PC-Compounds ::= { { id { id cid 25041869 }, 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 }, element { s, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 4, 5, 8, 10, 26, 29, 13, 17, 9, 11, 12, 23, 38, 10, 13, 17, 15, 30, 31, 16, 32, 33, 14, 18, 19, 20, 34, 35, 21, 36, 37, 18, 22, 24, 39, 40, 41, 42, 43, 44, 45, 25, 46, 26, 47, 48, 25, 49, 50, 27, 28, 51, 29, 52, 53 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 5402, 10, -4 }, { 45836, 10, -4 }, { -34391, 10, -4 }, { 3042, 10, -4 }, { 2582, 10, -4 }, { 13067, 10, -4 }, { -21494, 10, -4 }, { 21898, 10, -4 }, { -15491, 10, -4 }, { -3582, 10, -4 }, { -24816, 10, -4 }, { -27043, 10, -4 }, { -23472, 10, -4 }, { -18023, 10, -4 }, { -14009, 10, -4 }, { -40495, 10, -4 }, { 2174, 10, -4 }, { -5656, 10, -4 }, { -25383, 10, -4 }, { -17232, 10, -4 }, { -46526, 10, -4 }, { -607, 10, -4 }, { 28167, 10, -4 }, { -20335, 10, -4 }, { -7964, 10, -4 }, { 424, 10, -2 }, { 53806, 10, -4 }, { 6552, 10, -3 }, { 62622, 10, -4 }, { -25587, 10, -4 }, { -34618, 10, -4 }, { -28246, 10, -4 }, { -20377, 10, -4 }, { -4397, 10, -4 }, { -12518, 10, -4 }, { -47555, 10, -4 }, { -39404, 10, -4 }, { 24716, 10, -4 }, { -35059, 10, -4 }, { -18333, 10, -4 }, { -9199, 10, -4 }, { -26537, 10, -4 }, { -48175, 10, -4 }, { -56157, 10, -4 }, { -39926, 10, -4 }, { 9021, 10, -4 }, { 27866, 10, -4 }, { 22441, 10, -4 }, { -26059, 10, -4 }, { -4042, 10, -4 }, { 53799, 10, -4 }, { 75563, 10, -4 }, { 6956, 10, -3 } }, y { { -16176, 10, -4 }, { 9034, 10, -4 }, { 6225, 10, -4 }, { -26843, 10, -4 }, { -18407, 10, -4 }, { 12716, 10, -4 }, { -16256, 10, -4 }, { -11416, 10, -4 }, { -4225, 10, -4 }, { -224, 10, -3 }, { -20313, 10, -4 }, { -2437, 10, -3 }, { 7626, 10, -4 }, { 21142, 10, -4 }, { -15818, 10, -4 }, { -18819, 10, -4 }, { 11227, 10, -4 }, { 22887, 10, -4 }, { 32325, 10, -4 }, { -19431, 10, -4 }, { -26703, 10, -4 }, { 35789, 10, -4 }, { -11491, 10, -4 }, { 45169, 10, -4 }, { 46899, 10, -4 }, { -6676, 10, -4 }, { -13346, 10, -4 }, { -5453, 10, -4 }, { 6946, 10, -4 }, { -31244, 10, -4 }, { -16398, 10, -4 }, { -34779, 10, -4 }, { -24747, 10, -4 }, { -20375, 10, -4 }, { -4974, 10, -4 }, { -18817, 10, -4 }, { -8379, 10, -4 }, { -3493, 10, -4 }, { 3125, 10, -3 }, { -30259, 10, -4 }, { -16095, 10, -4 }, { -14656, 10, -4 }, { -37143, 10, -4 }, { -22401, 10, -4 }, { -26516, 10, -4 }, { 37391, 10, -4 }, { -21679, 10, -4 }, { -5024, 10, -4 }, { 53823, 10, -4 }, { 56901, 10, -4 }, { -23406, 10, -4 }, { -8705, 10, -4 }, { 14879, 10, -4 } }, z { { -10852, 10, -4 }, { -2511, 10, -4 }, { 9995, 10, -4 }, { -1281, 10, -4 }, { -24923, 10, -4 }, { -13601, 10, -4 }, { 2652, 10, -4 }, { -9634, 10, -4 }, { 99, 10, -4 }, { -581, 10, -3 }, { 16226, 10, -4 }, { -8079, 10, -4 }, { 4566, 10, -4 }, { 2341, 10, -4 }, { 26003, 10, -4 }, { -12642, 10, -4 }, { -8188, 10, -4 }, { -3814, 10, -4 }, { 6469, 10, -4 }, { 40437, 10, -4 }, { -24185, 10, -4 }, { -5865, 10, -4 }, { 3732, 10, -4 }, { 4417, 10, -4 }, { -1743, 10, -4 }, { 3371, 10, -4 }, { 7268, 10, -4 }, { 5403, 10, -4 }, { 149, 10, -4 }, { 16806, 10, -4 }, { 19166, 10, -4 }, { -4831, 10, -4 }, { -16727, 10, -4 }, { 2336, 10, -3 }, { 25747, 10, -4 }, { -425, 10, -3 }, { -15816, 10, -4 }, { -15555, 10, -4 }, { 11297, 10, -4 }, { 41597, 10, -4 }, { 4708, 10, -3 }, { 43671, 10, -4 }, { -21337, 10, -4 }, { -27099, 10, -4 }, { -32916, 10, -4 }, { -10644, 10, -4 }, { 7753, 10, -4 }, { 10485, 10, -4 }, { 7627, 10, -4 }, { -3335, 10, -4 }, { 1127, 10, -3 }, { 7791, 10, -4 }, { -2254, 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 "017E1BCD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 701812, 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 { 5586, 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 { "10366900 7 18261385672633525570", "10906281 52 18265917794780200717", "10930396 42 17837168862346934738", "11578080 2 17559413360946598867", "12156800 1 17907816753312705217", "12160290 23 18118425967650705613", "12166972 35 17771335663415995143", "12293681 160 18041821962115260619", "12788726 201 18261658312197610186", "13004483 165 18198605795816636534", "13140716 1 18336559299234636305", "133893 2 17764888174511682267", "14068700 675 17630598127863187759", "14844126 61 18409729564695745418", "15361156 5 18264222335513771286", "16087824 20 18270112415467904925", "16992727 255 18190440694300736157", "17980427 23 17987806335907865943", "20101258 96 18338804510816533032", "21049683 118 17903050267280232344", "244849 19 13407376125970151782", "283562 15 18337942433412591286", "3380486 145 18129961004251025051", "3380486 77 17913777390287925175", "376196 1 17473554546933872205", "469060 322 18272372018023720190", "5104073 3 18261945251575202816", "57527452 28 16271347721806942191", "57527585 103 17677637339601382819", "7808743 9 18268706117998397072", "9981440 41 18268429027745374482" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57107, 10, -2 }, { 992, 10, -2 }, { 51, 10, -1 }, { 226, 10, -2 }, { 2058, 10, -2 }, { 706, 10, -2 }, { 191, 10, -2 }, { -466, 10, -2 }, { -27, 10, -2 }, { -569, 10, -2 }, { -8, 10, -2 }, { -273, 10, -2 }, { -269, 10, -2 }, { -134, 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 { 1189882, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3249, 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, 63, 26, 50, 55, 37, 39, 60, 43, 53, 29, 13, 36, 2, 20, 28, 48, 23, 44, 25, 33, 57, 42, 21, 16, 7, 35, 17, 62, 54, 58, 41, 10, 46, 18, 49, 45, 6, 27, 56, 14, 59, 32, 11, 22, 24, 51, 9, 34, 52, 61, 19, 47, 38, 30, 40, 64, 5, 8, 31, 3, 12, 4, 15 } } } } }, 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 1.45", "11 0.37", "12 0.37", "13 0.47", "14 0.09", "17 0.47", "18 0.09", "19 -0.15", "2 -0.08", "22 -0.15", "23 0.54", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.11", "3 -0.57", "38 0.42", "39 0.15", "4 -0.65", "46 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 -0.84", "8 -0.91", "9 0.11" } }, { 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 { "11", "1 20 hydrophobe", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "5 2 26 27 28 29 rings", "6 14 18 19 22 24 25 rings", "6 9 10 13 14 17 18 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 1 } } }