PC-Compounds ::= { { id { id cid 6714004 }, 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 }, element { o, n, n, 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, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16 }, aid2 { 15, 34, 5, 8, 11, 5, 9, 13, 5, 6, 7, 10, 17, 8, 18, 19, 9, 12, 20, 21, 14, 22, 23, 24, 25, 26, 27, 15, 28, 29, 30, 31, 16, 32, 16, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 10, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 2, top 3, bottom 4, below 17, parity any, 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 }, conformers { { x { { 42301, 10, -4 }, { -28262, 10, -4 }, { -6293, 10, -4 }, { -6974, 10, -4 }, { -14416, 10, -4 }, { -13998, 10, -4 }, { 7002, 10, -4 }, { -28561, 10, -4 }, { 6884, 10, -4 }, { -8649, 10, -4 }, { -38182, 10, -4 }, { 1865, 10, -3 }, { -9454, 10, -4 }, { 18765, 10, -4 }, { 30562, 10, -4 }, { 30625, 10, -4 }, { -1327, 10, -3 }, { -13377, 10, -4 }, { -9832, 10, -4 }, { -32033, 10, -4 }, { -35231, 10, -4 }, { -2332, 10, -4 }, { -5737, 10, -4 }, { -18949, 10, -4 }, { -3647, 10, -3 }, { -38218, 10, -4 }, { -48226, 10, -4 }, { 18553, 10, -4 }, { -8036, 10, -4 }, { -3235, 10, -4 }, { -19852, 10, -4 }, { 19056, 10, -4 }, { 39984, 10, -4 }, { 49548, 10, -4 } }, y { { 11277, 10, -4 }, { 103, 10, -3 }, { -14513, 10, -4 }, { 9287, 10, -4 }, { -3363, 10, -4 }, { 20016, 10, -4 }, { 4578, 10, -4 }, { 14788, 10, -4 }, { -9566, 10, -4 }, { 12054, 10, -4 }, { -7605, 10, -4 }, { 11767, 10, -4 }, { -28314, 10, -4 }, { -1661, 10, -3 }, { 4602, 10, -4 }, { -9431, 10, -4 }, { -3991, 10, -4 }, { 29958, 10, -4 }, { 20663, 10, -4 }, { 14981, 10, -4 }, { 21083, 10, -4 }, { 20491, 10, -4 }, { 3455, 10, -4 }, { 14623, 10, -4 }, { -8933, 10, -4 }, { -17464, 10, -4 }, { -3448, 10, -4 }, { 22604, 10, -4 }, { -3062, 10, -3 }, { -35077, 10, -4 }, { -30459, 10, -4 }, { -27439, 10, -4 }, { -14909, 10, -4 }, { 4815, 10, -4 } }, z { { 4085, 10, -4 }, { -154, 10, -4 }, { -2997, 10, -4 }, { -3188, 10, -4 }, { 2083, 10, -4 }, { 4956, 10, -4 }, { -749, 10, -4 }, { 5534, 10, -4 }, { -1432, 10, -4 }, { -18342, 10, -4 }, { 6058, 10, -4 }, { 1106, 10, -4 }, { -2, 10, -2 }, { -455, 10, -4 }, { 2259, 10, -4 }, { 1436, 10, -4 }, { 13087, 10, -4 }, { 414, 10, -4 }, { 15083, 10, -4 }, { 15937, 10, -4 }, { -448, 10, -4 }, { -21376, 10, -4 }, { -24487, 10, -4 }, { -21041, 10, -4 }, { 168, 10, -2 }, { 1322, 10, -4 }, { 4684, 10, -4 }, { 1487, 10, -4 }, { 10412, 10, -4 }, { -6156, 10, -4 }, { -2812, 10, -4 }, { -994, 10, -4 }, { 2286, 10, -4 }, { 4651, 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 "0066729400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 739248, 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 { 30781, 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 { "10608611 8 18339359647976516272", "10967382 1 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18200879598721658647", "21501502 16 18339643334750198866", "2334 1 18339360760283024308", "23388829 49 17689434214445673390", "23402539 116 18272080643437140047", "23419403 2 17043124795475129708", "23463225 33 18335703814758221440", "23559900 14 18199749133813258302", "2748010 2 18264770952274608646", "43471831 8 18335702685203402595", "5104073 3 18411420570502920536", "69090 78 18341327863958077283", "7364860 26 17838339575357448063", "7471813 234 17051039097827328815", "81228 2 18191018100412305218" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31344, 10, -2 }, { 551, 10, -2 }, { 231, 10, -2 }, { 91, 10, -2 }, { 163, 10, -2 }, { 104, 10, -2 }, { 37, 10, -2 }, { -79, 10, -2 }, { -146, 10, -2 }, { -48, 10, -2 }, { -2, 10, -2 }, { -3, 10, -1 }, { -31, 10, -2 }, { 16, 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 { 681934, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1777, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.53", "11 0.27", "12 -0.15", "13 0.37", "14 -0.15", "15 0.08", "16 -0.15", "2 -0.81", "28 0.15", "3 -0.84", "32 0.15", "33 0.15", "34 0.45", "4 0.14", "5 0.64", "7 -0.14", "8 0.27", "9 0.1" } }, { 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, -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 { "6", "1 1 donor", "1 2 cation", "1 3 cation", "5 2 4 5 6 8 rings", "5 3 4 5 7 9 rings", "6 7 9 12 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }