PC-Compounds ::= { { id { id cid 9794218 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { s, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 14 }, aid2 { 4, 6, 4, 5, 10, 14, 7, 6, 12, 15, 16, 17, 18, 9, 10, 13, 11, 19, 20, 14, 21, 13, 22 }, order { single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, triple, 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 }, conformers { { x { { 43626, 10, -4 }, { 27221, 10, -4 }, { -40876, 10, -4 }, { 39968, 10, -4 }, { 19793, 10, -4 }, { 2682, 10, -3 }, { 5107, 10, -3 }, { -20742, 10, -4 }, { -2833, 10, -3 }, { -27435, 10, -4 }, { -42184, 10, -4 }, { 5506, 10, -4 }, { -6517, 10, -4 }, { -47919, 10, -4 }, { 2313, 10, -3 }, { 57329, 10, -4 }, { 47173, 10, -4 }, { 57356, 10, -4 }, { -23592, 10, -4 }, { -22092, 10, -4 }, { -48301, 10, -4 }, { -58683, 10, -4 } }, y { { -10602, 10, -4 }, { 7585, 10, -4 }, { 11502, 10, -4 }, { 4673, 10, -4 }, { -2987, 10, -4 }, { -13735, 10, -4 }, { 1359, 10, -3 }, { -339, 10, -4 }, { -9831, 10, -4 }, { 10042, 10, -4 }, { -867, 10, -3 }, { -2049, 10, -4 }, { -1262, 10, -4 }, { 2084, 10, -4 }, { -23001, 10, -4 }, { 16186, 10, -4 }, { 22913, 10, -4 }, { 8861, 10, -4 }, { -18183, 10, -4 }, { 17775, 10, -4 }, { -15952, 10, -4 }, { 3443, 10, -4 } }, z { { -4812, 10, -4 }, { 3457, 10, -4 }, { -6208, 10, -4 }, { 2102, 10, -4 }, { -1298, 10, -4 }, { -6176, 10, -4 }, { 6112, 10, -4 }, { 3, 10, -3 }, { 6786, 10, -4 }, { -6249, 10, -4 }, { 7053, 10, -4 }, { -827, 10, -4 }, { -432, 10, -4 }, { 46, 10, -3 }, { -10352, 10, -4 }, { -2486, 10, -4 }, { 10331, 10, -4 }, { 13727, 10, -4 }, { 11883, 10, -4 }, { -11694, 10, -4 }, { 12256, 10, -4 }, { 37, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009572AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 175779, 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 18260544511762298877", "10680689 15 18186527596466910587", "10912923 1 16702302351621353251", "11128504 68 15123508151079641536", "11287383 113 18410856581394266026", "11471102 20 18131632279574475242", "12236239 1 16200434662890132331", "13081056 2 18411419496961685604", "13237642 15 18336549403497851466", "13675066 3 18335704957140433406", "13760787 5 17203611471381365246", "13955234 65 17989205928801678802", "14123238 8 18410575106143190167", "15242439 84 18336549326183269118", "15375358 24 18408886239156116442", "17834072 33 17489300923184484990", "17844677 252 18342747290467154608", "18186145 218 18339369577893172090", "19026448 4 18409169896012987310", "1986462 14 18113622257373105863", "200 152 17775564230559094963", "20279233 1 18408610253126511011", "204376 136 17846779624096350142", "20645477 56 18409164441330564389", "20645477 70 18059576837131066518", "21065201 7 17822010878391499242", "22485316 2 18410292510259506827", "22854114 59 18412545426885696530", "23048698 100 17704076179101889666", "23402539 116 17822003242314180287", "23402655 69 17917711301321482708", "23557571 272 18041849406407403069", "23559900 14 18261394399722130062", "23590187 198 15357688687129894784", "26918003 58 18341895177661464650", "300161 21 16343697725217477784", "3268164 11 17531238461885338583", "3545911 37 18342460365540526420", "42 15 17313098631815161674", "4214541 1 18334859385643891997", "42788 4 18411419509598492146", "449060 50 18342739645662426308", "5104073 3 18335703797462217643", "522135 26 17775287149560814070", "542803 24 16343706529779134867", "573450 72 16950273005820810641", "77779 3 18410295795830107143", "90127 26 18340776961345437480" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 282, 10, 0 }, { 1194, 10, -2 }, { 131, 10, -2 }, { 82, 10, -2 }, { 79, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { 166, 10, -2 }, { 85, 10, -2 }, { 76, 10, -2 }, { -3, 10, -2 }, { -13, 10, -2 }, { -1, 10, -2 }, { 134, 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 { 588568, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1607, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.08", "10 0.16", "11 -0.15", "12 -0.02", "13 -0.07", "14 0.16", "15 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "3 -0.62", "4 0.2", "5 0.25", "6 -0.11", "7 0.18", "8 0.07", "9 -0.15" } }, { 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 { 0, 10, 0 } }, { 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 { "4", "1 2 acceptor", "1 3 acceptor", "5 1 2 4 5 6 rings", "6 3 8 9 10 11 14 rings" } } }, count { heavy-atom 14, 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 } } }