PC-Compounds ::= { { id { id cid 5983 }, 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 }, element { o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 20, 20, 20 }, aid2 { 17, 19, 19, 7, 10, 13, 7, 11, 15, 19, 20, 38, 7, 8, 9, 12, 21, 10, 22, 23, 11, 14, 24, 25, 16, 26, 27, 28, 29, 30, 31, 17, 32, 33, 34, 35, 18, 36, 18, 37, 39, 40, 41 }, order { single, single, double, single, single, single, single, single, 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, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 3, top 6, bottom 4, below 21, parity counterclockwise, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 31345, 10, -4 }, { 32688, 10, -4 }, { -325, 10, -2 }, { -22173, 10, -4 }, { 51194, 10, -4 }, { -17224, 10, -4 }, { -28316, 10, -4 }, { -1727, 10, -3 }, { -4849, 10, -4 }, { -30876, 10, -4 }, { -8472, 10, -4 }, { -20015, 10, -4 }, { -46063, 10, -4 }, { 8391, 10, -4 }, { -28841, 10, -4 }, { 1362, 10, -4 }, { 18245, 10, -4 }, { 14753, 10, -4 }, { 38038, 10, -4 }, { 60582, 10, -4 }, { -36819, 10, -4 }, { -15863, 10, -4 }, { -9389, 10, -4 }, { -31011, 10, -4 }, { -38615, 10, -4 }, { -12065, 10, -4 }, { -20649, 10, -4 }, { -29468, 10, -4 }, { -48703, 10, -4 }, { -46919, 10, -4 }, { -53478, 10, -4 }, { 10999, 10, -4 }, { -25385, 10, -4 }, { -39641, 10, -4 }, { -27076, 10, -4 }, { -1121, 10, -4 }, { 22488, 10, -4 }, { 54457, 10, -4 }, { 64281, 10, -4 }, { 68917, 10, -4 }, { 55913, 10, -4 } }, y { { 3073, 10, -4 }, { -4833, 10, -4 }, { -7827, 10, -4 }, { 1384, 10, -3 }, { -5333, 10, -4 }, { -8243, 10, -4 }, { 562, 10, -4 }, { -21532, 10, -4 }, { 3, 10, -3 }, { -21754, 10, -4 }, { 1262, 10, -3 }, { -10151, 10, -4 }, { -5012, 10, -4 }, { -3389, 10, -4 }, { 24926, 10, -4 }, { 22048, 10, -4 }, { 609, 10, -3 }, { 18731, 10, -4 }, { -263, 10, -3 }, { -11217, 10, -4 }, { 1605, 10, -4 }, { -30215, 10, -4 }, { -21858, 10, -4 }, { -28619, 10, -4 }, { -24828, 10, -4 }, { -15973, 10, -4 }, { -537, 10, -4 }, { -1545, 10, -3 }, { -11477, 10, -4 }, { 5293, 10, -4 }, { -6551, 10, -4 }, { -13185, 10, -4 }, { 3448, 10, -3 }, { 24428, 10, -4 }, { 2487, 10, -3 }, { 31905, 10, -4 }, { 26089, 10, -4 }, { -3054, 10, -4 }, { -20533, 10, -4 }, { -4268, 10, -4 }, { -13233, 10, -4 } }, z { { 8004, 10, -4 }, { -13821, 10, -4 }, { -1007, 10, -3 }, { -244, 10, -4 }, { 161, 10, -4 }, { 839, 10, -3 }, { 1433, 10, -4 }, { 775, 10, -4 }, { 6162, 10, -4 }, { -5933, 10, -4 }, { 1219, 10, -4 }, { 23333, 10, -4 }, { -14548, 10, -4 }, { 8518, 10, -4 }, { -6563, 10, -4 }, { -1411, 10, -4 }, { 5813, 10, -4 }, { 882, 10, -4 }, { -2994, 10, -4 }, { -9106, 10, -4 }, { 8328, 10, -4 }, { 7299, 10, -4 }, { -6863, 10, -4 }, { -14456, 10, -4 }, { 1214, 10, -4 }, { 28132, 10, -4 }, { 28563, 10, -4 }, { 24944, 10, -4 }, { -22991, 10, -4 }, { -18125, 10, -4 }, { -6627, 10, -4 }, { 12391, 10, -4 }, { -248, 10, -3 }, { -4842, 10, -4 }, { -17367, 10, -4 }, { -5216, 10, -4 }, { -1182, 10, -4 }, { 9502, 10, -4 }, { -4757, 10, -4 }, { -10387, 10, -4 }, { -18775, 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 "0000175F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 700844, 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 { 35949, 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 { "107951 10 17677907724919703571", "10968037 57 18131077055703184926", "11046707 91 18273500074383615698", "11315181 36 18060421275415202272", "11578080 2 17559378361891393097", "12363563 72 18412269466815747062", "12553582 1 18334012800387434722", "12892183 10 14404913453481216534", "12916754 54 18131069393449529633", "12954195 1 18271516491225653013", "13288520 33 18202284697462072190", "13583140 156 14692293902385739554", "14790565 3 17620760483401789464", "14911166 2 18187356645187197961", "15163728 17 16082756025498590287", "16752209 62 18261943081435218849", "16945 1 18262502780625924233", "17870717 6 18412549786309332758", "18186145 218 17823676733582143495", "18927931 339 18337124384377712478", "19141452 34 18131079229004005491", "19784866 240 17917996113393005839", "19862831 5 17748820847648779498", "200 152 16988839501372684047", "20374829 77 18413384341473222414", "20645476 183 17240771631342256737", "20871999 31 18333730191397069116", "21033648 29 12757442687089909974", "21069387 34 17917427696019907399", "21267235 1 18410013273672777423", "21637258 2 16271630278962507783", "22079108 93 10809341127037110231", "22182313 1 17679869485444144785", "23379529 103 18125437763754833175", "23402539 116 18187650163837691300", "23403322 49 18343022181612330990", "23557571 272 18272090466111806820", "23559900 14 18269262612215149864", "2748010 2 17827075418233551841", "3286 77 16917064511834982010", "3759504 43 17241050899127867873", "474 4 11241971499157524910", "4921388 177 17168159943826757538", "559249 180 18116146667657139954", "59755656 520 17915183412673992009", "9709674 26 18265327502732293361" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38491, 10, -2 }, { 923, 10, -2 }, { 229, 10, -2 }, { 135, 10, -2 }, { 1341, 10, -2 }, { 75, 10, -2 }, { 35, 10, -2 }, { -401, 10, -2 }, { -434, 10, -2 }, { -169, 10, -2 }, { -3, 10, -1 }, { -72, 10, -2 }, { -49, 10, -2 }, { 57, 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 { 824629, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2163, 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, 30, 26, 8, 35, 19, 34, 21, 12, 24, 11, 13, 10, 27, 32, 29, 22, 7, 17, 9, 6, 18, 31, 28, 25, 33, 16, 23, 14, 20, 15, 4, 3, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.23", "10 0.27", "11 0.1", "13 0.27", "14 -0.15", "15 0.37", "16 -0.15", "17 0.08", "18 -0.15", "19 0.78", "2 -0.57", "20 0.3", "3 -0.81", "32 0.15", "36 0.15", "37 0.15", "38 0.37", "4 -0.84", "5 -0.73", "6 0.14", "7 0.64", "9 -0.14" } }, { 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 { 38, 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 { "7", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "5 3 6 7 8 10 rings", "5 4 6 7 9 11 rings", "6 9 11 14 16 17 18 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }