PC-Compounds ::= { { id { id cid 46496207 }, 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 { cl, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 15, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 17, 14, 16, 22, 26, 8, 14, 28, 7, 16, 36, 23, 10, 11, 10, 13, 16, 27, 15, 29, 14, 17, 18, 15, 30, 31, 19, 20, 32, 21, 33, 21, 34, 35, 23, 24, 37, 25, 38, 26, 39, 40 }, order { single, double, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 7, ltop -1, lbottom 6, right 23, rtop 37, rbottom 22, parity opposite, type planar } }, 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 { { 63235, 10, -4 }, { 42877, 10, -4 }, { -20159, 10, -4 }, { -78301, 10, -4 }, { 27858, 10, -4 }, { -32524, 10, -4 }, { -44134, 10, -4 }, { 15463, 10, -4 }, { -8514, 10, -4 }, { 3877, 10, -4 }, { 14657, 10, -4 }, { 51849, 10, -4 }, { -9319, 10, -4 }, { 40444, 10, -4 }, { 2265, 10, -4 }, { -20596, 10, -4 }, { 6257, 10, -3 }, { 51622, 10, -4 }, { 73064, 10, -4 }, { 62117, 10, -4 }, { 72836, 10, -4 }, { -68013, 10, -4 }, { -54486, 10, -4 }, { -72573, 10, -4 }, { -86562, 10, -4 }, { -89553, 10, -4 }, { 4559, 10, -4 }, { 276, 10, -2 }, { 2315, 10, -3 }, { -18725, 10, -4 }, { 1637, 10, -4 }, { 43379, 10, -4 }, { 81491, 10, -4 }, { 61949, 10, -4 }, { 81007, 10, -4 }, { -32964, 10, -4 }, { -53777, 10, -4 }, { -66614, 10, -4 }, { -93587, 10, -4 }, { -9871, 10, -3 } }, y { { -12068, 10, -4 }, { -17867, 10, -4 }, { 1119, 10, -3 }, { -2912, 10, -4 }, { -667, 10, -4 }, { -348, 10, -3 }, { 2964, 10, -4 }, { -7074, 10, -4 }, { -629, 10, -3 }, { 117, 10, -4 }, { -20673, 10, -4 }, { 3308, 10, -4 }, { -19889, 10, -4 }, { -6208, 10, -4 }, { -27079, 10, -4 }, { 1197, 10, -4 }, { 1457, 10, -4 }, { 14348, 10, -4 }, { 10646, 10, -4 }, { 23534, 10, -4 }, { 21685, 10, -4 }, { 3291, 10, -4 }, { -2297, 10, -4 }, { 14123, 10, -4 }, { 14606, 10, -4 }, { 4035, 10, -4 }, { 10731, 10, -4 }, { 9244, 10, -4 }, { -26925, 10, -4 }, { -25318, 10, -4 }, { -37683, 10, -4 }, { 15915, 10, -4 }, { 9351, 10, -4 }, { 32122, 10, -4 }, { 28838, 10, -4 }, { -11399, 10, -4 }, { -11257, 10, -4 }, { 20862, 10, -4 }, { 21762, 10, -4 }, { 3, 10, -2 } }, z { { 16784, 10, -4 }, { -6165, 10, -4 }, { 12738, 10, -4 }, { -7893, 10, -4 }, { -556, 10, -4 }, { -214, 10, -4 }, { 2445, 10, -4 }, { -613, 10, -4 }, { 2265, 10, -4 }, { 2327, 10, -4 }, { -3615, 10, -4 }, { -2664, 10, -4 }, { -737, 10, -4 }, { -3238, 10, -4 }, { -3679, 10, -4 }, { 5336, 10, -4 }, { 6067, 10, -4 }, { -11189, 10, -4 }, { 6273, 10, -4 }, { -10984, 10, -4 }, { -2252, 10, -4 }, { -1541, 10, -4 }, { -3251, 10, -4 }, { 5607, 10, -4 }, { 3515, 10, -4 }, { -4765, 10, -4 }, { 4616, 10, -4 }, { 1753, 10, -4 }, { -5974, 10, -4 }, { -617, 10, -4 }, { -5952, 10, -4 }, { -181, 10, -2 }, { 13016, 10, -4 }, { -17632, 10, -4 }, { -2095, 10, -4 }, { -6545, 10, -4 }, { -9694, 10, -4 }, { 11598, 10, -4 }, { 7537, 10, -4 }, { -9108, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C579CF00000002" }, { 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 { 683568, 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 { 45678, 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 { "10 15 17967253108830061167", "10050765 1 17981609265193487857", "11315181 36 17988926661870129513", "11638347 137 16732981998790619994", "125118 31 18334860502082655573", "12539765 74 18059584563624193119", "12592606 108 9079111155563404509", "13553643 46 17821443552463367125", "13617811 41 18343862221291670872", "13673619 4 11312058734014642371", "13685833 64 9079115557429791455", "14117953 113 18410866473469295132", "14216079 64 8574717901007002024", "14251757 52 18334858328918588912", "15131766 46 17315931137457521540", "15183329 4 17989211447080124609", "1577012 14 18409445920813583526", "15840311 113 18187365424501394878", "16989713 51 17559387171239089183", "16994733 274 18335139752967985921", "1754908 1 16805330994160884681", "1818759 1 11743836989503495453", "19301679 30 11386626508951216208", "195137 175 17775011159558339545", "20157964 124 18335421249308437862", "20281389 69 17894910715442287364", "20554085 129 17988633104375566066", "21049683 271 18273213115214262201", "21150785 3 16917350342109074953", "21344244 181 12247685971779901164", "21360442 67 14117515454818908860", "21360443 126 18411981390432767151", "22224240 67 18040434391383976819", "22956985 138 11604466116761038040", "246663 6 11312058755536613501", "249057 3 15913321429576361185", "28498 318 10231758873263647865", "306946 40 17023171714487444061", "33532 11 9943808876397726381", "395649 100 18115586084869625643", "4073 2 18335144198486165699", "4340502 62 16732984219537008698", "445580 126 18408036312821037360", "45377200 153 14332831752245687541", "5470011 282 13254791369618509704", "5758199 1 18413108351570610387", "60111433 81 17913767486811992968", "67123 10 18410855474115558399" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50439, 10, -2 }, { 2835, 10, -2 }, { 223, 10, -2 }, { 1, 10, 0 }, { 403, 10, -1 }, { 38, 10, -2 }, { 17, 10, -2 }, { -1772, 10, -2 }, { 47, 10, -2 }, { -296, 10, -2 }, { -4, 10, -1 }, { -103, 10, -2 }, { -6, 10, -2 }, { -174, 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 { 1086142, 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 { 2765, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 55, 42, 85, 87, 95, 93, 8, 21, 53, 104, 103, 39, 98, 30, 102, 56, 51, 63, 86, 3, 20, 71, 75, 106, 12, 4, 83, 82, 1, 70, 57, 59, 61, 73, 9, 110, 78, 84, 88, 89, 96, 92, 101, 10, 100, 49, 52, 60, 15, 29, 44, 22, 68, 7, 111, 105, 5, 112, 54, 66, 50, 6, 16, 31, 62, 69, 97, 99, 47, 58, 33, 43, 108, 76, 94, 14, 74, 11, 23, 77, 79, 46, 24, 48, 109, 80, 91, 37, 27, 41, 81, 67, 107, 64, 17, 13, 25, 32, 65, 36, 45, 72, 38, 18, 26, 40, 34, 28, 35, 90, 19 } } } } }, 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 { "40", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.09", "13 -0.15", "14 0.54", "15 -0.15", "16 0.54", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.05", "23 0.47", "24 -0.15", "25 -0.15", "26 -0.01", "27 0.15", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.06", "38 0.15", "39 0.15", "4 -0.28", "40 0.15", "5 -0.55", "6 -0.37", "7 -0.51", "8 0.12", "9 0.09" } }, { 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 { 7, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "5 4 22 24 25 26 rings", "6 12 17 18 19 20 21 rings", "6 8 9 10 11 13 15 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }