PC-Compounds ::= { { id { id cid 5601 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { s, f, f, f, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 7, 8, 9, 10, 11, 11, 13, 13, 14 }, aid2 { 9, 14, 12, 12, 12, 8, 10, 8, 10, 15, 16, 9, 11, 12, 13, 17, 14, 18, 19 }, order { single, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -3435, 10, -3 }, { 26495, 10, -4 }, { 38158, 10, -4 }, { 37856, 10, -4 }, { -606, 10, -3 }, { 19634, 10, -4 }, { 4628, 10, -4 }, { -7533, 10, -4 }, { -20872, 10, -4 }, { 18213, 10, -4 }, { -23719, 10, -4 }, { 30151, 10, -4 }, { -37816, 10, -4 }, { -44786, 10, -4 }, { 4104, 10, -4 }, { 4149, 10, -4 }, { -1647, 10, -3 }, { -42602, 10, -4 }, { -5551, 10, -3 } }, y { { -10935, 10, -4 }, { 17614, 10, -4 }, { 2793, 10, -4 }, { 2497, 10, -4 }, { -1922, 10, -3 }, { -16777, 10, -4 }, { 2174, 10, -4 }, { -6995, 10, -4 }, { -735, 10, -4 }, { -4575, 10, -4 }, { 12451, 10, -4 }, { 4551, 10, -4 }, { 14518, 10, -4 }, { 2639, 10, -4 }, { 8311, 10, -4 }, { 8576, 10, -4 }, { 20484, 10, -4 }, { 24224, 10, -4 }, { 1282, 10, -4 } }, z { { 216, 10, -4 }, { 215, 10, -4 }, { -10707, 10, -4 }, { 11079, 10, -4 }, { 371, 10, -4 }, { -693, 10, -4 }, { -196, 10, -4 }, { 8, 10, -4 }, { -13, 10, -4 }, { -127, 10, -4 }, { -193, 10, -4 }, { 105, 10, -4 }, { -142, 10, -4 }, { 75, 10, -4 }, { -9258, 10, -4 }, { 8686, 10, -4 }, { -353, 10, -4 }, { -258, 10, -4 }, { 158, 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 "000015E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 163614, 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 { 2031, 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 { "10608611 8 18337951191072174421", "10980938 120 18336546023364013378", "11132069 177 18408038498906695445", "11543360 7 15625928872484044573", "12162725 195 18335138708667959473", "12932764 1 17417801855589696295", "13081056 2 18342741827405754701", "13380535 76 18410572898541043243", "14144814 61 18408884031611238273", "14325111 11 18410575059283697743", "14415576 193 18410298029445268340", "14897335 6 18411976953630946663", "15442244 35 18122907525347325642", "15536298 74 18342176613798950598", "15775835 57 18410014312590412053", "17802600 8 18410003347344168273", "18186145 218 18130796620203141521", "19050596 39 18334292071977265875", "20645477 56 18130784615748508768", "20645477 70 18058732390531016743", "21524375 3 18408319977893731675", "23048698 100 16732982028897724896", "23402539 116 18342164587958807941", "23402655 69 18272370845523749445", "23557571 272 18201452405983454167", "23559900 14 18272370845898263190", "3545911 37 18411984637395718679", "474 4 16807302542715418052", "4990 188 17988652869445335830", "5104073 3 18409729568848210490", "58051976 378 18343299258436899287", "69090 78 18272365391100010295", "7364860 26 18268146448804196034", "9709674 26 18411423925062957423" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2584, 10, -1 }, { 824, 10, -2 }, { 161, 10, -2 }, { 71, 10, -2 }, { 68, 10, -2 }, { 16, 10, -2 }, { -1, 10, -2 }, { -214, 10, -2 }, { -3, 10, -2 }, { -34, 10, -2 }, { 0, 10, 0 }, { 38, 10, -2 }, { -4, 10, -2 }, { 3, 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 { 527933, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1501, 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, 94, 88, 75, 91, 13, 28, 2, 40, 68, 36, 49, 92, 57, 56, 32, 33, 31, 83, 42, 59, 9, 78, 52, 24, 81, 6, 79, 37, 90, 65, 67, 48, 89, 30, 23, 62, 93, 70, 3, 85, 34, 41, 86, 84, 47, 25, 44, 76, 35, 69, 11, 82, 27, 50, 45, 8, 29, 53, 80, 21, 58, 10, 19, 15, 7, 71, 22, 14, 87, 43, 66, 54, 12, 63, 55, 17, 72, 16, 73, 46, 4, 26, 51, 38, 60, 77, 74, 20, 61, 64, 39, 18, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.08", "10 0.45", "11 -0.15", "12 1.08", "13 -0.15", "14 -0.11", "17 0.15", "18 0.15", "19 0.15", "2 -0.34", "3 -0.34", "4 -0.34", "5 -0.57", "6 -0.57", "7 0.12", "8 0.59", "9 -0.05" } }, { 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 { 4, 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 { "4", "1 5 acceptor", "1 6 acceptor", "1 7 anion", "5 1 9 11 13 14 rings" } } }, count { heavy-atom 14, 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 3 } } }