PC-Compounds ::= { { id { id cid 165746 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13 }, aid2 { 10, 11, 11, 4, 5, 14, 15, 6, 16, 17, 8, 9, 18, 7, 19, 20, 10, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 12, 13, 31, 32, 33 }, order { 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 } }, 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 }, conformers { { x { { 24901, 10, -4 }, { 40313, 10, -4 }, { -36563, 10, -4 }, { -24156, 10, -4 }, { -50136, 10, -4 }, { -10974, 10, -4 }, { 1021, 10, -4 }, { -50626, 10, -4 }, { -52879, 10, -4 }, { 14192, 10, -4 }, { 37457, 10, -4 }, { 47169, 10, -4 }, { 60281, 10, -4 }, { -36417, 10, -4 }, { -35836, 10, -4 }, { -24184, 10, -4 }, { -24456, 10, -4 }, { -57993, 10, -4 }, { -1049, 10, -3 }, { -10616, 10, -4 }, { 735, 10, -4 }, { 57, 10, -3 }, { -47875, 10, -4 }, { -44034, 10, -4 }, { -60793, 10, -4 }, { -45804, 10, -4 }, { -62955, 10, -4 }, { -52232, 10, -4 }, { 14725, 10, -4 }, { 15006, 10, -4 }, { 43507, 10, -4 }, { 67406, 10, -4 }, { 6425, 10, -3 } }, y { { 3821, 10, -4 }, { -1335, 10, -3 }, { -8598, 10, -4 }, { 396, 10, -4 }, { -1327, 10, -4 }, { -7362, 10, -4 }, { 2091, 10, -4 }, { 797, 10, -3 }, { 6681, 10, -4 }, { -5508, 10, -4 }, { -1505, 10, -4 }, { 9618, 10, -4 }, { 7074, 10, -4 }, { -15283, 10, -4 }, { -15095, 10, -4 }, { 724, 10, -3 }, { 6577, 10, -4 }, { -8908, 10, -4 }, { -13445, 10, -4 }, { -14256, 10, -4 }, { 8094, 10, -4 }, { 9265, 10, -4 }, { 2641, 10, -4 }, { 16637, 10, -4 }, { 11823, 10, -4 }, { 14936, 10, -4 }, { 1097, 10, -3 }, { 246, 10, -4 }, { -11286, 10, -4 }, { -12357, 10, -4 }, { 19801, 10, -4 }, { 15246, 10, -4 }, { -2996, 10, -4 } }, z { { 386, 10, -4 }, { -888, 10, -4 }, { -69, 10, -4 }, { 388, 10, -4 }, { -499, 10, -4 }, { 149, 10, -4 }, { 673, 10, -4 }, { -12659, 10, -4 }, { 12234, 10, -4 }, { 5, 10, -4 }, { -137, 10, -4 }, { 387, 10, -4 }, { 3, 10, -3 }, { 8636, 10, -4 }, { -889, 10, -3 }, { -8164, 10, -4 }, { 9434, 10, -4 }, { -1572, 10, -4 }, { -8963, 10, -4 }, { 8669, 10, -4 }, { 9852, 10, -4 }, { -7617, 10, -4 }, { -21822, 10, -4 }, { -11556, 10, -4 }, { -14022, 10, -4 }, { 135, 10, -2 }, { 11959, 10, -4 }, { 2107, 10, -3 }, { -9298, 10, -4 }, { 8528, 10, -4 }, { 106, 10, -3 }, { 415, 10, -4 }, { -641, 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 "0002877200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 129252, 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 { 20301, 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 17748828523325121035", "10912923 1 17989203733366248995", "11287383 113 17385447651994737808", "117890 112 18202004321712250200", "12091667 2 17603302669956461499", "13533116 47 17632297827148613694", "13862211 1 8502376611409920896", "14123238 8 17561363984752573837", "1420 363 16226049989619562850", "14251718 22 18341328976449409591", "15048467 5 18343866623358322384", "15242433 33 18272933838637976678", "15242439 84 13254797945012836678", "15501527 16 18334295366528346621", "16079462 125 18261659446111466420", "17834072 33 17917425462288786190", "17834076 25 17989489631921579219", "20281389 69 18259981586977482789", "20621476 66 17774452586002610617", "20621476 8 18200881681875456708", "20645477 56 18113613508208089439", "20645477 70 18270964544909924230", "20767249 13 8430598306299728371", "21150785 3 17632005446827484405", "22485316 2 18410853274032382958", "23402539 116 18041272244634097615", "23402655 69 18202844361586358886", "2916195 48 17822288019714643997", "29717793 49 17203619172927783180", "300161 21 18341043090652081694", "42788 4 18410292523154626882", "49783359 22 11891333162390541721", "542803 24 17917712400516573355", "59345606 91 18343864428788068688", "7062679 6 17774735173138467529" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2558, 10, -1 }, { 1585, 10, -2 }, { 105, 10, -2 }, { 85, 10, -2 }, { 432, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { -4, 10, 0 }, { -9, 10, -2 }, { 3, 10, -1 }, { 4, 10, -2 }, { -129, 10, -2 }, { -19, 10, -2 }, { 13, 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 { 471923, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1617, 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, 44, 57, 13, 19, 80, 51, 68, 27, 59, 16, 63, 49, 79, 20, 48, 6, 37, 55, 81, 50, 74, 45, 58, 75, 39, 26, 46, 36, 56, 43, 15, 61, 70, 32, 24, 22, 33, 53, 29, 62, 30, 73, 66, 54, 52, 4, 69, 72, 17, 11, 40, 47, 77, 65, 10, 25, 18, 76, 31, 2, 14, 7, 64, 8, 60, 12, 42, 3, 9, 41, 35, 38, 78, 23, 21, 34, 71, 67, 5, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.43", "10 0.28", "11 0.71", "12 -0.14", "13 -0.3", "2 -0.57", "31 0.15", "32 0.15", "33 0.15" } }, { 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 { 8, 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 { "4", "1 13 hydrophobe", "1 2 acceptor", "3 5 8 9 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 13, 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 } } }