PC-Compounds ::= { { id { id cid 133525 }, 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 }, element { o, o, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 16, 16, 16 }, aid2 { 13, 15, 6, 7, 13, 8, 9, 16, 10, 11, 15, 8, 17, 18, 9, 19, 20, 21, 22, 23, 24, 12, 25, 26, 13, 27, 28, 14, 29, 30, 15, 31, 32, 33, 34, 35 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -6249, 10, -4 }, { -31067, 10, -4 }, { 12827, 10, -4 }, { 41201, 10, -4 }, { -22613, 10, -4 }, { 21568, 10, -4 }, { 19361, 10, -4 }, { 34473, 10, -4 }, { 32353, 10, -4 }, { -27863, 10, -4 }, { -9102, 10, -4 }, { -40447, 10, -4 }, { -795, 10, -4 }, { -45112, 10, -4 }, { -32245, 10, -4 }, { 5371, 10, -3 }, { 16429, 10, -4 }, { 23777, 10, -4 }, { 21417, 10, -4 }, { 12819, 10, -4 }, { 3218, 10, -3 }, { 41036, 10, -4 }, { 37346, 10, -4 }, { 3, 10, 0 }, { -20677, 10, -4 }, { -30083, 10, -4 }, { -5745, 10, -4 }, { -8859, 10, -4 }, { -37973, 10, -4 }, { -48008, 10, -4 }, { -50336, 10, -4 }, { -51454, 10, -4 }, { 52083, 10, -4 }, { 60473, 10, -4 }, { 5893, 10, -3 } }, y { { -8474, 10, -4 }, { 17456, 10, -4 }, { 195, 10, -3 }, { 1216, 10, -4 }, { 728, 10, -4 }, { -3926, 10, -4 }, { 1176, 10, -3 }, { -9257, 10, -4 }, { 6166, 10, -4 }, { -10775, 10, -4 }, { 5408, 10, -4 }, { -14059, 10, -4 }, { -1018, 10, -4 }, { -549, 10, -4 }, { 7203, 10, -4 }, { -3829, 10, -4 }, { -11992, 10, -4 }, { 394, 10, -3 }, { 20617, 10, -4 }, { 14928, 10, -4 }, { -17931, 10, -4 }, { -1271, 10, -3 }, { 1416, 10, -3 }, { -1875, 10, -4 }, { -19018, 10, -4 }, { -7848, 10, -4 }, { 2414, 10, -4 }, { 16279, 10, -4 }, { -20611, 10, -4 }, { -19116, 10, -4 }, { -15, 10, -2 }, { 4623, 10, -4 }, { -1224, 10, -3 }, { -7119, 10, -4 }, { 41, 10, -2 } }, z { { 11621, 10, -4 }, { 9074, 10, -4 }, { 3437, 10, -4 }, { -457, 10, -4 }, { -517, 10, -3 }, { 13579, 10, -4 }, { -5277, 10, -4 }, { 7364, 10, -4 }, { -11105, 10, -4 }, { -12137, 10, -4 }, { -7376, 10, -4 }, { -4356, 10, -4 }, { 3446, 10, -4 }, { 933, 10, -4 }, { 2531, 10, -4 }, { -6107, 10, -4 }, { 18908, 10, -4 }, { 20899, 10, -4 }, { 86, 10, -3 }, { -13425, 10, -4 }, { 103, 10, -3 }, { 15442, 10, -4 }, { -1671, 10, -3 }, { -18207, 10, -4 }, { -1205, 10, -3 }, { -22451, 10, -4 }, { -17337, 10, -4 }, { -6189, 10, -4 }, { 4092, 10, -4 }, { -10425, 10, -4 }, { 10482, 10, -4 }, { -6336, 10, -4 }, { -12943, 10, -4 }, { 1861, 10, -4 }, { -11576, 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 "0002099500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 296579, 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 { 25371, 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 { "10366900 7 14996281444131221453", "10465860 250 16630807707483852434", "10751810 167 18201722855320082273", "11471102 20 17312821580923680536", "11615757 297 17967249810369147797", "11796584 16 17489031453343285878", "12236239 1 18407761430176098845", "124424 183 15841547470503703777", "12500047 106 17417808413793553167", "13167823 11 18342738516102105198", "13288520 33 18201721751471302358", "13296908 3 16200428095774386443", "13675066 3 16487249989041228814", "13760787 5 17385438787387915290", "14386348 63 15985107422339948918", "15375358 24 14692573221225265252", "15653759 3 16988560225566766097", "17834072 33 18411984693467884884", "18186145 218 18261102006490043132", "19026448 4 17275095141877165376", "19422 9 18408321086042441975", "1986462 14 17989487420266694397", "200 152 17749103400746683885", "20279233 1 15626225731917493821", "20281475 54 18335411348970996818", "20325693 3 18131353003504988791", "20645477 56 17774727463751162233", "20645477 70 16515953779704031290", "22094290 60 18131068242720099489", "2297311 6 17918281965036258525", "231179 274 15285352938430820198", "23175994 123 15554450708236363561", "23402539 116 18333729100654672180", "23402655 69 17749381538280598308", "23557571 272 17489593324584740745", "23559900 14 17917703643025743400", "23596394 208 15213288682656159914", "26918003 58 15123510315352826822", "42 15 16487257685559326334", "4990 188 18335143085556184390", "573450 72 18271520923014223571", "633830 44 16806164345889451314" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30259, 10, -2 }, { 1014, 10, -2 }, { 124, 10, -2 }, { 116, 10, -2 }, { 327, 10, -2 }, { 8, 10, -2 }, { 1, 10, -2 }, { -12, 10, -1 }, { -158, 10, -2 }, { -44, 10, -2 }, { 7, 10, -2 }, { -8, 10, -2 }, { -8, 10, -2 }, { -112, 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 { 614153, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1774, 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 { 1, 18, 22, 17, 14, 21, 12, 11, 5, 24, 16, 6, 19, 8, 7, 10, 20, 15, 23, 13, 9, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.57", "10 0.3", "11 0.36", "13 0.57", "14 0.06", "15 0.57", "16 0.27", "2 -0.57", "3 -0.66", "4 -0.81", "5 -0.66", "6 0.3", "7 0.3", "8 0.27", "9 0.27" } }, { 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 { 5, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "5 5 10 12 14 15 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 16, 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 2 } } }