PC-Compounds ::= { { id { id cid 67521363 }, 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 }, element { f, f, f, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 21, 21, 21, 14, 21, 20, 31, 20, 10, 19, 9, 10, 22, 23, 11, 13, 12, 14, 24, 17, 20, 15, 25, 16, 16, 26, 27, 18, 28, 19, 29, 30 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -27551, 10, -4 }, { -23313, 10, -4 }, { -43842, 10, -4 }, { -33699, 10, -4 }, { 21112, 10, -4 }, { 32388, 10, -4 }, { 17144, 10, -4 }, { 12564, 10, -4 }, { -498, 10, -4 }, { 18679, 10, -4 }, { -11122, 10, -4 }, { 25324, 10, -4 }, { -2093, 10, -4 }, { -2334, 10, -3 }, { -14311, 10, -4 }, { -24936, 10, -4 }, { 30744, 10, -4 }, { 29371, 10, -4 }, { 22544, 10, -4 }, { 26756, 10, -4 }, { -31922, 10, -4 }, { 19799, 10, -4 }, { 10855, 10, -4 }, { -9996, 10, -4 }, { 6086, 10, -4 }, { -15553, 10, -4 }, { -34428, 10, -4 }, { 36085, 10, -4 }, { 33518, 10, -4 }, { 21199, 10, -4 }, { 22111, 10, -4 } }, y { { 23119, 10, -4 }, { 10957, 10, -4 }, { 16594, 10, -4 }, { 1087, 10, -4 }, { -11174, 10, -4 }, { -20728, 10, -4 }, { 15503, 10, -4 }, { -8334, 10, -4 }, { -1267, 10, -3 }, { 3645, 10, -4 }, { -366, 10, -3 }, { 2077, 10, -4 }, { -25731, 10, -4 }, { -771, 10, -3 }, { -29781, 10, -4 }, { -20772, 10, -4 }, { 13408, 10, -4 }, { 25785, 10, -4 }, { 26292, 10, -4 }, { -10881, 10, -4 }, { 12973, 10, -4 }, { -16554, 10, -4 }, { -5719, 10, -4 }, { 6479, 10, -4 }, { -32867, 10, -4 }, { -39948, 10, -4 }, { -23983, 10, -4 }, { 1274, 10, -3 }, { 3475, 10, -3 }, { 35704, 10, -4 }, { -19957, 10, -4 } }, z { { -3219, 10, -4 }, { 14741, 10, -4 }, { 9805, 10, -4 }, { -3086, 10, -4 }, { 22209, 10, -4 }, { 494, 10, -3 }, { -14997, 10, -4 }, { -15672, 10, -4 }, { -9934, 10, -4 }, { -8687, 10, -4 }, { -9191, 10, -4 }, { 337, 10, -3 }, { -5302, 10, -4 }, { -3818, 10, -4 }, { 74, 10, -4 }, { 814, 10, -4 }, { 9336, 10, -4 }, { 3149, 10, -4 }, { -8898, 10, -4 }, { 9825, 10, -4 }, { 454, 10, -3 }, { -16122, 10, -4 }, { -26213, 10, -4 }, { -1294, 10, -3 }, { -5815, 10, -4 }, { 3684, 10, -4 }, { 5015, 10, -4 }, { 18778, 10, -4 }, { 7612, 10, -4 }, { -14126, 10, -4 }, { 26463, 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 "04064B5300000001" }, { 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 { 655424, 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 { 3558, 10, -2 } }, { 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 16482504643021941942", "10382601 240 17968364728667230448", "11640471 11 18264485251145166908", "12156800 1 14247651584765097009", "12202030 40 13623520285931322199", "12403260 363 18341320116227303279", "12633257 1 18263629710998000194", "13140716 1 18411142415815561999", "13583140 156 17603588547633392289", "13764800 53 18128547156904516887", "13965767 371 18334858277437308933", "14178342 30 18190730032913593544", "14223421 5 18262793107118911630", "14251757 17 17698484127730643612", "17093844 170 16895675364327372644", "18981168 100 17773620327923218427", "192875 21 18268972255330135989", "201361 129 18263358256506863016", "20510252 161 18126573550871140903", "20715895 44 18191852458714627309", "21330990 113 17692815887528284886", "21427221 339 18334846221648160400", "21524375 3 18272370832976509823", "22749437 52 18343580716276146373", "23493267 7 18199479920582575286", "23559900 14 18201449047092558919", "3084891 8 9863115713761468362", "3797600 57 17832143101564305778", "392239 28 17036693803751866856", "474 4 18199749146555274131", "6333272 397 18412830166396332711", "7097593 13 18261662723382373410", "7832392 63 18410290333132801554" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38776, 10, -2 }, { 64, 10, -1 }, { 333, 10, -2 }, { 143, 10, -2 }, { 192, 10, -2 }, { 1, 10, -1 }, { -21, 10, -2 }, { 334, 10, -2 }, { -176, 10, -2 }, { 71, 10, -2 }, { -23, 10, -2 }, { -7, 10, -1 }, { -5, 10, -2 }, { -123, 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 { 838491, 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 { 2128, 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, 68, 44, 7, 13, 4, 61, 30, 55, 15, 41, 66, 53, 14, 57, 26, 67, 16, 72, 2, 39, 47, 33, 18, 29, 59, 8, 31, 40, 71, 52, 24, 70, 49, 62, 11, 63, 46, 42, 75, 32, 60, 58, 48, 34, 65, 54, 45, 43, 51, 73, 37, 50, 38, 27, 21, 3, 56, 69, 23, 20, 9, 22, 36, 6, 19, 12, 28, 74, 5, 64, 10, 25, 35, 17 } } } } }, 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 { "29", "1 -0.34", "10 0.17", "11 -0.15", "12 0.09", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.34", "20 0.63", "21 1.3", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.5", "4 -0.36", "5 -0.65", "6 -0.57", "7 -0.62", "8 0.29", "9 -0.14" } }, { 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 { 5, 10, 0 } }, { 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 5 6 20 anion", "6 7 10 12 17 18 19 rings", "6 9 11 13 14 15 16 rings" } } }, count { heavy-atom 21, 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 } } }