PC-Compounds ::= { { id { id cid 25163997 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { p, o, o, o, o, o, o, o, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 6, 8, 9, 9, 9, 10, 10, 11, 11, 12 }, aid2 { 2, 5, 6, 7, 10, 9, 18, 11, 12, 19, 20, 12, 10, 11, 13, 14, 15, 16, 17, 21 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 13, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -3112, 10, -3 }, { -16575, 10, -4 }, { 7808, 10, -4 }, { 31541, 10, -4 }, { -30607, 10, -4 }, { -30181, 10, -4 }, { -4277, 10, -3 }, { 45659, 10, -4 }, { 7553, 10, -4 }, { -5044, 10, -4 }, { 20137, 10, -4 }, { 43599, 10, -4 }, { 7444, 10, -4 }, { -5312, 10, -4 }, { -5233, 10, -4 }, { 20472, 10, -4 }, { 20336, 10, -4 }, { 7827, 10, -4 }, { -38679, 10, -4 }, { -38212, 10, -4 }, { 51534, 10, -4 } }, y { { 1307, 10, -4 }, { -5137, 10, -4 }, { -17156, 10, -4 }, { -5203, 10, -4 }, { 1552, 10, -3 }, { 5488, 10, -4 }, { -7478, 10, -4 }, { 11888, 10, -4 }, { -526, 10, -3 }, { 2621, 10, -4 }, { 2733, 10, -4 }, { 678, 10, -4 }, { -8524, 10, -4 }, { 11938, 10, -4 }, { 5006, 10, -4 }, { 5287, 10, -4 }, { 11937, 10, -4 }, { -14532, 10, -4 }, { 21089, 10, -4 }, { 8878, 10, -4 }, { -6427, 10, -4 } }, z { { -247, 10, -4 }, { -308, 10, -3 }, { 4528, 10, -4 }, { -3383, 10, -4 }, { -7946, 10, -4 }, { 15346, 10, -4 }, { -3763, 10, -4 }, { 3293, 10, -4 }, { -3395, 10, -4 }, { 12, 10, -4 }, { -275, 10, -4 }, { -1089, 10, -4 }, { -13847, 10, -4 }, { -5726, 10, -4 }, { 10698, 10, -4 }, { 10388, 10, -4 }, { -6226, 10, -4 }, { 13893, 10, -4 }, { -817, 10, -3 }, { 19842, 10, -4 }, { -3868, 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 "017FF8DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -143146, 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 { 35559, 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 { "11062470 55 17489871548703244070", "124424 183 15429752895369888021", "14123238 8 18059857293904628348", "14325111 11 18408322168485080862", "14577589 140 11097855198753347473", "18186145 218 18272378546716355836", "190213 19 17917992758807068324", "20279233 1 15140680259146909235", "20645477 70 17560530517012424238", "20828058 44 14056719058555611504", "23402539 116 15068613920919823319", "3248919 1 16660939785389398087", "366044 4 18408884062166989954" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 20972, 10, -2 }, { 901, 10, -2 }, { 118, 10, -2 }, { 83, 10, -2 }, { 358, 10, -2 }, { 3, 10, -2 }, { -2, 10, -1 }, { -191, 10, -2 }, { -2, 10, -2 }, { -9, 10, -2 }, { 0, 10, 0 }, { -61, 10, -2 }, { -13, 10, -2 }, { 11, 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 { 381942, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1331, 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 "2012.02.08" }, value ivec { 1, 116, 113, 27, 112, 167, 181, 51, 71, 49, 128, 60, 69, 174, 42, 133, 92, 103, 13, 80, 171, 18, 137, 90, 145, 161, 180, 179, 135, 15, 34, 98, 143, 85, 26, 127, 166, 142, 82, 152, 109, 2, 114, 146, 120, 52, 150, 63, 9, 182, 160, 48, 87, 177, 57, 30, 22, 165, 31, 70, 11, 117, 107, 119, 55, 5, 183, 43, 130, 124, 47, 108, 94, 64, 184, 21, 156, 61, 125, 106, 74, 40, 100, 140, 56, 123, 14, 8, 148, 170, 101, 129, 44, 45, 172, 83, 67, 136, 185, 46, 76, 126, 58, 118, 141, 175, 186, 139, 25, 24, 39, 134, 164, 131, 88, 65, 111, 23, 36, 84, 68, 50, 33, 99, 19, 110, 96, 104, 102, 35, 12, 81, 153, 115, 78, 176, 157, 29, 54, 89, 7, 86, 95, 75, 77, 147, 138, 178, 162, 132, 38, 10, 155, 158, 154, 149, 97, 66, 4, 28, 122, 32, 91, 163, 3, 187, 173, 79, 144, 59, 6, 53, 151, 72, 159, 73, 93, 41, 62, 17, 169, 105, 37, 121, 168, 20, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 1.51", "10 0.28", "11 0.28", "12 0.66", "18 0.4", "19 0.5", "2 -0.55", "20 0.5", "21 0.06", "3 -0.68", "4 -0.43", "5 -0.77", "6 -0.77", "7 -0.7", "8 -0.57", "9 0.28" } }, { 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 { 6, 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 { "7", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 1 5 6 7 anion" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }