PC-Compounds ::= { { id { id cid 60159691 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 3, 4, 8, 11, 13, 25, 15, 28, 10, 27, 23, 12, 30, 23, 24, 38, 24, 13, 14, 16, 17, 18, 15, 31, 20, 21, 32, 22, 33, 20, 34, 21, 22, 23, 35, 36, 37, 26, 39, 40, 41, 27, 42, 29, 43, 44, 45, 46, 47, 48 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, 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, 48 }, conformers { { x { { -36544, 10, -4 }, { -47079, 10, -4 }, { -50593, 10, -4 }, { -30777, 10, -4 }, { -167, 10, -2 }, { 65748, 10, -4 }, { 32148, 10, -4 }, { -27191, 10, -4 }, { 33909, 10, -4 }, { 52661, 10, -4 }, { -33988, 10, -4 }, { -13505, 10, -4 }, { -39546, 10, -4 }, { -26311, 10, -4 }, { -2419, 10, -3 }, { -4557, 10, -4 }, { -9084, 10, -4 }, { -37426, 10, -4 }, { 13234, 10, -4 }, { -29748, 10, -4 }, { 8811, 10, -4 }, { 4285, 10, -4 }, { 27172, 10, -4 }, { 47305, 10, -4 }, { -52342, 10, -4 }, { 56447, 10, -4 }, { 67882, 10, -4 }, { -11316, 10, -4 }, { 81295, 10, -4 }, { -3214, 10, -3 }, { -22125, 10, -4 }, { -7658, 10, -4 }, { -15975, 10, -4 }, { -41406, 10, -4 }, { -28122, 10, -4 }, { 15483, 10, -4 }, { 7501, 10, -4 }, { 28909, 10, -4 }, { -58055, 10, -4 }, { -59359, 10, -4 }, { -44373, 10, -4 }, { 55232, 10, -4 }, { -4247, 10, -4 }, { -19225, 10, -4 }, { -5652, 10, -4 }, { 88858, 10, -4 }, { 83643, 10, -4 }, { 82038, 10, -4 } }, y { { 8618, 10, -4 }, { 7248, 10, -4 }, { 1219, 10, -3 }, { 4279, 10, -4 }, { -36458, 10, -4 }, { -12318, 10, -4 }, { 17501, 10, -4 }, { 21454, 10, -4 }, { 2677, 10, -4 }, { -10599, 10, -4 }, { -4284, 10, -4 }, { 19011, 10, -4 }, { -348, 10, -3 }, { -15367, 10, -4 }, { -25642, 10, -4 }, { 1507, 10, -3 }, { 20573, 10, -4 }, { -13755, 10, -4 }, { 14252, 10, -4 }, { -24837, 10, -4 }, { 1269, 10, -3 }, { 18193, 10, -4 }, { 11771, 10, -4 }, { -1835, 10, -4 }, { 7187, 10, -4 }, { 2285, 10, -4 }, { -4594, 10, -4 }, { -36637, 10, -4 }, { -5196, 10, -4 }, { 27698, 10, -4 }, { -15626, 10, -4 }, { 14132, 10, -4 }, { 23609, 10, -4 }, { -13839, 10, -4 }, { -32818, 10, -4 }, { 1007, 10, -3 }, { 19413, 10, -4 }, { -188, 10, -3 }, { 16449, 10, -4 }, { -1084, 10, -4 }, { 7371, 10, -4 }, { 9176, 10, -4 }, { -2842, 10, -3 }, { -36855, 10, -4 }, { -4595, 10, -3 }, { -2021, 10, -4 }, { -15401, 10, -4 }, { 1332, 10, -4 } }, z { { 15, 10, -1 }, { -13328, 10, -4 }, { 14367, 10, -4 }, { 2758, 10, -3 }, { 1029, 10, -4 }, { 6921, 10, -4 }, { -14459, 10, -4 }, { 8328, 10, -4 }, { 3645, 10, -4 }, { 11267, 10, -4 }, { 3156, 10, -4 }, { 5064, 10, -4 }, { -9613, 10, -4 }, { 6733, 10, -4 }, { -2459, 10, -4 }, { 15013, 10, -4 }, { -8074, 10, -4 }, { -18805, 10, -4 }, { -1313, 10, -4 }, { -15226, 10, -4 }, { 11823, 10, -4 }, { -11261, 10, -4 }, { -4631, 10, -4 }, { 2723, 10, -4 }, { -26584, 10, -4 }, { -7127, 10, -4 }, { -4038, 10, -4 }, { 14242, 10, -4 }, { -9977, 10, -4 }, { 1825, 10, -4 }, { 16719, 10, -4 }, { 25375, 10, -4 }, { -15913, 10, -4 }, { -28891, 10, -4 }, { -2242, 10, -3 }, { 19981, 10, -4 }, { -21572, 10, -4 }, { 11219, 10, -4 }, { -2781, 10, -3 }, { -28113, 10, -4 }, { -34097, 10, -4 }, { -15343, 10, -4 }, { 15825, 10, -4 }, { 21817, 10, -4 }, { 15288, 10, -4 }, { -2732, 10, -4 }, { -13154, 10, -4 }, { -1873, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395F6CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 845033, 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 { 5077, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10369192 42 14562535063392723258", "10391435 84 18339353167735568770", "105312 117 13695586650830656128", "107951 10 16733255769297608339", "11045977 3 17704069595175624728", "11315181 36 17846495950154431724", "11524674 6 17632296735714756782", "12596602 18 14117795825914722614", "12633257 1 18060151950004530641", "14251740 79 18411131446316191655", "14279260 333 15069440667890860176", "14713325 29 11241979165447730449", "14840074 17 18187930538643651434", "14844126 61 17489590086643311239", "15163728 17 11891318825700283896", "15183329 4 17748820809284120246", "15537594 2 18113623369964853754", "15799311 1 18271823293697906550", "16993438 75 13397251672773680754", "17857418 61 18410571786872156604", "18393751 57 8142082113229083789", "19958102 18 18337391535643882766", "20775438 99 16257250023871062439", "20775530 9 16695261324250086327", "23198884 109 15285635469674340053", "23428019 142 18187642552734507298", "23466295 7 18117848926141863483", "23559900 14 18270672198933273992", "249057 3 18335700520503326141", "3383291 50 18131069376660973231", "395649 100 18335987558622740422", "397830 11 17632283611101808888", "4015057 19 17702934954678304721", "463206 1 18334019419253739058", "484985 159 18409452526885001259", "5265222 85 18259979383643403916", "57527585 103 18191608525657037255", "57816373 69 18127405641330418890", "58260988 521 18041857185833100011", "6700243 42 11750074355458548904", "70251023 43 17469888148302388267", "7226269 152 18202285775156316649" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5505, 10, -1 }, { 1567, 10, -2 }, { 32, 10, -1 }, { 203, 10, -2 }, { 3481, 10, -2 }, { 284, 10, -2 }, { 1, 10, -1 }, { 383, 10, -2 }, { 446, 10, -2 }, { -293, 10, -2 }, { -49, 10, -2 }, { -294, 10, -2 }, { -19, 10, -2 }, { -11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1169939, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3086, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 24, 51, 54, 5, 21, 52, 37, 50, 39, 55, 12, 15, 42, 45, 40, 28, 23, 29, 44, 25, 10, 16, 26, 38, 46, 6, 7, 19, 14, 48, 4, 35, 47, 41, 34, 17, 49, 2, 22, 27, 31, 3, 18, 20, 30, 13, 33, 8, 36, 53, 11, 43, 9, 32 } } } } }, 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 1.45", "10 -0.41", "11 -0.01", "12 0.2", "13 0.08", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.54", "24 0.35", "25 0.28", "26 -0.15", "27 -0.04", "28 0.28", "29 0.18", "3 -0.65", "30 0.42", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "4 -0.65", "42 0.15", "5 -0.36", "6 -0.02", "7 -0.57", "8 -0.76", "9 -0.49" } }, { 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 { 8, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 6 10 24 26 27 rings", "6 11 13 14 15 18 20 rings", "6 12 16 17 19 21 22 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 29 } } }