PC-Compounds ::= { { id { id cid 60258686 }, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, element { s, o, o, o, n, n, n, c, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26 }, aid2 { 2, 3, 5, 14, 13, 11, 12, 13, 17, 36, 22, 26, 9, 10, 13, 27, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 15, 16, 18, 37, 19, 38, 21, 22, 20, 39, 20, 40, 23, 24, 25, 41, 42, 43, 44, 26, 45, 46, 47, 48, 49 }, order { double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 36337, 10, -4 }, { 44889, 10, -4 }, { 39367, 10, -4 }, { -9135, 10, -4 }, { 20195, 10, -4 }, { -28361, 10, -4 }, { -42941, 10, -4 }, { -8342, 10, -4 }, { 2241, 10, -4 }, { -2439, 10, -4 }, { 15028, 10, -4 }, { 10366, 10, -4 }, { -15167, 10, -4 }, { 34772, 10, -4 }, { 31514, 10, -4 }, { 36764, 10, -4 }, { -37895, 10, -4 }, { 30249, 10, -4 }, { 35498, 10, -4 }, { 32242, 10, -4 }, { -50874, 10, -4 }, { -34457, 10, -4 }, { 30888, 10, -4 }, { -59892, 10, -4 }, { -55376, 10, -4 }, { -55469, 10, -4 }, { -15881, 10, -4 }, { -1783, 10, -4 }, { 4819, 10, -4 }, { -154, 10, -4 }, { -9733, 10, -4 }, { 1324, 10, -3 }, { 22416, 10, -4 }, { 14407, 10, -4 }, { 8123, 10, -4 }, { -31651, 10, -4 }, { 29886, 10, -4 }, { 39298, 10, -4 }, { 27714, 10, -4 }, { 37087, 10, -4 }, { -24712, 10, -4 }, { 40531, 10, -4 }, { 27438, 10, -4 }, { 23555, 10, -4 }, { -70099, 10, -4 }, { -54554, 10, -4 }, { -49402, 10, -4 }, { -6585, 10, -3 }, { -62113, 10, -4 } }, y { { 15059, 10, -4 }, { 19571, 10, -4 }, { 18241, 10, -4 }, { -1144, 10, -4 }, { 19754, 10, -4 }, { 9915, 10, -4 }, { -23975, 10, -4 }, { 22264, 10, -4 }, { 23369, 10, -4 }, { 24879, 10, -4 }, { 1565, 10, -3 }, { 16969, 10, -4 }, { 8901, 10, -4 }, { -2473, 10, -4 }, { -10045, 10, -4 }, { -8751, 10, -4 }, { -49, 10, -3 }, { -23895, 10, -4 }, { -22602, 10, -4 }, { -30175, 10, -4 }, { 186, 10, -3 }, { -13471, 10, -4 }, { -44986, 10, -4 }, { -8691, 10, -4 }, { 15569, 10, -4 }, { -21305, 10, -4 }, { 29987, 10, -4 }, { 19959, 10, -4 }, { 33971, 10, -4 }, { 35587, 10, -4 }, { 22592, 10, -4 }, { 4893, 10, -4 }, { 18079, 10, -4 }, { 20089, 10, -4 }, { 6268, 10, -4 }, { 19127, 10, -4 }, { -5365, 10, -4 }, { -306, 10, -3 }, { -29689, 10, -4 }, { -2738, 10, -3 }, { -16499, 10, -4 }, { -49794, 10, -4 }, { -479, 10, -2 }, { -48833, 10, -4 }, { -7263, 10, -4 }, { 22427, 10, -4 }, { 19367, 10, -4 }, { 15643, 10, -4 }, { -29871, 10, -4 } }, z { { -3612, 10, -4 }, { 7148, 10, -4 }, { -17396, 10, -4 }, { 927, 10, -3 }, { -252, 10, -4 }, { 1414, 10, -4 }, { 3119, 10, -4 }, { 5308, 10, -4 }, { 16301, 10, -4 }, { -856, 10, -3 }, { 13116, 10, -4 }, { -11108, 10, -4 }, { 5639, 10, -4 }, { -2294, 10, -4 }, { -13547, 10, -4 }, { 10001, 10, -4 }, { 378, 10, -4 }, { -12503, 10, -4 }, { 11044, 10, -4 }, { -208, 10, -4 }, { -4021, 10, -4 }, { 3798, 10, -4 }, { 906, 10, -4 }, { -4853, 10, -4 }, { -7886, 10, -4 }, { -1201, 10, -4 }, { 736, 10, -3 }, { 25917, 10, -4 }, { 17545, 10, -4 }, { -939, 10, -3 }, { -16421, 10, -4 }, { 1347, 10, -3 }, { 20833, 10, -4 }, { -2079, 10, -3 }, { -11607, 10, -4 }, { -1349, 10, -4 }, { -23214, 10, -4 }, { 189, 10, -2 }, { -21342, 10, -4 }, { 20675, 10, -4 }, { 7334, 10, -4 }, { -1014, 10, -4 }, { 10885, 10, -4 }, { -6264, 10, -4 }, { -8233, 10, -4 }, { 612, 10, -4 }, { -16241, 10, -4 }, { -11102, 10, -4 }, { -167, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0397797E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 589672, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, 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 { "11069576 57 18410015403686672894", "11595378 159 15195300715549653315", "11719270 70 18338792420905444920", "11796584 16 18343306955139794909", "12107183 9 17982460295710066361", "12596602 18 16629973251373352851", "13150687 139 17972339549491864756", "13533116 47 18272650160675066755", "13583140 156 17988074629783185573", "14251740 57 17989212529301223934", "14251751 18 18261383404241673579", "14251757 17 18041268868868885469", "14347332 77 18342733062316520119", "14429115 67 18341895147427660991", "14848178 5 18341043004657660323", "14863182 85 18337956817611278912", "14866123 147 17838338476394394921", "14910302 57 18187918453001462309", "15003188 105 18409731751103819246", "15183329 4 18408885110376263797", "15537594 2 18059861730695652711", "15664445 248 18114184180882786260", "17134984 74 18268142248716447647", "17349148 13 15841556314437829117", "17492 89 18268429040509235950", "19958102 18 18190732043417828677", "20567600 247 18271239551723675335", "20645477 70 18408885148213083848", "20775530 9 18049451344282925186", "21033648 29 14117523082559013129", "21279426 13 18337384930073572989", "21285901 2 17894905239443485221", "21315759 227 18042969972392774427", "21703447 108 17703221940325046257", "22224240 67 18200023092797804304", "23559900 14 18410290281086713864", "23572383 38 18408316683828025403", "239999 70 17917158311619377780", "25222932 49 17987794262432888039", "3004659 81 18334293145698068754", "3459 83 18267303128381843913", "345986 75 17560805407434576305", "3680242 22 18268719316264170595", "404807 78 17682129011883461762", "4340502 62 17987231308654536528", "444735 86 18122894589539657775", "460360 51 18338815437513715633", "46194498 28 17677331761547652493", "463206 1 18197780114113604643", "556388 4 18411703158013569738", "57527573 199 15824918804648561300", "59682541 52 18340187645452904407", "6433294 58 18411981381552649618", "8988823 20 17346299493311997473", "960060 61 18186526505139035621" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50637, 10, -2 }, { 1272, 10, -2 }, { 426, 10, -2 }, { 13, 10, -1 }, { 1661, 10, -2 }, { 315, 10, -2 }, { -5, 10, -2 }, { 646, 10, -2 }, { -204, 10, -2 }, { -388, 10, -2 }, { 13, 10, -2 }, { -107, 10, -2 }, { -44, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1063169, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 286, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 109, 33, 107, 120, 68, 93, 105, 110, 67, 48, 39, 90, 2, 37, 113, 114, 116, 32, 117, 53, 95, 119, 61, 27, 22, 41, 55, 31, 44, 91, 121, 36, 28, 102, 3, 100, 76, 112, 111, 13, 62, 63, 38, 4, 49, 115, 71, 83, 14, 103, 8, 25, 69, 85, 89, 15, 23, 16, 88, 79, 87, 94, 75, 52, 101, 118, 10, 92, 98, 54, 78, 56, 80, 77, 65, 106, 21, 97, 47, 70, 86, 24, 74, 82, 66, 104, 43, 29, 19, 40, 81, 20, 99, 18, 59, 46, 64, 73, 50, 108, 9, 51, 5, 6, 34, 57, 12, 96, 26, 72, 35, 58, 42, 17, 45, 7, 60, 30, 11, 84 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "32", "1 1.45", "11 0.36", "12 0.36", "13 0.57", "14 -0.01", "15 -0.15", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.14", "21 -0.14", "22 0.16", "23 0.14", "24 -0.15", "25 0.14", "26 0.16", "3 -0.65", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "45 0.15", "49 0.15", "5 -0.85", "6 -0.55", "7 -0.62", "8 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "6 14 15 16 18 19 20 rings", "6 5 8 9 10 11 12 rings", "6 7 17 21 22 24 26 rings" } } }, count { heavy-atom 26, 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 3 } } }