PC-Compounds ::= { { id { id cid 62046440 }, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, element { s, o, o, o, n, n, n, c, c, c, c, c, c, c, c, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 17, 20, 12, 13, 21, 8, 9, 12, 10, 13, 30, 15, 21, 34, 10, 22, 23, 11, 24, 25, 26, 27, 13, 28, 29, 14, 16, 18, 16, 17, 31, 19, 19, 32, 33, 21, 35, 36 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 44642, 10, -4 }, { -13269, 10, -4 }, { -41651, 10, -4 }, { 46894, 10, -4 }, { -22733, 10, -4 }, { -45435, 10, -4 }, { 28716, 10, -4 }, { -36361, 10, -4 }, { -21144, 10, -4 }, { -41328, 10, -4 }, { -22818, 10, -4 }, { -12172, 10, -4 }, { -37377, 10, -4 }, { 1518, 10, -4 }, { 21772, 10, -4 }, { 8733, 10, -4 }, { 2769, 10, -3 }, { 7343, 10, -4 }, { 20415, 10, -4 }, { 4575, 10, -3 }, { 40814, 10, -4 }, { -36541, 10, -4 }, { -42838, 10, -4 }, { -11276, 10, -4 }, { -28486, 10, -4 }, { -50181, 10, -4 }, { -33706, 10, -4 }, { -17971, 10, -4 }, { -18053, 10, -4 }, { -55166, 10, -4 }, { 4154, 10, -4 }, { 1836, 10, -4 }, { 24832, 10, -4 }, { 24499, 10, -4 }, { 39905, 10, -4 }, { 56221, 10, -4 } }, y { { -4962, 10, -4 }, { -25191, 10, -4 }, { 2813, 10, -3 }, { 22849, 10, -4 }, { -9829, 10, -4 }, { 1112, 10, -3 }, { 9538, 10, -4 }, { -11924, 10, -4 }, { 297, 10, -4 }, { 108, 10, -4 }, { 14424, 10, -4 }, { -16689, 10, -4 }, { 18514, 10, -4 }, { -13577, 10, -4 }, { -49, 10, -3 }, { -3555, 10, -4 }, { -7708, 10, -4 }, { -2069, 10, -3 }, { -17834, 10, -4 }, { 12401, 10, -4 }, { 15066, 10, -4 }, { -20729, 10, -4 }, { -14065, 10, -4 }, { -546, 10, -4 }, { -1843, 10, -4 }, { -2717, 10, -4 }, { 3786, 10, -4 }, { 21475, 10, -4 }, { 15636, 10, -4 }, { 13965, 10, -4 }, { 1927, 10, -4 }, { -28565, 10, -4 }, { -23656, 10, -4 }, { 12838, 10, -4 }, { 18469, 10, -4 }, { 15499, 10, -4 } }, z { { -11629, 10, -4 }, { 14146, 10, -4 }, { -11305, 10, -4 }, { 14251, 10, -4 }, { -818, 10, -4 }, { 3467, 10, -4 }, { 10483, 10, -4 }, { 4113, 10, -4 }, { -11349, 10, -4 }, { 12036, 10, -4 }, { -5844, 10, -4 }, { 5324, 10, -4 }, { -4887, 10, -4 }, { 1054, 10, -4 }, { 3444, 10, -4 }, { 7528, 10, -4 }, { -6987, 10, -4 }, { -9405, 10, -4 }, { -13365, 10, -4 }, { -712, 10, -3 }, { 6865, 10, -4 }, { 1062, 10, -3 }, { -4468, 10, -4 }, { -15955, 10, -4 }, { -19208, 10, -4 }, { 17829, 10, -4 }, { 1899, 10, -3 }, { -12709, 10, -4 }, { 3945, 10, -4 }, { 4059, 10, -4 }, { 15739, 10, -4 }, { -14485, 10, -4 }, { -21421, 10, -4 }, { 19126, 10, -4 }, { -14116, 10, -4 }, { -7845, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03B2C0E800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 588169, 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 { 40615, 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 { "10319926 262 18260543438152480442", "10498660 4 18336261245911113949", "10646746 165 18334297552387274950", "11595378 159 16950281788965776940", "12403259 415 18342463664181015292", "12596602 18 16081661078977969952", "12730499 353 18343312439728797955", "12788726 201 16302644318979429162", "13402501 40 18413108385223824505", "13944108 23 16968579586708932653", "13965767 371 17170102643312719461", "14251764 30 13469539241014522037", "14341114 328 16370731413235952941", "18186145 218 17917994988211781406", "19862831 5 15770061631118238006", "20645477 56 18411709797938161235", "20645477 70 17417826040904033342", "21033648 29 18334016072889022976", "23227448 37 18411136978482047485", "23557571 272 18190760788847826710", "23559900 14 18198906912048647718", "25 1 18131355197991015078", "3009799 131 18059579028234144566", "341906 21 17967251996386123853", "4028521 119 18341614785079770433", "495365 180 17846490431595982850", "5104073 3 18336268963835385787", "5281201 14 18272379680529732460", "5486654 36 8069756251006116013", "574716 61 15267055999318329320", "633830 44 16844749602354300458", "6442390 28 18334868194928323571", "7064713 232 18040719134414218365", "7808743 9 18114474443272316188" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40347, 10, -2 }, { 1027, 10, -2 }, { 264, 10, -2 }, { 135, 10, -2 }, { 81, 10, -2 }, { 5, 10, -1 }, { 4, 10, -2 }, { 692, 10, -2 }, { -2, 10, -2 }, { -62, 10, -2 }, { -5, 10, -2 }, { 31, 10, -2 }, { 6, 10, -2 }, { 238, 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 { 849865, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2259, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 41, 84, 60, 78, 67, 70, 71, 62, 73, 42, 49, 69, 31, 46, 65, 22, 74, 72, 79, 10, 82, 12, 64, 35, 44, 54, 33, 43, 50, 80, 15, 34, 61, 14, 75, 7, 48, 26, 59, 58, 51, 52, 32, 68, 81, 45, 83, 27, 39, 40, 20, 63, 18, 24, 76, 30, 36, 29, 38, 28, 11, 53, 37, 23, 25, 66, 17, 5, 21, 56, 55, 16, 57, 19, 9, 77, 47, 1, 8, 4, 13, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.33", "10 0.3", "11 0.06", "12 0.54", "13 0.57", "14 0.09", "15 0.12", "16 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.29", "21 0.57", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "4 -0.57", "5 -0.66", "6 -0.73", "7 -0.55", "8 0.3", "9 0.3" } }, { 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 { 38, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "6 1 7 15 17 20 21 rings", "6 14 15 16 17 18 19 rings", "7 5 6 8 9 10 11 13 rings" } } }, count { heavy-atom 21, 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 9 } } }