PC-Compounds ::= { { id { id cid 4031879 }, 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 }, element { f, f, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20 }, aid2 { 18, 19, 11, 9, 11, 21, 7, 10, 12, 28, 29, 8, 11, 12, 14, 10, 13, 15, 16, 17, 22, 19, 23, 18, 24, 20, 25, 18, 26, 20, 27 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 50554, 10, -4 }, { -4558, 10, -3 }, { -8166, 10, -4 }, { 1395, 10, -3 }, { 5004, 10, -4 }, { -17475, 10, -4 }, { -3731, 10, -4 }, { -18093, 10, -4 }, { 23295, 10, -4 }, { 1868, 10, -3 }, { 382, 10, -4 }, { -24502, 10, -4 }, { 36957, 10, -4 }, { -25198, 10, -4 }, { 28016, 10, -4 }, { -38045, 10, -4 }, { 46162, 10, -4 }, { 41699, 10, -4 }, { -38742, 10, -4 }, { -45165, 10, -4 }, { 17317, 10, -4 }, { 40506, 10, -4 }, { -20303, 10, -4 }, { 24691, 10, -4 }, { -43176, 10, -4 }, { 56807, 10, -4 }, { -55709, 10, -4 }, { -22303, 10, -4 }, { -7645, 10, -4 } }, y { { -21489, 10, -4 }, { -10627, 10, -4 }, { 25746, 10, -4 }, { 19496, 10, -4 }, { -6774, 10, -4 }, { 3195, 10, -4 }, { 2778, 10, -4 }, { -58, 10, -3 }, { 9188, 10, -4 }, { -3844, 10, -4 }, { 17188, 10, -4 }, { -304, 10, -4 }, { 11988, 10, -4 }, { -4062, 10, -4 }, { -14196, 10, -4 }, { -3517, 10, -4 }, { 1588, 10, -4 }, { -11495, 10, -4 }, { -7276, 10, -4 }, { -7004, 10, -4 }, { 28954, 10, -4 }, { 22155, 10, -4 }, { -4306, 10, -4 }, { -24445, 10, -4 }, { -3346, 10, -4 }, { 3665, 10, -4 }, { -9508, 10, -4 }, { 3336, 10, -4 }, { 5518, 10, -4 } }, z { { 1271, 10, -4 }, { -20681, 10, -4 }, { -4751, 10, -4 }, { -334, 10, -3 }, { 613, 10, -4 }, { 25037, 10, -4 }, { -387, 10, -4 }, { 916, 10, -4 }, { -2079, 10, -4 }, { -248, 10, -4 }, { -2954, 10, -4 }, { 13293, 10, -4 }, { -2787, 10, -4 }, { -10562, 10, -4 }, { 878, 10, -4 }, { 14196, 10, -4 }, { -1649, 10, -4 }, { 176, 10, -4 }, { -966, 10, -3 }, { 2718, 10, -4 }, { -4881, 10, -4 }, { -4234, 10, -4 }, { -20263, 10, -4 }, { 2332, 10, -4 }, { 23777, 10, -4 }, { -2192, 10, -4 }, { 3415, 10, -4 }, { 33925, 10, -4 }, { 2467, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003D858700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 676269, 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 { 40627, 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 { "11471102 20 18334012830631553372", "11578080 2 17773289349560318833", "11796584 16 16153417334300539434", "12236239 1 18060424638063325979", "12363563 72 18260274023011003906", "12553582 1 18410020939804123166", "12596602 18 17275382123355669890", "12633257 1 16415490354275549315", "12892183 10 15841551830291336622", "13134695 92 18337392741886225157", "13140716 1 17976825603734341800", "13544653 18 18333454231253182180", "13760787 5 18408609175342648188", "14289901 80 16271658844378484230", "14386348 63 17676776447607927834", "15196674 1 18335985281466958836", "15375358 24 17749105634040065632", "17349148 13 18131355232097552463", "17357779 13 18186514406211096157", "17862501 102 17775568645321368594", "1813 80 18341067245395252124", "18186145 218 17095239224623701445", "18222031 100 18272646844675568574", "200 152 18412543214977487139", "20325693 3 15285360617885307411", "20645477 70 18187085074579320626", "21065201 7 15936407874728765656", "21267235 1 18337118891030040798", "21728266 224 17060331938229187751", "221490 88 17973166411271716939", "22646028 1 18059856177055103079", "23175994 123 17822297898550868685", "23402539 116 18410292484441983435", "23559900 14 16877938330937471922", "26918003 58 17821729450922945648", "2838139 119 9510089988436798643", "2871803 45 18113898234918213082", "312423 11 18263377918888366724", "3286 77 17489297599264822426", "34797466 226 16153724136356899022", "474 4 17841705511458315616", "5104073 3 18265328418435988944", "573450 72 17418379090583186715", "602551 16 15769489928000323694", "77492 1 17917159398145356881" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37623, 10, -2 }, { 985, 10, -2 }, { 178, 10, -2 }, { 135, 10, -2 }, { 201, 10, -2 }, { 65, 10, -2 }, { 36, 10, -2 }, { -464, 10, -2 }, { -106, 10, -2 }, { 162, 10, -2 }, { -25, 10, -2 }, { -222, 10, -2 }, { -16, 10, -2 }, { -55, 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 { 838577, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1995, 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 "2010.05.05" }, value ivec { 1, 5, 4, 2, 3 } } } } }, 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 -0.19", "10 0.18", "11 0.63", "12 0.1", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.19", "19 0.19", "2 -0.19", "20 -0.15", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.4", "3 -0.57", "4 -0.55", "5 -0.63", "6 -0.9", "7 0.36", "8 0.09", "9 0.12" } }, { 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 { 1, 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 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 6 donor", "6 4 5 7 9 10 11 rings", "6 8 12 14 16 19 20 rings", "6 9 10 13 15 17 18 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }