PC-Compounds ::= { { id { id cid 643764 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 18, 22, 19, 23, 20, 21, 10, 11, 7, 10, 11, 8, 24, 25, 9, 26, 27, 12, 28, 12, 14, 29, 15, 16, 17, 15, 30, 31, 19, 32, 18, 33, 20, 20, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 11, lbottom 30, right 15, rtop 13, rbottom 31, parity same, type planar } }, 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 }, conformers { { x { { 27037, 10, -4 }, { 24409, 10, -4 }, { 36679, 10, -4 }, { -39761, 10, -4 }, { -16824, 10, -4 }, { -24833, 10, -4 }, { -22181, 10, -4 }, { -19116, 10, -4 }, { -29234, 10, -4 }, { -33798, 10, -4 }, { -20025, 10, -4 }, { -36287, 10, -4 }, { 4127, 10, -4 }, { -18937, 10, -4 }, { -7493, 10, -4 }, { 8804, 10, -4 }, { 10134, 10, -4 }, { 21119, 10, -4 }, { 1979, 10, -3 }, { 25948, 10, -4 }, { 49576, 10, -4 }, { 22051, 10, -4 }, { 18814, 10, -4 }, { -13882, 10, -4 }, { -31162, 10, -4 }, { -9148, 10, -4 }, { -19191, 10, -4 }, { -30879, 10, -4 }, { -43598, 10, -4 }, { -27362, 10, -4 }, { -647, 10, -3 }, { 403, 10, -3 }, { 6804, 10, -4 }, { 51466, 10, -4 }, { 5706, 10, -3 }, { 50477, 10, -4 }, { 27811, 10, -4 }, { 11512, 10, -4 }, { 23241, 10, -4 }, { 20805, 10, -4 }, { 803, 10, -3 }, { 23507, 10, -4 } }, y { { 19211, 10, -4 }, { -22932, 10, -4 }, { -6435, 10, -4 }, { -3106, 10, -4 }, { 25632, 10, -4 }, { 3623, 10, -4 }, { 1613, 10, -4 }, { -12906, 10, -4 }, { -21851, 10, -4 }, { -5236, 10, -4 }, { 15619, 10, -4 }, { -18203, 10, -4 }, { 7154, 10, -4 }, { 16014, 10, -4 }, { 11978, 10, -4 }, { -5707, 10, -4 }, { 15555, 10, -4 }, { 10971, 10, -4 }, { -10292, 10, -4 }, { -1952, 10, -4 }, { -4217, 10, -4 }, { 18774, 10, -4 }, { -33305, 10, -4 }, { 7962, 10, -4 }, { 4907, 10, -4 }, { -15691, 10, -4 }, { -14235, 10, -4 }, { -31634, 10, -4 }, { -24898, 10, -4 }, { 19479, 10, -4 }, { 11841, 10, -4 }, { -12247, 10, -4 }, { 25797, 10, -4 }, { 6496, 10, -4 }, { -8337, 10, -4 }, { -9297, 10, -4 }, { 25833, 10, -4 }, { 21728, 10, -4 }, { 8751, 10, -4 }, { -31463, 10, -4 }, { -34086, 10, -4 }, { -42759, 10, -4 } }, z { { -11324, 10, -4 }, { 11274, 10, -4 }, { -7288, 10, -4 }, { 13048, 10, -4 }, { -468, 10, -3 }, { -3875, 10, -4 }, { -18153, 10, -4 }, { -21464, 10, -4 }, { -15168, 10, -4 }, { 2496, 10, -4 }, { 1724, 10, -4 }, { -4422, 10, -4 }, { 14273, 10, -4 }, { 16453, 10, -4 }, { 21944, 10, -4 }, { 16433, 10, -4 }, { 5039, 10, -4 }, { -2233, 10, -4 }, { 9162, 10, -4 }, { -171, 10, -4 }, { -1633, 10, -4 }, { -24678, 10, -4 }, { 3241, 10, -4 }, { -21454, 10, -4 }, { -23542, 10, -4 }, { -17852, 10, -4 }, { -32337, 10, -4 }, { -19579, 10, -4 }, { -25, 10, -4 }, { 22293, 10, -4 }, { 32759, 10, -4 }, { 23689, 10, -4 }, { 3607, 10, -4 }, { -428, 10, -4 }, { -8457, 10, -4 }, { 8021, 10, -4 }, { -30722, 10, -4 }, { -24929, 10, -4 }, { -28912, 10, -4 }, { -7363, 10, -4 }, { 4954, 10, -4 }, { 6093, 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 "0009D2B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 997128, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35533, 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 { "11140007 195 15840164384219632007", "11578080 2 18198033959687513608", "12156800 1 13033049333139709503", "12363563 72 17130965681704249189", "12403259 327 11958624476733203407", "12553582 1 18130494284755287051", "12633257 1 15194727960096178679", "12714826 92 18201429264625849065", "14022347 108 17203061711452196273", "14251764 3 16153981473648677756", "14787075 74 17915160537751513600", "15664445 248 17907562981081321093", "16752209 62 17775002328715130009", "17349148 13 18187357732262291488", "17492 54 16520749011815986023", "18522851 12 18271809085624376771", "18981168 100 12757711929287565873", "20291156 8 18273207612474419011", "20600515 1 16988572298509339481", "20645476 183 18198343957667896625", "21731516 1 17988629848525968049", "23402539 116 17895193230644894496", "23419403 2 15097508965884816555", "238 59 17313379071467318614", "5262128 65 17459172049915502781", "90525 40 18128820746542863681" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 439, 10, 0 }, { 702, 10, -2 }, { 287, 10, -2 }, { 217, 10, -2 }, { 146, 10, -2 }, { 122, 10, -2 }, { 63, 10, -2 }, { 269, 10, -2 }, { 133, 10, -2 }, { -9, 10, -2 }, { 2, 10, -2 }, { -8, 10, -2 }, { -52, 10, -2 }, { -197, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 925616, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2467, 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, 19, 34, 9, 24, 43, 2, 49, 12, 15, 27, 10, 47, 29, 30, 31, 40, 42, 21, 33, 36, 14, 48, 44, 39, 32, 11, 3, 41, 25, 7, 23, 28, 20, 26, 8, 5, 35, 18, 13, 22, 38, 46, 45, 6, 17, 4, 37, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "29", "1 -0.36", "10 0.62", "11 0.62", "12 -0.14", "13 0.03", "14 -0.14", "15 -0.18", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 0.08", "21 0.28", "22 0.28", "23 0.28", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.57", "6 -0.42", "7 0.3", "8 0.14", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 13 16 17 18 19 20 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }