PC-Compounds ::= { { id { id cid 29924574 }, 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 }, element { s, s, o, o, o, o, o, o, o, n, n, n, n, n, 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 }, charge { { aid 9, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 23, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 4, 5, 11, 15, 3, 6, 16, 20, 24, 27, 25, 28, 21, 15, 19, 21, 21, 22, 34, 22, 24, 22, 25, 16, 17, 18, 29, 19, 30, 31, 23, 32, 33, 35, 36, 37, 26, 26, 38, 39, 40, 41, 42, 43, 44 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 6, bottom 16, below -1, parity clockwise, type tetrahedral }, planar { left 11, ltop -1, lbottom 1, right 21, rtop 9, rbottom 12, parity any, 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 }, conformers { { x { { 21419, 10, -4 }, { 18214, 10, -4 }, { 8249, 10, -4 }, { 22341, 10, -4 }, { 25309, 10, -4 }, { 24214, 10, -4 }, { -29712, 10, -4 }, { -55288, 10, -4 }, { 8658, 10, -4 }, { 40485, 10, -4 }, { 6222, 10, -4 }, { -10476, 10, -4 }, { -20022, 10, -4 }, { -33028, 10, -4 }, { 31446, 10, -4 }, { 30355, 10, -4 }, { 39105, 10, -4 }, { 48545, 10, -4 }, { 48822, 10, -4 }, { -374, 10, -3 }, { 238, 10, -3 }, { -21734, 10, -4 }, { -11984, 10, -4 }, { -30966, 10, -4 }, { -43574, 10, -4 }, { -43124, 10, -4 }, { -16951, 10, -4 }, { -55166, 10, -4 }, { 38726, 10, -4 }, { 55458, 10, -4 }, { 5599, 10, -3 }, { -1409, 10, -4 }, { -9443, 10, -4 }, { -12485, 10, -4 }, { -13678, 10, -4 }, { -6665, 10, -4 }, { -21636, 10, -4 }, { -5175, 10, -3 }, { -17591, 10, -4 }, { -14157, 10, -4 }, { -9305, 10, -4 }, { -65152, 10, -4 }, { -48039, 10, -4 }, { -5296, 10, -3 } }, y { { -10529, 10, -4 }, { 19765, 10, -4 }, { 16489, 10, -4 }, { -848, 10, -4 }, { -24396, 10, -4 }, { 33321, 10, -4 }, { 13874, 10, -4 }, { -4205, 10, -4 }, { -24436, 10, -4 }, { -14166, 10, -4 }, { -999, 10, -3 }, { -16047, 10, -4 }, { -98, 10, -3 }, { -10181, 10, -4 }, { -4823, 10, -4 }, { 7678, 10, -4 }, { 10795, 10, -4 }, { 1445, 10, -4 }, { -10779, 10, -4 }, { 24104, 10, -4 }, { -16686, 10, -4 }, { -8705, 10, -4 }, { 19929, 10, -4 }, { 5889, 10, -4 }, { -3031, 10, -4 }, { 5248, 10, -4 }, { 14146, 10, -4 }, { -1288, 10, -3 }, { 2041, 10, -3 }, { 3649, 10, -4 }, { -18419, 10, -4 }, { 34791, 10, -4 }, { 22433, 10, -4 }, { -21605, 10, -4 }, { 9135, 10, -4 }, { 22318, 10, -4 }, { 25069, 10, -4 }, { 10876, 10, -4 }, { 20852, 10, -4 }, { 4208, 10, -4 }, { 18086, 10, -4 }, { -12732, 10, -4 }, { -9399, 10, -4 }, { -23181, 10, -4 } }, z { { -15593, 10, -4 }, { -1917, 10, -4 }, { 10353, 10, -4 }, { -26499, 10, -4 }, { -1798, 10, -3 }, { 648, 10, -4 }, { -24031, 10, -4 }, { 11553, 10, -4 }, { 8554, 10, -4 }, { 1163, 10, -4 }, { -9483, 10, -4 }, { 6186, 10, -4 }, { -9088, 10, -4 }, { 8992, 10, -4 }, { -2549, 10, -4 }, { 3323, 10, -4 }, { 13671, 10, -4 }, { 17772, 10, -4 }, { 11254, 10, -4 }, { 10602, 10, -4 }, { 1057, 10, -4 }, { 1809, 10, -4 }, { 22593, 10, -4 }, { -12973, 10, -4 }, { 4552, 10, -4 }, { -6479, 10, -4 }, { -30322, 10, -4 }, { 22833, 10, -4 }, { 18718, 10, -4 }, { 25825, 10, -4 }, { 14077, 10, -4 }, { 11374, 10, -4 }, { 1418, 10, -4 }, { 14457, 10, -4 }, { 22696, 10, -4 }, { 31865, 10, -4 }, { 22688, 10, -4 }, { -982, 10, -3 }, { -38942, 10, -4 }, { -3398, 10, -3 }, { -23552, 10, -4 }, { 273, 10, -2 }, { 30384, 10, -4 }, { 19839, 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 "01C89CDE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 699872, 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 { 45734, 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 { "12166972 35 17968105200641027726", "12422481 6 16986621688247136065", "12553582 1 17846221089380079248", "12596602 18 15791447145374107076", "12633257 1 18339639061210370419", "12788726 201 17988095455731854208", "13140716 1 18057878246316259786", "13583140 156 18114727274911935719", "13782708 43 18259989310062157971", "14251757 17 18263067847449771545", "14840074 17 17275101751631860816", "17349148 13 18201712951431511512", "17357779 13 18130222654059565252", "18785283 64 18265903647147241873", "20511986 3 16271630214073735299", "21033648 29 18189030076141386032", "238 59 17838014390656906773", "3472631 163 14548738417452418403", "3524813 1 18333726923106058237", "445580 8 17203612613679596965", "469060 322 17822873978203515489", "508706 21 17532640257516495879", "7495541 125 18041286551275636155" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51794, 10, -2 }, { 1029, 10, -2 }, { 264, 10, -2 }, { 25, 10, -1 }, { 507, 10, -2 }, { 1, 10, 0 }, { 126, 10, -2 }, { -213, 10, -2 }, { -509, 10, -2 }, { -156, 10, -2 }, { -29, 10, -2 }, { 148, 10, -2 }, { 39, 10, -2 }, { 169, 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 { 1060534, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3004, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 129, 112, 71, 83, 79, 36, 58, 124, 87, 140, 14, 120, 45, 55, 137, 108, 105, 37, 99, 41, 121, 97, 109, 85, 118, 26, 42, 100, 84, 1, 89, 74, 39, 114, 50, 125, 133, 19, 59, 31, 63, 86, 107, 34, 92, 62, 143, 52, 69, 54, 119, 21, 64, 17, 40, 117, 141, 104, 76, 88, 56, 93, 29, 122, 44, 101, 9, 139, 126, 61, 53, 70, 94, 22, 11, 80, 95, 103, 43, 81, 78, 30, 20, 72, 49, 47, 91, 102, 68, 130, 35, 60, 144, 32, 98, 6, 4, 116, 82, 16, 51, 106, 57, 77, 127, 10, 90, 33, 5, 132, 46, 23, 138, 136, 134, 25, 110, 38, 7, 75, 8, 24, 66, 145, 12, 67, 111, 65, 13, 115, 73, 131, 135, 48, 113, 96, 18, 28, 27, 15, 123, 142, 128, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.5", "10 -0.62", "11 -0.64", "12 -0.55", "13 -0.62", "14 -0.62", "15 0.3", "16 0.06", "17 -0.15", "18 -0.15", "19 0.16", "2 0.49", "20 0.28", "21 0.36", "22 0.72", "24 0.39", "25 0.39", "26 -0.15", "27 0.28", "28 0.28", "29 0.15", "3 -0.33", "30 0.15", "31 0.15", "34 0.4", "38 0.15", "4 -0.65", "5 -0.65", "6 -0.5", "7 -0.36", "8 -0.36", "9 -0.86" } }, { 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 { 9, 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 { "9", "1 10 acceptor", "1 11 donor", "1 12 donor", "1 4 acceptor", "1 5 acceptor", "1 8 acceptor", "4 12 13 14 22 cation", "6 10 15 16 17 18 19 rings", "6 13 14 22 24 25 26 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }