PC-Compounds ::= { { id { id cid 7710 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11 }, aid2 { 3, 9, 9, 4, 5, 12, 6, 13, 14, 7, 15, 16, 8, 17, 18, 9, 19, 20, 10, 21, 22, 11, 23, 24, 25, 26, 27 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 12, parity any, 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, 22, 23, 24, 25, 26, 27 }, conformers { { x { { 13757, 10, -4 }, { 33823, 10, -4 }, { 9736, 10, -4 }, { -3843, 10, -4 }, { 20786, 10, -4 }, { -1462, 10, -3 }, { 33001, 10, -4 }, { -28227, 10, -4 }, { 27341, 10, -4 }, { -39074, 10, -4 }, { -52679, 10, -4 }, { 9269, 10, -4 }, { -6578, 10, -4 }, { -3402, 10, -4 }, { 19378, 10, -4 }, { 21477, 10, -4 }, { -15325, 10, -4 }, { -11898, 10, -4 }, { 40631, 10, -4 }, { 37131, 10, -4 }, { -27585, 10, -4 }, { -30961, 10, -4 }, { -39645, 10, -4 }, { -3652, 10, -3 }, { -52545, 10, -4 }, { -60281, 10, -4 }, { -55676, 10, -4 } }, y { { -6849, 10, -4 }, { -17463, 10, -4 }, { 6612, 10, -4 }, { 9373, 10, -4 }, { 15158, 10, -4 }, { 264, 10, -4 }, { 6591, 10, -4 }, { 2847, 10, -4 }, { -7259, 10, -4 }, { -6025, 10, -4 }, { -325, 10, -3 }, { 7698, 10, -4 }, { 19871, 10, -4 }, { 7675, 10, -4 }, { 16609, 10, -4 }, { 25023, 10, -4 }, { 194, 10, -3 }, { -10257, 10, -4 }, { 8326, 10, -4 }, { 802, 10, -3 }, { 98, 10, -3 }, { 1339, 10, -3 }, { -431, 10, -3 }, { -16581, 10, -4 }, { -5162, 10, -4 }, { -9709, 10, -4 }, { 7154, 10, -4 } }, z { { -1087, 10, -4 }, { 2261, 10, -4 }, { -3974, 10, -4 }, { 2198, 10, -4 }, { 1817, 10, -4 }, { -3675, 10, -4 }, { -507, 10, -4 }, { 2815, 10, -4 }, { 539, 10, -4 }, { -329, 10, -3 }, { 2903, 10, -4 }, { -14884, 10, -4 }, { 612, 10, -4 }, { 13032, 10, -4 }, { 12603, 10, -4 }, { -2852, 10, -4 }, { -14492, 10, -4 }, { -2211, 10, -4 }, { 7114, 10, -4 }, { -10533, 10, -4 }, { 13604, 10, -4 }, { 1517, 10, -4 }, { -14102, 10, -4 }, { -1808, 10, -4 }, { 13681, 10, -4 }, { -1599, 10, -4 }, { 1293, 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 "00001E1E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 31522, 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 { 20297, 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 18059859493286716269", "11987891 38 18408887360633106651", "12932764 1 17774992514176898765", "14251717 144 18409728460810282019", "14252887 29 18412268328354138034", "14325111 11 18411136939721814037", "15477762 27 18334014999389603748", "177051 138 18343022168331582303", "18186145 218 17530960276795495265", "20201158 50 18260832604698050227", "20279233 1 17386009489556910969", "20645477 70 18408882919389184711", "20871998 22 18128821828996123614", "21119208 17 11963385245784851729", "21501925 9 18411692171608318664", "22485316 2 18411979191646225703", "23402655 69 18410853265779928805", "4047638 21 10303813189693026164", "42 15 18411140229919762449", "522135 26 18408887347384058493", "581208 293 18335416906684798104", "94968 8 18261114045684365386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 888, 10, -2 }, { 132, 10, -2 }, { 67, 10, -2 }, { 101, 10, -1 }, { 16, 10, -2 }, { -1, 10, -2 }, { 225, 10, -2 }, { 65, 10, -2 }, { -143, 10, -2 }, { 9, 10, -2 }, { 12, 10, -2 }, { -2, 10, -2 }, { -17, 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 { 414231, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1327, 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, 60, 27, 56, 8, 48, 25, 59, 16, 2, 47, 49, 23, 57, 20, 54, 6, 15, 44, 10, 61, 26, 4, 5, 55, 36, 35, 52, 3, 11, 53, 50, 39, 17, 62, 33, 42, 22, 58, 34, 43, 32, 28, 18, 14, 45, 37, 40, 46, 29, 30, 12, 21, 13, 38, 41, 31, 7, 51, 19, 9, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.43", "2 -0.57", "3 0.28", "7 0.06", "9 0.66" } }, { 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 { 48, 10, -1 } }, { 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 11 hydrophobe", "1 2 acceptor", "4 4 6 8 10 hydrophobe", "5 1 3 5 7 9 rings" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }