PC-Compounds ::= { { id { id cid 67374978 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 8, 21, 6, 10, 23, 5, 9, 18, 10, 11, 13, 8, 12, 22, 9, 11, 13, 24, 25, 16, 14, 15, 26, 27, 28, 29, 17, 30, 17, 31, 19, 32, 33, 20, 34, 20, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 12, bottom 8, below 22, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -43606, 10, -4 }, { -2819, 10, -3 }, { 35173, 10, -4 }, { -4514, 10, -4 }, { 4123, 10, -3 }, { -27417, 10, -4 }, { 18947, 10, -4 }, { -40769, 10, -4 }, { 215, 10, -2 }, { -16705, 10, -4 }, { 6111, 10, -4 }, { -2378, 10, -3 }, { 31415, 10, -4 }, { -18762, 10, -4 }, { 5122, 10, -4 }, { 13617, 10, -4 }, { -7587, 10, -4 }, { 41124, 10, -4 }, { 19442, 10, -4 }, { 33654, 10, -4 }, { -56005, 10, -4 }, { -19802, 10, -4 }, { -36627, 10, -4 }, { -40278, 10, -4 }, { -48853, 10, -4 }, { -23381, 10, -4 }, { -13999, 10, -4 }, { -31146, 10, -4 }, { 33877, 10, -4 }, { -28708, 10, -4 }, { 13818, 10, -4 }, { 3032, 10, -4 }, { -8782, 10, -4 }, { 51766, 10, -4 }, { 13646, 10, -4 }, { 37933, 10, -4 }, { -57656, 10, -4 }, { -64222, 10, -4 }, { -55784, 10, -4 } }, y { { -14445, 10, -4 }, { 5934, 10, -4 }, { -5666, 10, -4 }, { 7979, 10, -4 }, { 6122, 10, -4 }, { -7637, 10, -4 }, { 9606, 10, -4 }, { -14598, 10, -4 }, { -3776, 10, -4 }, { 13676, 10, -4 }, { 15789, 10, -4 }, { -7872, 10, -4 }, { 15143, 10, -4 }, { 26747, 10, -4 }, { 28958, 10, -4 }, { -15137, 10, -4 }, { 34466, 10, -4 }, { -18298, 10, -4 }, { -2724, 10, -3 }, { -2899, 10, -3 }, { -20763, 10, -4 }, { -13015, 10, -4 }, { 11169, 10, -4 }, { -24988, 10, -4 }, { -9497, 10, -4 }, { -1817, 10, -3 }, { -3331, 10, -4 }, { -2417, 10, -4 }, { 2544, 10, -3 }, { 30983, 10, -4 }, { 34995, 10, -4 }, { -14209, 10, -4 }, { 44751, 10, -4 }, { -18938, 10, -4 }, { -3602, 10, -3 }, { -38907, 10, -4 }, { -20382, 10, -4 }, { -15515, 10, -4 }, { -31247, 10, -4 } }, z { { -8533, 10, -4 }, { 3604, 10, -4 }, { 923, 10, -4 }, { 191, 10, -3 }, { 4005, 10, -4 }, { 7933, 10, -4 }, { 355, 10, -4 }, { 5412, 10, -4 }, { -1361, 10, -4 }, { 614, 10, -4 }, { -1068, 10, -4 }, { 22722, 10, -4 }, { 3632, 10, -4 }, { -3499, 10, -4 }, { -5261, 10, -4 }, { -4722, 10, -4 }, { -6473, 10, -4 }, { -19, 10, -4 }, { -56, 10, -2 }, { -3189, 10, -4 }, { -11386, 10, -4 }, { 2155, 10, -4 }, { 5737, 10, -4 }, { 8888, 10, -4 }, { 10804, 10, -4 }, { 26433, 10, -4 }, { 24606, 10, -4 }, { 28733, 10, -4 }, { 5824, 10, -4 }, { -4438, 10, -4 }, { -765, 10, -3 }, { -6811, 10, -4 }, { -9745, 10, -4 }, { 1894, 10, -4 }, { -8239, 10, -4 }, { -4009, 10, -4 }, { -22187, 10, -4 }, { -6417, 10, -4 }, { -8259, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04040F8200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 598794, 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 { 40706, 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 { "10366900 7 18335147513693814386", "10616163 171 18338240336775897868", "10906281 52 18115603667378707849", "1100329 8 17618505827925397596", "11552529 35 18059579027326744217", "11578080 2 17702923890995407857", "116883 192 18335422327076281821", "12363563 72 18261402156237732019", "12553582 1 18191328115520050627", "12596599 1 17702402679365356575", "12596602 18 16916790729171215410", "13004483 165 18341601599883775127", "13140716 1 18195813972669332440", "13544653 18 18408046221046832077", "13583140 156 14835839500325340379", "14223421 5 18338798901673393288", "14251757 17 18116128049105521207", "1454969 45 18266175209698168300", "14790565 3 17832719232767993348", "15352361 1 18410291415359266607", "17138139 8 16550016963707861143", "17357779 13 18260828211262907015", "17818456 19 17916326965217837161", "19141452 34 18269843008610525089", "19591789 44 17398976236721914228", "20567600 247 17841705512091552127", "20645477 70 18044656644899142105", "21285901 2 17896303870290445773", "21478907 32 18410291381342504013", "221490 88 18267309729656894070", "23184049 29 18190746336482796698", "23559900 14 18265328405308700928", "2748010 2 18338235956015088764", "2871803 45 18335135397206132203", "3084891 72 16823895938378311360", "3459 83 18342449328218537037", "46194498 28 17751345404262135895", "463206 1 18196931287316865127", "5283173 99 18115292381455794445", "59682541 52 18194943353678226815", "6442390 28 10303812120642334685", "81228 2 18042418945052276145", "8809292 202 17975140838081767728", "9709674 26 18123468276567563868" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40638, 10, -2 }, { 884, 10, -2 }, { 399, 10, -2 }, { 109, 10, -2 }, { 561, 10, -2 }, { 135, 10, -2 }, { -46, 10, -2 }, { -804, 10, -2 }, { 93, 10, -2 }, { -11, 10, -2 }, { 122, 10, -2 }, { 119, 10, -2 }, { -39, 10, -2 }, { 14, 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 { 87517, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 225, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 13, 54, 75, 30, 83, 18, 48, 7, 99, 15, 25, 82, 59, 102, 55, 8, 24, 40, 95, 96, 16, 20, 27, 5, 79, 81, 72, 60, 88, 19, 46, 33, 50, 11, 52, 65, 101, 87, 67, 12, 53, 21, 93, 17, 86, 80, 85, 98, 89, 36, 84, 77, 39, 69, 51, 3, 22, 28, 78, 42, 92, 47, 35, 76, 41, 100, 97, 31, 2, 71, 45, 70, 63, 64, 90, 6, 37, 91, 44, 14, 74, 10, 9, 43, 49, 61, 4, 94, 66, 56, 62, 26, 38, 32, 23, 34, 57, 73, 29, 58, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.56", "10 0.41", "11 0.36", "13 0.14", "14 -0.15", "15 -0.15", "16 -0.11", "17 -0.15", "18 -0.18", "19 -0.15", "2 -0.87", "20 -0.15", "21 0.28", "23 0.4", "29 0.15", "3 0.6", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.62", "5 -0.71", "6 0.37", "7 -0.05", "8 0.28", "9 -0.2" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "5 3 5 7 9 13 rings", "6 3 9 16 18 19 20 rings", "6 4 10 11 14 15 17 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }