PC-Compound ::= { id { id cid 49778412 }, 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 }, element { o, o, o, n, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 26, 29, 25, 27, 8, 9, 11, 9, 15, 12, 27, 35, 23, 26, 13, 15, 12, 11, 14, 16, 30, 14, 17, 18, 31, 32, 22, 23, 20, 33, 21, 34, 20, 21, 25, 36, 37, 24, 38, 39, 26, 40, 28, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -43165, 10, -4 }, { 69104, 10, -4 }, { -46224, 10, -4 }, { 3401, 10, -4 }, { 534, 10, -3 }, { -2428, 10, -3 }, { -42518, 10, -4 }, { 1684, 10, -3 }, { -3217, 10, -4 }, { -16554, 10, -4 }, { -3067, 10, -4 }, { -17473, 10, -4 }, { 27321, 10, -4 }, { -23826, 10, -4 }, { 17754, 10, -4 }, { -23321, 10, -4 }, { 36373, 10, -4 }, { 28393, 10, -4 }, { 47567, 10, -4 }, { 46496, 10, -4 }, { 38516, 10, -4 }, { -17392, 10, -4 }, { -35781, 10, -4 }, { -24013, 10, -4 }, { 58123, 10, -4 }, { -36443, 10, -4 }, { -3803, 10, -3 }, { 5596, 10, -3 }, { -55882, 10, -4 }, { 3214, 10, -4 }, { -34485, 10, -4 }, { 26714, 10, -4 }, { 35669, 10, -4 }, { 21523, 10, -4 }, { -18867, 10, -4 }, { 53429, 10, -4 }, { 39207, 10, -4 }, { -7765, 10, -4 }, { -40996, 10, -4 }, { -19555, 10, -4 }, { -41184, 10, -4 }, { 59038, 10, -4 }, { 45491, 10, -4 }, { 61961, 10, -4 }, { -54971, 10, -4 }, { -6286, 10, -3 }, { -59921, 10, -4 } }, y { { 45588, 10, -4 }, { 17979, 10, -4 }, { -31659, 10, -4 }, { -16199, 10, -4 }, { -38464, 10, -4 }, { -39858, 10, -4 }, { 23068, 10, -4 }, { -18936, 10, -4 }, { -28433, 10, -4 }, { -3386, 10, -4 }, { -3868, 10, -4 }, { -28035, 10, -4 }, { -9004, 10, -4 }, { -16143, 10, -4 }, { -32649, 10, -4 }, { 9726, 10, -4 }, { -8586, 10, -4 }, { 171, 10, -4 }, { 10185, 10, -4 }, { 1008, 10, -4 }, { 9766, 10, -4 }, { 20844, 10, -4 }, { 11351, 10, -4 }, { 33071, 10, -4 }, { 20188, 10, -4 }, { 3365, 10, -3 }, { -40762, 10, -4 }, { 33751, 10, -4 }, { 45635, 10, -4 }, { 4937, 10, -4 }, { -14785, 10, -4 }, { -38694, 10, -4 }, { -15634, 10, -4 }, { -63, 10, -4 }, { -48465, 10, -4 }, { 1211, 10, -4 }, { 16694, 10, -4 }, { 20349, 10, -4 }, { 3251, 10, -4 }, { 41825, 10, -4 }, { -5133, 10, -3 }, { 33238, 10, -4 }, { 36813, 10, -4 }, { 41268, 10, -4 }, { 43013, 10, -4 }, { 38909, 10, -4 }, { 55783, 10, -4 } }, z { { 25, 10, -4 }, { -608, 10, -3 }, { 1008, 10, -4 }, { 26, 10, -3 }, { 206, 10, -4 }, { 663, 10, -4 }, { -5539, 10, -4 }, { 33, 10, -4 }, { 351, 10, -4 }, { 598, 10, -4 }, { 37, 10, -3 }, { 57, 10, -3 }, { -126, 10, -4 }, { 684, 10, -4 }, { 11, 10, -4 }, { 624, 10, -4 }, { -10733, 10, -4 }, { 10323, 10, -4 }, { -435, 10, -4 }, { -10888, 10, -4 }, { 10169, 10, -4 }, { 6509, 10, -4 }, { -5214, 10, -4 }, { 6378, 10, -4 }, { -596, 10, -4 }, { 281, 10, -4 }, { 874, 10, -4 }, { 6031, 10, -4 }, { -6355, 10, -4 }, { -75, 10, -4 }, { 1183, 10, -4 }, { -129, 10, -4 }, { -18984, 10, -4 }, { 18751, 10, -4 }, { 57, 10, -3 }, { -19256, 10, -4 }, { 18509, 10, -4 }, { 11519, 10, -4 }, { -10214, 10, -4 }, { 10973, 10, -4 }, { 911, 10, -4 }, { 16503, 10, -4 }, { 5285, 10, -4 }, { 814, 10, -4 }, { -16949, 10, -4 }, { -1255, 10, -4 }, { -5732, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F78EEC00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 962568, 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 { 40711, 10, -3 } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55927, 10, -2 }, { 1302, 10, -2 }, { 692, 10, -2 }, { 85, 10, -2 }, { 1159, 10, -2 }, { 41, 10, -2 }, { -2, 10, -2 }, { 1543, 10, -2 }, { -182, 10, -2 }, { -1043, 10, -2 }, { 12, 10, -2 }, { 54, 10, -2 }, { 25, 10, -2 }, { 109, 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 { 1240167, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2992, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 17, 12, 7, 4, 15, 10, 16, 9, 13, 3, 14, 11, 8, 6, 1, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.36", "10 -0.03", "11 -0.18", "12 0.15", "13 0.05", "14 -0.15", "15 0.08", "16 0.03", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.16", "24 -0.15", "25 0.42", "26 0.39", "27 0.57", "28 0.06", "29 0.28", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.06", "5 -0.57", "6 -0.54", "7 -0.62", "8 -0.2", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "3 4 5 9 cation", "5 4 5 8 9 15 rings", "6 13 17 18 19 20 21 rings", "6 4 9 10 11 12 14 rings", "6 7 16 22 23 24 26 rings" } } }, count { heavy-atom 29, 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 4 } }