PC-Compounds ::= { { id { id cid 53635102 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 5, 7, 21, 6, 8, 10, 30, 31, 6, 10, 20, 9, 8, 11, 12, 13, 14, 15, 22, 16, 23, 17, 24, 18, 25, 16, 26, 27, 19, 28, 19, 29, 32 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 10, below 20, 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 }, conformers { { x { { 642, 10, -4 }, { -14003, 10, -4 }, { -3774, 10, -4 }, { 3769, 10, -4 }, { -77, 10, -4 }, { 4539, 10, -4 }, { -22694, 10, -4 }, { -17585, 10, -4 }, { 18931, 10, -4 }, { 1502, 10, -4 }, { -36565, 10, -4 }, { -2637, 10, -3 }, { 26677, 10, -4 }, { 24927, 10, -4 }, { -45262, 10, -4 }, { -40163, 10, -4 }, { 40421, 10, -4 }, { 38669, 10, -4 }, { 46417, 10, -4 }, { 5891, 10, -4 }, { -17804, 10, -4 }, { -40698, 10, -4 }, { -22489, 10, -4 }, { 22161, 10, -4 }, { 19018, 10, -4 }, { -56, 10, -1 }, { -46909, 10, -4 }, { 4645, 10, -3 }, { 43341, 10, -4 }, { 4297, 10, -4 }, { 4955, 10, -4 }, { 57117, 10, -4 } }, y { { 18161, 10, -4 }, { 12364, 10, -4 }, { -11544, 10, -4 }, { 34649, 10, -4 }, { 12058, 10, -4 }, { -2033, 10, -4 }, { 2616, 10, -4 }, { -9166, 10, -4 }, { -4509, 10, -4 }, { 21694, 10, -4 }, { 4249, 10, -4 }, { -19037, 10, -4 }, { -2614, 10, -4 }, { -8752, 10, -4 }, { -5617, 10, -4 }, { -17248, 10, -4 }, { -4963, 10, -4 }, { -11101, 10, -4 }, { -9208, 10, -4 }, { 15573, 10, -4 }, { 20883, 10, -4 }, { 13289, 10, -4 }, { -28232, 10, -4 }, { 577, 10, -4 }, { -10231, 10, -4 }, { -4219, 10, -4 }, { -24955, 10, -4 }, { -3514, 10, -4 }, { -14398, 10, -4 }, { 37323, 10, -4 }, { 42076, 10, -4 }, { -11041, 10, -4 } }, z { { 17509, 10, -4 }, { -9599, 10, -4 }, { 1176, 10, -4 }, { 1769, 10, -4 }, { -5568, 10, -4 }, { -1919, 10, -4 }, { -5034, 10, -4 }, { 556, 10, -4 }, { -1496, 10, -4 }, { 5774, 10, -4 }, { -6113, 10, -4 }, { 5189, 10, -4 }, { -1294, 10, -3 }, { 10361, 10, -4 }, { -1464, 10, -4 }, { 4223, 10, -4 }, { -12528, 10, -4 }, { 10774, 10, -4 }, { -67, 10, -3 }, { -1406, 10, -3 }, { -13558, 10, -4 }, { -10527, 10, -4 }, { 9504, 10, -4 }, { -22296, 10, -4 }, { 19364, 10, -4 }, { -2291, 10, -4 }, { 7831, 10, -4 }, { -21444, 10, -4 }, { 20008, 10, -4 }, { -8008, 10, -4 }, { 8579, 10, -4 }, { -349, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0332681E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 674143, 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 { "10465860 250 18410285904578492234", "11543360 7 16587746459826734599", "11578080 2 17532905351377722108", "12236239 1 17676488320296905918", "12403814 3 17168427056648893853", "12553582 1 18410569608775533639", "12707595 3 18411701027662233831", "12714826 92 18335135371567924623", "12788726 201 18262240997684012048", "13134695 92 17560516308865034729", "13140716 1 18265337386185381563", "14787075 74 18117274968487318768", "15342168 16 15696563741873697090", "15375462 189 18113904844429835275", "15848700 24 18273491277768289326", "16752209 62 18263077734506671806", "16945 1 18335139739639387309", "17357779 13 17988915639612846001", "17804303 29 18335702775866798223", "1813 80 18060147539188967148", "18186145 218 13262399964059636758", "18222031 100 18131068259647060215", "200 152 17748829596708352818", "20097449 115 18341891908991087113", "20510252 161 18268426841564549624", "20600515 1 18130237020271619436", "21033648 29 16988835052119141803", "21041028 32 18131074852796626881", "21267235 1 18041007227756248411", "21296965 67 18341896302763404992", "2297311 6 18341341002801093318", "23175994 123 18343024389151401733", "23366157 5 17898849316427639181", "23402539 116 18200867396603318430", "23419403 2 18194092270599479372", "23557571 272 18271810060618713822", "23558518 356 17831585271133066018", "23559900 14 18408880707950233294", "238078 22 18337121124080446046", "2748010 2 18268409365126734117", "298252 57 9439399125299149708", "3004659 81 17894909590683504250", "3286 77 18269555095540803431", "3411729 13 18125996307214058328", "5902787 121 18409445924981690114", "68521 5 18339082588141718460", "69090 78 7925621198732869896", "7364860 26 18125162890094850653", "7495541 125 18189059844839451971", "81228 2 18056775233915818464", "8863177 126 17825684506466670443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3702, 10, -1 }, { 821, 10, -2 }, { 233, 10, -2 }, { 116, 10, -2 }, { 8, 10, -1 }, { 203, 10, -2 }, { 11, 10, -2 }, { -496, 10, -2 }, { -81, 10, -2 }, { -64, 10, -2 }, { 71, 10, -2 }, { 78, 10, -2 }, { 17, 10, -2 }, { 23, 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 { 816376, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1971, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 6, 2, 5, 8, 4, 7, 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 { "31", "1 -0.57", "10 0.57", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.87", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.63", "30 0.37", "31 0.37", "32 0.15", "4 -0.8", "5 0.49", "6 0.3", "7 0.1", "8 0.18", "9 0.09" } }, { 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 { 24, 10, -1 } }, { 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 1 acceptor", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 4 donor", "6 2 3 5 6 7 8 rings", "6 7 8 11 12 15 16 rings", "6 9 13 14 17 18 19 rings" } } }, count { heavy-atom 19, 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 8 } } }