PC-Compounds ::= { { id { id cid 5280741 }, 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, 56, 57, 58, 59 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 24 }, aid2 { 6, 50, 7, 54, 16, 58, 25, 59, 25, 7, 8, 26, 15, 27, 12, 28, 29, 10, 11, 30, 31, 13, 32, 33, 14, 34, 35, 14, 36, 19, 37, 38, 39, 17, 40, 17, 18, 41, 44, 21, 42, 43, 47, 48, 49, 22, 23, 45, 46, 23, 51, 24, 52, 53, 55, 25, 56, 57 }, order { 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, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 7, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 15, below 27, parity any, type tetrahedral }, tetrahedral { center 16, above 3, top 17, bottom 18, below 41, parity any, type tetrahedral }, planar { left 12, ltop 8, lbottom 36, right 14, rtop 11, rbottom 39, parity same, type planar }, planar { left 15, ltop 7, lbottom 40, right 17, rtop 44, rbottom 16, parity opposite, type planar }, planar { left 21, ltop 18, lbottom 51, right 23, rtop 20, rbottom 55, parity same, 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, 56, 57, 58, 59 }, conformers { { x { { 31433, 10, -4 }, { 48683, 10, -4 }, { 37411, 10, -4 }, { -50801, 10, -4 }, { -45134, 10, -4 }, { 26203, 10, -4 }, { 34929, 10, -4 }, { 11199, 10, -4 }, { -16446, 10, -4 }, { -17592, 10, -4 }, { -5621, 10, -4 }, { 2774, 10, -4 }, { -28749, 10, -4 }, { -4726, 10, -4 }, { 33764, 10, -4 }, { 28412, 10, -4 }, { 30006, 10, -4 }, { 14059, 10, -4 }, { -30155, 10, -4 }, { -10649, 10, -4 }, { 9375, 10, -4 }, { -22173, 10, -4 }, { -1629, 10, -4 }, { -3154, 10, -3 }, { -43033, 10, -4 }, { 27777, 10, -4 }, { 32089, 10, -4 }, { 7607, 10, -4 }, { 9782, 10, -4 }, { -14387, 10, -4 }, { -26127, 10, -4 }, { -8041, 10, -4 }, { -19592, 10, -4 }, { -7914, 10, -4 }, { 4066, 10, -4 }, { 2717, 10, -4 }, { -38277, 10, -4 }, { -26662, 10, -4 }, { -10684, 10, -4 }, { 36038, 10, -4 }, { 30855, 10, -4 }, { 13609, 10, -4 }, { 7412, 10, -4 }, { 27975, 10, -4 }, { -4939, 10, -4 }, { -14831, 10, -4 }, { -20886, 10, -4 }, { -38171, 10, -4 }, { -32578, 10, -4 }, { 26832, 10, -4 }, { 15222, 10, -4 }, { -27937, 10, -4 }, { -18161, 10, -4 }, { 49403, 10, -4 }, { -417, 10, -3 }, { -35719, 10, -4 }, { -25885, 10, -4 }, { 36182, 10, -4 }, { -58292, 10, -4 } }, y { { 28338, 10, -4 }, { 9514, 10, -4 }, { -32301, 10, -4 }, { 389, 10, -4 }, { -19267, 10, -4 }, { 18909, 10, -4 }, { 6269, 10, -4 }, { 17249, 10, -4 }, { 24051, 10, -4 }, { 22021, 10, -4 }, { 34097, 10, -4 }, { 28762, 10, -4 }, { 12138, 10, -4 }, { 3628, 10, -3 }, { -746, 10, -4 }, { -21292, 10, -4 }, { -13578, 10, -4 }, { -26356, 10, -4 }, { 10313, 10, -4 }, { -21903, 10, -4 }, { -35791, 10, -4 }, { -22334, 10, -4 }, { -33802, 10, -4 }, { -10324, 10, -4 }, { -10637, 10, -4 }, { 23249, 10, -4 }, { -601, 10, -4 }, { 8431, 10, -4 }, { 14961, 10, -4 }, { 14362, 10, -4 }, { 2743, 10, -3 }, { 18339, 10, -4 }, { 31662, 10, -4 }, { 438, 10, -2 }, { 31243, 10, -4 }, { 30988, 10, -4 }, { 15703, 10, -4 }, { 2425, 10, -4 }, { 44315, 10, -4 }, { 4965, 10, -4 }, { -14646, 10, -4 }, { -31884, 10, -4 }, { -17729, 10, -4 }, { -19149, 10, -4 }, { -12675, 10, -4 }, { -21706, 10, -4 }, { 6458, 10, -4 }, { 3199, 10, -4 }, { 19799, 10, -4 }, { 36789, 10, -4 }, { -44796, 10, -4 }, { -31582, 10, -4 }, { -22655, 10, -4 }, { 13859, 10, -4 }, { -41297, 10, -4 }, { -10059, 10, -4 }, { -1098, 10, -4 }, { -36357, 10, -4 }, { 52, 10, -3 } }, z { { 5025, 10, -4 }, { 15272, 10, -4 }, { -15044, 10, -4 }, { 17405, 10, -4 }, { 27371, 10, -4 }, { 14495, 10, -4 }, { 13219, 10, -4 }, { 11554, 10, -4 }, { -10915, 10, -4 }, { -26049, 10, -4 }, { -6864, 10, -4 }, { 16149, 10, -4 }, { -29471, 10, -4 }, { 7961, 10, -4 }, { -6, 10, -4 }, { -14057, 10, -4 }, { -1194, 10, -4 }, { -16161, 10, -4 }, { -44498, 10, -4 }, { 474, 10, -4 }, { -5404, 10, -4 }, { 10557, 10, -4 }, { 2, 10, -1 }, { 9201, 10, -4 }, { 1898, 10, -3 }, { 24448, 10, -4 }, { 2129, 10, -3 }, { 17025, 10, -4 }, { 959, 10, -4 }, { -6197, 10, -4 }, { -6994, 10, -4 }, { -29984, 10, -4 }, { -30878, 10, -4 }, { -11466, 10, -4 }, { -11117, 10, -4 }, { 26787, 10, -4 }, { -25384, 10, -4 }, { -24835, 10, -4 }, { 12206, 10, -4 }, { -897, 10, -3 }, { -22442, 10, -4 }, { -25636, 10, -4 }, { -17317, 10, -4 }, { 7935, 10, -4 }, { 2059, 10, -4 }, { -966, 10, -3 }, { -48863, 10, -4 }, { -46718, 10, -4 }, { -49395, 10, -4 }, { 6412, 10, -4 }, { -3712, 10, -4 }, { 9211, 10, -4 }, { 20773, 10, -4 }, { 23943, 10, -4 }, { 9455, 10, -4 }, { -926, 10, -4 }, { 10938, 10, -4 }, { -23797, 10, -4 }, { 23737, 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 "005093E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 191189, 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 { 60965, 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 { "10764073 3 17267816190561372249", "12156800 1 16691106995483847053", "12539745 222 17823146631808731574", "12539773 59 15955831083210907899", "13075007 39 17900852592702173995", "13402501 40 18409721859614015433", "14279260 333 16684863792236853478", "15324115 91 16595594525419414765", "17921350 177 18117248511066886496", "19319366 153 16319221161901504601", "20587220 17 17489592217142587929", "20764821 26 18341036484770652894", "238 59 17982413136536100318", "3493558 16 17693931200414973175", "437795 51 18120079599644422797", "4409770 3 18266439049591486968", "463206 1 17045422264224640800", "5283178 26 18266737076897584449" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 812, 10, -2 }, { 565, 10, -2 }, { 342, 10, -2 }, { 75, 10, -2 }, { 6, 10, -2 }, { -311, 10, -2 }, { 187, 10, -2 }, { 251, 10, -2 }, { -106, 10, -2 }, { 3, 10, -2 }, { 524, 10, -2 }, { -71, 10, -2 }, { 561, 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 { 920341, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 297, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 69, 31, 30, 53, 8, 59, 20, 11, 60, 52, 23, 73, 45, 72, 67, 56, 18, 65, 21, 54, 51, 55, 61, 42, 58, 34, 14, 26, 63, 57, 27, 3, 22, 74, 9, 66, 37, 62, 25, 33, 44, 19, 2, 10, 32, 47, 49, 68, 40, 15, 50, 43, 24, 38, 12, 64, 41, 39, 48, 16, 6, 7, 75, 28, 17, 35, 13, 70, 46, 5, 29, 4, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.68", "11 0.14", "12 -0.29", "14 -0.29", "15 -0.29", "16 0.42", "17 -0.29", "18 0.14", "2 -0.68", "20 0.14", "21 -0.29", "23 -0.29", "24 0.06", "25 0.66", "3 -0.68", "36 0.15", "39 0.15", "4 -0.65", "40 0.15", "44 0.15", "5 -0.57", "50 0.4", "51 0.15", "54 0.4", "55 0.15", "58 0.4", "59 0.5", "6 0.28", "7 0.42", "8 0.14" } }, { 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 { 15, 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 { "12", "1 1 acceptor", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 20 22 23 24 hydrophobe", "5 9 10 11 13 14 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }