PC-Compound ::= { id { id cid 53301933 }, 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, 39, 40, 41, 42, 43, 44 }, element { br, s, s, o, o, o, o, n, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 13, 18, 20, 10, 14, 19, 39, 19, 21, 18, 20, 38, 20, 21, 40, 11, 15, 16, 12, 28, 29, 13, 17, 14, 30, 31, 34, 35, 36, 32, 33, 37, 18, 19, 22, 23, 24, 25, 41, 26, 42, 27, 43, 27, 44 }, order { single, single, single, double, single, single, single, single, double, double, 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, double, single, single, single, double, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 9084, 10, -3 }, { -21169, 10, -4 }, { 6879, 10, -4 }, { -60209, 10, -4 }, { -2683, 10, -3 }, { -7185, 10, -4 }, { 23036, 10, -4 }, { 477, 10, -4 }, { 23504, 10, -4 }, { -60278, 10, -4 }, { -47985, 10, -4 }, { -35615, 10, -4 }, { -36433, 10, -4 }, { -49153, 10, -4 }, { -60907, 10, -4 }, { -73088, 10, -4 }, { -22094, 10, -4 }, { -132, 10, -2 }, { -17821, 10, -4 }, { 9968, 10, -4 }, { 29221, 10, -4 }, { 44064, 10, -4 }, { 50699, 10, -4 }, { 51373, 10, -4 }, { 64641, 10, -4 }, { 65316, 10, -4 }, { 71949, 10, -4 }, { -49544, 10, -4 }, { -4685, 10, -3 }, { -50597, 10, -4 }, { -49326, 10, -4 }, { -73351, 10, -4 }, { -73952, 10, -4 }, { -62355, 10, -4 }, { -51775, 10, -4 }, { -6915, 10, -3 }, { -81964, 10, -4 }, { 456, 10, -3 }, { -23748, 10, -4 }, { 29807, 10, -4 }, { 45187, 10, -4 }, { 46673, 10, -4 }, { 69658, 10, -4 }, { 70869, 10, -4 } }, y { { 2204, 10, -4 }, { -19018, 10, -4 }, { -30372, 10, -4 }, { -113, 10, -2 }, { 25383, 10, -4 }, { 24475, 10, -4 }, { 1116, 10, -3 }, { -4838, 10, -4 }, { -11054, 10, -4 }, { 2789, 10, -4 }, { 9692, 10, -4 }, { 1573, 10, -4 }, { -11695, 10, -4 }, { -18932, 10, -4 }, { 5078, 10, -4 }, { 8443, 10, -4 }, { 5768, 10, -4 }, { -4458, 10, -4 }, { 18987, 10, -4 }, { -14844, 10, -4 }, { 1137, 10, -4 }, { 1394, 10, -4 }, { 10097, 10, -4 }, { -7064, 10, -4 }, { 1034, 10, -3 }, { -6823, 10, -4 }, { 1879, 10, -4 }, { 10544, 10, -4 }, { 19814, 10, -4 }, { -20606, 10, -4 }, { -2866, 10, -3 }, { 6488, 10, -4 }, { 19242, 10, -4 }, { 15674, 10, -4 }, { 1801, 10, -4 }, { -629, 10, -4 }, { 3585, 10, -4 }, { 447, 10, -3 }, { 34358, 10, -4 }, { -18702, 10, -4 }, { 16733, 10, -4 }, { -13713, 10, -4 }, { 17171, 10, -4 }, { -13414, 10, -4 } }, z { { -2404, 10, -4 }, { -4094, 10, -4 }, { 9591, 10, -4 }, { -97, 10, -4 }, { 14606, 10, -4 }, { 3207, 10, -4 }, { -4486, 10, -4 }, { 525, 10, -4 }, { 296, 10, -3 }, { -3291, 10, -4 }, { 3161, 10, -4 }, { 1128, 10, -4 }, { -2507, 10, -4 }, { -5246, 10, -4 }, { -18478, 10, -4 }, { 2996, 10, -4 }, { 2728, 10, -4 }, { 189, 10, -4 }, { 6566, 10, -4 }, { 4022, 10, -4 }, { -1035, 10, -4 }, { -1365, 10, -4 }, { -10015, 10, -4 }, { 6978, 10, -4 }, { -10325, 10, -4 }, { 6669, 10, -4 }, { -1982, 10, -4 }, { 13998, 10, -4 }, { -884, 10, -4 }, { -15969, 10, -4 }, { -23, 10, -3 }, { 13779, 10, -4 }, { 1404, 10, -4 }, { -20843, 10, -4 }, { -23547, 10, -4 }, { -22903, 10, -4 }, { -1219, 10, -4 }, { 15, 10, -3 }, { 17096, 10, -4 }, { 5161, 10, -4 }, { -16626, 10, -4 }, { 14159, 10, -4 }, { -1713, 10, -3 }, { 13293, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032D52AD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 905217, 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 { 66122, 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 { "10 15 17530967977703596611", "10299344 5 18333169471132898598", "10411042 1 17982167031554984671", "10670039 82 18343864394486651688", "10730089 173 18342176673923042542", "10906281 52 18341625785023908475", "11135926 11 18408317766370761231", "11315181 36 18410858780143357889", "11524674 6 15985103032957408135", "11578080 2 17460580438917630181", "12107698 1 17632576059029416232", "12166972 35 18113337552497002236", "12236239 1 18259983786026975750", "12788726 201 17988078877732383369", "12838862 33 18337655469219639328", "13533116 47 18114455683303664274", "13631057 29 18337669836829983891", "13782708 43 16200145547056294238", "13911987 19 18340754963409262263", "13914758 101 17095517362310765388", "14068700 675 18341613749819247989", "14123256 10 18343302565572240428", "14251764 18 18260828207632629810", "14251764 46 14779265315456159311", "14294032 229 18197784306033821881", "14394314 77 18410859828422009065", "15131766 46 16155983749528070732", "15183329 4 18413393129413997498", "15419008 47 17132111338909306976", "1577012 14 18339082584252816352", "18681886 176 18338228366580724858", "21267235 1 18341615966596768459", "23402539 116 18342172293077597342", "23559900 14 18199742712473388185", "3004659 81 18335136527268029096", "335352 9 18341890806044133829", "34797466 226 17131837590773874512", "350125 39 18409727365735942392", "4073 2 17458913759874110114", "4325135 7 18412265030135707372", "437815 12 16559030506338959417", "504579 68 18187940490863507316", "5486654 2 18412262843934407355", "59755656 215 18272934903847986054", "59755656 520 17603581967074277234", "6138700 20 18410293622581871624" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53585, 10, -2 }, { 2281, 10, -2 }, { 228, 10, -2 }, { 103, 10, -2 }, { 2601, 10, -2 }, { 64, 10, -2 }, { 14, 10, -2 }, { -454, 10, -2 }, { 427, 10, -2 }, { -157, 10, -2 }, { -61, 10, -2 }, { -49, 10, -2 }, { -22, 10, -2 }, { -15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1112181, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3122, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 20, 18, 11, 14, 6, 10, 13, 3, 22, 19, 21, 2, 15, 16, 4, 5, 7, 8, 17, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "32", "1 -0.11", "10 0.28", "11 0.18", "12 -0.18", "13 -0.14", "14 0.46", "17 -0.09", "18 0.1", "19 0.81", "2 -0.08", "20 0.5", "21 0.54", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.11", "3 -0.38", "38 0.37", "39 0.5", "4 -0.56", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "13", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 10 15 16 hydrophobe", "3 5 6 19 anion", "5 2 12 13 17 18 rings", "6 22 23 24 25 26 27 rings", "6 4 10 11 12 13 14 rings" } } }, count { heavy-atom 27, 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 11 } }