PC-Compounds ::= { { id { id cid 6440706 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 55, 23, 5, 6, 24, 7, 25, 8, 26, 27, 9, 28, 29, 10, 30, 11, 31, 12, 32, 13, 33, 14, 34, 35, 16, 36, 37, 19, 38, 39, 17, 18, 40, 41, 20, 42, 20, 43, 44, 21, 45, 46, 23, 47, 48, 49, 22, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 7, bottom 4, below 25, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 30, right 10, rtop 12, rbottom 32, parity same, type planar }, planar { left 9, ltop 7, lbottom 31, right 11, rtop 13, rbottom 33, parity same, type planar }, planar { left 16, ltop 13, lbottom 42, right 20, rtop 49, rbottom 17, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -36309, 10, -4 }, { 822, 10, -3 }, { -925, 10, -3 }, { -31213, 10, -4 }, { -40433, 10, -4 }, { -16641, 10, -4 }, { -35143, 10, -4 }, { -8162, 10, -4 }, { -30938, 10, -4 }, { 1817, 10, -4 }, { -2142, 10, -3 }, { 5846, 10, -4 }, { -12784, 10, -4 }, { -806, 10, -4 }, { 29665, 10, -4 }, { 179, 10, -3 }, { 25227, 10, -4 }, { 44663, 10, -4 }, { 3334, 10, -4 }, { 10659, 10, -4 }, { 48576, 10, -4 }, { 63396, 10, -4 }, { -94, 10, -4 }, { -35072, 10, -4 }, { -50634, 10, -4 }, { -14828, 10, -4 }, { -13306, 10, -4 }, { -27111, 10, -4 }, { -43273, 10, -4 }, { -10365, 10, -4 }, { -36444, 10, -4 }, { 729, 10, -3 }, { -19923, 10, -4 }, { 4479, 10, -4 }, { 16714, 10, -4 }, { -15051, 10, -4 }, { -15033, 10, -4 }, { -11707, 10, -4 }, { 1578, 10, -4 }, { 23968, 10, -4 }, { 27222, 10, -4 }, { 5199, 10, -4 }, { 27593, 10, -4 }, { 31013, 10, -4 }, { 47252, 10, -4 }, { 50367, 10, -4 }, { 14172, 10, -4 }, { -1571, 10, -4 }, { 7346, 10, -4 }, { 42772, 10, -4 }, { 46184, 10, -4 }, { 69499, 10, -4 }, { 65979, 10, -4 }, { 66038, 10, -4 }, { 5962, 10, -4 } }, y { { -14156, 10, -4 }, { -10224, 10, -4 }, { -7463, 10, -4 }, { -8966, 10, -4 }, { -923, 10, -4 }, { -6342, 10, -4 }, { 9926, 10, -4 }, { -1701, 10, -3 }, { 22378, 10, -4 }, { -23485, 10, -4 }, { 31091, 10, -4 }, { -20941, 10, -4 }, { 3039, 10, -3 }, { -30416, 10, -4 }, { 9665, 10, -4 }, { 30874, 10, -4 }, { 21938, 10, -4 }, { 9638, 10, -4 }, { -28072, 10, -4 }, { 21575, 10, -4 }, { -2614, 10, -4 }, { -2538, 10, -4 }, { -14324, 10, -4 }, { -12841, 10, -4 }, { 591, 10, -4 }, { 2852, 10, -4 }, { -4171, 10, -4 }, { 6087, 10, -4 }, { 12702, 10, -4 }, { -19508, 10, -4 }, { 24666, 10, -4 }, { -31124, 10, -4 }, { 39775, 10, -4 }, { -1048, 10, -3 }, { -22457, 10, -4 }, { 39139, 10, -4 }, { 21637, 10, -4 }, { -2942, 10, -3 }, { -4079, 10, -3 }, { 9202, 10, -4 }, { 583, 10, -4 }, { 39337, 10, -4 }, { 31017, 10, -4 }, { 22469, 10, -4 }, { 18769, 10, -4 }, { 9765, 10, -4 }, { -29497, 10, -4 }, { -35396, 10, -4 }, { 132, 10, -2 }, { -2846, 10, -4 }, { -11764, 10, -4 }, { -2614, 10, -4 }, { -11386, 10, -4 }, { 6334, 10, -4 }, { -1221, 10, -4 } }, z { { -5043, 10, -4 }, { 36401, 10, -4 }, { 22151, 10, -4 }, { -17394, 10, -4 }, { -8697, 10, -4 }, { -17201, 10, -4 }, { 186, 10, -4 }, { -23691, 10, -4 }, { -7087, 10, -4 }, { -17498, 10, -4 }, { -3399, 10, -4 }, { -3271, 10, -4 }, { 8855, 10, -4 }, { 6793, 10, -4 }, { -2437, 10, -4 }, { 5344, 10, -4 }, { 5591, 10, -4 }, { -5564, 10, -4 }, { 21321, 10, -4 }, { 9193, 10, -4 }, { -13833, 10, -4 }, { -17224, 10, -4 }, { 26504, 10, -4 }, { -2672, 10, -3 }, { -11953, 10, -4 }, { -22917, 10, -4 }, { -7054, 10, -4 }, { 653, 10, -3 }, { 7016, 10, -4 }, { -34039, 10, -4 }, { -162, 10, -2 }, { -22954, 10, -4 }, { -9804, 10, -4 }, { -434, 10, -4 }, { -2722, 10, -4 }, { 15073, 10, -4 }, { 15018, 10, -4 }, { 5994, 10, -4 }, { 4121, 10, -4 }, { -11807, 10, -4 }, { 3213, 10, -4 }, { -578, 10, -4 }, { -93, 10, -4 }, { 14894, 10, -4 }, { -11058, 10, -4 }, { 3802, 10, -4 }, { 22159, 10, -4 }, { 2782, 10, -3 }, { 15253, 10, -4 }, { -23129, 10, -4 }, { -8289, 10, -4 }, { -8137, 10, -4 }, { -23126, 10, -4 }, { -23068, 10, -4 }, { 39578, 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 "0062470200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 125189, 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 { 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 { "107951 10 18042136378963721136", "11578080 2 17170101548681596013", "14251740 79 18271815588194579796", "14251751 93 18342171142073990732", "14251757 17 17703784812936822092", "14251757 5 18270975656016517940", "15003188 3 15226510709301829571", "19930381 70 16252204416143850487", "35225 105 17097756131151392195", "445580 8 18125406857496491225", "57091435 65 18196063621927680985", "58250162 1 17985234491926081801" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 822, 10, -2 }, { 429, 10, -2 }, { 28, 10, -1 }, { 1165, 10, -2 }, { 136, 10, -2 }, { 226, 10, -2 }, { 204, 10, -2 }, { -657, 10, -2 }, { -149, 10, -2 }, { 103, 10, -2 }, { 44, 10, -2 }, { -242, 10, -2 }, { -18, 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 { 869696, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2783, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 92, 21, 26, 88, 8, 23, 3, 74, 49, 46, 85, 62, 9, 65, 14, 5, 68, 72, 90, 47, 64, 71, 24, 16, 75, 67, 95, 39, 41, 93, 42, 32, 4, 43, 57, 36, 61, 79, 17, 29, 66, 58, 11, 27, 77, 12, 52, 80, 44, 51, 78, 10, 33, 76, 35, 86, 31, 73, 59, 94, 50, 63, 34, 87, 2, 60, 28, 54, 89, 18, 82, 53, 38, 19, 84, 15, 6, 48, 55, 70, 69, 30, 37, 81, 56, 13, 22, 25, 83, 91, 45, 7, 40, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.3", "10 -0.29", "11 -0.29", "12 0.14", "13 0.28", "16 -0.29", "17 0.14", "19 0.06", "2 -0.65", "20 -0.29", "23 0.66", "24 0.1", "25 0.1", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.05", "42 0.15", "49 0.15", "5 -0.05", "55 0.5", "6 0.23", "7 0.23", "8 -0.29", "9 -0.29" } }, { 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 { 146, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "3 2 3 23 anion", "4 10 12 14 19 hydrophobe", "5 15 17 18 20 21 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }