PC-Compounds ::= { { id { id cid 44565146 }, 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 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 30, 6, 7, 10, 8, 9, 14, 12, 18, 47, 28, 29, 8, 31, 32, 9, 33, 34, 35, 36, 37, 38, 11, 39, 40, 15, 17, 13, 15, 16, 19, 41, 42, 43, 44, 18, 20, 19, 45, 21, 46, 22, 23, 24, 25, 28, 48, 29, 49, 26, 50, 27, 51, 30, 52, 30, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -67206, 10, -4 }, { 49232, 10, -4 }, { 71413, 10, -4 }, { -7048, 10, -4 }, { -41208, 10, -4 }, { 63122, 10, -4 }, { 48141, 10, -4 }, { 72511, 10, -4 }, { 5752, 10, -3 }, { 40292, 10, -4 }, { 25986, 10, -4 }, { 3792, 10, -4 }, { -573, 10, -4 }, { 80343, 10, -4 }, { 16994, 10, -4 }, { -14397, 10, -4 }, { 21912, 10, -4 }, { -18086, 10, -4 }, { 8671, 10, -4 }, { -23503, 10, -4 }, { -30823, 10, -4 }, { -21038, 10, -4 }, { -34809, 10, -4 }, { -36979, 10, -4 }, { -36955, 10, -4 }, { -49268, 10, -4 }, { -49245, 10, -4 }, { -30116, 10, -4 }, { -43271, 10, -4 }, { -55402, 10, -4 }, { 63961, 10, -4 }, { 66366, 10, -4 }, { 50468, 10, -4 }, { 37956, 10, -4 }, { 70211, 10, -4 }, { 82789, 10, -4 }, { 56716, 10, -4 }, { 54253, 10, -4 }, { 41207, 10, -4 }, { 43057, 10, -4 }, { 79825, 10, -4 }, { 90749, 10, -4 }, { 77905, 10, -4 }, { 20059, 10, -4 }, { 2899, 10, -3 }, { 5677, 10, -4 }, { -6813, 10, -4 }, { -12362, 10, -4 }, { -37075, 10, -4 }, { -32332, 10, -4 }, { -32332, 10, -4 }, { -54058, 10, -4 }, { -5403, 10, -3 }, { -28658, 10, -4 }, { -52211, 10, -4 } }, y { { -31145, 10, -4 }, { 142, 10, -4 }, { -9058, 10, -4 }, { -13828, 10, -4 }, { 38023, 10, -4 }, { 2159, 10, -4 }, { -11917, 10, -4 }, { 299, 10, -3 }, { -11079, 10, -4 }, { -667, 10, -4 }, { 2101, 10, -4 }, { -5532, 10, -4 }, { 7511, 10, -4 }, { -823, 10, -3 }, { -8545, 10, -4 }, { 6746, 10, -4 }, { 15217, 10, -4 }, { -6501, 10, -4 }, { 18081, 10, -4 }, { 17368, 10, -4 }, { -12902, 10, -4 }, { 25503, 10, -4 }, { 19546, 10, -4 }, { -11657, 10, -4 }, { -20313, 10, -4 }, { -1782, 10, -3 }, { -26476, 10, -4 }, { 35601, 10, -4 }, { 2991, 10, -3 }, { -25229, 10, -4 }, { 11544, 10, -4 }, { -5948, 10, -4 }, { -20937, 10, -4 }, { -13063, 10, -4 }, { 12004, 10, -4 }, { 4025, 10, -4 }, { -20449, 10, -4 }, { -2968, 10, -4 }, { -10303, 10, -4 }, { 6887, 10, -4 }, { -17431, 10, -4 }, { -7177, 10, -4 }, { 223, 10, -4 }, { -18798, 10, -4 }, { 23428, 10, -4 }, { 28371, 10, -4 }, { -23878, 10, -4 }, { 24111, 10, -4 }, { 13522, 10, -4 }, { -5992, 10, -4 }, { -21363, 10, -4 }, { -16864, 10, -4 }, { -32236, 10, -4 }, { 42215, 10, -4 }, { 32039, 10, -4 } }, z { { -6522, 10, -4 }, { 4988, 10, -4 }, { -11111, 10, -4 }, { 6337, 10, -4 }, { -7319, 10, -4 }, { 929, 10, -3 }, { -3311, 10, -4 }, { -2796, 10, -4 }, { -15403, 10, -4 }, { 16523, 10, -4 }, { 12734, 10, -4 }, { 8117, 10, -4 }, { 5698, 10, -4 }, { -22653, 10, -4 }, { 11648, 10, -4 }, { 2409, 10, -4 }, { 10376, 10, -4 }, { 2883, 10, -4 }, { 6852, 10, -4 }, { -895, 10, -4 }, { 439, 10, -4 }, { -11898, 10, -4 }, { 69, 10, -2 }, { -12016, 10, -4 }, { 1054, 10, -3 }, { -14369, 10, -4 }, { 8189, 10, -4 }, { -1466, 10, -3 }, { 3298, 10, -4 }, { -4266, 10, -4 }, { 14904, 10, -4 }, { 15955, 10, -4 }, { 2515, 10, -4 }, { -7181, 10, -4 }, { -8638, 10, -4 }, { 889, 10, -4 }, { -21047, 10, -4 }, { -22053, 10, -4 }, { 21721, 10, -4 }, { 24016, 10, -4 }, { -28579, 10, -4 }, { -19391, 10, -4 }, { -29189, 10, -4 }, { 13459, 10, -4 }, { 11253, 10, -4 }, { 5075, 10, -4 }, { 742, 10, -3 }, { -18267, 10, -4 }, { 15638, 10, -4 }, { -2005, 10, -3 }, { 20326, 10, -4 }, { -24068, 10, -4 }, { 16054, 10, -4 }, { -23137, 10, -4 }, { 9065, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A8029A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 768012, 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 { 50842, 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 { "10190108 129 18335995224780596851", "10190206 1 18040438810826281346", "10670039 82 18260548918382835702", "11101153 10 18188773980137535732", "11315621 246 18409446990370917759", "11497681 19 17915174839275138454", "12342043 65 17988077914873796914", "12788726 201 18187347845126588379", "12954195 1 18412259519703339505", "131258 43 18045515358642357109", "13383668 40 17345489093328705287", "13540713 4 18200574982535341952", "13540713 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-2 }, { -105, 10, -2 }, { 17, 10, -1 }, { -12, 10, -2 }, { 149, 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 { 1306696, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3188, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 14, 18, 6, 9, 10, 17, 19, 2, 5, 11, 8, 7, 13, 16, 4, 12, 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 { "41", "1 -0.19", "10 0.41", "11 -0.14", "12 -0.15", "14 0.27", "15 -0.15", "16 -0.05", "17 -0.15", "18 -0.2", "19 -0.15", "2 -0.81", "20 0.05", "21 0.05", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.16", "29 0.16", "3 -0.81", "30 0.19", "4 0.03", "44 0.15", "45 0.15", "46 0.15", "47 0.27", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 0.27", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 52, 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 { "10", "1 2 cation", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 4 12 13 16 18 rings", "6 11 12 13 15 17 19 rings", "6 2 3 6 7 8 9 rings", "6 21 24 25 26 27 30 rings", "6 5 20 22 23 28 29 rings" } } }, count { heavy-atom 30, 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 } } }