PC-Compounds ::= { { id { id cid 8193 }, 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, 37, 38, 39 }, element { o, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13 }, aid2 { 12, 39, 3, 4, 14, 15, 5, 16, 17, 6, 18, 19, 7, 20, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -75285, 10, -4 }, { -326, 10, -4 }, { 12648, 10, -4 }, { -12936, 10, -4 }, { 25652, 10, -4 }, { -25903, 10, -4 }, { 38252, 10, -4 }, { -38521, 10, -4 }, { 51227, 10, -4 }, { -51167, 10, -4 }, { 6383, 10, -3 }, { -63888, 10, -4 }, { 76418, 10, -4 }, { -47, 10, -3 }, { -393, 10, -4 }, { 12847, 10, -4 }, { 12432, 10, -4 }, { -12803, 10, -4 }, { -12814, 10, -4 }, { 25738, 10, -4 }, { 25804, 10, -4 }, { -26078, 10, -4 }, { -25939, 10, -4 }, { 37869, 10, -4 }, { 38364, 10, -4 }, { -38663, 10, -4 }, { -38356, 10, -4 }, { 51007, 10, -4 }, { 51663, 10, -4 }, { -5129, 10, -3 }, { -51137, 10, -4 }, { 63759, 10, -4 }, { 63973, 10, -4 }, { -64302, 10, -4 }, { -64322, 10, -4 }, { 76925, 10, -4 }, { 85316, 10, -4 }, { 76714, 10, -4 }, { -83124, 10, -4 } }, y { { 3835, 10, -4 }, { 4287, 10, -4 }, { -3869, 10, -4 }, { -4382, 10, -4 }, { 4227, 10, -4 }, { 3775, 10, -4 }, { -4451, 10, -4 }, { -4891, 10, -4 }, { 3694, 10, -4 }, { 3748, 10, -4 }, { -4932, 10, -4 }, { -4636, 10, -4 }, { 3596, 10, -4 }, { 10638, 10, -4 }, { 11013, 10, -4 }, { -10198, 10, -4 }, { -10699, 10, -4 }, { -10648, 10, -4 }, { -1119, 10, -3 }, { 10229, 10, -4 }, { 11283, 10, -4 }, { 1049, 10, -3 }, { 10141, 10, -4 }, { -10823, 10, -4 }, { -1116, 10, -3 }, { -11091, 10, -4 }, { -1169, 10, -3 }, { 10524, 10, -4 }, { 9951, 10, -4 }, { 10776, 10, -4 }, { 9942, 10, -4 }, { -10776, 10, -4 }, { -12052, 10, -4 }, { -11331, 10, -4 }, { -10655, 10, -4 }, { 9291, 10, -4 }, { -275, 10, -3 }, { 10657, 10, -4 }, { -1916, 10, -4 } }, z { { -391, 10, -4 }, { 54, 10, -4 }, { 172, 10, -4 }, { 354, 10, -4 }, { 781, 10, -4 }, { 109, 10, -4 }, { 271, 10, -4 }, { 162, 10, -4 }, { -9, 10, -4 }, { -373, 10, -4 }, { -788, 10, -4 }, { -68, 10, -4 }, { -275, 10, -4 }, { -8887, 10, -4 }, { 8718, 10, -4 }, { -8792, 10, -4 }, { 876, 10, -3 }, { 9357, 10, -4 }, { -8246, 10, -4 }, { 9959, 10, -4 }, { -7616, 10, -4 }, { 8782, 10, -4 }, { -8827, 10, -4 }, { -8651, 10, -4 }, { 8949, 10, -4 }, { 9205, 10, -4 }, { -844, 10, -3 }, { -8593, 10, -4 }, { 8993, 10, -4 }, { 8052, 10, -4 }, { -943, 10, -3 }, { -10059, 10, -4 }, { 7545, 10, -4 }, { -872, 10, -3 }, { 9067, 10, -4 }, { 906, 10, -3 }, { -869, 10, -4 }, { -8635, 10, -4 }, { -182, 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 "0000200100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -22519, 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 { 15223, 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 { "11315181 36 18060705013644395315", "12091667 2 18334576846169296195", "13533116 47 16805591543914140864", "14123256 10 18410292505885047946", "14251764 18 18343303651972054776", "14251764 46 18410575084663085411", "17834076 25 18410293609686374758", "18006028 8 17632577149597434641", "20281389 69 18113334211112522924", "20621476 8 18260266317554922942", "22224240 67 15285358444462908016", "23402539 116 18060414733478325565", "23521765 1 18341895194651208642", "33684 2 18334574638028650370", "42788 4 18410573989446444424", "8209 1 18410855464428416852" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26166, 10, -2 }, { 2252, 10, -2 }, { 79, 10, -2 }, { 61, 10, -2 }, { 1, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { -73, 10, -2 }, { 52, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 }, { 0, 10, 0 }, { 3, 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 { 461372, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1716, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 232, 32, 905, 453, 251, 500, 53, 903, 529, 870, 318, 207, 2, 155, 137, 662, 15, 237, 209, 61, 466, 835, 338, 3, 203, 136, 175, 30, 26, 915, 256, 738, 741, 511, 906, 471, 197, 783, 710, 326, 208, 28, 65, 815, 14, 35, 192, 893, 849, 98, 554, 909, 588, 226, 266, 646, 803, 22, 216, 839, 45, 669, 593, 544, 146, 96, 691, 79, 795, 768, 135, 181, 234, 48, 608, 411, 132, 468, 730, 498, 72, 288, 244, 168, 277, 224, 445, 756, 80, 291, 204, 736, 376, 882, 681, 536, 470, 103, 639, 782, 113, 105, 895, 731, 195, 91, 868, 521, 576, 202, 6, 507, 875, 13, 603, 568, 798, 95, 120, 25, 528, 907, 382, 422, 75, 139, 272, 397, 88, 435, 801, 664, 694, 615, 378, 520, 638, 324 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 -0.68", "12 0.28", "39 0.4" } }, { 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 { 1, 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 { "3", "1 1 acceptor", "1 1 donor", "1 13 hydrophobe" } } }, count { heavy-atom 13, 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 1 } } }