PC-Compound ::= { id { id cid 783686 }, 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, 40, 41 }, element { o, o, n, n, c, 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, 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, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 11, 17, 11, 5, 6, 9, 7, 8, 11, 7, 20, 21, 8, 22, 23, 24, 25, 26, 27, 10, 28, 29, 12, 13, 14, 30, 15, 31, 16, 18, 16, 32, 33, 19, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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, 40, 41 }, conformers { { x { { 39711, 10, -4 }, { 45281, 10, -4 }, { -4552, 10, -4 }, { 23117, 10, -4 }, { 59, 10, -3 }, { 5742, 10, -4 }, { 12999, 10, -4 }, { 18228, 10, -4 }, { -1661, 10, -3 }, { -27588, 10, -4 }, { 36755, 10, -4 }, { -30368, 10, -4 }, { -34782, 10, -4 }, { -40546, 10, -4 }, { -44958, 10, -4 }, { -4784, 10, -3 }, { 53518, 10, -4 }, { -43636, 10, -4 }, { 54939, 10, -4 }, { -6698, 10, -4 }, { 3142, 10, -4 }, { 8454, 10, -4 }, { 1911, 10, -4 }, { 16996, 10, -4 }, { 10426, 10, -4 }, { 15983, 10, -4 }, { 26019, 10, -4 }, { -20467, 10, -4 }, { -14303, 10, -4 }, { -24846, 10, -4 }, { -32645, 10, -4 }, { -50642, 10, -4 }, { -55807, 10, -4 }, { 59386, 10, -4 }, { 57089, 10, -4 }, { -50715, 10, -4 }, { -34551, 10, -4 }, { -47998, 10, -4 }, { 65387, 10, -4 }, { 48972, 10, -4 }, { 51232, 10, -4 } }, y { { 9719, 10, -4 }, { -12239, 10, -4 }, { -12184, 10, -4 }, { -549, 10, -3 }, { 463, 10, -4 }, { -22664, 10, -4 }, { 5085, 10, -4 }, { -18534, 10, -4 }, { -16343, 10, -4 }, { -6095, 10, -4 }, { -3387, 10, -4 }, { -324, 10, -4 }, { -2571, 10, -4 }, { 9163, 10, -4 }, { 6916, 10, -4 }, { 12783, 10, -4 }, { 12726, 10, -4 }, { 15431, 10, -4 }, { 27543, 10, -4 }, { 8603, 10, -4 }, { -734, 10, -4 }, { -24713, 10, -4 }, { -31992, 10, -4 }, { 14138, 10, -4 }, { 7582, 10, -4 }, { -17707, 10, -4 }, { -26143, 10, -4 }, { -25694, 10, -4 }, { -18367, 10, -4 }, { -3199, 10, -4 }, { -7077, 10, -4 }, { 9729, 10, -4 }, { 20147, 10, -4 }, { 10031, 10, -4 }, { 6996, 10, -4 }, { 9201, 10, -4 }, { 16651, 10, -4 }, { 25399, 10, -4 }, { 30198, 10, -4 }, { 30427, 10, -4 }, { 33412, 10, -4 } }, z { { -896, 10, -4 }, { 2185, 10, -4 }, { 1259, 10, -4 }, { 395, 10, -3 }, { -4209, 10, -4 }, { 551, 10, -4 }, { 3442, 10, -4 }, { 8338, 10, -4 }, { -5893, 10, -4 }, { -4813, 10, -4 }, { 1769, 10, -4 }, { 75, 10, -2 }, { -16148, 10, -4 }, { 8497, 10, -4 }, { -15151, 10, -4 }, { -2829, 10, -4 }, { -3232, 10, -4 }, { 21674, 10, -4 }, { -5992, 10, -4 }, { -3538, 10, -4 }, { -14828, 10, -4 }, { -9892, 10, -4 }, { 4858, 10, -4 }, { -1217, 10, -4 }, { 13809, 10, -4 }, { 19043, 10, -4 }, { 7211, 10, -4 }, { -1626, 10, -4 }, { -1644, 10, -3 }, { 16411, 10, -4 }, { -25798, 10, -4 }, { -23968, 10, -4 }, { -2182, 10, -4 }, { 562, 10, -3 }, { -11861, 10, -4 }, { 27229, 10, -4 }, { 27669, 10, -4 }, { 2041, 10, -3 }, { -7826, 10, -4 }, { -14709, 10, -4 }, { 2477, 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 "000BF54600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 377463, 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 { "10014705 185 18260821626930381767", "10803635 8 15267345110820654348", "11046707 91 11963397353629955571", "11089746 13 17846492665158461424", "11796584 16 13686293556550147942", "12236239 1 18201433650035170191", "12390115 104 18263657310600255854", "12403259 118 16515684476332009823", "12523318 42 14923948972518821401", "12596602 18 18335146384280855409", "13544653 18 10087641515638918498", "13583140 156 14635414061394150838", "13675066 3 17167864136248754551", "14790565 3 18410579491727357728", "14848178 96 18339354288210940808", "15081414 286 18260837007746793916", "15163728 17 17775019967623289727", "15183329 4 18343587322394381198", "15239154 128 18333730230167708908", "17857418 61 8142089736695514904", "17870717 6 15195567914144632061", "18222031 100 9799694762337552774", "18785283 64 15937556920583905004", "18927931 339 8574447438247239312", "19377110 9 12179853831324115334", "19784866 34 18333728039834718490", "200 152 9295280643331523887", "20325693 3 16343701037228054861", "204376 136 18335137592061170371", "20612939 158 18410852127687506742", "20621476 91 15213588965152403753", "22393880 68 14189571910305017125", "23402539 116 17060050406874336235", "23402655 69 18343580772374212110", "23557571 272 15267052637054956643", "23559900 14 12895065224074544318", "293599 30 18335985354570865788", "312425 54 14346062110505417712", "34797466 226 15410603839525861528", "350125 39 18265053720590733387", "4259306 186 11312063144903493176", "474 4 18340202999433797691", "5104073 3 18114739438865642410", "5281201 14 14692277469809099827", "543368 44 18271805782262120305", "6034566 193 17680730399339516044", "633830 44 18343027653137052158", "76465 3 8574713481438032258", "90127 26 17749104448449659452" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36931, 10, -2 }, { 1272, 10, -2 }, { 225, 10, -2 }, { 133, 10, -2 }, { 868, 10, -2 }, { 15, 10, -2 }, { 18, 10, -2 }, { 94, 10, -1 }, { -98, 10, -2 }, { 224, 10, -2 }, { 12, 10, -2 }, { -221, 10, -2 }, { 43, 10, -2 }, { -174, 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 { 756621, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2139, 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, 36, 17, 49, 59, 15, 6, 42, 48, 25, 19, 44, 21, 39, 22, 35, 5, 50, 23, 14, 64, 26, 55, 53, 8, 45, 65, 11, 67, 69, 63, 58, 66, 24, 40, 41, 3, 10, 43, 52, 18, 70, 54, 16, 28, 13, 32, 31, 46, 37, 38, 27, 60, 61, 30, 62, 9, 33, 7, 34, 29, 12, 4, 68, 56, 47, 2, 20, 51, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 -0.43", "10 -0.14", "11 0.78", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.28", "18 0.14", "2 -0.57", "3 -0.81", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.66", "5 0.27", "6 0.27", "7 0.3", "8 0.3", "9 0.41" } }, { 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 { 62, 10, -1 } }, { 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 { "4", "1 2 acceptor", "1 3 cation", "6 10 12 13 14 15 16 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 19, 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 } }