PC-Compounds ::= { { id { id cid 57413192 }, 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 }, element { o, o, o, o, o, n, 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, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 22 }, aid2 { 9, 20, 18, 21, 19, 21, 15, 20, 22, 7, 15, 29, 8, 9, 23, 10, 12, 24, 11, 25, 13, 16, 14, 26, 27, 14, 28, 15, 17, 30, 18, 31, 19, 32, 19, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 9, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 12, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 11, below 25, parity clockwise, 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 }, conformers { { x { { 37182, 10, -4 }, { -44516, 10, -4 }, { -49756, 10, -4 }, { -5904, 10, -4 }, { 51778, 10, -4 }, { 9988, 10, -4 }, { 13739, 10, -4 }, { 373, 10, -3 }, { 27965, 10, -4 }, { -10457, 10, -4 }, { 29014, 10, -4 }, { 6079, 10, -4 }, { -13638, 10, -4 }, { 17356, 10, -4 }, { -3014, 10, -4 }, { -20661, 10, -4 }, { -26818, 10, -4 }, { -33526, 10, -4 }, { -36513, 10, -4 }, { 50436, 10, -4 }, { -54764, 10, -4 }, { 52301, 10, -4 }, { 13446, 10, -4 }, { 5325, 10, -4 }, { 30227, 10, -4 }, { 3817, 10, -3 }, { 2997, 10, -3 }, { -1741, 10, -4 }, { 17394, 10, -4 }, { 18268, 10, -4 }, { -18525, 10, -4 }, { -29461, 10, -4 }, { 53858, 10, -4 }, { 5709, 10, -3 }, { -59453, 10, -4 }, { -62365, 10, -4 }, { 5301, 10, -3 }, { 43218, 10, -4 }, { 61126, 10, -4 } }, y { { 693, 10, -3 }, { -17706, 10, -4 }, { 5778, 10, -4 }, { 30989, 10, -4 }, { -9919, 10, -4 }, { 14565, 10, -4 }, { 922, 10, -4 }, { -9335, 10, -4 }, { -234, 10, -3 }, { -4775, 10, -4 }, { -2183, 10, -4 }, { -12168, 10, -4 }, { 8992, 10, -4 }, { -8792, 10, -4 }, { 1918, 10, -3 }, { -14327, 10, -4 }, { 13242, 10, -4 }, { -9857, 10, -4 }, { 3539, 10, -4 }, { 1682, 10, -4 }, { -7732, 10, -4 }, { -6687, 10, -4 }, { 759, 10, -4 }, { -18803, 10, -4 }, { -12475, 10, -4 }, { -7357, 10, -4 }, { 8097, 10, -4 }, { -17257, 10, -4 }, { 21468, 10, -4 }, { -11008, 10, -4 }, { -24951, 10, -4 }, { 23746, 10, -4 }, { -891, 10, -4 }, { 962, 10, -3 }, { -9288, 10, -4 }, { -9021, 10, -4 }, { -15999, 10, -4 }, { -1407, 10, -4 }, { -596, 10, -4 } }, z { { 312, 10, -3 }, { 4694, 10, -4 }, { 5919, 10, -4 }, { -3402, 10, -4 }, { 1188, 10, -3 }, { -1395, 10, -4 }, { 228, 10, -3 }, { -3422, 10, -4 }, { -2518, 10, -4 }, { -709, 10, -4 }, { -17817, 10, -4 }, { -18101, 10, -4 }, { 27, 10, -4 }, { -24532, 10, -4 }, { -1705, 10, -4 }, { 803, 10, -4 }, { 2236, 10, -4 }, { 3014, 10, -4 }, { 3705, 10, -4 }, { 367, 10, -3 }, { 6544, 10, -4 }, { 25712, 10, -4 }, { 13257, 10, -4 }, { 1935, 10, -4 }, { 1081, 10, -4 }, { -20907, 10, -4 }, { -21523, 10, -4 }, { -23683, 10, -4 }, { -22, 10, -2 }, { -35126, 10, -4 }, { 223, 10, -4 }, { 2826, 10, -4 }, { -6402, 10, -4 }, { 7257, 10, -4 }, { 16328, 10, -4 }, { -1248, 10, -4 }, { 31395, 10, -4 }, { 28771, 10, -4 }, { 27888, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036C0E4800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 544069, 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 { 5105, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 18198052578897573874", "10906281 52 18195835005134853581", "11132069 177 18202007620268109109", "11796584 16 17240201053854180027", "11961588 58 11167928161318095282", "12166972 35 17240204347819379940", "12236239 1 17385726893493405027", "12403259 415 17561361747887164832", "12596602 18 18040990731640991608", "12839892 36 18411972538463011082", "12892183 10 18264755594321053114", "13140716 1 18198625634470822187", "13533116 47 17385443228779705888", "13583140 156 18123157205424929768", "13862211 1 18408884066387987387", "13955234 65 16128103248008921630", "14115302 16 17168154480401373467", "14178342 30 18269283356648694081", "14252887 29 18059592273032174119", "15099037 37 18412542076711310188", "15342168 16 16056305241888828392", "15375358 24 18202290190735819351", "15788980 27 17095243618338146679", "16945 1 18338250257855180109", "17349148 13 17530972358253695058", "1813 80 16732985263530682686", "18785283 64 17416392376183010872", "19784866 240 16732984193819802578", "200 152 16008748013295736221", "204376 136 16486966328369367238", "20600515 1 18410579512906372845", "21033648 29 17561367262329709403", "21069387 34 16081096965140905664", "21267235 1 18336276703208001995", "21304303 282 17465911914581877013", "21637258 2 17022890264283491450", "22079108 93 15841544215055896790", "22182313 1 18059299738356518660", "22224240 67 17346591997653824214", "22854114 59 17346604070759238559", "23175994 123 13479138968791792222", "23366157 5 17754182199532590885", "23402539 116 18341888610835836623", "23532345 42 18342750619161430069", "23557571 272 18271540688438038724", "23559900 14 18126021372553144006", "2838139 119 13183017441154423554", "296302 2 15052018957134352103", "3004659 81 18040445377625373190", "4072396 5 18411698776962266079", "4340502 62 16271929332602278127", "465052 167 18410859892924853538", "474 4 14836109001534422082", "5104073 3 17774174383405941955", "57100710 210 17895186667407540660", "621550 34 17489311836959991966", "6913067 236 18130779053718323031", "7364860 26 18057056915457407389", "7495541 125 17460334341692011659", "81228 2 18122655793246272257" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41842, 10, -2 }, { 1069, 10, -2 }, { 187, 10, -2 }, { 165, 10, -2 }, { 126, 10, -2 }, { 97, 10, -2 }, { 8, 10, -2 }, { -191, 10, -2 }, { 698, 10, -2 }, { -1, 10, 0 }, { -57, 10, -2 }, { 277, 10, -2 }, { -62, 10, -2 }, { 61, 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 { 918233, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 223, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 5, 11, 10, 6, 2, 8, 3, 4, 9, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.56", "10 -0.14", "11 0.14", "12 -0.29", "13 0.09", "14 -0.29", "15 0.54", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 0.56", "21 0.56", "22 0.28", "28 0.15", "29 0.37", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 -0.56", "6 -0.73", "7 0.3", "8 0.28", "9 0.28" } }, { 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 { 42, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 2 3 18 19 21 rings", "6 10 13 16 17 18 19 rings", "6 6 7 8 10 13 15 rings", "6 7 8 9 11 12 14 rings" } } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }