238 59 17972592462012065170", "58260988 647 18130492107813172855", "70251023 43 18340487880082398555" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51022, 10, -2 }, { 826, 10, -2 }, { 442, 10, -2 }, { 247, 10, -2 }, { 839, 10, -2 }, { 116, 10, -2 }, { -15, 10, -2 }, { -803, 10, -2 }, { -256, 10, -2 }, { -239, 10, -2 }, { -35, 10, -2 }, { -95, 10, -2 }, { -21, 10, -2 }, { 88, 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 { 1078482, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2861, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 219, 130, 8, 13, 127, 74, 17, 186, 1, 177, 211, 118, 182, 156, 196, 72, 145, 86, 80, 179, 62, 104, 22, 216, 169, 183, 176, 165, 12, 15, 113, 95, 217, 16, 6, 55, 40, 189, 79, 45, 154, 138, 148, 149, 56, 152, 67, 132, 109, 88, 100, 20, 39, 10, 94, 2, 65, 202, 27, 173, 184, 122, 136, 123, 133, 89, 73, 92, 42, 200, 37, 212, 60, 11, 51, 167, 32, 146, 106, 159, 178, 87, 31, 197, 206, 111, 64, 7, 126, 98, 180, 192, 102, 69, 9, 125, 140, 28, 208, 4, 23, 141, 34, 160, 71, 120, 129, 93, 187, 66, 193, 76, 96, 63, 36, 158, 78, 18, 161, 181, 142, 103, 33, 124, 41, 84, 131, 172, 59, 5, 218, 114, 14, 190, 29, 110, 151, 68, 155, 25, 199, 210, 144, 24, 139, 170, 220, 203, 207, 117, 82, 99, 49, 204, 44, 137, 70, 191, 105, 38, 209, 135, 188, 107, 57, 119, 143, 116, 195, 108, 54, 153, 157, 47, 101, 61, 53, 58, 26, 175, 150, 164, 81, 163, 201, 214, 19, 162, 185, 77, 52, 198, 194, 166, 85, 30, 43, 21, 112, 134, 48, 90, 97, 213, 205, 174, 147, 46, 121, 215, 35, 168, 50, 91, 83, 75, 128, 115, 171 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 -0.01", "11 0.02", "12 0.12", "13 0.1", "14 -0.14", "15 0.12", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.29", "2 -0.29", "20 -0.15", "21 -0.14", "22 0.62", "23 0.57", "24 0.14", "25 0.14", "26 0.54", "27 0.37", "28 0.15", "29 0.15", "3 -0.53", "32 0.37", "33 0.15", "34 0.15", "4 -0.57", "41 0.45", "5 -0.57", "6 -0.49", "7 -0.55", "8 -0.56", "9 0.06" } }, { 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 { 5, 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 { "9", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 1 9 10 11 13 rings", "6 12 14 16 17 18 20 rings", "6 6 9 10 15 21 22 rings" } } }, count { heavy-atom 26, 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 27 } } }