PC-Compounds ::= { { id { id cid 2734224 }, 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 }, element { n, n, 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 }, charge { { aid 2, value 1 } } }, 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, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14 }, aid2 { 7, 10, 11, 10, 13, 14, 4, 5, 15, 16, 6, 17, 18, 7, 19, 20, 8, 21, 22, 23, 24, 9, 25, 26, 12, 27, 28, 29, 13, 30, 31, 32, 33, 34, 35, 36, 37 }, order { 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, 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 }, conformers { { x { { -25393, 10, -4 }, { -32168, 10, -4 }, { 4669, 10, -4 }, { 18773, 10, -4 }, { -4543, 10, -4 }, { 2838, 10, -3 }, { -18771, 10, -4 }, { 42272, 10, -4 }, { 51201, 10, -4 }, { -24988, 10, -4 }, { -32865, 10, -4 }, { 64904, 10, -4 }, { -37189, 10, -4 }, { -34281, 10, -4 }, { 5101, 10, -4 }, { 752, 10, -4 }, { 22897, 10, -4 }, { 18195, 10, -4 }, { -454, 10, -4 }, { -4827, 10, -4 }, { 29321, 10, -4 }, { 24013, 10, -4 }, { -18735, 10, -4 }, { -24778, 10, -4 }, { 46912, 10, -4 }, { 41312, 10, -4 }, { 4648, 10, -3 }, { 52394, 10, -4 }, { -1988, 10, -3 }, { -34084, 10, -4 }, { 71124, 10, -4 }, { 6407, 10, -3 }, { 70038, 10, -4 }, { -43203, 10, -4 }, { -3055, 10, -3 }, { -44972, 10, -4 }, { -28934, 10, -4 } }, y { { 7014, 10, -4 }, { -13354, 10, -4 }, { 9414, 10, -4 }, { 10816, 10, -4 }, { 20497, 10, -4 }, { -166, 10, -4 }, { 19348, 10, -4 }, { 805, 10, -4 }, { -10791, 10, -4 }, { -4403, 10, -4 }, { 5493, 10, -4 }, { -10098, 10, -4 }, { -7467, 10, -4 }, { -27106, 10, -4 }, { 9733, 10, -4 }, { -406, 10, -4 }, { 20591, 10, -4 }, { 10634, 10, -4 }, { 30265, 10, -4 }, { 20174, 10, -4 }, { 268, 10, -4 }, { -994, 10, -3 }, { 19718, 10, -4 }, { 27834, 10, -4 }, { 10349, 10, -4 }, { 717, 10, -4 }, { -2034, 10, -3 }, { -10606, 10, -4 }, { -6144, 10, -4 }, { 13899, 10, -4 }, { -18467, 10, -4 }, { -10607, 10, -4 }, { -794, 10, -4 }, { -13424, 10, -4 }, { -33758, 10, -4 }, { -28807, 10, -4 }, { -2917, 10, -3 } }, z { { -927, 10, -4 }, { -886, 10, -4 }, { -4791, 10, -4 }, { 99, 10, -3 }, { 375, 10, -4 }, { -3664, 10, -4 }, { -5053, 10, -4 }, { 2675, 10, -4 }, { -1765, 10, -4 }, { -7746, 10, -4 }, { 10423, 10, -4 }, { 4787, 10, -4 }, { 10471, 10, -4 }, { -4888, 10, -4 }, { -15741, 10, -4 }, { -1942, 10, -4 }, { -1799, 10, -4 }, { 11945, 10, -4 }, { -2467, 10, -4 }, { 11334, 10, -4 }, { -14585, 10, -4 }, { -1255, 10, -4 }, { -16011, 10, -4 }, { -1574, 10, -4 }, { -89, 10, -4 }, { 136, 10, -2 }, { 823, 10, -4 }, { -1266, 10, -3 }, { -17089, 10, -4 }, { 16978, 10, -4 }, { 1462, 10, -4 }, { 15691, 10, -4 }, { 2161, 10, -4 }, { 17064, 10, -4 }, { 2947, 10, -4 }, { -642, 10, -3 }, { -14199, 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 "0029B89000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 33473, 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 { 25384, 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 { "10968037 57 18340488962609076067", "11046707 91 18410292518886150340", "12757275 245 18408603639045465900", "13167823 11 18187364273592415282", "13740256 8 18412544323659460568", "13911882 115 17917436389630339990", "14123255 352 10592040250472785888", "14123260 362 10087639325247425232", "14251732 16 18411132568341918688", "15880784 105 18272651285745495626", "17780758 139 18060421291930355528", "17834072 33 18259991470720455148", "20281475 54 18339928220036853340", "20621476 21 18059025986622900670", "20621476 51 18200869703048787990", "20621476 91 18340187679622862050", "20828058 44 18341613681526460836", "21713013 43 15792299344358653323", "23402539 116 16732985267920290300", "23402655 69 11458415839342216350", "23403322 49 18334855034678477815", "23559900 14 18337659893352861640", "26918003 58 17989205919615320592", "270888 7 9727094043720816515", "27216 239 11023827305685107221", "351380 3 18113621183589129562", "49783359 22 18412259520003948274", "559249 180 18334292033660209089", "57265010 4 17632302250394742393", "59345605 10 18411132546365727226", "7062679 117 18333735711136672718", "7062679 6 10519697921905420178", "76465 3 18339077202173283199" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27815, 10, -2 }, { 1222, 10, -2 }, { 226, 10, -2 }, { 9, 10, -1 }, { 207, 10, -1 }, { 53, 10, -2 }, { -11, 10, -2 }, { 772, 10, -2 }, { -219, 10, -2 }, { -226, 10, -2 }, { 36, 10, -2 }, { -59, 10, -2 }, { 5, 10, -2 }, { -35, 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 { 534909, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 172, 10, 0 } } } } }, 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, 117, 14, 96, 68, 115, 78, 43, 73, 42, 59, 8, 111, 93, 29, 55, 61, 5, 114, 69, 11, 113, 49, 27, 89, 102, 81, 40, 7, 35, 17, 24, 2, 98, 94, 112, 119, 105, 65, 16, 10, 6, 15, 13, 28, 109, 85, 51, 19, 101, 32, 36, 30, 64, 76, 22, 74, 57, 52, 100, 20, 79, 31, 48, 45, 47, 46, 103, 116, 71, 54, 41, 110, 108, 70, 18, 67, 33, 50, 107, 3, 12, 53, 34, 120, 84, 26, 23, 106, 60, 63, 44, 58, 66, 82, 37, 88, 39, 62, 56, 4, 9, 80, 25, 75, 72, 38, 118, 83, 87, 97, 77, 90, 99, 92, 95, 86, 104, 21, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.76", "10 0.65", "11 0.2", "13 0.2", "14 0.51", "2 -0.76", "29 0.15", "30 0.15", "34 0.15", "7 0.51" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 12 hydrophobe", "3 1 2 10 cation", "3 3 4 5 hydrophobe", "3 6 8 9 hydrophobe", "5 1 2 10 11 13 rings" } } }, count { heavy-atom 14, 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 } } }