PC-Compounds ::= { { id { id cid 16187414 }, 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 }, element { f, f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 20, 20, 21 }, aid2 { 12, 14, 18, 19, 7, 16, 17, 10, 11, 8, 9, 10, 12, 11, 13, 14, 15, 18, 20, 22, 19, 21, 23, 24, 25, 26, 27, 28, 29, 19, 21, 30, 31 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 16059, 10, -4 }, { 19954, 10, -4 }, { 40234, 10, -4 }, { 42275, 10, -4 }, { -9376, 10, -4 }, { -4967, 10, -4 }, { -7785, 10, -4 }, { 5003, 10, -4 }, { -19163, 10, -4 }, { 596, 10, -3 }, { -17262, 10, -4 }, { 1661, 10, -3 }, { -32136, 10, -4 }, { 18666, 10, -4 }, { -28549, 10, -4 }, { -10187, 10, -4 }, { -10043, 10, -4 }, { 29195, 10, -4 }, { 3022, 10, -3 }, { -43254, 10, -4 }, { -41454, 10, -4 }, { -3395, 10, -3 }, { -274, 10, -2 }, { -12656, 10, -4 }, { -679, 10, -4 }, { -17959, 10, -4 }, { -6341, 10, -4 }, { -20372, 10, -4 }, { -3969, 10, -4 }, { -53263, 10, -4 }, { -50065, 10, -4 } }, y { { -24339, 10, -4 }, { 30063, 10, -4 }, { -12576, 10, -4 }, { 14691, 10, -4 }, { -22786, 10, -4 }, { 18891, 10, -4 }, { -8667, 10, -4 }, { -3006, 10, -4 }, { -534, 10, -4 }, { 11013, 10, -4 }, { 13389, 10, -4 }, { -10937, 10, -4 }, { -5951, 10, -4 }, { 16707, 10, -4 }, { 21542, 10, -4 }, { -29975, 10, -4 }, { -29991, 10, -4 }, { -4997, 10, -4 }, { 8854, 10, -4 }, { 2418, 10, -4 }, { 16191, 10, -4 }, { -16664, 10, -4 }, { 32367, 10, -4 }, { -4053, 10, -3 }, { -29555, 10, -4 }, { -25762, 10, -4 }, { -40239, 10, -4 }, { -30497, 10, -4 }, { -25195, 10, -4 }, { -1787, 10, -4 }, { 2281, 10, -3 } }, z { { 0, 10, 0 }, { -1, 10, -4 }, { -8, 10, -4 }, { -17, 10, -4 }, { 1, 10, -4 }, { 6, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { 6, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 0, 10, 0 }, { 6, 10, -4 }, { -12497, 10, -4 }, { 12499, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { 4, 10, -4 }, { -19, 10, -4 }, { 8, 10, -4 }, { -10923, 10, -4 }, { -17908, 10, -4 }, { -18965, 10, -4 }, { 11378, 10, -4 }, { 16087, 10, -4 }, { 20257, 10, -4 }, { -6, 10, -4 }, { 3, 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 "00F7001600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 810537, 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 { 25433, 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 { "10411042 1 16897646785071896107", "10608611 8 18410574028159503721", "10616163 171 18194967563358762542", "10967382 1 18338516330989301285", "1100329 8 18336823113574994338", "11471102 20 18410570669458148565", "11578080 2 16914807313268784571", "11680986 33 18336836384649067594", "12011746 2 18410296865487876366", "12035759 4 18127661938929181983", "12592029 89 18263084319055462603", "13140716 1 18121779697079399064", "13380535 76 18410574006631588363", "13583140 156 16878208857805428073", "138480 1 17834395618358318247", "14178342 30 18123449825583187306", "14790565 3 18338528451720190548", "15196674 1 18410856546850067077", "15230672 131 12858748952970927171", "15309172 13 18339651048886047977", "15442244 35 18410853265700592874", "15536298 74 18342457015218395016", "16945 1 18410855498798717700", "18186145 218 18271531888160890101", "19591789 44 18337954480553016391", "20028762 73 18201715172368207359", "20510252 161 18343866602142260817", "20645476 183 17823720691944865783", "20645477 70 18195521498830022461", "20739085 24 18048061604334720145", "21197605 99 18194978542219019691", "21267235 1 18339369564923887015", "21501502 16 18267017452256990446", "21524375 3 18409729526236335095", "2334 1 17689999359063910313", "23402539 116 18271232820971709558", "23463225 33 18265051336472109105", "23558518 356 17754736362114436008", "23559900 14 18272652385764005744", "238 59 17540212542536510277", "2748010 2 18266457594511217252", "335352 9 18338797806224436244", "34934 24 18410006680649908896", "350125 39 18193846074251607049", "352729 6 18339086019968047069", "474 4 18267869389464815905", "5104073 3 18410293596849238937", "6138700 20 18051134692443154630", "69090 78 18411978078917367111", "7364860 26 18053101718691874671", "7832392 63 18411416254461661734", "81228 2 17976242858017729057", "8272917 22 18125725587214907253", "8809292 202 18335143115330909042", "9709674 26 18340492269491184110" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39311, 10, -2 }, { 658, 10, -2 }, { 337, 10, -2 }, { 75, 10, -2 }, { 2, 10, -2 }, { 139, 10, -2 }, { 0, 10, 0 }, { -287, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 }, { -18, 10, -2 }, { 5, 10, -1 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 886769, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 207, 10, 0 } } } } }, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.19", "10 0.31", "11 0.31", "12 0.19", "13 -0.15", "14 0.19", "15 -0.15", "16 0.37", "17 0.37", "18 0.19", "19 0.19", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.15", "23 0.15", "3 -0.19", "30 0.15", "31 0.15", "4 -0.19", "5 -0.84", "6 -0.62", "7 0.1" } }, { 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 { 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 { "5", "1 5 cation", "1 6 acceptor", "6 6 7 8 9 10 11 rings", "6 8 10 12 14 18 19 rings", "6 9 11 13 15 20 21 rings" } } }, count { heavy-atom 21, 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 1 } } }