PC-Compounds ::= { { id { id cid 646093 }, 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 }, element { s, o, o, n, n, 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, 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, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 20, 31, 22, 28, 32, 6, 10, 14, 15, 16, 18, 8, 8, 14, 22, 24, 51, 11, 12, 13, 17, 33, 34, 35, 36, 37, 38, 39, 40, 15, 41, 42, 19, 43, 44, 45, 46, 47, 20, 48, 49, 21, 22, 25, 23, 50, 24, 26, 27, 29, 52, 28, 53, 30, 54, 30, 31, 55, 56, 57, 58, 59, 60 }, order { single, single, double, single, single, single, single, single, single, single, single, double, 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, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 21432, 10, -4 }, { -693, 10, -3 }, { -70116, 10, -4 }, { 36773, 10, -4 }, { 9815, 10, -4 }, { 3961, 10, -3 }, { 26772, 10, -4 }, { 33464, 10, -4 }, { -29276, 10, -4 }, { 418, 10, -2 }, { 51291, 10, -4 }, { 49817, 10, -4 }, { 30716, 10, -4 }, { 2906, 10, -3 }, { 2402, 10, -3 }, { 1911, 10, -4 }, { 62835, 10, -4 }, { 513, 10, -3 }, { -12582, 10, -4 }, { 12799, 10, -4 }, { -22433, 10, -4 }, { -15876, 10, -4 }, { -36479, 10, -4 }, { -39638, 10, -4 }, { 13804, 10, -4 }, { -46785, 10, -4 }, { -52938, 10, -4 }, { -60098, 10, -4 }, { 21976, 10, -4 }, { -63164, 10, -4 }, { 26774, 10, -4 }, { -83485, 10, -4 }, { 55562, 10, -4 }, { 45823, 10, -4 }, { 57981, 10, -4 }, { 43342, 10, -4 }, { 54351, 10, -4 }, { 26036, 10, -4 }, { 22779, 10, -4 }, { 34809, 10, -4 }, { 3011, 10, -3 }, { 25645, 10, -4 }, { 5019, 10, -4 }, { 3142, 10, -4 }, { 69462, 10, -4 }, { 59288, 10, -4 }, { 68875, 10, -4 }, { 5747, 10, -4 }, { -5388, 10, -4 }, { -202, 10, -2 }, { -3182, 10, -3 }, { 9006, 10, -4 }, { -44531, 10, -4 }, { -5542, 10, -3 }, { 24217, 10, -4 }, { -73277, 10, -4 }, { 33161, 10, -4 }, { -85933, 10, -4 }, { -90149, 10, -4 }, { -854, 10, -2 } }, y { { 35836, 10, -4 }, { 7851, 10, -4 }, { -12978, 10, -4 }, { -18019, 10, -4 }, { 562, 10, -3 }, { -26127, 10, -4 }, { -9225, 10, -4 }, { -20701, 10, -4 }, { 5718, 10, -4 }, { -20749, 10, -4 }, { -9347, 10, -4 }, { -34011, 10, -4 }, { -2277, 10, -3 }, { -7995, 10, -4 }, { 2937, 10, -4 }, { -645, 10, -3 }, { -6083, 10, -4 }, { 16286, 10, -4 }, { -4131, 10, -4 }, { 2902, 10, -3 }, { -8669, 10, -4 }, { 3635, 10, -4 }, { -6226, 10, -4 }, { 999, 10, -4 }, { 36143, 10, -4 }, { -10926, 10, -4 }, { 3549, 10, -4 }, { -8392, 10, -4 }, { 47684, 10, -4 }, { -1171, 10, -4 }, { 48732, 10, -4 }, { -1004, 10, -3 }, { -12175, 10, -4 }, { -65, 10, -4 }, { -33908, 10, -4 }, { -42538, 10, -4 }, { -36114, 10, -4 }, { -13567, 10, -4 }, { -29283, 10, -4 }, { -27544, 10, -4 }, { 11663, 10, -4 }, { 1208, 10, -4 }, { -14443, 10, -4 }, { -10392, 10, -4 }, { -14655, 10, -4 }, { -2705, 10, -4 }, { 2004, 10, -4 }, { 13134, 10, -4 }, { 18812, 10, -4 }, { -14304, 10, -4 }, { 10947, 10, -4 }, { 33405, 10, -4 }, { -16566, 10, -4 }, { 9165, 10, -4 }, { 54855, 10, -4 }, { 1131, 10, -4 }, { 56453, 10, -4 }, { -14735, 10, -4 }, { -14433, 10, -4 }, { 744, 10, -4 } }, z { { 1867, 10, -3 }, { -21743, 10, -4 }, { 1552, 10, -3 }, { -3053, 10, -4 }, { -867, 10, -4 }, { -13342, 10, -4 }, { -2017, 10, -3 }, { -23783, 10, -4 }, { -1706, 10, -3 }, { 10157, 10, -4 }, { 15008, 10, -4 }, { 9793, 10, -4 }, { 20817, 10, -4 }, { -7498, 10, -4 }, { 1525, 10, -4 }, { 956, 10, -4 }, { 5583, 10, -4 }, { 802, 10, -3 }, { -2016, 10, -4 }, { 5706, 10, -4 }, { 589, 10, -3 }, { -14424, 10, -4 }, { 2704, 10, -4 }, { -8836, 10, -4 }, { -5861, 10, -4 }, { 10895, 10, -4 }, { -12235, 10, -4 }, { 7523, 10, -4 }, { -4118, 10, -4 }, { -4016, 10, -4 }, { 8751, 10, -4 }, { 11504, 10, -4 }, { 24726, 10, -4 }, { 16889, 10, -4 }, { 2486, 10, -4 }, { 738, 10, -3 }, { 19557, 10, -4 }, { 24304, 10, -4 }, { 16971, 10, -4 }, { 29806, 10, -4 }, { -114, 10, -3 }, { 12094, 10, -4 }, { -5873, 10, -4 }, { 11136, 10, -4 }, { 4132, 10, -4 }, { -4196, 10, -4 }, { 9839, 10, -4 }, { 18531, 10, -4 }, { 6203, 10, -4 }, { 14896, 10, -4 }, { -25392, 10, -4 }, { -1517, 10, -3 }, { 19918, 10, -4 }, { -21202, 10, -4 }, { -11908, 10, -4 }, { -7189, 10, -4 }, { 12803, 10, -4 }, { 1915, 10, -4 }, { 19, 10, -1 }, { 1146, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009DBCD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 912602, 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 { 55849, 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 { "10 15 14836406931037628655", "10369192 42 17755581894777710197", "10721379 63 18269288996141460524", "12166972 35 17677051231690658150", "12342043 65 18040997332826266607", "12422481 6 17130999668176270201", "12516196 113 18410288082390876402", "12522641 24 18339089276260016371", "12616971 3 17775005713592133109", "12788726 201 17616510888508783536", "133893 2 17909793804015834764", "13533116 47 18336272335927765017", "13540713 4 18041543816081395165", "13540713 5 17700963590733115911", "13673619 4 18040720247179479959", "13782708 43 18261114102168163851", "13955234 65 18338233898251240881", "14840074 17 17846203480715278972", "14932702 115 17242202169106146706", "15183329 4 16081376206835563619", "1813 80 18201440233803426988", "18785283 64 18339921631414440669", "21033648 29 17059197143234033267", "21049683 271 18260269672600173212", "21304303 282 16967701107388759820", "21344244 78 17846499227351434601", "23522609 53 17316234396539856365", "23559900 14 17603579742897584197", "244849 19 17969756688623106045", "24771750 20 18044383957447144668", "3004659 81 16660649514204211650", "3178227 256 18410578383783992747", "3380486 145 17271975724642629468", "3411729 13 18267869577916161512", "394071 54 18131348631038507594", "5104073 3 18269000959171880611", "5219985 13 17617098443908785829", "5385378 56 18268710700006296305", "58260988 587 18117287066709344556", "6086070 43 18264192640104520741", "6823239 73 17458344173779484757", "7495541 125 18260547822913058679", "9841814 1 18411982464131763002", "9962374 69 18270671074163311495" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62077, 10, -2 }, { 1604, 10, -2 }, { 481, 10, -2 }, { 191, 10, -2 }, { 2895, 10, -2 }, { 732, 10, -2 }, { 46, 10, -2 }, { -1191, 10, -2 }, { -573, 10, -2 }, { -1007, 10, -2 }, { -129, 10, -2 }, { -48, 10, -2 }, { -49, 10, -2 }, { 151, 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 { 1319269, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3502, 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, 108, 175, 92, 132, 164, 127, 22, 145, 85, 50, 80, 191, 111, 36, 150, 122, 180, 5, 105, 95, 155, 97, 187, 156, 82, 192, 34, 52, 76, 146, 178, 190, 118, 33, 138, 131, 116, 171, 74, 71, 166, 90, 188, 173, 129, 189, 43, 149, 93, 133, 186, 143, 87, 102, 69, 167, 174, 140, 65, 165, 23, 20, 123, 104, 96, 163, 179, 160, 130, 136, 83, 152, 120, 98, 119, 39, 137, 46, 124, 113, 68, 37, 63, 106, 182, 42, 54, 110, 112, 121, 162, 161, 151, 14, 168, 144, 126, 58, 141, 177, 134, 117, 67, 183, 157, 125, 109, 44, 107, 139, 84, 79, 172, 185, 159, 103, 55, 27, 169, 49, 158, 181, 94, 73, 70, 60, 72, 91, 81, 115, 77, 3, 101, 75, 32, 89, 41, 153, 26, 47, 62, 148, 38, 100, 170, 21, 59, 51, 86, 53, 176, 99, 135, 25, 66, 45, 61, 56, 19, 64, 18, 35, 184, 142, 154, 29, 48, 31, 128, 88, 24, 17, 57, 147, 11, 40, 9, 10, 78, 30, 16, 15, 114, 7, 6, 8, 4, 28, 13, 12, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 0.26", "14 0.01", "15 0.45", "16 0.41", "18 0.45", "19 -0.12", "2 -0.57", "20 -0.14", "21 -0.18", "22 0.62", "23 0.03", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.11", "32 0.28", "4 0.31", "5 -0.81", "50 0.15", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.42", "7 -0.34", "9 -0.55" } }, { 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 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 9 donor", "3 10 12 13 hydrophobe", "3 4 7 14 cation", "5 1 20 25 29 31 rings", "5 4 6 7 8 14 rings", "6 23 24 26 27 28 30 rings", "6 9 19 21 22 23 24 rings" } } }, count { heavy-atom 32, 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 2 } } }