PC-Compounds ::= { { id { id cid 69667344 }, 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 }, element { f, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 22, 13, 14, 15, 16, 17, 25, 9, 10, 11, 20, 23, 22, 23, 23, 24, 47, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 39, 40, 41, 42, 43, 44, 17, 18, 21, 19, 45, 20, 22, 21, 46, 26, 27, 48, 49, 50, 28, 51, 29, 52, 30, 53, 30, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 1275, 10, -3 }, { -4961, 10, -3 }, { -30274, 10, -4 }, { -24315, 10, -4 }, { -48547, 10, -4 }, { 20097, 10, -4 }, { 27357, 10, -4 }, { 41958, 10, -4 }, { -54387, 10, -4 }, { -56286, 10, -4 }, { -47844, 10, -4 }, { -49913, 10, -4 }, { -50082, 10, -4 }, { -4183, 10, -3 }, { -34751, 10, -4 }, { -17821, 10, -4 }, { -14865, 10, -4 }, { -8014, 10, -4 }, { 4783, 10, -4 }, { 7891, 10, -4 }, { -2114, 10, -4 }, { 15032, 10, -4 }, { 29166, 10, -4 }, { 53705, 10, -4 }, { -20467, 10, -4 }, { 66171, 10, -4 }, { 5288, 10, -3 }, { 77816, 10, -4 }, { 64521, 10, -4 }, { 7699, 10, -3 }, { -65345, 10, -4 }, { -51149, 10, -4 }, { -56398, 10, -4 }, { -66679, 10, -4 }, { -57874, 10, -4 }, { -41559, 10, -4 }, { -53634, 10, -4 }, { -5433, 10, -3 }, { -39979, 10, -4 }, { -56182, 10, -4 }, { -41845, 10, -4 }, { -31446, 10, -4 }, { -32015, 10, -4 }, { -30345, 10, -4 }, { -9861, 10, -4 }, { 676, 10, -4 }, { 43087, 10, -4 }, { -2919, 10, -3 }, { -12504, 10, -4 }, { -1792, 10, -3 }, { 66951, 10, -4 }, { 43407, 10, -4 }, { 87523, 10, -4 }, { 63883, 10, -4 }, { 86054, 10, -4 } }, y { { -8724, 10, -4 }, { -32517, 10, -4 }, { 15584, 10, -4 }, { 2996, 10, -3 }, { -9928, 10, -4 }, { 1277, 10, -3 }, { -2438, 10, -4 }, { 4247, 10, -4 }, { 1985, 10, -4 }, { -21922, 10, -4 }, { -847, 10, -3 }, { 3197, 10, -4 }, { -34199, 10, -4 }, { -21062, 10, -4 }, { 4062, 10, -4 }, { 1491, 10, -3 }, { 22094, 10, -4 }, { 6945, 10, -4 }, { 6201, 10, -4 }, { 13409, 10, -4 }, { 213, 10, -2 }, { -157, 10, -3 }, { 4882, 10, -4 }, { -2717, 10, -4 }, { 36993, 10, -4 }, { 2632, 10, -4 }, { -14966, 10, -4 }, { -427, 10, -3 }, { -21868, 10, -4 }, { -1652, 10, -3 }, { 1924, 10, -4 }, { 11024, 10, -4 }, { -23545, 10, -4 }, { -20882, 10, -4 }, { -6783, 10, -4 }, { 101, 10, -4 }, { -5127, 10, -4 }, { 12357, 10, -4 }, { -36163, 10, -4 }, { -43044, 10, -4 }, { -20234, 10, -4 }, { -22571, 10, -4 }, { 5125, 10, -4 }, { -5236, 10, -4 }, { 1459, 10, -4 }, { 26717, 10, -4 }, { 10991, 10, -4 }, { 42727, 10, -4 }, { 44236, 10, -4 }, { 3013, 10, -3 }, { 12173, 10, -4 }, { -19715, 10, -4 }, { -108, 10, -4 }, { -31457, 10, -4 }, { -21906, 10, -4 } }, z { { -24713, 10, -4 }, { 18184, 10, -4 }, { -13877, 10, -4 }, { 9218, 10, -4 }, { 899, 10, -4 }, { 8999, 10, -4 }, { -8226, 10, -4 }, { 883, 10, -3 }, { -5229, 10, -4 }, { -2597, 10, -4 }, { 15505, 10, -4 }, { -19761, 10, -4 }, { 401, 10, -3 }, { 21679, 10, -4 }, { -20885, 10, -4 }, { -8187, 10, -4 }, { 3345, 10, -4 }, { -14015, 10, -4 }, { -8247, 10, -4 }, { 3398, 10, -4 }, { 9022, 10, -4 }, { -13572, 10, -4 }, { 2885, 10, -4 }, { 5427, 10, -4 }, { 21013, 10, -4 }, { 8673, 10, -4 }, { -1191, 10, -4 }, { 53, 10, -2 }, { -4566, 10, -4 }, { -1321, 10, -4 }, { -4618, 10, -4 }, { 95, 10, -4 }, { -13423, 10, -4 }, { 787, 10, -4 }, { 19636, 10, -4 }, { 1819, 10, -3 }, { -25826, 10, -4 }, { -23882, 10, -4 }, { 217, 10, -4 }, { 1915, 10, -4 }, { 32595, 10, -4 }, { 18482, 10, -4 }, { -31449, 10, -4 }, { -17083, 10, -4 }, { -23215, 10, -4 }, { 18016, 10, -4 }, { 1634, 10, -3 }, { 24322, 10, -4 }, { 18988, 10, -4 }, { 29162, 10, -4 }, { 13824, 10, -4 }, { -3515, 10, -4 }, { 783, 10, -3 }, { -9628, 10, -4 }, { -3927, 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 "04270A100000000A" }, { 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 { 995603, 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 { 55858, 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 { "10391435 84 18334565876263718346", "10577160 183 8358264696690449460", "10674148 151 17313098653928671677", "11393246 34 18336260236868352831", "11477941 20 15502370119172579711", "11621639 307 13263214663690568991", "11796584 16 18040987428125338139", "12422481 6 16917078736671870213", "12760667 363 18409730681593113475", "13782708 43 18333448751238948290", "14347329 18 9367076523178899255", "15064986 266 18272938181524847344", "15183329 4 14923939063681012442", "15461852 350 17022902333969754766", "15510800 12 18261673783324502923", "19611394 137 18272936007564910608", "20505436 4 15721061780275148349", "21267235 1 17703501113826285924", "21307412 95 17896027910622156375", "21623969 137 18202565073180804694", "21756936 100 12247676058863102845", "21781051 124 18201729453418920222", "21796203 349 17844824769826423865", "23522609 53 16629686300693732992", "23559900 14 18114170960646160965", "249057 3 17313098632253233189", "25122255 55 18334580122443820886", "2747138 104 18202281412318467168", "2838139 119 9439402423855287698", "397830 11 18188762985379661672", "4073 2 18340770321753291760", "445580 160 18260546723116892918", "484985 159 18409169883845387267", "54039377 194 16588034524069183283", "57527295 17 18053633951725147581", "58902169 19 15864069841424211966", "6009941 240 18411416177606398829", "6376802 90 18046902680286864461", "6431902 208 18342175557273984027", "70634741 139 17967820495875004988", "9862886 166 18187080654646509878", "999808 66 18343019978389047286" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57258, 10, -2 }, { 1917, 10, -2 }, { 342, 10, -2 }, { 196, 10, -2 }, { 2827, 10, -2 }, { 12, 10, -2 }, { 15, 10, -2 }, { 1611, 10, -2 }, { -274, 10, -2 }, { -531, 10, -2 }, { -221, 10, -2 }, { -279, 10, -2 }, { -9, 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 { 1231001, 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 { 3161, 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 { 10, 63, 51, 32, 48, 13, 72, 70, 83, 64, 33, 75, 74, 39, 7, 26, 50, 2, 47, 1, 68, 82, 62, 81, 34, 42, 76, 53, 73, 14, 56, 60, 16, 21, 80, 23, 52, 91, 86, 46, 87, 36, 19, 40, 59, 88, 20, 15, 49, 29, 44, 65, 77, 67, 31, 66, 55, 22, 25, 24, 30, 84, 90, 58, 17, 85, 38, 69, 54, 27, 35, 89, 41, 6, 4, 57, 18, 78, 5, 3, 61, 28, 43, 79, 8, 11, 12, 71, 9, 45, 37 } } } } }, 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 { "36", "1 -0.19", "10 0.27", "11 0.27", "13 0.28", "14 0.28", "15 0.28", "16 0.08", "17 0.08", "18 -0.15", "2 -0.56", "20 0.31", "21 -0.15", "22 0.5", "23 0.72", "24 0.1", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "4 -0.36", "45 0.15", "46 0.15", "47 0.4", "5 -0.81", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.62", "7 -0.62", "8 -0.6", "9 0.27" } }, { 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 { 92, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 acceptor", "1 8 donor", "4 6 7 8 23 cation", "6 16 17 18 19 20 21 rings", "6 2 5 10 11 13 14 rings", "6 24 26 27 28 29 30 rings", "6 6 7 19 20 22 23 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 } } }