PC-Compounds ::= { { id { id cid 2468 }, 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 }, element { n, n, n, n, n, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9 }, aid2 { 8, 10, 10, 11, 10, 21, 22, 11, 23, 24, 11, 25, 26, 7, 8, 12, 13, 9, 14, 15, 16, 17, 18, 19, 20 }, order { single, double, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -3497, 10, -4 }, { 18576, 10, -4 }, { 11708, 10, -4 }, { 33991, 10, -4 }, { 20376, 10, -4 }, { -27829, 10, -4 }, { -28865, 10, -4 }, { -14718, 10, -4 }, { -41958, 10, -4 }, { 838, 10, -3 }, { 23836, 10, -4 }, { -36185, 10, -4 }, { -28738, 10, -4 }, { -20574, 10, -4 }, { -28157, 10, -4 }, { -13972, 10, -4 }, { -14872, 10, -4 }, { -42811, 10, -4 }, { -50532, 10, -4 }, { -42517, 10, -4 }, { 4738, 10, -4 }, { 21407, 10, -4 }, { 38154, 10, -4 }, { 37607, 10, -4 }, { 13043, 10, -4 }, { 25086, 10, -4 } }, y { { -5099, 10, -4 }, { -237, 10, -3 }, { -2108, 10, -3 }, { 14977, 10, -4 }, { 10653, 10, -4 }, { -5724, 10, -4 }, { 8622, 10, -4 }, { -12433, 10, -4 }, { 15127, 10, -4 }, { -9825, 10, -4 }, { 7152, 10, -4 }, { -11659, 10, -4 }, { -5674, 10, -4 }, { 14698, 10, -4 }, { 8643, 10, -4 }, { -1273, 10, -3 }, { -22738, 10, -4 }, { 15567, 10, -4 }, { 9549, 10, -4 }, { 25351, 10, -4 }, { -2693, 10, -3 }, { -23846, 10, -4 }, { 22387, 10, -4 }, { 13556, 10, -4 }, { 583, 10, -3 }, { 18234, 10, -4 } }, z { { -4042, 10, -4 }, { -7525, 10, -4 }, { 5274, 10, -4 }, { -5205, 10, -4 }, { 12613, 10, -4 }, { -2281, 10, -4 }, { 2945, 10, -4 }, { 1662, 10, -4 }, { -1242, 10, -4 }, { -1947, 10, -4 }, { -251, 10, -4 }, { 1619, 10, -4 }, { -13216, 10, -4 }, { -853, 10, -4 }, { 13884, 10, -4 }, { 12601, 10, -4 }, { -2086, 10, -4 }, { -12147, 10, -4 }, { 2658, 10, -4 }, { 2624, 10, -4 }, { 9737, 10, -4 }, { 6371, 10, -4 }, { 326, 10, -4 }, { -14573, 10, -4 }, { 17694, 10, -4 }, { 1743, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000009A400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 240027, 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 { 30548, 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 { "10149128 111 18334299802797345757", "12932764 1 17917429864968160471", "13618510 140 18410858746095115593", "14251710 61 9799684918257147413", "14390081 3 18342457058310323903", "14897335 6 18410569570400000031", "15775835 57 18412548695461472701", "170605 34 18411141329046521791", "177051 138 10665234752366144289", "18342897 96 18342457088264292943", "20767249 442 18407757023909035221", "20767249 462 18335135410302160797", "230 275 18411133628016984371", "305870 269 18334853918003084602", "3248919 1 17312829290274296111", "449060 62 18340772550831028621", "7364860 26 18270399356661343526" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20147, 10, -2 }, { 645, 10, -2 }, { 186, 10, -2 }, { 82, 10, -2 }, { 376, 10, -2 }, { 25, 10, -2 }, { 12, 10, -2 }, { -428, 10, -2 }, { -36, 10, -2 }, { -25, 10, -2 }, { 18, 10, -2 }, { -35, 10, -2 }, { -11, 10, -2 }, { -7, 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 { 376439, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1212, 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, 54, 34, 57, 55, 47, 50, 42, 21, 49, 5, 60, 35, 51, 46, 37, 48, 27, 28, 33, 41, 45, 52, 18, 58, 40, 38, 43, 62, 10, 24, 32, 17, 6, 8, 19, 16, 61, 36, 31, 12, 14, 23, 30, 56, 59, 9, 3, 22, 44, 4, 29, 13, 20, 63, 7, 11, 39, 26, 2, 15, 25, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.7", "10 0.71", "11 0.55", "2 -0.66", "21 0.4", "22 0.4", "23 0.4", "24 0.4", "25 0.4", "26 0.4", "3 -0.85", "4 -0.85", "5 -0.85", "8 0.25" } }, { 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 { 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 { "6", "1 3 donor", "1 4 donor", "1 5 donor", "1 9 hydrophobe", "4 1 2 3 10 cation", "4 2 4 5 11 cation" } } }, count { heavy-atom 11, 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 5 } } }