PC-Compounds ::= { { id { id cid 12068862 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 23, 51, 23, 5, 6, 7, 24, 11, 25, 26, 8, 13, 10, 27, 10, 12, 14, 28, 29, 30, 17, 33, 15, 31, 32, 18, 34, 19, 35, 36, 22, 37, 38, 17, 20, 39, 40, 41, 19, 42, 43, 21, 44, 45, 23, 46, 47, 48, 49, 50 }, order { double, single, single, double, single, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 24, parity clockwise, type tetrahedral }, planar { left 6, ltop 4, lbottom 8, right 13, rtop 18, rbottom 34, parity same, type planar }, planar { left 11, ltop 5, lbottom 33, right 17, rtop 41, rbottom 16, parity opposite, type planar }, planar { left 18, ltop 13, lbottom 42, right 19, rtop 43, rbottom 14, 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 }, conformers { { x { { 32576, 10, -4 }, { 5679, 10, -4 }, { -12454, 10, -4 }, { 24207, 10, -4 }, { 14954, 10, -4 }, { 20376, 10, -4 }, { 38139, 10, -4 }, { 31881, 10, -4 }, { -38208, 10, -4 }, { 42564, 10, -4 }, { 1272, 10, -3 }, { -37258, 10, -4 }, { 9019, 10, -4 }, { -2525, 10, -3 }, { -50359, 10, -4 }, { -202, 10, -4 }, { 1122, 10, -4 }, { -2194, 10, -4 }, { -13564, 10, -4 }, { -5486, 10, -4 }, { 3246, 10, -4 }, { -49361, 10, -4 }, { -2148, 10, -4 }, { 24652, 10, -4 }, { 19251, 10, -4 }, { 5278, 10, -4 }, { 4409, 10, -3 }, { -40958, 10, -4 }, { -46282, 10, -4 }, { 52156, 10, -4 }, { -29173, 10, -4 }, { -34809, 10, -4 }, { 2159, 10, -3 }, { 7939, 10, -4 }, { -23045, 10, -4 }, { -26857, 10, -4 }, { -5851, 10, -3 }, { -52933, 10, -4 }, { -7091, 10, -4 }, { 941, 10, -3 }, { -7932, 10, -4 }, { -1262, 10, -4 }, { -14729, 10, -4 }, { -6371, 10, -4 }, { -15659, 10, -4 }, { 13282, 10, -4 }, { 4055, 10, -4 }, { -41516, 10, -4 }, { -47077, 10, -4 }, { -58837, 10, -4 }, { 2102, 10, -4 } }, y { { -2807, 10, -4 }, { -34183, 10, -4 }, { -42113, 10, -4 }, { 19356, 10, -4 }, { 15884, 10, -4 }, { 12637, 10, -4 }, { 1426, 10, -3 }, { 4221, 10, -4 }, { 23089, 10, -4 }, { 5816, 10, -4 }, { 1276, 10, -4 }, { 12419, 10, -4 }, { 13501, 10, -4 }, { 31039, 10, -4 }, { 4638, 10, -4 }, { -20077, 10, -4 }, { -5435, 10, -4 }, { 21664, 10, -4 }, { 22501, 10, -4 }, { -28358, 10, -4 }, { -27567, 10, -4 }, { -6242, 10, -4 }, { -35522, 10, -4 }, { 30231, 10, -4 }, { 2015, 10, -3 }, { 20888, 10, -4 }, { 17251, 10, -4 }, { 18327, 10, -4 }, { 30098, 10, -4 }, { 947, 10, -4 }, { 5373, 10, -4 }, { 1718, 10, -3 }, { -428, 10, -3 }, { 781, 10, -3 }, { 36567, 10, -4 }, { 38548, 10, -4 }, { 11483, 10, -4 }, { 49, 10, -4 }, { -21217, 10, -4 }, { -24256, 10, -4 }, { -131, 10, -4 }, { 27959, 10, -4 }, { 16688, 10, -4 }, { -38831, 10, -4 }, { -25046, 10, -4 }, { -31321, 10, -4 }, { -1717, 10, -3 }, { -13452, 10, -4 }, { -197, 10, -3 }, { -11663, 10, -4 }, { -39175, 10, -4 } }, z { { 19276, 10, -4 }, { 22711, 10, -4 }, { 11614, 10, -4 }, { -7658, 10, -4 }, { -19275, 10, -4 }, { 5186, 10, -4 }, { -10042, 10, -4 }, { 937, 10, -3 }, { 93, 10, -2 }, { -66, 10, -3 }, { -2201, 10, -3 }, { -1648, 10, -4 }, { 12203, 10, -4 }, { 1121, 10, -3 }, { -2938, 10, -4 }, { -24355, 10, -4 }, { -21326, 10, -4 }, { 818, 10, -3 }, { 15248, 10, -4 }, { -12561, 10, -4 }, { -1, 10, -4 }, { -13511, 10, -4 }, { 11686, 10, -4 }, { -6299, 10, -4 }, { -28457, 10, -4 }, { -18359, 10, -4 }, { -18571, 10, -4 }, { 18799, 10, -4 }, { 6844, 10, -4 }, { -225, 10, -4 }, { 621, 10, -4 }, { -1122, 10, -3 }, { -25014, 10, -4 }, { 21405, 10, -4 }, { 1995, 10, -4 }, { 1904, 10, -3 }, { -5557, 10, -4 }, { 668, 10, -3 }, { -3281, 10, -3 }, { -27595, 10, -4 }, { -18488, 10, -4 }, { -575, 10, -4 }, { 24368, 10, -4 }, { -15712, 10, -4 }, { -10091, 10, -4 }, { -2293, 10, -4 }, { 3339, 10, -4 }, { -10994, 10, -4 }, { -23328, 10, -4 }, { -14282, 10, -4 }, { 30361, 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 "00B827FE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 157746, 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 { 40655, 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 { "12788726 201 18050572034082688182", "14178342 30 17631458860536729657", "14251757 17 16343706534258887549", "17138139 8 18199168746023206727", "17909252 39 17345492404622150103", "20567600 347 18201726102521151557", "21421861 104 17909562653181708225", "35225 105 18195251237411729495", "4409770 3 17912112691181604396", "469060 322 17396110475570484242" } }, { 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 }, { 753, 10, -2 }, { 48, 10, -1 }, { 242, 10, -2 }, { 657, 10, -2 }, { 496, 10, -2 }, { -42, 10, -2 }, { -47, 10, -1 }, { -83, 10, -2 }, { 218, 10, -2 }, { 254, 10, -2 }, { -77, 10, -2 }, { 138, 10, -2 }, { -134, 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 { 901991, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2702, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 70, 35, 94, 91, 38, 83, 3, 68, 15, 62, 21, 48, 54, 8, 41, 66, 82, 23, 6, 19, 78, 17, 50, 60, 80, 73, 77, 51, 32, 27, 57, 20, 11, 84, 29, 40, 42, 88, 30, 47, 67, 64, 89, 76, 36, 86, 18, 52, 49, 69, 33, 44, 87, 2, 14, 16, 65, 59, 12, 25, 4, 56, 72, 93, 5, 74, 28, 81, 9, 43, 39, 13, 26, 45, 22, 31, 10, 46, 53, 96, 85, 71, 90, 92, 55, 63, 79, 95, 37, 24, 75, 7, 61, 58, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 -0.14", "11 -0.29", "13 -0.15", "14 0.14", "16 0.14", "17 -0.29", "18 -0.15", "19 -0.29", "2 -0.65", "21 0.06", "23 0.66", "27 0.15", "3 -0.57", "30 0.15", "33 0.15", "34 0.15", "4 0.28", "41 0.15", "42 0.15", "43 0.15", "5 0.14", "51 0.5", "6 -0.12", "7 -0.29", "8 0.54" } }, { 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 { 112, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "3 2 3 23 anion", "4 16 17 20 21 hydrophobe", "5 4 6 7 8 10 rings", "5 9 12 14 15 19 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }