PC-Compounds ::= { { id { id cid 71821964 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 9, 19, 5, 8, 9, 10, 15, 16, 6, 20, 21, 7, 22, 23, 8, 11, 12, 10, 24, 25, 13, 26, 14, 27, 14, 28, 29, 17, 19, 18, 30, 18, 31, 32, 33 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, 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 }, conformers { { x { { -5102, 10, -4 }, { -35504, 10, -4 }, { 1083, 10, -3 }, { -26291, 10, -4 }, { 14477, 10, -4 }, { 29708, 10, -4 }, { 33716, 10, -4 }, { 22657, 10, -4 }, { -204, 10, -3 }, { -1291, 10, -3 }, { 4658, 10, -3 }, { 24277, 10, -4 }, { 48295, 10, -4 }, { 37218, 10, -4 }, { -33359, 10, -4 }, { -33361, 10, -4 }, { -45116, 10, -4 }, { -45116, 10, -4 }, { -28959, 10, -4 }, { 11038, 10, -4 }, { 9356, 10, -4 }, { 34167, 10, -4 }, { 32493, 10, -4 }, { -13466, 10, -4 }, { -11435, 10, -4 }, { 55143, 10, -4 }, { 15952, 10, -4 }, { 5827, 10, -3 }, { 38714, 10, -4 }, { -29497, 10, -4 }, { -52889, 10, -4 }, { -52836, 10, -4 }, { -19201, 10, -4 } }, y { { -7896, 10, -4 }, { -20396, 10, -4 }, { 6294, 10, -4 }, { 7121, 10, -4 }, { 18674, 10, -4 }, { 18781, 10, -4 }, { 6041, 10, -4 }, { -878, 10, -4 }, { 2409, 10, -4 }, { 12019, 10, -4 }, { 1066, 10, -4 }, { -12992, 10, -4 }, { -11107, 10, -4 }, { -1808, 10, -3 }, { -3232, 10, -4 }, { 1242, 10, -3 }, { -4565, 10, -4 }, { 5336, 10, -4 }, { -11015, 10, -4 }, { 27315, 10, -4 }, { 18814, 10, -4 }, { 27458, 10, -4 }, { 1876, 10, -3 }, { 13089, 10, -4 }, { 21808, 10, -4 }, { 6472, 10, -4 }, { -18648, 10, -4 }, { -15223, 10, -4 }, { -27555, 10, -4 }, { 20723, 10, -4 }, { -11842, 10, -4 }, { 7115, 10, -4 }, { -8532, 10, -4 } }, z { { 798, 10, -3 }, { -19358, 10, -4 }, { -1481, 10, -4 }, { 2325, 10, -4 }, { -8687, 10, -4 }, { -10381, 10, -4 }, { -3696, 10, -4 }, { 1286, 10, -4 }, { 1978, 10, -4 }, { -2228, 10, -4 }, { -2259, 10, -4 }, { 7847, 10, -4 }, { 4326, 10, -4 }, { 9343, 10, -4 }, { -3216, 10, -4 }, { 12801, 10, -4 }, { 3837, 10, -4 }, { 13971, 10, -4 }, { -1439, 10, -3 }, { -2893, 10, -4 }, { -18371, 10, -4 }, { -5422, 10, -4 }, { -20964, 10, -4 }, { -13093, 10, -4 }, { 2433, 10, -4 }, { -615, 10, -3 }, { 11846, 10, -4 }, { 5583, 10, -4 }, { 14453, 10, -4 }, { 18556, 10, -4 }, { 1945, 10, -4 }, { 21324, 10, -4 }, { -18859, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0447EA8C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 458815, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30533, 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 { "10062212 137 18342457045393741015", "11471102 20 17967819353614268176", "11578080 2 18125691621933795681", "11796584 16 16773528681099756310", "12107183 9 17688877432017927432", "12236239 1 18413673513073376153", "12403259 415 16370725945700095061", "12553582 1 18187359896704391914", "12616971 3 18410014342465376636", "12633257 1 17346323717359797289", "13167823 11 18413390938289638554", "13760787 5 18260831509460225717", "13862211 1 17968374547136581554", "14386348 63 16587748633259378609", "15375462 189 18411702092719281656", "15537594 2 18408893927353194374", "15788980 27 18113616768114712140", "15806764 133 15864070983536885669", "15961568 22 13335600032573828182", "16988056 13 11180514155158500383", "17349148 13 18260260854720454554", "17357779 13 17095794464957826980", "1813 80 18188503371364072820", "18186145 218 16660078906049242977", "19050596 39 18342460343691299625", "200 152 18334855017456540577", "20281475 54 18412821417083681679", "20645477 70 17676490562142922160", "21033648 29 16732974358038752893", "21065201 7 16916797278896043349", "21267235 1 18115317678939573130", "2255824 54 18261399996206974244", "22646028 1 18413105060939736032", "23402539 116 18259981540064918028", "23503953 91 18060701675885262761", "235170 7 15430038734023250418", "23557571 272 16056613010143966768", "23559900 14 17822579407776651720", "23596394 208 15936399010159022346", "23598288 3 18339923719407018861", "23598291 2 18412543249131543109", "312423 11 18341333413182216639", "3268164 11 13984658179163360947", "351380 3 18408888408446910258", "5104073 3 18408891749604497825", "5281201 14 16370729227234379582", "573450 72 18060699498489661959", "5924683 9 16773502357171267927", "602551 16 17203603826324053390", "633830 44 17530682095779268737", "7064713 232 17917423186093639502", "9981440 41 17402605745616258048" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36931, 10, -2 }, { 1066, 10, -2 }, { 186, 10, -2 }, { 131, 10, -2 }, { 8, 10, -1 }, { 9, 10, -2 }, { 34, 10, -2 }, { -253, 10, -2 }, { -115, 10, -2 }, { -114, 10, -2 }, { 38, 10, -2 }, { 16, 10, -1 }, { -35, 10, -2 }, { -214, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 805229, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2018, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 81, 73, 86, 82, 83, 20, 36, 93, 30, 2, 57, 60, 87, 95, 43, 48, 12, 51, 31, 25, 65, 96, 62, 35, 24, 33, 50, 22, 66, 47, 91, 42, 44, 39, 67, 98, 53, 100, 69, 61, 9, 72, 19, 27, 74, 76, 56, 71, 29, 38, 68, 78, 88, 49, 41, 89, 17, 59, 4, 97, 16, 40, 46, 6, 84, 11, 75, 18, 15, 92, 7, 70, 13, 58, 32, 8, 94, 45, 52, 14, 63, 79, 54, 80, 26, 23, 90, 77, 10, 37, 64, 28, 99, 34, 55, 21, 85, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "27", "1 -0.57", "10 0.32", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.24", "16 -0.3", "17 -0.15", "18 -0.15", "19 0.59", "2 -0.57", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.48", "30 0.15", "31 0.15", "32 0.15", "33 0.06", "4 0.05", "5 0.3", "6 0.14", "7 -0.14", "8 0.12", "9 0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 46, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "5 3 5 6 7 8 rings", "5 4 15 16 17 18 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 19, 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 } } }