PC-Compounds ::= { { id { id cid 69483820 }, 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, 42, 43, 44, 45, 46, 47 }, element { cl, o, n, n, n, n, n, n, n, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 18, 18, 18, 19, 19, 19, 22, 22, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 26, 21, 15, 17, 21, 11, 16, 16, 18, 42, 8, 17, 20, 22, 43, 21, 44, 20, 23, 11, 12, 13, 14, 15, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 17, 19, 38, 39, 20, 40, 41, 23, 24, 25, 26, 45, 27, 46, 27, 47 }, order { single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -50596, 10, -4 }, { 41239, 10, -4 }, { 28287, 10, -4 }, { 13583, 10, -4 }, { 10006, 10, -4 }, { 2567, 10, -3 }, { -24655, 10, -4 }, { 33217, 10, -4 }, { -21148, 10, -4 }, { 16853, 10, -4 }, { 19272, 10, -4 }, { 8336, 10, -4 }, { 3033, 10, -3 }, { 9412, 10, -4 }, { 26494, 10, -4 }, { 15211, 10, -4 }, { 23151, 10, -4 }, { 2222, 10, -4 }, { -12015, 10, -4 }, { -19228, 10, -4 }, { 35032, 10, -4 }, { -30466, 10, -4 }, { -28141, 10, -4 }, { -37347, 10, -4 }, { -32891, 10, -4 }, { -42004, 10, -4 }, { -39825, 10, -4 }, { 13304, 10, -4 }, { -1515, 10, -4 }, { 6514, 10, -4 }, { 36161, 10, -4 }, { 36488, 10, -4 }, { 28811, 10, -4 }, { -23, 10, -4 }, { 15345, 10, -4 }, { 6982, 10, -4 }, { 31028, 10, -4 }, { 6921, 10, -4 }, { 1899, 10, -4 }, { -17751, 10, -4 }, { -11756, 10, -4 }, { 1163, 10, -3 }, { -24417, 10, -4 }, { 36669, 10, -4 }, { -38956, 10, -4 }, { -31248, 10, -4 }, { -43507, 10, -4 } }, y { { -25463, 10, -4 }, { 747, 10, -4 }, { 142, 10, -3 }, { -3227, 10, -4 }, { 1995, 10, -3 }, { 23653, 10, -4 }, { 4187, 10, -4 }, { 20576, 10, -4 }, { 21114, 10, -4 }, { -27276, 10, -4 }, { -13432, 10, -4 }, { -26599, 10, -4 }, { -33927, 10, -4 }, { -35604, 10, -4 }, { -11349, 10, -4 }, { 9159, 10, -4 }, { 12031, 10, -4 }, { 18565, 10, -4 }, { 23685, 10, -4 }, { 16608, 10, -4 }, { 6614, 10, -4 }, { 427, 10, -4 }, { 11158, 10, -4 }, { -11088, 10, -4 }, { 10535, 10, -4 }, { -11537, 10, -4 }, { -929, 10, -4 }, { -20985, 10, -4 }, { -22121, 10, -4 }, { -36682, 10, -4 }, { -27948, 10, -4 }, { -35437, 10, -4 }, { -43803, 10, -4 }, { -30835, 10, -4 }, { -37101, 10, -4 }, { -4556, 10, -3 }, { -19147, 10, -4 }, { 2446, 10, -3 }, { 8236, 10, -4 }, { 22608, 10, -4 }, { 34405, 10, -4 }, { 29353, 10, -4 }, { -1283, 10, -4 }, { 27905, 10, -4 }, { -19249, 10, -4 }, { 18726, 10, -4 }, { -1425, 10, -4 } }, z { { -18633, 10, -4 }, { -29743, 10, -4 }, { -10203, 10, -4 }, { 12549, 10, -4 }, { 15318, 10, -4 }, { -879, 10, -3 }, { 15662, 10, -4 }, { -19855, 10, -4 }, { 1692, 10, -4 }, { 10339, 10, -4 }, { 5112, 10, -4 }, { 2312, 10, -3 }, { 13526, 10, -4 }, { -226, 10, -4 }, { -6042, 10, -4 }, { 8683, 10, -4 }, { -3646, 10, -4 }, { 27241, 10, -4 }, { 25098, 10, -4 }, { 13887, 10, -4 }, { -21007, 10, -4 }, { 3825, 10, -4 }, { -4733, 10, -4 }, { -15, 10, -4 }, { -17943, 10, -4 }, { -13197, 10, -4 }, { -22019, 10, -4 }, { 31128, 10, -4 }, { 21312, 10, -4 }, { 27043, 10, -4 }, { 20633, 10, -4 }, { 4588, 10, -4 }, { 18043, 10, -4 }, { -3146, 10, -4 }, { -9317, 10, -4 }, { 3671, 10, -4 }, { -12019, 10, -4 }, { 35198, 10, -4 }, { 309, 10, -2 }, { 34381, 10, -4 }, { 22762, 10, -4 }, { 11822, 10, -4 }, { 24167, 10, -4 }, { -25922, 10, -4 }, { 6949, 10, -4 }, { -24872, 10, -4 }, { -32244, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04243D2C00000004" }, { 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 { 668523, 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 { 56047, 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 { "10928967 22 18129653223143751063", "11477941 20 16386243049231853734", "11578080 2 17907835337858553216", "11725454 13 16226335927172931816", "12156800 1 12592971389339370059", "12166972 35 18189596285785685363", "12363563 72 17344882193038311873", "12403259 327 15835054622450578066", "12553582 1 17846779573009981211", "12788726 201 17987526918516110273", "13004483 165 16743101667832432418", "13009979 54 18055350241161085946", "13383661 66 17835264593622818591", "13617811 41 17826202333814875015", "13947920 24 17537459678705225196", "14114206 34 18201449060035508589", "14468879 13 16805606992826964783", "14674994 50 17257910616822191382", "15003188 105 17912897742510749199", "15324115 91 18189316005194354967", "15664445 248 18123450938207362361", "17809404 112 16413477088508588549", "21315764 21 17752471071924213303", "21860390 5 16009848620377783312", "235170 7 17531244002451139879", "23559900 14 18044909360827813743", "238 59 17967534562273997562", "25222932 49 17627195160844796063", "26353 1 17319573479718736694", "312425 83 17531793659359298983", "340366 18 17757259384923592925", "404807 78 17318445767684777451", "4409770 3 17689171414635404448", "469060 322 16882764246016695995", "484985 159 13753910150325770948", "57359948 33 17754974814957287189", "57527585 21 17313969475179270557", "6669772 16 17697287957853373544", "86090 222 17690266536913021643" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51678, 10, -2 }, { 834, 10, -2 }, { 387, 10, -2 }, { 294, 10, -2 }, { 682, 10, -2 }, { 237, 10, -2 }, { -37, 10, -2 }, { 323, 10, -2 }, { -677, 10, -2 }, { -133, 10, -2 }, { 178, 10, -2 }, { -142, 10, -2 }, { -95, 10, -2 }, { -305, 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 { 1124763, 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 { 2869, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 72, 63, 29, 75, 16, 8, 52, 65, 30, 80, 47, 46, 7, 71, 51, 44, 74, 42, 6, 62, 60, 19, 53, 1, 22, 35, 50, 73, 25, 48, 55, 81, 59, 43, 40, 82, 27, 78, 5, 61, 20, 14, 12, 49, 45, 77, 24, 68, 34, 28, 56, 39, 36, 10, 67, 64, 11, 26, 38, 58, 32, 76, 41, 66, 37, 54, 13, 79, 70, 21, 33, 18, 9, 57, 69, 17, 3, 31, 23, 2, 15 } } } } }, 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 { "31", "1 -0.18", "10 0.14", "11 0.03", "15 -0.04", "16 0.5", "17 0.51", "18 0.37", "19 0.18", "2 -0.57", "20 0.01", "21 0.69", "22 -0.15", "23 0.23", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "3 -0.23", "37 0.15", "4 -0.62", "42 0.4", "43 0.27", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "5 -0.82", "6 -0.51", "7 0.03", "8 -0.37", "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 { 5, 10, 0 } }, { 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 { "11", "1 2 acceptor", "1 5 donor", "1 7 donor", "1 8 donor", "3 4 5 16 cation", "3 7 9 20 cation", "4 10 12 13 14 hydrophobe", "5 3 6 8 17 21 rings", "5 7 9 20 22 23 rings", "6 22 23 24 25 26 27 rings", "6 3 4 11 15 16 17 rings" } } }, count { heavy-atom 27, 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 15 } } }