PC-Compounds ::= { { id { id cid 44202093 }, 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 }, element { f, f, f, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 24, 24, 24, 11, 6, 8, 10, 7, 25, 26, 11, 27, 28, 13, 29, 30, 10, 11, 12, 31, 14, 15, 16, 17, 19, 32, 20, 33, 21, 34, 22, 35, 19, 20, 24, 36, 37, 23, 38, 23, 39, 40 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -61055, 10, -4 }, { -51831, 10, -4 }, { -57559, 10, -4 }, { -492, 10, -3 }, { 23516, 10, -4 }, { 27709, 10, -4 }, { 16377, 10, -4 }, { 34063, 10, -4 }, { 324, 10, -4 }, { 10546, 10, -4 }, { 3266, 10, -4 }, { -1304, 10, -3 }, { 3937, 10, -3 }, { -1471, 10, -3 }, { -24042, 10, -4 }, { 50059, 10, -4 }, { 33604, 10, -4 }, { -38379, 10, -4 }, { -27379, 10, -4 }, { -3671, 10, -3 }, { 5498, 10, -3 }, { 38523, 10, -4 }, { 49213, 10, -4 }, { -51925, 10, -4 }, { 36523, 10, -4 }, { 30418, 10, -4 }, { 1482, 10, -3 }, { 18916, 10, -4 }, { 42218, 10, -4 }, { 30315, 10, -4 }, { 9131, 10, -4 }, { -6266, 10, -4 }, { -2292, 10, -3 }, { 5465, 10, -3 }, { 25305, 10, -4 }, { -28467, 10, -4 }, { -45221, 10, -4 }, { 63304, 10, -4 }, { 3404, 10, -3 }, { 53046, 10, -4 } }, y { { 4331, 10, -4 }, { 23913, 10, -4 }, { 12619, 10, -4 }, { -3084, 10, -3 }, { -11957, 10, -4 }, { -22604, 10, -4 }, { -32603, 10, -4 }, { -4733, 10, -4 }, { -12717, 10, -4 }, { -7179, 10, -4 }, { -25689, 10, -4 }, { -6561, 10, -4 }, { 641, 10, -3 }, { 6308, 10, -4 }, { -13599, 10, -4 }, { 4069, 10, -4 }, { 19091, 10, -4 }, { 5102, 10, -4 }, { 1214, 10, -3 }, { -7767, 10, -4 }, { 1441, 10, -3 }, { 29432, 10, -4 }, { 2709, 10, -3 }, { 11335, 10, -4 }, { -2786, 10, -3 }, { -18207, 10, -4 }, { -38526, 10, -4 }, { -39454, 10, -4 }, { -11513, 10, -4 }, { -701, 10, -4 }, { 1934, 10, -4 }, { 11934, 10, -4 }, { -23623, 10, -4 }, { -576, 10, -3 }, { 21086, 10, -4 }, { 22169, 10, -4 }, { -13323, 10, -4 }, { 12588, 10, -4 }, { 39308, 10, -4 }, { 35143, 10, -4 } }, z { { -7477, 10, -4 }, { -5417, 10, -4 }, { 12258, 10, -4 }, { -13758, 10, -4 }, { 8128, 10, -4 }, { -966, 10, -4 }, { -2902, 10, -4 }, { 15085, 10, -4 }, { 747, 10, -4 }, { 7478, 10, -4 }, { -6164, 10, -4 }, { 533, 10, -4 }, { 6498, 10, -4 }, { -4585, 10, -4 }, { 5433, 10, -4 }, { -2153, 10, -4 }, { 7185, 10, -4 }, { 103, 10, -4 }, { -4799, 10, -4 }, { 5219, 10, -4 }, { -10118, 10, -4 }, { -78, 10, -3 }, { -943, 10, -3 }, { -118, 10, -4 }, { 2883, 10, -4 }, { -10645, 10, -4 }, { 6191, 10, -4 }, { -11061, 10, -4 }, { 17918, 10, -4 }, { 24588, 10, -4 }, { 13208, 10, -4 }, { -8497, 10, -4 }, { 9493, 10, -4 }, { -2779, 10, -4 }, { 13909, 10, -4 }, { -8835, 10, -4 }, { 9068, 10, -4 }, { -16852, 10, -4 }, { -239, 10, -4 }, { -15629, 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 "02A2786D00000001" }, { 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 { 567534, 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 { 25373, 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 { "10411042 1 17690561888691844194", "10483366 6 18268446659503918686", "11720765 8 17988093210444691652", "11796584 16 11239457959620210082", "12173636 292 18052810631805429894", "12403259 118 18263630905125593778", "12422481 6 17530960280705659933", "12596602 18 15213021552733528705", "12730499 353 18410019822854436418", "12788726 201 17834100219504251402", "12895836 83 18267868466126169808", "12895837 130 17829618606363030516", "13583140 156 17315328381040408986", "14142895 15 18409443697112495517", "14251751 18 10735883854475503384", "14251764 75 18265342883322105168", "14341114 328 17385437760906634064", "14528608 73 18341608248081406805", "1454969 45 18268709584211396527", "14774955 27 18408036321036393189", "14790565 3 18339363066691440493", "14840074 17 18113898303332079805", "14848178 5 10159712269709712512", "15142526 21 17750232676677351784", "151778 21 18410570691444298130", "15342168 16 18411133640991706607", "15575132 122 18266459991419759015", "15961568 22 18040999526932686877", "1601671 61 18408885139971594808", "17834072 32 18410572928942937202", "17844677 252 18196373620209764201", "17980427 23 17968381242679282023", "18222031 100 11891334214514935762", "18335252 114 18410569557673243628", "18785283 64 18265893562511523450", "20465049 17 18409459076968174590", "20567600 9 18271253720398830672", "21033648 29 18269552913507987608", "21315764 119 13254802309211520689", "21756936 100 17824543209169850400", "21864079 5 18192142914303819024", "22620623 9 16915086559099810062", "23227448 37 18267868478879086118", "23559900 14 18269267963465033699", "245318 6 17678474158107816364", "2637199 183 18261959652241907960", "2838139 119 18335413573621527460", "3298306 158 18343018912862507460", "345986 75 12179844961747410879", "3472631 163 18339082704575262876", "397830 11 18188790374903002313", "474 4 18411698768377528498", "5104073 3 18113623361374750571", "633830 44 18334569131617527906", "7808743 9 18265333005218304744", "9999458 23 18262519191723102382" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46124, 10, -2 }, { 1321, 10, -2 }, { 353, 10, -2 }, { 107, 10, -2 }, { 8, 10, 0 }, { 112, 10, -2 }, { 8, 10, -2 }, { -1232, 10, -2 }, { -76, 10, -2 }, { -219, 10, -2 }, { -99, 10, -2 }, { -44, 10, -2 }, { 8, 10, -2 }, { -55, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1000602, 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 { 2533, 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, 2, 8, 7, 9, 5, 4, 3, 6 } } } } }, 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 { "34", "1 -0.34", "10 -0.05", "11 0.49", "12 0.03", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 1.16", "3 -0.34", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.84", "6 0.37", "7 0.06", "8 0.51", "9 -0.01" } }, { 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 { 46, 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 { "5", "1 4 acceptor", "1 5 cation", "6 12 14 15 18 19 20 rings", "6 13 16 17 21 22 23 rings", "6 5 6 7 9 10 11 rings" } } }, count { heavy-atom 24, 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 } } }