PC-Compound ::= { id { id cid 8097 }, 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 }, element { n, n, 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, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 7, 9, 10, 8, 11, 12, 4, 5, 13, 14, 6, 15, 16, 7, 17, 18, 8, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, order { 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, 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 }, conformers { { x { { 36816, 10, -4 }, { -40425, 10, -4 }, { 8443, 10, -4 }, { -491, 10, -3 }, { 20292, 10, -4 }, { -16337, 10, -4 }, { 33479, 10, -4 }, { -29716, 10, -4 }, { 37824, 10, -4 }, { 49332, 10, -4 }, { -41678, 10, -4 }, { -53119, 10, -4 }, { 7716, 10, -4 }, { 10179, 10, -4 }, { -7005, 10, -4 }, { -4214, 10, -4 }, { 21013, 10, -4 }, { 18185, 10, -4 }, { -14276, 10, -4 }, { -16385, 10, -4 }, { 32427, 10, -4 }, { 41371, 10, -4 }, { -31715, 10, -4 }, { -29, 10, -1 }, { 28063, 10, -4 }, { 44508, 10, -4 }, { 4174, 10, -3 }, { 5154, 10, -3 }, { 57835, 10, -4 }, { 48522, 10, -4 }, { -33412, 10, -4 }, { -42413, 10, -4 }, { -50676, 10, -4 }, { -56267, 10, -4 }, { -52327, 10, -4 }, { -6105, 10, -3 } }, y { { 4775, 10, -4 }, { 3351, 10, -4 }, { -77, 10, -3 }, { -8179, 10, -4 }, { -9977, 10, -4 }, { 1426, 10, -4 }, { -2455, 10, -4 }, { -5922, 10, -4 }, { -4451, 10, -4 }, { 1218, 10, -3 }, { 13798, 10, -4 }, { -3776, 10, -4 }, { 688, 10, -3 }, { 4536, 10, -4 }, { -13225, 10, -4 }, { -15947, 10, -4 }, { -17999, 10, -4 }, { -1511, 10, -3 }, { 6355, 10, -4 }, { 9168, 10, -4 }, { 4596, 10, -4 }, { -9573, 10, -4 }, { -10962, 10, -4 }, { -13727, 10, -4 }, { -8266, 10, -4 }, { -12892, 10, -4 }, { 78, 10, -3 }, { 18075, 10, -4 }, { 5548, 10, -4 }, { 19299, 10, -4 }, { 20953, 10, -4 }, { 971, 10, -3 }, { 19809, 10, -4 }, { -8674, 10, -4 }, { -11401, 10, -4 }, { 3102, 10, -4 } }, z { { -3107, 10, -4 }, { -4241, 10, -4 }, { 4267, 10, -4 }, { 3261, 10, -4 }, { 7356, 10, -4 }, { -141, 10, -4 }, { 912, 10, -3 }, { -79, 10, -3 }, { -14425, 10, -4 }, { -1453, 10, -4 }, { 5939, 10, -4 }, { -5787, 10, -4 }, { 121, 10, -2 }, { -5167, 10, -4 }, { 1277, 10, -3 }, { -445, 10, -3 }, { -68, 10, -4 }, { 16837, 10, -4 }, { -9725, 10, -4 }, { 7602, 10, -4 }, { 1746, 10, -3 }, { 11867, 10, -4 }, { 8758, 10, -4 }, { -8472, 10, -4 }, { -17564, 10, -4 }, { -12363, 10, -4 }, { -23239, 10, -4 }, { -10421, 10, -4 }, { 507, 10, -4 }, { 6838, 10, -4 }, { 5507, 10, -4 }, { 16083, 10, -4 }, { 4135, 10, -4 }, { 35, 10, -2 }, { -13616, 10, -4 }, { -893, 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 "00001FA100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 172765, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "10680689 15 17489585680228372531", "10912923 1 18335414647801065219", "114248 4 17775284984269471303", "12616999 72 17346600764177869878", "13237642 15 15502665905259732017", "13690532 89 11815897863930702688", "14123238 8 18040996250262379771", "14251718 22 18060136582742972261", "14455015 7 13830135026634503527", "177051 138 10735880564862909362", "17834072 33 18261106409359042183", "17834072 8 14405188344051594465", "17834076 25 18334011700580342322", "1986462 14 17132115723849005217", "20369508 70 15051728673522881450", "204376 136 16805326591360268891", "20645477 70 16128382553910615790", "20724930 37 13984659257067932586", "20828058 21 18060697282376259955", "20828058 44 11674881091417184913", "20871999 31 17987792050403865687", "21354914 88 11167946861468422144", "22485316 2 14979949276752543454", "23402655 69 18343584049186215528", "23532345 1 16298383539522260739", "23532345 12 10447936082967013746", "26918003 58 13334734635127886941", "32948 21 16988568935544314264", "351380 3 12391516386037810740", "42 15 7853858282348360032", "449060 50 17240204322171038179", "449060 62 17530686507069189454", "49783359 22 11602822419158089841", "4990 188 17846782892650695694", "522135 26 15985104111273675734", "5374978 207 13334734626506414478", "58051976 100 16414905461455427925", "94968 8 14261357951289034702" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23699, 10, -2 }, { 123, 10, -1 }, { 113, 10, -2 }, { 101, 10, -2 }, { 413, 10, -2 }, { 26, 10, -2 }, { 14, 10, -2 }, { 299, 10, -2 }, { 257, 10, -2 }, { 0, 10, 0 }, { -1, 10, -1 }, { -77, 10, -2 }, { -13, 10, -2 }, { -42, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 424586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1543, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 2, 14, 51, 109, 41, 112, 23, 38, 92, 3, 15, 69, 58, 110, 68, 39, 75, 108, 4, 107, 84, 63, 61, 88, 101, 93, 16, 43, 10, 64, 34, 57, 104, 53, 113, 40, 83, 18, 29, 56, 11, 111, 47, 8, 74, 66, 97, 87, 90, 17, 31, 106, 65, 13, 72, 98, 71, 6, 20, 28, 91, 100, 24, 22, 49, 79, 76, 32, 105, 46, 70, 48, 44, 27, 102, 59, 62, 80, 85, 5, 26, 37, 89, 55, 78, 42, 95, 52, 45, 96, 86, 103, 67, 94, 73, 77, 99, 36, 35, 33, 60, 82, 12, 30, 81, 9, 50, 54, 21, 7, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 -0.81", "10 0.27", "11 0.27", "12 0.27", "2 -0.81", "7 0.27", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "3", "1 1 cation", "1 2 cation", "4 3 4 5 6 hydrophobe" } } }, count { heavy-atom 12, 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 } }