PC-Compounds ::= { { id { id cid 6763011 }, 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 }, element { o, n, n, n, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 12, 12, 12, 13, 14, 14, 14 }, aid2 { 11, 3, 8, 12, 4, 15, 10, 11, 14, 16, 9, 13, 10, 13, 24, 25, 10, 11, 17, 18, 19, 20, 21, 22, 23 }, order { double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 10, rtop 7, rbottom 9, parity any, 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 }, conformers { { x { { -3463, 10, -3 }, { 30624, 10, -4 }, { 21447, 10, -4 }, { 864, 10, -3 }, { -16815, 10, -4 }, { -18845, 10, -4 }, { 3785, 10, -4 }, { 29671, 10, -4 }, { -14181, 10, -4 }, { 409, 10, -4 }, { -2303, 10, -3 }, { 44143, 10, -4 }, { -7734, 10, -4 }, { -23485, 10, -4 }, { 23118, 10, -4 }, { -7182, 10, -4 }, { 45395, 10, -4 }, { 46615, 10, -4 }, { 51583, 10, -4 }, { -8859, 10, -4 }, { -17065, 10, -4 }, { -2484, 10, -3 }, { -33188, 10, -4 }, { 20043, 10, -4 }, { 35284, 10, -4 } }, y { { 4009, 10, -4 }, { 8119, 10, -4 }, { -2534, 10, -4 }, { 1675, 10, -4 }, { 17243, 10, -4 }, { -18015, 10, -4 }, { -20829, 10, -4 }, { 1242, 10, -3 }, { -6298, 10, -4 }, { -7807, 10, -4 }, { 5351, 10, -4 }, { 2946, 10, -4 }, { -26329, 10, -4 }, { 30049, 10, -4 }, { -10293, 10, -4 }, { 17146, 10, -4 }, { -46, 10, -3 }, { -5421, 10, -4 }, { 1085, 10, -3 }, { -3701, 10, -3 }, { 36972, 10, -4 }, { 33699, 10, -4 }, { 29233, 10, -4 }, { 152, 10, -2 }, { 2084, 10, -3 } }, z { { -5095, 10, -4 }, { -2167, 10, -4 }, { -4768, 10, -4 }, { -4169, 10, -4 }, { 204, 10, -3 }, { 3157, 10, -4 }, { 1132, 10, -4 }, { 11474, 10, -4 }, { 155, 10, -4 }, { -1221, 10, -4 }, { -128, 10, -3 }, { -4275, 10, -4 }, { 3621, 10, -4 }, { 1395, 10, -4 }, { 1647, 10, -4 }, { 5258, 10, -4 }, { -14626, 10, -4 }, { 2389, 10, -4 }, { -2703, 10, -4 }, { 6002, 10, -4 }, { -4104, 10, -4 }, { 11606, 10, -4 }, { -3561, 10, -4 }, { 13333, 10, -4 }, { 12722, 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 "0067320300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 275178, 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 { 35938, 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 18270963561240684616", "124424 183 18131355219977145270", "12716758 59 18412263969178681898", "13380535 76 18410855443096466582", "13764800 53 18334582373001019595", "14648413 74 17688595957547215547", "17846911 113 18410568509411183081", "20510252 161 18339366390990411426", "20671657 1 17619073832833104653", "21524375 3 18339921498349406807", "2306618 200 18201451306113091498", "23402539 116 18342170111614019303", "23559900 14 18342458175666550076", "2748010 2 18191036603368468551", "305870 269 18190744120015908240", "3071541 12 17905893573904723783", "3071541 236 18187357783285304163", "6333449 129 18340208586785193175", "7364860 26 17908985400770653095", "81228 2 18193570071232114531", "84936 182 18053374397280469489" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24738, 10, -2 }, { 591, 10, -2 }, { 282, 10, -2 }, { 73, 10, -2 }, { 601, 10, -2 }, { 8, 10, -2 }, { 8, 10, -2 }, { 342, 10, -2 }, { -5, 10, -1 }, { -227, 10, -2 }, { 52, 10, -2 }, { 26, 10, -2 }, { 1, 10, -1 }, { 25, 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 { 50057, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1479, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 36, 30, 32, 40, 39, 5, 37, 33, 28, 38, 11, 35, 41, 24, 7, 12, 34, 21, 42, 17, 31, 18, 14, 22, 13, 20, 16, 25, 1, 27, 26, 19, 23, 29, 9, 2, 15, 6, 4, 8, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.57", "10 0.66", "11 0.63", "12 0.27", "13 0.6", "14 0.3", "15 0.36", "16 0.37", "2 -0.27", "20 0.06", "24 0.36", "25 0.36", "3 -0.31", "4 -0.5", "5 -0.73", "6 -0.66", "7 -0.66", "8 -0.72", "9 0.45" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 5 donor", "1 6 acceptor", "1 8 donor", "3 4 7 10 cation", "3 6 7 13 cation", "5 6 7 9 10 13 rings" } } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 7 } } }