PC-Compounds ::= { { id { id cid 68908655 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { s, f, o, o, o, o, n, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 18, 23, 21, 15, 26, 27, 28, 29, 28, 15, 18, 41, 9, 10, 14, 15, 11, 31, 32, 12, 33, 34, 13, 35, 36, 13, 37, 38, 39, 40, 16, 17, 21, 42, 22, 43, 19, 20, 28, 23, 24, 25, 25, 44, 26, 27, 45, 46, 47, 48, 49, 50, 51, 30, 52, 53, 54, 55, 56 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 21235, 10, -4 }, { -38022, 10, -4 }, { -5881, 10, -4 }, { 6047, 10, -3 }, { 647, 10, -3 }, { 2628, 10, -3 }, { -269, 10, -4 }, { -23189, 10, -4 }, { -32368, 10, -4 }, { -24062, 10, -4 }, { -30208, 10, -4 }, { -21711, 10, -4 }, { -31229, 10, -4 }, { -26879, 10, -4 }, { -8783, 10, -4 }, { -30865, 10, -4 }, { -26228, 10, -4 }, { 13786, 10, -4 }, { 22938, 10, -4 }, { 36224, 10, -4 }, { -34201, 10, -4 }, { -29562, 10, -4 }, { 36621, 10, -4 }, { 48825, 10, -4 }, { -33551, 10, -4 }, { 49071, 10, -4 }, { 6006, 10, -3 }, { 19118, 10, -4 }, { 1522, 10, -4 }, { -561, 10, -3 }, { -42863, 10, -4 }, { -31106, 10, -4 }, { -17176, 10, -4 }, { -34166, 10, -4 }, { -20593, 10, -4 }, { -37834, 10, -4 }, { -23146, 10, -4 }, { -11335, 10, -4 }, { -41524, 10, -4 }, { -28995, 10, -4 }, { -4177, 10, -4 }, { -31567, 10, -4 }, { -23074, 10, -4 }, { -29034, 10, -4 }, { 51568, 10, -4 }, { 47511, 10, -4 }, { -36141, 10, -4 }, { 49814, 10, -4 }, { 49507, 10, -4 }, { 6972, 10, -3 }, { 58743, 10, -4 }, { -5539, 10, -4 }, { 9527, 10, -4 }, { 1353, 10, -4 }, { -1341, 10, -3 }, { -10156, 10, -4 } }, y { { -18341, 10, -4 }, { 34535, 10, -4 }, { -26236, 10, -4 }, { -112, 10, -2 }, { 21406, 10, -4 }, { 24036, 10, -4 }, { -5246, 10, -4 }, { -12265, 10, -4 }, { -23953, 10, -4 }, { -10757, 10, -4 }, { -36912, 10, -4 }, { -23821, 10, -4 }, { -34746, 10, -4 }, { 533, 10, -4 }, { -15582, 10, -4 }, { 11962, 10, -4 }, { 697, 10, -4 }, { -4697, 10, -4 }, { 5068, 10, -4 }, { 128, 10, -3 }, { 23557, 10, -4 }, { 12292, 10, -4 }, { -1125, 10, -3 }, { 8995, 10, -4 }, { 23722, 10, -4 }, { -17837, 10, -4 }, { 3071, 10, -4 }, { 17479, 10, -4 }, { 33628, 10, -4 }, { 30581, 10, -4 }, { -20911, 10, -4 }, { -26221, 10, -4 }, { -322, 10, -3 }, { -74, 10, -2 }, { -41557, 10, -4 }, { -44182, 10, -4 }, { -22081, 10, -4 }, { -27122, 10, -4 }, { -32005, 10, -4 }, { -44098, 10, -4 }, { 313, 10, -3 }, { 12408, 10, -4 }, { -8051, 10, -4 }, { 1243, 10, -3 }, { 8199, 10, -4 }, { 19591, 10, -4 }, { 32753, 10, -4 }, { -17243, 10, -4 }, { -28352, 10, -4 }, { 712, 10, -3 }, { 549, 10, -3 }, { 37853, 10, -4 }, { 40973, 10, -4 }, { 26487, 10, -4 }, { 23065, 10, -4 }, { 39623, 10, -4 } }, z { { 7677, 10, -4 }, { 325, 10, -4 }, { 7917, 10, -4 }, { 5424, 10, -4 }, { -552, 10, -3 }, { -16946, 10, -4 }, { -1114, 10, -4 }, { -814, 10, -4 }, { 3669, 10, -4 }, { -1624, 10, -3 }, { -4183, 10, -4 }, { -23854, 10, -4 }, { -19208, 10, -4 }, { 6915, 10, -4 }, { 2574, 10, -4 }, { -16, 10, -4 }, { 20849, 10, -4 }, { 439, 10, -4 }, { -2891, 10, -4 }, { 561, 10, -4 }, { 6984, 10, -4 }, { 2785, 10, -3 }, { 6322, 10, -4 }, { -1572, 10, -4 }, { 20918, 10, -4 }, { 11242, 10, -4 }, { 7034, 10, -4 }, { -9143, 10, -4 }, { -11098, 10, -4 }, { -24099, 10, -4 }, { 247, 10, -3 }, { 14332, 10, -4 }, { -20228, 10, -4 }, { -18975, 10, -4 }, { -181, 10, -3 }, { -1128, 10, -4 }, { -34582, 10, -4 }, { -22569, 10, -4 }, { -21826, 10, -4 }, { -24464, 10, -4 }, { -5336, 10, -4 }, { -10817, 10, -4 }, { 26465, 10, -4 }, { 38697, 10, -4 }, { -12162, 10, -4 }, { 844, 10, -4 }, { 26365, 10, -4 }, { 22155, 10, -4 }, { 8246, 10, -4 }, { 3855, 10, -4 }, { 17653, 10, -4 }, { -3879, 10, -4 }, { -12501, 10, -4 }, { -3149, 10, -3 }, { -22631, 10, -4 }, { -28243, 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 "041B766F00000001" }, { 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 { 773116, 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 { 40661, 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 { "10721379 63 16332986579952545263", "11014199 57 18191310570531537482", "11513181 2 17912644605595875967", "11552529 35 18131060558981408906", "11578080 2 18056733590013572336", "12107183 9 18123466073598163802", "12156800 1 16676047096624907413", "12422481 6 18263928735659345144", "12553582 1 18186809084586901534", "12788726 201 18056775444791358311", "13009979 54 18270403926564172466", "13140716 1 18334019388841210816", "13965767 371 18052555278133751784", "14068700 675 18127393764912389679", "14142880 1 18411133607117232327", "14294032 229 17917720076456588107", "14856354 85 17387439894403531530", "15420108 30 18052815854358723449", "15484559 13 15805491976390457212", "17349148 13 18265889340790565834", "192875 21 18193268826373143358", "20511986 3 18339067216822817336", "20775438 99 16039385110368044287", "21133410 90 17916568960823961893", "2132832 1 18196644305558415439", "23559900 14 17828751077890858606", "23598288 3 18129111193922715391", "7471813 234 18054216898107139158" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5855, 10, -1 }, { 1007, 10, -2 }, { 45, 10, -1 }, { 213, 10, -2 }, { 1531, 10, -2 }, { 46, 10, -2 }, { -13, 10, -2 }, { -167, 10, -2 }, { 315, 10, -2 }, { -503, 10, -2 }, { -185, 10, -2 }, { -209, 10, -2 }, { 76, 10, -2 }, { -344, 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 { 1250212, 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 { 3267, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 21, 75, 25, 7, 52, 60, 33, 57, 36, 80, 58, 13, 81, 55, 44, 54, 39, 73, 32, 56, 30, 45, 64, 59, 5, 16, 42, 43, 67, 24, 14, 65, 71, 22, 68, 29, 61, 69, 46, 17, 40, 31, 19, 23, 70, 66, 47, 18, 6, 77, 62, 72, 27, 15, 76, 49, 78, 26, 82, 79, 8, 48, 37, 63, 12, 41, 4, 50, 53, 74, 51, 35, 34, 28, 9, 2, 10, 38, 20, 11, 3 } } } } }, 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 { "29", "1 -0.08", "14 -0.14", "15 0.57", "16 -0.15", "17 -0.15", "18 0.1", "19 -0.09", "2 -0.19", "20 -0.18", "21 0.19", "22 -0.15", "23 -0.14", "24 0.18", "25 -0.15", "26 0.46", "27 0.28", "28 0.81", "29 0.28", "3 -0.57", "4 -0.56", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "47 0.15", "5 -0.43", "6 -0.57", "7 -0.49", "8 0.2" } }, { 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 { 9, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "5 1 18 19 20 23 rings", "6 14 16 17 21 22 25 rings", "6 4 20 23 24 26 27 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 30, 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 4 } } }