PC-Compound ::= { id { id cid 3622726 }, 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 }, element { o, o, o, n, n, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 19, 19, 19, 20, 20, 20 }, aid2 { 10, 13, 8, 8, 14, 15, 30, 15, 17, 17, 19, 20, 17, 18, 16, 18, 37, 38, 11, 14, 21, 12, 22, 23, 13, 24, 25, 26, 27, 28, 29, 16, 18, 31, 32, 33, 34, 35, 36 }, order { single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 14, below 21, 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, 35, 36, 37, 38 }, conformers { { x { { 38134, 10, -4 }, { 232, 10, -4 }, { 15114, 10, -4 }, { 10172, 10, -4 }, { -11552, 10, -4 }, { -33135, 10, -4 }, { -2789, 10, -3 }, { 364, 10, -3 }, { -22452, 10, -4 }, { 2851, 10, -3 }, { 26094, 10, -4 }, { 39702, 10, -4 }, { 44241, 10, -4 }, { 15974, 10, -4 }, { -2572, 10, -4 }, { -584, 10, -3 }, { -23728, 10, -4 }, { -18654, 10, -4 }, { -4649, 10, -3 }, { -29498, 10, -4 }, { 33102, 10, -4 }, { 18842, 10, -4 }, { 22637, 10, -4 }, { 46353, 10, -4 }, { 39548, 10, -4 }, { 55113, 10, -4 }, { 40786, 10, -4 }, { 18608, 10, -4 }, { 8973, 10, -4 }, { 14841, 10, -4 }, { -46132, 10, -4 }, { -51629, 10, -4 }, { -52669, 10, -4 }, { -21181, 10, -4 }, { -37802, 10, -4 }, { -26555, 10, -4 }, { -31879, 10, -4 }, { -18775, 10, -4 } }, y { { -6865, 10, -4 }, { 35308, 10, -4 }, { 21152, 10, -4 }, { -2665, 10, -4 }, { -10043, 10, -4 }, { -1721, 10, -3 }, { 5496, 10, -4 }, { 23739, 10, -4 }, { 28365, 10, -4 }, { -16412, 10, -4 }, { -13025, 10, -4 }, { -8088, 10, -4 }, { -509, 10, -4 }, { -15792, 10, -4 }, { 147, 10, -4 }, { 13185, 10, -4 }, { -6736, 10, -4 }, { 15264, 10, -4 }, { -14584, 10, -4 }, { -30729, 10, -4 }, { -26334, 10, -4 }, { -4931, 10, -4 }, { -21631, 10, -4 }, { -16616, 10, -4 }, { -1905, 10, -4 }, { -54, 10, -3 }, { 9879, 10, -4 }, { -18113, 10, -4 }, { -23555, 10, -4 }, { 4476, 10, -4 }, { -10728, 10, -4 }, { -7281, 10, -4 }, { -23626, 10, -4 }, { -34342, 10, -4 }, { -37741, 10, -4 }, { -31193, 10, -4 }, { 29345, 10, -4 }, { 36193, 10, -4 } }, z { { 6831, 10, -4 }, { -408, 10, -4 }, { 7341, 10, -4 }, { 10393, 10, -4 }, { 4612, 10, -4 }, { -1161, 10, -4 }, { -3893, 10, -4 }, { 3007, 10, -4 }, { -6595, 10, -4 }, { 2045, 10, -4 }, { -12563, 10, -4 }, { -16793, 10, -4 }, { -4498, 10, -4 }, { 10553, 10, -4 }, { 5594, 10, -4 }, { 1933, 10, -4 }, { -97, 10, -4 }, { -2743, 10, -4 }, { -6122, 10, -4 }, { 2563, 10, -4 }, { 2921, 10, -4 }, { -13895, 10, -4 }, { -1836, 10, -3 }, { -186, 10, -2 }, { -25805, 10, -4 }, { -3324, 10, -4 }, { -475, 10, -3 }, { 2094, 10, -3 }, { 7264, 10, -4 }, { 15862, 10, -4 }, { -16371, 10, -4 }, { 226, 10, -4 }, { -6281, 10, -4 }, { -3587, 10, -4 }, { 1217, 10, -4 }, { 13107, 10, -4 }, { -10184, 10, -4 }, { -1335, 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 "0037474600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 892739, 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 { 50827, 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 { "10498660 4 18338518534666285470", "11578080 2 17098580627586258396", "11640471 11 17460895994280479556", "116883 192 18412537739194943045", "12054548 360 18410855481766671566", "12173636 292 17904757778393354877", "12553582 1 18409448094257134211", "12841375 25 18338799017595409707", "14790565 3 17907300949152943041", "15475509 8 18129115437524249815", "16945 1 18122615063939321433", "17357779 13 18272638061383104447", "17492 54 18120389893392123236", "192875 21 17312825987581355654", "19422 9 12103546581842438286", "19765921 60 17386856006294423832", "20645476 183 17755583737423154563", "20645477 70 18124304176336169183", "20871999 31 18410572843043663015", "22182313 1 18268407166193136377", "22213442 358 18412544340069222482", "23352939 185 18271534185878580201", "23382010 3 17168147900553959946", "23402539 116 18336543829437682342", "23557571 272 18271524209033548106", "23559900 14 18267294516365857969", "23566358 2 18337662113692458053", "2748010 2 18267845290050046001", "352729 6 17688858745068733731", "7364860 26 18126561460337489433", "84936 31 17345462872590435608" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3641, 10, -1 }, { 762, 10, -2 }, { 337, 10, -2 }, { 107, 10, -2 }, { 173, 10, -2 }, { 218, 10, -2 }, { -19, 10, -2 }, { -495, 10, -2 }, { -246, 10, -2 }, { -234, 10, -2 }, { 5, 10, -2 }, { 89, 10, -2 }, { -27, 10, -2 }, { 42, 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 { 75857, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2068, 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, 13, 10, 2, 16, 8, 14, 3, 12, 11, 4, 15, 5, 6, 9, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "21", "1 -0.56", "10 0.28", "13 0.28", "14 0.37", "15 0.41", "16 0.13", "17 0.72", "18 0.41", "19 0.37", "2 -0.52", "20 0.37", "3 -0.52", "30 0.4", "37 0.4", "38 0.4", "4 -0.87", "5 -0.62", "6 -0.84", "7 -0.62", "8 0.91", "9 -0.9" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 donor", "1 9 cation", "1 9 donor", "4 5 6 7 17 cation", "5 1 10 11 12 13 rings", "6 5 7 15 16 17 18 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 13 } }