PC-Compounds ::= { { id { id cid 24856238 }, 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 { o, o, o, o, o, n, n, 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, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 10, 14, 21, 17, 22, 14, 17, 7, 8, 14, 10, 17, 9, 10, 11, 12, 13, 23, 15, 16, 24, 25, 26, 27, 28, 29, 18, 30, 19, 31, 20, 32, 20, 33, 34, 35, 36, 37, 38, 39, 40 }, order { double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 10, bottom 9, below 11, parity counterclockwise, type tetrahedral } }, 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 { { 8864, 10, -4 }, { -7118, 10, -4 }, { 34969, 10, -4 }, { 10896, 10, -4 }, { 34359, 10, -4 }, { 6013, 10, -4 }, { 14948, 10, -4 }, { -3125, 10, -4 }, { -4181, 10, -4 }, { 7417, 10, -4 }, { -16601, 10, -4 }, { -10334, 10, -4 }, { 968, 10, -3 }, { 3914, 10, -4 }, { -18206, 10, -4 }, { -27362, 10, -4 }, { 28606, 10, -4 }, { -30574, 10, -4 }, { -39729, 10, -4 }, { -41335, 10, -4 }, { -10318, 10, -4 }, { 49219, 10, -4 }, { -10315, 10, -4 }, { -4479, 10, -4 }, { -20563, 10, -4 }, { -10779, 10, -4 }, { 1666, 10, -3 }, { 8829, 10, -4 }, { 14221, 10, -4 }, { -1023, 10, -3 }, { -26479, 10, -4 }, { -31823, 10, -4 }, { -48112, 10, -4 }, { -50961, 10, -4 }, { -2104, 10, -4 }, { -12466, 10, -4 }, { -19256, 10, -4 }, { 51994, 10, -4 }, { 53643, 10, -4 }, { 52948, 10, -4 } }, y { { -24824, 10, -4 }, { 24825, 10, -4 }, { -11239, 10, -4 }, { 26327, 10, -4 }, { 10877, 10, -4 }, { 6731, 10, -4 }, { -1846, 10, -4 }, { -3892, 10, -4 }, { -5504, 10, -4 }, { -13015, 10, -4 }, { -4754, 10, -4 }, { -1902, 10, -3 }, { -4332, 10, -4 }, { 19827, 10, -4 }, { -13097, 10, -4 }, { 2799, 10, -4 }, { 286, 10, -4 }, { -13888, 10, -4 }, { 2007, 10, -4 }, { -6337, 10, -4 }, { 38497, 10, -4 }, { -10426, 10, -4 }, { 2423, 10, -4 }, { -27406, 10, -4 }, { -20088, 10, -4 }, { -20101, 10, -4 }, { -12002, 10, -4 }, { -5564, 10, -4 }, { 5497, 10, -4 }, { -19076, 10, -4 }, { 9366, 10, -4 }, { -2035, 10, -3 }, { 7884, 10, -4 }, { -6945, 10, -4 }, { 45022, 10, -4 }, { 39763, 10, -4 }, { 41128, 10, -4 }, { -3101, 10, -4 }, { -7821, 10, -4 }, { -20245, 10, -4 } }, z { { -2798, 10, -4 }, { 5044, 10, -4 }, { -8846, 10, -4 }, { -9063, 10, -4 }, { -2764, 10, -4 }, { 2142, 10, -4 }, { -377, 10, -3 }, { 601, 10, -3 }, { 20961, 10, -4 }, { -695, 10, -4 }, { -967, 10, -4 }, { 24745, 10, -4 }, { 27441, 10, -4 }, { -1339, 10, -4 }, { -12029, 10, -4 }, { 3692, 10, -4 }, { -5099, 10, -4 }, { -18433, 10, -4 }, { -271, 10, -3 }, { -13773, 10, -4 }, { 2235, 10, -4 }, { -9985, 10, -4 }, { 2541, 10, -3 }, { 2084, 10, -3 }, { 21013, 10, -4 }, { 35641, 10, -4 }, { 23925, 10, -4 }, { 38305, 10, -4 }, { 25812, 10, -4 }, { -16259, 10, -4 }, { 12285, 10, -4 }, { -27073, 10, -4 }, { 918, 10, -4 }, { -18763, 10, -4 }, { 5344, 10, -4 }, { -8418, 10, -4 }, { 7955, 10, -4 }, { -17623, 10, -4 }, { -323, 10, -4 }, { -13019, 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 "017B46AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 68554, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30449, 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 { "10610426 29 17275100652088175260", "10759866 29 17463120246311630501", "10863032 1 17774436230096876485", "10948715 1 13406786709969263607", "11578080 2 17488725797099286296", "12035759 4 17681540442444045605", "12293681 4 18262255347544093233", "12654903 92 18130779109938078013", "12788726 201 18337955572012611088", "13134695 92 16886605772261440543", "13149001 5 17896322600057150037", "13294875 104 17461970414324495841", "14115302 16 17489590116803040967", "14817 1 8959340284101754721", "14863182 85 15687251053952917167", "15238133 3 17825921781828929125", "16945 1 17604137220461335448", "18186145 218 17676204701582570222", "18721546 61 18265621978585571761", "19765921 60 17749098981225362331", "200 152 17275107215331265622", "20600515 1 17911761891169612171", "22112679 90 18046046182324793769", "23402539 116 18337111172641273342", "23419403 2 17679891437079782833", "23526113 38 18043252550975087584", "23559900 14 16774072977888949498", "25 1 18113051645129482623", "2748010 2 17974583685964976328", "34934 24 18192151491048054065", "3729539 64 16010713799007316874", "394222 165 15937243400629273784", "5845 1 12892785803078389098", "68419 9 17683223786140490049", "7226269 152 17968362542360298912", "7832392 63 18342731928007349493", "81228 2 18334863779575368528", "9981440 41 17044560809570650913" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41344, 10, -2 }, { 62, 10, -1 }, { 288, 10, -2 }, { 199, 10, -2 }, { 256, 10, -2 }, { 335, 10, -2 }, { 154, 10, -2 }, { -211, 10, -2 }, { -422, 10, -2 }, { -18, 10, -2 }, { 4, 10, -2 }, { -35, 10, -2 }, { -118, 10, -2 }, { -27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 874095, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 23, 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, 14, 17, 9, 11, 15, 10, 13, 3, 2, 16, 6, 8, 12, 4, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 0.58", "11 -0.11", "14 0.78", "15 -0.15", "16 -0.15", "17 0.78", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 0.28", "22 0.28", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.28", "7 -0.12", "8 0.39" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66, 10, -1 } }, { 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 { "6", "1 1 acceptor", "1 4 acceptor", "1 5 acceptor", "3 9 12 13 hydrophobe", "4 6 7 8 10 rings", "6 11 15 16 18 19 20 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }