PC-Compounds ::= { { id { id cid 46046204 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 10, 22, 6, 7, 10, 22, 24, 48, 26, 29, 8, 31, 32, 11, 12, 17, 18, 13, 14, 15, 16, 14, 33, 15, 34, 22, 35, 36, 37, 38, 23, 39, 40, 20, 41, 21, 42, 20, 21, 25, 43, 44, 45, 46, 47, 26, 49, 50, 51, 52, 53, 27, 28, 54, 30, 55, 30, 56, 57 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, 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, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -47074, 10, -4 }, { 24862, 10, -4 }, { -34161, 10, -4 }, { 3712, 10, -3 }, { 40488, 10, -4 }, { -33763, 10, -4 }, { -21754, 10, -4 }, { -24298, 10, -4 }, { 2123, 10, -4 }, { -4616, 10, -3 }, { -12052, 10, -4 }, { -19518, 10, -4 }, { 14889, 10, -4 }, { -113, 10, -4 }, { -7579, 10, -4 }, { -58776, 10, -4 }, { -13545, 10, -4 }, { -26273, 10, -4 }, { -6741, 10, -4 }, { -4768, 10, -4 }, { -17495, 10, -4 }, { 25931, 10, -4 }, { -71277, 10, -4 }, { 48966, 10, -4 }, { 2644, 10, -4 }, { 48577, 10, -4 }, { 56326, 10, -4 }, { 55731, 10, -4 }, { 4017, 10, -3 }, { 47522, 10, -4 }, { -43482, 10, -4 }, { -31483, 10, -4 }, { -13425, 10, -4 }, { -26348, 10, -4 }, { 18185, 10, -4 }, { 13232, 10, -4 }, { 7338, 10, -4 }, { -5877, 10, -4 }, { -60132, 10, -4 }, { -57631, 10, -4 }, { -11925, 10, -4 }, { -3463, 10, -3 }, { 3571, 10, -4 }, { -19134, 10, -4 }, { -73011, 10, -4 }, { -70398, 10, -4 }, { -80051, 10, -4 }, { 37081, 10, -4 }, { 57591, 10, -4 }, { 49971, 10, -4 }, { 6737, 10, -4 }, { -2442, 10, -4 }, { 10931, 10, -4 }, { 62689, 10, -4 }, { 61646, 10, -4 }, { 33605, 10, -4 }, { 46892, 10, -4 } }, y { { -20092, 10, -4 }, { -23459, 10, -4 }, { -4208, 10, -4 }, { -24317, 10, -4 }, { 4224, 10, -4 }, { 854, 10, -3 }, { -11666, 10, -4 }, { 1835, 10, -3 }, { -26034, 10, -4 }, { -9477, 10, -4 }, { -9971, 10, -4 }, { -20545, 10, -4 }, { -33719, 10, -4 }, { -17154, 10, -4 }, { -27727, 10, -4 }, { -1342, 10, -4 }, { 23355, 10, -4 }, { 22483, 10, -4 }, { 36623, 10, -4 }, { 3249, 10, -3 }, { 3162, 10, -3 }, { -26628, 10, -4 }, { -767, 10, -3 }, { -17771, 10, -4 }, { 46398, 10, -4 }, { -2933, 10, -4 }, { 2604, 10, -4 }, { 16373, 10, -4 }, { 17577, 10, -4 }, { 24074, 10, -4 }, { 13495, 10, -4 }, { 6547, 10, -4 }, { -3644, 10, -4 }, { -21734, 10, -4 }, { -36257, 10, -4 }, { -43388, 10, -4 }, { -15821, 10, -4 }, { -34485, 10, -4 }, { -414, 10, -4 }, { 8597, 10, -4 }, { 20351, 10, -4 }, { 18703, 10, -4 }, { 36321, 10, -4 }, { 34757, 10, -4 }, { -17634, 10, -4 }, { -8702, 10, -4 }, { -149, 10, -3 }, { -27074, 10, -4 }, { -22337, 10, -4 }, { -19768, 10, -4 }, { 53266, 10, -4 }, { 52523, 10, -4 }, { 41104, 10, -4 }, { -3473, 10, -4 }, { 21094, 10, -4 }, { 23128, 10, -4 }, { 34822, 10, -4 } }, z { { -6857, 10, -4 }, { -1754, 10, -3 }, { 4637, 10, -4 }, { 2155, 10, -4 }, { -8755, 10, -4 }, { 11972, 10, -4 }, { 3969, 10, -4 }, { 5681, 10, -4 }, { 2677, 10, -4 }, { -639, 10, -4 }, { 13847, 10, -4 }, { -6554, 10, -4 }, { 1995, 10, -4 }, { 13199, 10, -4 }, { -72, 10, -2 }, { 2108, 10, -4 }, { 13023, 10, -4 }, { -7495, 10, -4 }, { -5986, 10, -4 }, { 719, 10, -3 }, { -13328, 10, -4 }, { -5721, 10, -4 }, { -3815, 10, -4 }, { -2883, 10, -4 }, { -12217, 10, -4 }, { -626, 10, -4 }, { 9438, 10, -4 }, { 11279, 10, -4 }, { -6668, 10, -4 }, { 3114, 10, -4 }, { 12342, 10, -4 }, { 22507, 10, -4 }, { 22532, 10, -4 }, { -14885, 10, -4 }, { 12146, 10, -4 }, { -2936, 10, -4 }, { 21, 10, -1 }, { -1554, 10, -3 }, { 12936, 10, -4 }, { -2343, 10, -4 }, { 23338, 10, -4 }, { -13323, 10, -4 }, { 13012, 10, -4 }, { -23603, 10, -4 }, { 384, 10, -4 }, { -14681, 10, -4 }, { -1669, 10, -4 }, { 11929, 10, -4 }, { 2094, 10, -4 }, { -13614, 10, -4 }, { -473, 10, -3 }, { -19739, 10, -4 }, { -17023, 10, -4 }, { 1578, 10, -3 }, { 19065, 10, -4 }, { -13289, 10, -4 }, { 4372, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BE9BFC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 877034, 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 { 40597, 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 { "10670039 82 18337128786872003310", "11049842 53 17689707984789677577", "12107698 1 18336261237595706914", "12422481 6 18118996661646576137", "12978246 48 18410012096740812816", "13122387 1 17904489498157336524", "13402501 40 18412825806820106096", "13560911 43 18334011666980188322", "13561361 72 18410006629226521376", "1361 2 18338518663299435824", "13617811 41 18341039809482080705", "14117953 113 18338238271155663492", "14251764 38 18339648819898241528", "14394314 77 18341618135371130633", "14725015 67 18336254674848080048", "15001296 14 18263359355960618216", "15419008 145 18263629694641174690", "15961568 22 18410294713946663702", "19611394 137 17971202649488143651", "20764821 26 18410579444730494484", "21315764 268 18338514128098833606", "21344244 246 18122617525810319383", "21623110 236 18342183211253742057", "22113638 7 18194403518362793220", "25019877 29 17489593385009858215", "474144 1 17752218437801225516", "4742675 86 18196346265631621908", "508706 21 18114756923439925490", "6004065 56 18266738168151522263", "6036956 94 18118131504846457092" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5907, 10, -1 }, { 1304, 10, -2 }, { 549, 10, -2 }, { 129, 10, -2 }, { 85, 10, -2 }, { 35, 10, -1 }, { 3, 10, -2 }, { -17, 10, -1 }, { 5, 10, -1 }, { 135, 10, -2 }, { -158, 10, -2 }, { 14, 10, -2 }, { 33, 10, -2 }, { 48, 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 { 1253758, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3281, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 93, 33, 2, 74, 30, 100, 77, 83, 15, 41, 112, 59, 88, 107, 14, 85, 117, 18, 63, 16, 118, 24, 76, 17, 102, 12, 66, 105, 71, 25, 87, 61, 9, 50, 45, 97, 82, 42, 111, 49, 43, 104, 75, 29, 38, 103, 72, 20, 26, 13, 101, 106, 108, 121, 37, 81, 80, 115, 89, 39, 28, 67, 78, 40, 6, 84, 98, 58, 119, 110, 92, 36, 56, 70, 90, 62, 94, 79, 19, 57, 52, 73, 32, 120, 34, 5, 114, 60, 96, 54, 68, 116, 91, 46, 113, 3, 35, 95, 48, 109, 10, 4, 51, 23, 53, 86, 47, 7, 99, 44, 31, 11, 64, 69, 27, 8, 65, 55, 22, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 0.57", "11 -0.15", "12 -0.15", "13 0.2", "14 -0.15", "15 -0.15", "16 0.06", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.57", "24 0.44", "25 0.14", "26 0.17", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.48", "30 -0.15", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "4 -0.73", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.37", "5 -0.62", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.44", "7 0.12", "8 -0.14", "9 -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 { 1, 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 23 hydrophobe", "1 4 donor", "1 5 acceptor", "6 5 26 27 28 29 30 rings", "6 7 9 11 12 14 15 rings", "6 8 17 18 19 20 21 rings" } } }, count { heavy-atom 30, 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 2 } } }