PC-Compounds ::= { { id { id cid 9793905 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { s, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 8, 8, 8, 9, 9, 10, 10 }, aid2 { 6, 8, 7, 19, 7, 5, 14, 15, 6, 7, 11, 12, 13, 9, 16, 17, 10, 18, 20, 21 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 7, below 11, 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 { { -9336, 10, -4 }, { 25078, 10, -4 }, { 23056, 10, -4 }, { 26129, 10, -4 }, { 1675, 10, -3 }, { 2722, 10, -4 }, { 2199, 10, -3 }, { -23744, 10, -4 }, { -35633, 10, -4 }, { -47011, 10, -4 }, { 16627, 10, -4 }, { -711, 10, -4 }, { 2813, 10, -4 }, { 35201, 10, -4 }, { 22914, 10, -4 }, { -25614, 10, -4 }, { -21657, 10, -4 }, { -35069, 10, -4 }, { 28279, 10, -4 }, { -55352, 10, -4 }, { -48212, 10, -4 } }, y { { 2805, 10, -4 }, { 15394, 10, -4 }, { 8616, 10, -4 }, { -1736, 10, -3 }, { -6847, 10, -4 }, { -10112, 10, -4 }, { 6283, 10, -4 }, { -4158, 10, -4 }, { 4684, 10, -4 }, { 695, 10, -4 }, { -6326, 10, -4 }, { -19629, 10, -4 }, { -11046, 10, -4 }, { -15668, 10, -4 }, { -26347, 10, -4 }, { -14238, 10, -4 }, { -4931, 10, -4 }, { 14873, 10, -4 }, { 23821, 10, -4 }, { 7552, 10, -4 }, { -9385, 10, -4 } }, z { { -3904, 10, -4 }, { -8702, 10, -4 }, { 12851, 10, -4 }, { -654, 10, -4 }, { -4644, 10, -4 }, { 513, 10, -4 }, { 867, 10, -4 }, { 4478, 10, -4 }, { 2498, 10, -4 }, { -3303, 10, -4 }, { -15601, 10, -4 }, { -3696, 10, -4 }, { 11437, 10, -4 }, { -4987, 10, -4 }, { -4233, 10, -4 }, { 625, 10, -4 }, { 15198, 10, -4 }, { 626, 10, -3 }, { -4835, 10, -4 }, { -4324, 10, -4 }, { -7115, 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 "0095717100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 96697, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3558, 10, -2 } }, { 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 17603304864927420893", "12162725 195 18272656697383195649", "12932764 1 17846781827746479141", "14251717 144 18410289220778424631", "14325111 11 18411702088914703743", "14390081 3 18202565090175609073", "15775835 57 17988640830404052381", "18186145 218 18335140843783605291", "190213 19 14549018771706304417", "20606313 2 18407759252865271045", "20645477 70 18411137996468775159", "23380061 81 18260840288499927165", "3248919 1 18333448768191834107", "449060 62 18412550920212295085", "581208 293 18408600374954678031" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19293, 10, -2 }, { 723, 10, -2 }, { 133, 10, -2 }, { 87, 10, -2 }, { 786, 10, -2 }, { 13, 10, -2 }, { 9, 10, -2 }, { -8, 10, -1 }, { -16, 10, -2 }, { -14, 10, -1 }, { -9, 10, -2 }, { -31, 10, -2 }, { -19, 10, -2 }, { 5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 345194, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1253, 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, 35, 10, 30, 28, 5, 13, 8, 4, 2, 6, 25, 18, 33, 31, 27, 36, 9, 14, 19, 17, 11, 20, 21, 32, 26, 16, 22, 12, 34, 38, 29, 24, 7, 3, 15, 37, 23 } } } } }, 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 -0.46", "10 -0.3", "14 0.36", "15 0.36", "18 0.15", "19 0.5", "2 -0.65", "20 0.15", "21 0.15", "3 -0.57", "4 -0.99", "5 0.33", "6 0.23", "7 0.66", "8 0.37", "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 { 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 { "7", "1 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 7 anion", "4 1 6 8 9 hydrophobe" } } }, count { heavy-atom 10, 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 } } }