PC-Compounds ::= { { id { id cid 60324098 }, 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 }, element { s, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 5, 6, 20, 25, 22, 8, 12, 15, 15, 19, 37, 9, 10, 26, 11, 27, 28, 11, 29, 30, 31, 32, 13, 14, 15, 16, 17, 33, 18, 34, 18, 35, 36, 21, 22, 21, 23, 38, 24, 24, 39, 40, 41, 42, 43 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, double, 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 }, conformers { { x { { -44987, 10, -4 }, { -11672, 10, -4 }, { 28006, 10, -4 }, { 333, 10, -3 }, { -3873, 10, -3 }, { -58735, 10, -4 }, { 298, 10, -4 }, { 32061, 10, -4 }, { 25638, 10, -4 }, { 2518, 10, -3 }, { 25261, 10, -4 }, { 31638, 10, -4 }, { 2201, 10, -3 }, { 45191, 10, -4 }, { 7809, 10, -4 }, { 25934, 10, -4 }, { 49116, 10, -4 }, { 39487, 10, -4 }, { -13519, 10, -4 }, { -35056, 10, -4 }, { -21448, 10, -4 }, { -19197, 10, -4 }, { -40735, 10, -4 }, { -32805, 10, -4 }, { -44075, 10, -4 }, { 43001, 10, -4 }, { 31832, 10, -4 }, { 15747, 10, -4 }, { 15137, 10, -4 }, { 30999, 10, -4 }, { 34279, 10, -4 }, { 16449, 10, -4 }, { 52826, 10, -4 }, { 1856, 10, -3 }, { 59669, 10, -4 }, { 42544, 10, -4 }, { 5286, 10, -4 }, { -17562, 10, -4 }, { -51293, 10, -4 }, { -37218, 10, -4 }, { -50168, 10, -4 }, { -47983, 10, -4 }, { -33677, 10, -4 } }, y { { 7796, 10, -4 }, { -21771, 10, -4 }, { 13262, 10, -4 }, { 2, 10, -3 }, { 7248, 10, -4 }, { 3294, 10, -4 }, { -11502, 10, -4 }, { 21809, 10, -4 }, { 35833, 10, -4 }, { 1916, 10, -3 }, { 34438, 10, -4 }, { 126, 10, -4 }, { -9965, 10, -4 }, { -3166, 10, -4 }, { -6746, 10, -4 }, { -2335, 10, -3 }, { -16552, 10, -4 }, { -26643, 10, -4 }, { -9743, 10, -4 }, { -983, 10, -4 }, { -2729, 10, -4 }, { -15013, 10, -4 }, { -6251, 10, -4 }, { -13266, 10, -4 }, { 24697, 10, -4 }, { 22459, 10, -4 }, { 43998, 10, -4 }, { 36356, 10, -4 }, { 1484, 10, -3 }, { 13393, 10, -4 }, { 3815, 10, -3 }, { 38595, 10, -4 }, { 4562, 10, -4 }, { -31337, 10, -4 }, { -19118, 10, -4 }, { -37065, 10, -4 }, { -16775, 10, -4 }, { 1588, 10, -4 }, { -4953, 10, -4 }, { -17355, 10, -4 }, { 30768, 10, -4 }, { 25355, 10, -4 }, { 28001, 10, -4 } }, z { { -11865, 10, -4 }, { 26463, 10, -4 }, { -7158, 10, -4 }, { -16732, 10, -4 }, { -25006, 10, -4 }, { -10213, 10, -4 }, { 3483, 10, -4 }, { 3776, 10, -4 }, { 4124, 10, -4 }, { 1733, 10, -3 }, { 19487, 10, -4 }, { -7022, 10, -4 }, { -7114, 10, -4 }, { -6813, 10, -4 }, { -7346, 10, -4 }, { -6997, 10, -4 }, { -6698, 10, -4 }, { -679, 10, -3 }, { 6063, 10, -4 }, { -501, 10, -4 }, { -3018, 10, -4 }, { 17663, 10, -4 }, { 111, 10, -2 }, { 20183, 10, -4 }, { -64, 10, -2 }, { 4569, 10, -4 }, { 325, 10, -4 }, { -569, 10, -4 }, { 16556, 10, -4 }, { 24566, 10, -4 }, { 24487, 10, -4 }, { 24431, 10, -4 }, { -6877, 10, -4 }, { -7122, 10, -4 }, { -6571, 10, -4 }, { -672, 10, -3 }, { 10624, 10, -4 }, { -12117, 10, -4 }, { 13303, 10, -4 }, { 29224, 10, -4 }, { -13129, 10, -4 }, { 3771, 10, -4 }, { -6789, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0398790200000001" }, { 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 { 704395, 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 { 40617, 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 { "10165383 225 17690871238095320644", "10366900 7 18409173198942967564", "11545043 162 17967543384173805563", "11578080 2 18263373636289066333", "11595378 159 15430028851477238357", "11725454 13 18334564772452160103", "12107698 1 18201433624403133741", "12156800 1 17619603819033901488", "12166972 35 17203603761846633534", "12403259 415 18187936105105746443", "12549972 3 18186810200624407882", "12596602 18 14273752749779117509", "12616971 3 17060069154860354923", "12788726 201 17977952285340959050", "13134695 92 18272375239718145076", "13402501 40 18334856108505068532", "13583140 156 18341338876238686023", "13617811 41 14405190586636524113", "14251757 17 18408604764532970553", "14251764 38 18410005555268971577", "14468879 13 18193829573251065217", "14866123 147 16752700361673454970", "15484559 13 12520058340816433173", "17349148 13 16486978370935659774", "17980427 23 16630812084430144962", "192875 21 17632860802180326602", "20554085 129 17532072961341104281", "20681677 76 18340209699176415578", "21033648 144 18059014011488668100", "21033648 29 18187364358948611113", "21065201 7 17385730226557221827", "212916 134 17458613537058787521", "2132832 1 17346318159160517616", "21365058 27 11170783550408512120", "21792961 116 18262816060316042678", "22122407 14 17916049918172950553", "23557571 272 17895764027229428027", "23559900 14 18113623390964812886", "341906 21 17385996317193017581", "4015057 19 18342174458036539411", "469060 322 17405421586673899991", "474 4 17916023645646698162", "495365 180 18411410743860592730", "5252454 2 17839481203598019944", "57124632 79 18058158621976911536", "574716 61 17489296547072064757", "6823239 73 17676777551662670252", "7399639 24 17834684068382815771", "7471813 234 17632294536855070192" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48261, 10, -2 }, { 1113, 10, -2 }, { 351, 10, -2 }, { 202, 10, -2 }, { 68, 10, -1 }, { 324, 10, -2 }, { -76, 10, -2 }, { 39, 10, -2 }, { 353, 10, -2 }, { -469, 10, -2 }, { -128, 10, -2 }, { 204, 10, -2 }, { -12, 10, -2 }, { 328, 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 { 1022133, 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 { 2737, 10, -1 } } } } }, 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, 76, 69, 105, 41, 15, 66, 87, 50, 5, 71, 42, 68, 109, 74, 16, 59, 63, 60, 83, 100, 51, 72, 54, 65, 70, 108, 28, 18, 57, 37, 53, 97, 17, 55, 64, 89, 22, 81, 99, 30, 8, 21, 39, 79, 106, 49, 47, 32, 96, 92, 48, 33, 82, 84, 93, 13, 23, 95, 107, 4, 34, 6, 29, 43, 94, 104, 45, 24, 80, 36, 10, 75, 46, 103, 9, 52, 77, 26, 101, 44, 7, 73, 20, 98, 56, 58, 3, 88, 67, 85, 62, 19, 86, 31, 2, 102, 35, 25, 12, 90, 27, 61, 38, 11, 91, 78, 14, 40 } } } } }, 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 { "30", "1 1.2", "12 0.08", "13 0.09", "14 -0.15", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.19", "20 -0.01", "21 -0.15", "22 0.19", "23 -0.15", "24 -0.15", "25 0.11", "3 -0.34", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.65", "6 -0.65", "7 -0.55", "8 0.26" } }, { 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 { 68, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "4 8 9 10 11 rings", "6 12 13 14 16 17 18 rings", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 25, 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 } } }