PC-Compounds ::= { { id { id cid 25138013 }, 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 }, element { o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23 }, aid2 { 20, 39, 24, 8, 13, 26, 9, 11, 27, 11, 13, 13, 23, 24, 37, 38, 10, 14, 17, 18, 12, 25, 19, 15, 24, 16, 28, 16, 29, 30, 20, 31, 21, 32, 23, 33, 22, 22, 34, 35, 36 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 7864, 10, -4 }, { -28988, 10, -4 }, { -16215, 10, -4 }, { 27625, 10, -4 }, { 5451, 10, -4 }, { 1133, 10, -4 }, { -1109, 10, -3 }, { -23626, 10, -4 }, { 2788, 10, -3 }, { -19517, 10, -4 }, { 18475, 10, -4 }, { -26839, 10, -4 }, { -2546, 10, -4 }, { -35059, 10, -4 }, { -38272, 10, -4 }, { -42381, 10, -4 }, { 17627, 10, -4 }, { 38376, 10, -4 }, { 23515, 10, -4 }, { 17871, 10, -4 }, { 38619, 10, -4 }, { 28367, 10, -4 }, { 14291, 10, -4 }, { -22561, 10, -4 }, { -10999, 10, -4 }, { -21448, 10, -4 }, { 35547, 10, -4 }, { -3836, 10, -3 }, { -44142, 10, -4 }, { -5128, 10, -3 }, { 9411, 10, -4 }, { 46429, 10, -4 }, { 33997, 10, -4 }, { 4679, 10, -3 }, { 28672, 10, -4 }, { 17314, 10, -4 }, { -5189, 10, -4 }, { -7965, 10, -4 }, { 9628, 10, -4 } }, y { { -2762, 10, -3 }, { -32818, 10, -4 }, { 24224, 10, -4 }, { 8599, 10, -4 }, { 16259, 10, -4 }, { 39868, 10, -4 }, { -20829, 10, -4 }, { 12231, 10, -4 }, { -4738, 10, -4 }, { 1197, 10, -4 }, { 19197, 10, -4 }, { -10666, 10, -4 }, { 26915, 10, -4 }, { 11403, 10, -4 }, { -11495, 10, -4 }, { -46, 10, -3 }, { -9613, 10, -4 }, { -13118, 10, -4 }, { 32043, 10, -4 }, { -22867, 10, -4 }, { -26373, 10, -4 }, { -31247, 10, -4 }, { 42082, 10, -4 }, { -22173, 10, -4 }, { 2307, 10, -4 }, { 32484, 10, -4 }, { 11217, 10, -4 }, { 19925, 10, -4 }, { -20625, 10, -4 }, { -1104, 10, -4 }, { -3459, 10, -4 }, { -9456, 10, -4 }, { 34271, 10, -4 }, { -32898, 10, -4 }, { -41592, 10, -4 }, { 52499, 10, -4 }, { -12637, 10, -4 }, { -28703, 10, -4 }, { -36965, 10, -4 } }, z { { 18983, 10, -4 }, { -11887, 10, -4 }, { 2361, 10, -4 }, { -5751, 10, -4 }, { -1658, 10, -4 }, { 51, 10, -3 }, { -19748, 10, -4 }, { 2823, 10, -4 }, { -1367, 10, -4 }, { -4654, 10, -4 }, { -36, 10, -2 }, { -4183, 10, -4 }, { 305, 10, -4 }, { 10772, 10, -4 }, { 3766, 10, -4 }, { 11242, 10, -4 }, { 6738, 10, -4 }, { -5135, 10, -4 }, { -3627, 10, -4 }, { 11076, 10, -4 }, { -795, 10, -4 }, { 7311, 10, -4 }, { -1498, 10, -4 }, { -11982, 10, -4 }, { -112, 10, -2 }, { 5108, 10, -4 }, { -11553, 10, -4 }, { 16657, 10, -4 }, { 4303, 10, -4 }, { 17435, 10, -4 }, { 10192, 10, -4 }, { -11451, 10, -4 }, { -5185, 10, -4 }, { -3729, 10, -4 }, { 10623, 10, -4 }, { -134, 10, -3 }, { -20368, 10, -4 }, { -25346, 10, -4 }, { 21021, 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 "017F935D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 92621, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45672, 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 { "10616163 171 17472140575064578162", "10721379 63 17541043971202150399", "11014199 57 18341043094789475654", "12156800 1 12601268917972779247", "12553582 1 18337950082696331374", "12788726 201 18119823408844666690", "13140716 1 18051977214249028952", "13402501 40 16461919757994081651", "13583140 156 18187369839933626603", "138480 1 18409171008546965888", "14081887 123 18051669098190840704", "14117953 113 18054512396658545053", "14178342 30 18127680750200473577", "15403338 16 17389666281096264435", "16110190 28 18270686368277731354", "19026451 147 17838022129861316023", "19319366 153 18115046150775070550", "19930381 70 17903645420787473971", "20291156 8 18336550391466962336", "21634736 98 18410579500327439150", "23598288 3 17829036615901246170", "238 59 17903631126893368674", "238918 7 17047094642379565494", "352729 6 17256803391575920556", "6287921 2 18199460129326049706", "7097593 13 18341052998988724421", "9981440 41 17546720916838584160" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45727, 10, -2 }, { 712, 10, -2 }, { 551, 10, -2 }, { 122, 10, -2 }, { 121, 10, -2 }, { 395, 10, -2 }, { 4, 10, -2 }, { -47, 10, -1 }, { -87, 10, -2 }, { -24, 10, -1 }, { 43, 10, -2 }, { 46, 10, -2 }, { -111, 10, -2 }, { -174, 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 { 996826, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2444, 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 { 1, 96, 83, 26, 29, 112, 118, 121, 79, 54, 75, 129, 81, 80, 113, 141, 49, 2, 22, 52, 105, 91, 23, 117, 131, 97, 13, 50, 130, 47, 142, 93, 43, 44, 25, 74, 127, 11, 111, 90, 123, 71, 143, 3, 88, 58, 51, 125, 55, 120, 60, 116, 78, 124, 65, 92, 147, 4, 136, 33, 115, 138, 32, 85, 100, 145, 72, 135, 39, 14, 84, 5, 139, 89, 66, 70, 24, 41, 76, 69, 68, 104, 45, 114, 21, 87, 8, 119, 27, 94, 109, 6, 106, 86, 102, 103, 38, 128, 134, 20, 108, 133, 56, 122, 9, 126, 34, 63, 95, 40, 140, 37, 62, 144, 137, 110, 46, 53, 12, 77, 146, 31, 57, 61, 99, 59, 107, 16, 17, 48, 98, 18, 73, 7, 28, 101, 10, 35, 15, 82, 67, 42, 132, 30, 64, 36, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.53", "10 -0.15", "11 0.41", "12 0.09", "13 0.72", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 0.16", "24 0.54", "25 0.15", "26 0.4", "27 0.4", "28 0.15", "29 0.15", "3 -0.6", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.37", "39 0.45", "4 -0.6", "5 -0.62", "6 -0.62", "7 -0.8", "8 0.1", "9 0.1" } }, { 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 { 5, 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 1 donor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 7 donor", "4 3 5 6 13 cation", "6 5 6 11 13 19 23 rings", "6 8 10 12 14 15 16 rings", "6 9 17 18 20 21 22 rings" } } }, count { heavy-atom 24, 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 112 } } }