PC-Compound ::= { id { id cid 2578 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { cl, cl, o, o, n, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12 }, aid2 { 11, 12, 10, 7, 7, 8, 10, 9, 10, 17, 11, 13, 14, 12, 15, 16, 18, 19, 20, 21 }, order { single, single, double, double, 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 }, conformers { { x { { -42047, 10, -4 }, { 36917, 10, -4 }, { 3096, 10, -4 }, { -17696, 10, -4 }, { -7999, 10, -4 }, { 15576, 10, -4 }, { -6819, 10, -4 }, { -21299, 10, -4 }, { 28305, 10, -4 }, { 3521, 10, -4 }, { -258, 10, -2 }, { 34246, 10, -4 }, { -2848, 10, -3 }, { -21017, 10, -4 }, { 27062, 10, -4 }, { 35014, 10, -4 }, { 15756, 10, -4 }, { -2619, 10, -3 }, { -18951, 10, -4 }, { 43893, 10, -4 }, { 27588, 10, -4 } }, y { { 1429, 10, -3 }, { -4395, 10, -4 }, { 1577, 10, -3 }, { -24208, 10, -4 }, { -4041, 10, -4 }, { -3288, 10, -4 }, { -1862, 10, -3 }, { 1909, 10, -4 }, { 3241, 10, -4 }, { 366, 10, -3 }, { 7048, 10, -4 }, { 8634, 10, -4 }, { -5254, 10, -4 }, { 10312, 10, -4 }, { 11414, 10, -4 }, { -4145, 10, -4 }, { -13192, 10, -4 }, { -1043, 10, -4 }, { 14699, 10, -4 }, { 13418, 10, -4 }, { 15961, 10, -4 } }, z { { -8042, 10, -4 }, { -16893, 10, -4 }, { 8902, 10, -4 }, { -418, 10, -4 }, { 4257, 10, -4 }, { 5803, 10, -4 }, { 1353, 10, -4 }, { 4652, 10, -4 }, { 7855, 10, -4 }, { 6495, 10, -4 }, { -8919, 10, -4 }, { -5047, 10, -4 }, { 8813, 10, -4 }, { 11705, 10, -4 }, { 15042, 10, -4 }, { 1238, 10, -3 }, { 3668, 10, -4 }, { -16277, 10, -4 }, { -12708, 10, -4 }, { -3135, 10, -4 }, { -971, 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 "00000A1200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 129749, 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 { 10148, 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 { "10726558 24 18337954485211681861", "11127187 94 18200050519873004262", "11206711 2 18265888249473136215", "11769659 78 14333402333327389908", "12138202 97 18413106182021444887", "12932764 1 18187931728555190592", "13549 16 17418088776574525381", "15279308 100 18410565219213241201", "15775835 57 18040149608770569957", "18186145 218 18343580707533250545", "20201158 50 17703240537696356886", "20279233 1 17775566464095056810", "20645476 183 18041003946554039634", "20645477 56 18336545005551950104", "20645477 70 16988848280618088516", "20653085 51 17677065619424755388", "20711983 171 17603304851483297894", "20871999 31 18337959007543401246", "21293036 1 18341608218000986769", "22218785 32 18412262796599778335", "23526113 38 17489295404246319024", "23557571 272 18265898141067687956", "23559900 14 18272369785510768176", "2748010 2 18055626463255175896", "3248919 1 17775009015899841872", "81539 233 17896308113749775515", "9882013 296 10953753208895643158" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22401, 10, -2 }, { 704, 10, -2 }, { 174, 10, -2 }, { 123, 10, -2 }, { 8, 10, -2 }, { 112, 10, -2 }, { -37, 10, -2 }, { -274, 10, -2 }, { -345, 10, -2 }, { 125, 10, -2 }, { -4, 10, -2 }, { -84, 10, -2 }, { -17, 10, -2 }, { 61, 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 { 397475, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1469, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 57, 27, 74, 30, 77, 58, 40, 15, 32, 53, 81, 79, 50, 60, 43, 12, 69, 49, 55, 7, 47, 76, 80, 67, 5, 34, 21, 2, 51, 36, 3, 46, 24, 28, 52, 44, 11, 54, 33, 22, 64, 78, 82, 48, 70, 23, 45, 20, 9, 73, 56, 26, 65, 39, 6, 19, 37, 10, 72, 18, 59, 63, 62, 66, 61, 38, 83, 31, 41, 13, 17, 68, 35, 29, 16, 42, 75, 4, 71, 25, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 -0.29", "10 0.69", "11 0.29", "12 0.29", "17 0.37", "2 -0.29", "3 -0.57", "4 -0.16", "5 -0.18", "6 -0.73", "7 -0.02", "8 0.3", "9 0.3" } }, { 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 { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "2", "1 3 acceptor", "1 6 donor" } } }, count { heavy-atom 12, 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 2 } }