PC-Compounds ::= { { id { id cid 67137693 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 10, 5, 7, 9, 6, 7, 16, 20, 6, 8, 10, 11, 15, 16, 13, 24, 12, 14, 25, 17, 18, 14, 26, 27, 19, 28, 29, 21, 30, 22, 31, 20, 32, 33, 23, 34, 23, 35, 36 }, order { double, single, single, single, single, double, single, double, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, 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, 32, 33, 34, 35, 36 }, conformers { { x { { -13464, 10, -4 }, { 18608, 10, -4 }, { -657, 10, -4 }, { 28035, 10, -4 }, { 10183, 10, -4 }, { -1549, 10, -4 }, { 11539, 10, -4 }, { 13694, 10, -4 }, { 31749, 10, -4 }, { -13503, 10, -4 }, { 18359, 10, -4 }, { -26753, 10, -4 }, { 38108, 10, -4 }, { 31076, 10, -4 }, { 66, 10, -2 }, { 24234, 10, -4 }, { -3799, 10, -3 }, { -27782, 10, -4 }, { 1021, 10, -3 }, { 20905, 10, -4 }, { -5026, 10, -3 }, { -40051, 10, -4 }, { -5129, 10, -3 }, { 36546, 10, -4 }, { 13216, 10, -4 }, { 48312, 10, -4 }, { 36427, 10, -4 }, { -1737, 10, -4 }, { 30131, 10, -4 }, { -37478, 10, -4 }, { -19262, 10, -4 }, { 4828, 10, -4 }, { 2412, 10, -3 }, { -59012, 10, -4 }, { -40852, 10, -4 }, { -6084, 10, -3 } }, y { { -10147, 10, -4 }, { 10473, 10, -4 }, { 19064, 10, -4 }, { -32765, 10, -4 }, { -139, 10, -4 }, { 5396, 10, -4 }, { 21977, 10, -4 }, { -13966, 10, -4 }, { 10579, 10, -4 }, { -1629, 10, -4 }, { 34421, 10, -4 }, { 642, 10, -4 }, { 22338, 10, -4 }, { 34596, 10, -4 }, { -21728, 10, -4 }, { -19903, 10, -4 }, { -656, 10, -3 }, { 994, 10, -3 }, { -35, 10, -1 }, { -39997, 10, -4 }, { -4464, 10, -4 }, { 12037, 10, -4 }, { 4836, 10, -4 }, { 1218, 10, -4 }, { 43625, 10, -4 }, { 22967, 10, -4 }, { 43962, 10, -4 }, { -17593, 10, -4 }, { -14459, 10, -4 }, { -13867, 10, -4 }, { 15652, 10, -4 }, { -41235, 10, -4 }, { -50288, 10, -4 }, { -10072, 10, -4 }, { 19255, 10, -4 }, { 6464, 10, -4 } }, z { { -191, 10, -2 }, { 345, 10, -4 }, { -7094, 10, -4 }, { -4467, 10, -4 }, { -1758, 10, -4 }, { -6314, 10, -4 }, { -3051, 10, -4 }, { 581, 10, -4 }, { 4939, 10, -4 }, { -9942, 10, -4 }, { -1648, 10, -4 }, { -3159, 10, -4 }, { 6225, 10, -4 }, { 2789, 10, -4 }, { 9679, 10, -4 }, { -6176, 10, -4 }, { -7208, 10, -4 }, { 7186, 10, -4 }, { 11712, 10, -4 }, { 4456, 10, -4 }, { -912, 10, -4 }, { 13483, 10, -4 }, { 9433, 10, -4 }, { 749, 10, -3 }, { -4177, 10, -4 }, { 9802, 10, -4 }, { 3924, 10, -4 }, { 15298, 10, -4 }, { -13497, 10, -4 }, { -15233, 10, -4 }, { 10726, 10, -4 }, { 18759, 10, -4 }, { 5678, 10, -4 }, { -406, 10, -3 }, { 2156, 10, -3 }, { 14341, 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 "0400709D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 700981, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35638, 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 { "10090160 65 18267015245060642173", "10382601 240 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17984711004180078046", "18915476 22 18189874514167319653", "19784866 9 18343020033880971305", "20028762 73 18270673307097905950", "20101258 96 17762895468663711162", "20157964 124 18409441493540967445", "20511986 3 17988347248801166877", "20715895 44 17697327218571951849", "20739085 24 18260829332265942620", "21041028 32 18122341268701563974", "21197605 99 17974295627426575771", "21344244 78 18200298919522859937", "21421861 104 18338235964256929177", "21524375 3 18128538356490556405", "21731228 192 18119806060875386464", "2255824 54 18411986844798211143", "23559900 14 18337668616805369283", "266924 1 17986937734691325175", "298252 57 17202209709840941108", "3091708 16 9329206065726324602", "3421961 26 18336830771322113995", "352729 6 17617092955234902430", "394222 165 18273218629060141931", "4340502 62 18262801903829079835", "4409770 3 17256525743187866578", "458136 41 18335428997118132212", "474 4 18339640165075247657", "58807428 26 18267853047019504008", "59755656 520 18121213440476270548", "633830 44 18200034082801365972", "7097593 13 18341051818204825809", "7364860 26 18412545396620491462", "79837 15 18050001396264407818", "81228 2 16969385563212116672", "8272917 22 18410576197444931877", "9981440 41 18194960979326840345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45252, 10, -2 }, { 798, 10, -2 }, { 468, 10, -2 }, { 115, 10, -2 }, { 1057, 10, -2 }, { 251, 10, -2 }, { -6, 10, -2 }, { -29, 10, -1 }, { 18, 10, -1 }, { -722, 10, -2 }, { 92, 10, -2 }, { 63, 10, -2 }, { 26, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1017243, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2382, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 6, 8, 9, 11, 5, 7, 10, 12, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.57", "10 0.57", "11 -0.11", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.16", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.33", "20 0.16", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "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 0.15", "4 -0.62", "5 -0.2", "6 0.14", "7 0.14", "8 0.05", "9 -0.18" } }, { 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 { 3, 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 { "7", "1 1 acceptor", "1 4 acceptor", "3 2 3 7 cation", "5 2 3 5 6 7 rings", "6 12 17 18 21 22 23 rings", "6 2 7 9 11 13 14 rings", "6 4 8 15 16 19 20 rings" } } }, count { heavy-atom 23, 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 } } }