PC-Compounds ::= { { id { id cid 16064038 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { f, f, f, f, f, f, f, o, o, n, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 28, 28, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 42, 42, 43, 43, 44 }, aid2 { 41, 45, 45, 45, 46, 46, 46, 20, 61, 29, 14, 17, 19, 16, 21, 22, 22, 26, 25, 29, 31, 15, 16, 20, 18, 47, 48, 49, 50, 18, 51, 52, 53, 54, 21, 55, 56, 57, 58, 59, 60, 23, 24, 62, 25, 27, 26, 63, 30, 32, 29, 33, 34, 35, 36, 37, 64, 65, 66, 38, 67, 39, 40, 68, 69, 70, 71, 72, 73, 41, 74, 75, 76, 77, 41, 78, 42, 79, 43, 80, 44, 46, 44, 45, 81 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 10, top 15, bottom 16, below 20, parity any, type tetrahedral } }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { -25891, 10, -4 }, { -58787, 10, -4 }, { -59196, 10, -4 }, { -74534, 10, -4 }, { -39636, 10, -4 }, { -60432, 10, -4 }, { -44975, 10, -4 }, { 66935, 10, -4 }, { -5181, 10, -4 }, { 75288, 10, -4 }, { 47938, 10, -4 }, { 31488, 10, -4 }, { -4823, 10, -4 }, { 71486, 10, -4 }, { 83847, 10, -4 }, { 58929, 10, -4 }, { 88645, 10, -4 }, { 95253, 10, -4 }, { 65559, 10, -4 }, { 69145, 10, -4 }, { 51321, 10, -4 }, { 34617, 10, -4 }, { 2535, 10, -3 }, { 12011, 10, -4 }, { 8399, 10, -4 }, { 18425, 10, -4 }, { 2125, 10, -4 }, { -26008, 10, -4 }, { -11298, 10, -4 }, { -4372, 10, -4 }, { -12339, 10, -4 }, { -843, 10, -4 }, { -36007, 10, -4 }, { -26334, 10, -4 }, { -30171, 10, -4 }, { -13836, 10, -4 }, { -1443, 10, -4 }, { -10308, 10, -4 }, { -37334, 10, -4 }, { -43768, 10, -4 }, { -16803, 10, -4 }, { -46421, 10, -4 }, { -52855, 10, -4 }, { -54182, 10, -4 }, { -61143, 10, -4 }, { -47842, 10, -4 }, { 85865, 10, -4 }, { 82929, 10, -4 }, { 55905, 10, -4 }, { 6114, 10, -3 }, { 88174, 10, -4 }, { 94187, 10, -4 }, { 103757, 10, -4 }, { 98739, 10, -4 }, { 67829, 10, -4 }, { 66077, 10, -4 }, { 77866, 10, -4 }, { 60467, 10, -4 }, { 44523, 10, -4 }, { 50402, 10, -4 }, { 65498, 10, -4 }, { 28137, 10, -4 }, { 16313, 10, -4 }, { -19536, 10, -4 }, { -5252, 10, -4 }, { -17169, 10, -4 }, { 4233, 10, -4 }, { -35627, 10, -4 }, { -25798, 10, -4 }, { -18073, 10, -4 }, { -28793, 10, -4 }, { -40695, 10, -4 }, { -2416, 10, -3 }, { -18982, 10, -4 }, { 9082, 10, -4 }, { -3866, 10, -4 }, { -7396, 10, -4 }, { -12598, 10, -4 }, { -31166, 10, -4 }, { -43019, 10, -4 }, { -61261, 10, -4 } }, y { { 4037, 10, -3 }, { -19731, 10, -4 }, { 1851, 10, -4 }, { -8195, 10, -4 }, { 17727, 10, -4 }, { 19491, 10, -4 }, { 29388, 10, -4 }, { -10466, 10, -4 }, { -22511, 10, -4 }, { 9833, 10, -4 }, { 15, 10, -4 }, { -16869, 10, -4 }, { -15612, 10, -4 }, { -2508, 10, -4 }, { -11649, 10, -4 }, { -9525, 10, -4 }, { 8047, 10, -4 }, { -2064, 10, -4 }, { 14307, 10, -4 }, { 139, 10, -3 }, { 13692, 10, -4 }, { -393, 10, -3 }, { 5802, 10, -4 }, { 201, 10, -3 }, { -11211, 10, -4 }, { -2018, 10, -3 }, { 12016, 10, -4 }, { -26569, 10, -4 }, { -21399, 10, -4 }, { 19489, 10, -4 }, { -14342, 10, -4 }, { 14121, 10, -4 }, { -1556, 10, -3 }, { -39297, 10, -4 }, { -31248, 10, -4 }, { 29066, 10, -4 }, { 17519, 10, -4 }, { 237, 10, -2 }, { -4269, 10, -4 }, { -16842, 10, -4 }, { 31172, 10, -4 }, { 5738, 10, -4 }, { -6835, 10, -4 }, { 4457, 10, -4 }, { -82, 10, -2 }, { 17813, 10, -4 }, { -17582, 10, -4 }, { -18633, 10, -4 }, { -17747, 10, -4 }, { -14044, 10, -4 }, { 3921, 10, -4 }, { 17475, 10, -4 }, { -7059, 10, -4 }, { 271, 10, -3 }, { 24623, 10, -4 }, { 8162, 10, -4 }, { 6477, 10, -4 }, { 7956, 10, -4 }, { 17177, 10, -4 }, { 20509, 10, -4 }, { -7919, 10, -4 }, { 16094, 10, -4 }, { -3067, 10, -3 }, { -6189, 10, -4 }, { -12304, 10, -4 }, { -23538, 10, -4 }, { 8536, 10, -4 }, { -44884, 10, -4 }, { -38016, 10, -4 }, { -45993, 10, -4 }, { -23526, 10, -4 }, { -34343, 10, -4 }, { -39852, 10, -4 }, { 3499, 10, -3 }, { 19613, 10, -4 }, { 7315, 10, -4 }, { 24253, 10, -4 }, { 25367, 10, -4 }, { -3101, 10, -4 }, { -25539, 10, -4 }, { 12263, 10, -4 } }, z { { 16412, 10, -4 }, { 27864, 10, -4 }, { 29971, 10, -4 }, { 1828, 10, -3 }, { -30555, 10, -4 }, { -24655, 10, -4 }, { -12994, 10, -4 }, { 26294, 10, -4 }, { -21567, 10, -4 }, { -2957, 10, -4 }, { -3282, 10, -4 }, { -4646, 10, -4 }, { 63, 10, -3 }, { 4231, 10, -4 }, { 331, 10, -3 }, { -1427, 10, -4 }, { -8743, 10, -4 }, { 403, 10, -4 }, { -12889, 10, -4 }, { 18986, 10, -4 }, { -734, 10, -3 }, { -2287, 10, -4 }, { 1088, 10, -4 }, { 2111, 10, -4 }, { -241, 10, -4 }, { -3558, 10, -4 }, { 5634, 10, -4 }, { -10127, 10, -4 }, { -10847, 10, -4 }, { -4191, 10, -4 }, { 13491, 10, -4 }, { 191, 10, -2 }, { -6349, 10, -4 }, { -1331, 10, -4 }, { -24367, 10, -4 }, { -551, 10, -4 }, { -1872, 10, -3 }, { 22739, 10, -4 }, { -14433, 10, -4 }, { 517, 10, -3 }, { 12914, 10, -4 }, { -10994, 10, -4 }, { 8606, 10, -4 }, { 525, 10, -4 }, { 20927, 10, -4 }, { -19634, 10, -4 }, { 12277, 10, -4 }, { -5107, 10, -4 }, { 5175, 10, -4 }, { -11188, 10, -4 }, { -18902, 10, -4 }, { -9073, 10, -4 }, { -4329, 10, -4 }, { 9638, 10, -4 }, { -1582, 10, -3 }, { -21978, 10, -4 }, { 23254, 10, -4 }, { 20209, 10, -4 }, { -1522, 10, -3 }, { 1206, 10, -4 }, { 35567, 10, -4 }, { 3119, 10, -4 }, { -5418, 10, -4 }, { 12749, 10, -4 }, { 21573, 10, -4 }, { 16373, 10, -4 }, { 26929, 10, -4 }, { -3083, 10, -4 }, { 9437, 10, -4 }, { -4045, 10, -4 }, { -32021, 10, -4 }, { -24657, 10, -4 }, { -27575, 10, -4 }, { -8066, 10, -4 }, { -20888, 10, -4 }, { -21839, 10, -4 }, { -2499, 10, -3 }, { 33223, 10, -4 }, { -23299, 10, -4 }, { 11594, 10, -4 }, { 3208, 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 "00F51E2600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1711977, 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 { 55911, 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 { "10165383 225 18411417303066853791", "10290309 65 18339364063345925887", "10462385 53 16702021950892785396", "11135926 11 18059858354973203494", "12082328 90 17240479208973871658", "12104220 1 17846502521296035664", "12788726 201 17916858011225410841", "13692115 27 17984413315717986887", "13811026 1 18040716948143456302", "13911987 19 18271233938259162959", "14028597 1 18040713654220500442", "14040222 275 16486977345520209768", "14068700 675 18271240642582110668", "14294032 229 18201451237910969216", "14856354 85 18131069376443922719", "15183329 4 17604414289667179718", "15274700 242 18339083674905452259", "15276724 80 18130791140173083462", "15328829 1 18260825991308075736", "20766409 102 18196659712493375364", "21223535 225 16988847155004406281", "21792961 116 18334855000376807179", "504579 68 18260842518780100468", "6009941 240 17386001746173916543", "7226269 152 18342172276024321926" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 86408, 10, -2 }, { 2237, 10, -2 }, { 366, 10, -2 }, { 246, 10, -2 }, { 4547, 10, -2 }, { 37, 10, -2 }, { 38, 10, -2 }, { -89, 10, -2 }, { 36, 10, -1 }, { -519, 10, -2 }, { -48, 10, -2 }, { -401, 10, -2 }, { 55, 10, -2 }, { 25, 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 { 1884158, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4743, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 24, 21, 26, 4, 12, 30, 28, 13, 9, 17, 5, 15, 11, 3, 32, 25, 2, 20, 14, 29, 19, 7, 16, 31, 22, 23, 18, 10, 27, 6, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.19", "10 -0.81", "11 -0.84", "12 -0.62", "13 -0.48", "14 0.27", "16 0.37", "17 0.27", "19 0.27", "2 -0.34", "20 0.28", "21 0.37", "22 0.41", "23 -0.15", "25 0.12", "26 0.16", "28 0.2", "29 0.57", "3 -0.34", "30 -0.14", "31 0.3", "32 -0.15", "33 -0.14", "36 -0.15", "37 0.14", "38 -0.15", "39 -0.15", "4 -0.34", "40 -0.15", "41 0.19", "42 -0.14", "43 -0.14", "44 -0.15", "45 1.16", "46 1.16", "5 -0.34", "6 -0.34", "61 0.4", "62 0.15", "63 0.15", "67 0.15", "7 -0.34", "74 0.15", "78 0.15", "79 0.15", "8 -0.68", "80 0.15", "81 0.15", "9 -0.57" } }, { 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 { 104, 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 { "11", "1 10 cation", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "3 11 12 22 cation", "3 28 34 35 hydrophobe", "5 10 14 15 17 18 rings", "6 10 11 14 16 19 21 rings", "6 12 22 23 24 25 26 rings", "6 27 30 32 36 38 41 rings", "6 33 39 40 42 43 44 rings" } } }, count { heavy-atom 46, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }