PC-Compounds ::= { { id { id cid 11213558 }, 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 }, element { f, o, o, o, 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, 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, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 30, 13, 17, 14, 26, 33, 27, 34, 28, 32, 14, 18, 41, 18, 20, 20, 22, 44, 23, 29, 47, 22, 29, 29, 31, 14, 15, 16, 35, 36, 37, 38, 39, 40, 18, 19, 21, 42, 21, 43, 30, 24, 25, 27, 45, 26, 46, 28, 28, 31, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 59134, 10, -4 }, { -15889, 10, -4 }, { -37345, 10, -4 }, { -26072, 10, -4 }, { -15395, 10, -4 }, { -34286, 10, -4 }, { -14481, 10, -4 }, { 9095, 10, -4 }, { 32861, 10, -4 }, { 19882, 10, -4 }, { 26126, 10, -4 }, { 42651, 10, -4 }, { -27065, 10, -4 }, { -27023, 10, -4 }, { -27917, 10, -4 }, { -39426, 10, -4 }, { -3966, 10, -4 }, { -2816, 10, -4 }, { 7643, 10, -4 }, { 20191, 10, -4 }, { 20005, 10, -4 }, { 3598, 10, -3 }, { 639, 10, -3 }, { 2053, 10, -4 }, { -3331, 10, -4 }, { -16911, 10, -4 }, { -11528, 10, -4 }, { -21009, 10, -4 }, { 30054, 10, -4 }, { 49404, 10, -4 }, { 52115, 10, -4 }, { -41462, 10, -4 }, { -31061, 10, -4 }, { -16599, 10, -4 }, { -19173, 10, -4 }, { -28141, 10, -4 }, { -36823, 10, -4 }, { -48758, 10, -4 }, { -39727, 10, -4 }, { -39143, 10, -4 }, { -13495, 10, -4 }, { 7117, 10, -4 }, { 29106, 10, -4 }, { 40636, 10, -4 }, { 9268, 10, -4 }, { -22, 10, -3 }, { 23084, 10, -4 }, { 62283, 10, -4 }, { -34978, 10, -4 }, { -49054, 10, -4 }, { -4659, 10, -3 }, { -22947, 10, -4 }, { -35983, 10, -4 }, { -38407, 10, -4 }, { -24082, 10, -4 }, { -6942, 10, -4 }, { -19827, 10, -4 } }, y { { -8481, 10, -4 }, { -42111, 10, -4 }, { -13279, 10, -4 }, { 37666, 10, -4 }, { 12772, 10, -4 }, { 24158, 10, -4 }, { -14326, 10, -4 }, { -15528, 10, -4 }, { -16752, 10, -4 }, { 2837, 10, -3 }, { 5909, 10, -4 }, { 23448, 10, -4 }, { -35304, 10, -4 }, { -19979, 10, -4 }, { -38985, 10, -4 }, { -40816, 10, -4 }, { -3559, 10, -3 }, { -21945, 10, -4 }, { -43035, 10, -4 }, { -23065, 10, -4 }, { -36719, 10, -4 }, { -3496, 10, -4 }, { 27321, 10, -4 }, { 20496, 10, -4 }, { 33055, 10, -4 }, { 32001, 10, -4 }, { 19444, 10, -4 }, { 25197, 10, -4 }, { 18769, 10, -4 }, { 508, 10, -4 }, { 14008, 10, -4 }, { 3633, 10, -3 }, { 29548, 10, -4 }, { 20409, 10, -4 }, { -35332, 10, -4 }, { -4986, 10, -3 }, { -34687, 10, -4 }, { -36903, 10, -4 }, { -51761, 10, -4 }, { -38182, 10, -4 }, { -4241, 10, -4 }, { -53731, 10, -4 }, { -42463, 10, -4 }, { -23169, 10, -4 }, { 16073, 10, -4 }, { 38385, 10, -4 }, { 37336, 10, -4 }, { 17714, 10, -4 }, { 44481, 10, -4 }, { 34592, 10, -4 }, { 39142, 10, -4 }, { 26683, 10, -4 }, { 20609, 10, -4 }, { 35385, 10, -4 }, { 28309, 10, -4 }, { 24764, 10, -4 }, { 13712, 10, -4 } }, z { { -1812, 10, -4 }, { -216, 10, -3 }, { 2315, 10, -4 }, { 16326, 10, -4 }, { -23173, 10, -4 }, { -6414, 10, -4 }, { 2128, 10, -4 }, { 1303, 10, -4 }, { 181, 10, -4 }, { 5566, 10, -4 }, { 2896, 10, -4 }, { 2748, 10, -4 }, { 3495, 10, -4 }, { 2296, 10, -4 }, { 1839, 10, -3 }, { -3724, 10, -4 }, { -1277, 10, -4 }, { 868, 10, -4 }, { -3154, 10, -4 }, { -401, 10, -4 }, { -2653, 10, -4 }, { 1035, 10, -4 }, { 2583, 10, -4 }, { -8935, 10, -4 }, { 10989, 10, -4 }, { 7982, 10, -4 }, { -11942, 10, -4 }, { -3483, 10, -4 }, { 3638, 10, -4 }, { 0, 10, 0 }, { 923, 10, -4 }, { -8315, 10, -4 }, { 26938, 10, -4 }, { -35156, 10, -4 }, { 23898, 10, -4 }, { 19731, 10, -4 }, { 23105, 10, -4 }, { 468, 10, -4 }, { -3211, 10, -4 }, { -14365, 10, -4 }, { 2586, 10, -4 }, { -4983, 10, -4 }, { -4037, 10, -4 }, { 1394, 10, -4 }, { -15775, 10, -4 }, { 19954, 10, -4 }, { 9034, 10, -4 }, { 199, 10, -4 }, { -11716, 10, -4 }, { -15998, 10, -4 }, { 924, 10, -4 }, { 33703, 10, -4 }, { 22978, 10, -4 }, { 32553, 10, -4 }, { -33974, 10, -4 }, { -3791, 10, -3 }, { -43174, 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 "00AB1AF600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1520254, 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 { 76169, 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 { "10190206 1 17612904864544355292", "10721379 63 16824676750500850965", "1100329 8 18049719616735779154", "12156800 1 18050325619166491724", "12677640 9 17983021347736556323", "13140716 1 18194131926053453435", "1361 2 17978793402650563657", "138480 1 16825871760678213064", "14955137 171 17758973892459975898", "150020 26 17107630986941138811", "15320467 1 18339644434235452955", "15483637 11 18410291432148518195", "15927050 60 18340761538798515805", "16993438 75 18335423477821224770", "19319366 153 17625819366433913593", "19930381 70 17401489247666424361", "20764821 26 18050569543075743410", "21133410 38 17986406486450613497", "23559900 14 16106699467398780809", "392239 28 17835527016461103393", "469060 322 16950284009315896511", "50150288 127 17560804269484754017", "653340 110 18342737468478316512", "86090 222 16889529185033511433" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6332, 10, -1 }, { 841, 10, -2 }, { 785, 10, -2 }, { 173, 10, -2 }, { 95, 10, -1 }, { 303, 10, -2 }, { 79, 10, -2 }, { 29, 10, -2 }, { -9, 10, -1 }, { -772, 10, -2 }, { -114, 10, -2 }, { -209, 10, -2 }, { -209, 10, -2 }, { 77, 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 { 1376087, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3462, 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, 74, 54, 115, 29, 78, 80, 25, 84, 81, 122, 87, 105, 90, 116, 93, 103, 100, 70, 79, 143, 114, 94, 107, 138, 49, 30, 108, 59, 33, 149, 83, 53, 6, 66, 64, 137, 135, 129, 128, 125, 130, 140, 50, 36, 89, 147, 96, 48, 157, 102, 24, 75, 120, 127, 101, 152, 76, 38, 85, 88, 136, 132, 72, 14, 35, 111, 32, 60, 118, 126, 19, 52, 121, 82, 97, 99, 62, 46, 7, 41, 124, 69, 123, 133, 73, 146, 95, 43, 39, 98, 37, 106, 45, 67, 5, 23, 117, 110, 92, 15, 119, 71, 2, 158, 145, 40, 16, 20, 142, 156, 51, 57, 9, 22, 55, 58, 77, 61, 154, 104, 134, 31, 26, 28, 141, 34, 86, 131, 68, 148, 8, 13, 144, 56, 151, 47, 17, 12, 27, 18, 4, 113, 42, 109, 63, 155, 112, 10, 150, 65, 44, 139, 153, 11, 21, 91, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 -0.6", "11 -0.62", "12 -0.62", "13 0.34", "14 0.57", "17 0.08", "18 0.43", "19 -0.15", "2 -0.36", "20 0.41", "21 -0.15", "22 0.41", "23 0.1", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 0.08", "29 0.72", "3 -0.57", "30 0.19", "31 0.16", "32 0.28", "33 0.28", "34 0.28", "4 -0.36", "41 0.37", "42 0.15", "43 0.15", "44 0.4", "45 0.15", "46 0.15", "47 0.4", "48 0.15", "5 -0.36", "6 -0.36", "7 -0.55", "8 -0.62", "9 -0.6" } }, { 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 { 76, 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 { "15", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 9 donor", "3 13 15 16 hydrophobe", "3 8 9 20 cation", "4 10 11 12 29 cation", "6 11 12 22 29 30 31 rings", "6 2 7 13 14 17 18 rings", "6 23 24 25 26 27 28 rings", "6 8 17 18 19 20 21 rings" } } }, count { heavy-atom 34, 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 50 } } }