PC-Compounds ::= { { id { id cid 55191 }, 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 { o, o, n, n, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26 }, aid2 { 17, 18, 11, 14, 15, 12, 17, 18, 21, 22, 23, 23, 24, 23, 25, 9, 10, 19, 20, 17, 27, 28, 18, 29, 30, 13, 31, 32, 16, 33, 34, 16, 35, 36, 21, 37, 38, 22, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 26, 53, 26, 54, 55 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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 { { 24292, 10, -4 }, { 50935, 10, -4 }, { -11636, 10, -4 }, { 37134, 10, -4 }, { -35632, 10, -4 }, { -47469, 10, -4 }, { -56142, 10, -4 }, { 48312, 10, -4 }, { 42015, 10, -4 }, { 56095, 10, -4 }, { -3343, 10, -4 }, { 28989, 10, -4 }, { 8507, 10, -4 }, { -17011, 10, -4 }, { -22649, 10, -4 }, { 17222, 10, -4 }, { 33486, 10, -4 }, { 47777, 10, -4 }, { 58084, 10, -4 }, { 37628, 10, -4 }, { -25255, 10, -4 }, { -3107, 10, -3 }, { -46779, 10, -4 }, { -58342, 10, -4 }, { -66748, 10, -4 }, { -68399, 10, -4 }, { 49759, 10, -4 }, { 35749, 10, -4 }, { 60244, 10, -4 }, { 64533, 10, -4 }, { 504, 10, -4 }, { -9119, 10, -4 }, { 25305, 10, -4 }, { 35288, 10, -4 }, { 14627, 10, -4 }, { 5542, 10, -4 }, { -9134, 10, -4 }, { -23211, 10, -4 }, { -29062, 10, -4 }, { -18655, 10, -4 }, { 11285, 10, -4 }, { 20956, 10, -4 }, { 65944, 10, -4 }, { 5288, 10, -3 }, { 62973, 10, -4 }, { 32144, 10, -4 }, { 30268, 10, -4 }, { 42223, 10, -4 }, { -29688, 10, -4 }, { -18771, 10, -4 }, { -25219, 10, -4 }, { -39472, 10, -4 }, { -58761, 10, -4 }, { -74133, 10, -4 }, { -77012, 10, -4 } }, y { { -11144, 10, -4 }, { 17349, 10, -4 }, { 1922, 10, -3 }, { 3371, 10, -4 }, { 3926, 10, -4 }, { -13293, 10, -4 }, { -3345, 10, -4 }, { -18977, 10, -4 }, { -20923, 10, -4 }, { -5824, 10, -4 }, { 31247, 10, -4 }, { 14619, 10, -4 }, { 29015, 10, -4 }, { 15941, 10, -4 }, { 21073, 10, -4 }, { 17357, 10, -4 }, { -9263, 10, -4 }, { 6085, 10, -4 }, { -30556, 10, -4 }, { -18975, 10, -4 }, { 3051, 10, -4 }, { 8351, 10, -4 }, { -451, 10, -3 }, { -21276, 10, -4 }, { -11633, 10, -4 }, { -20887, 10, -4 }, { -22285, 10, -4 }, { -29929, 10, -4 }, { -3715, 10, -4 }, { -6421, 10, -4 }, { 33665, 10, -4 }, { 39928, 10, -4 }, { 12697, 10, -4 }, { 23575, 10, -4 }, { 38133, 10, -4 }, { 27783, 10, -4 }, { 14047, 10, -4 }, { 24158, 10, -4 }, { 29449, 10, -4 }, { 23478, 10, -4 }, { 8174, 10, -4 }, { 19481, 10, -4 }, { -31037, 10, -4 }, { -40201, 10, -4 }, { -29377, 10, -4 }, { -28463, 10, -4 }, { -10974, 10, -4 }, { -17646, 10, -4 }, { 1635, 10, -4 }, { -5568, 10, -4 }, { 338, 10, -4 }, { 10624, 10, -4 }, { -28228, 10, -4 }, { -10595, 10, -4 }, { -27411, 10, -4 } }, z { { -19544, 10, -4 }, { 6165, 10, -4 }, { 3567, 10, -4 }, { -6518, 10, -4 }, { 1061, 10, -4 }, { -9935, 10, -4 }, { 10227, 10, -4 }, { 6709, 10, -4 }, { -7082, 10, -4 }, { 6476, 10, -4 }, { 2912, 10, -4 }, { -11002, 10, -4 }, { -6479, 10, -4 }, { -9694, 10, -4 }, { 13098, 10, -4 }, { -1691, 10, -4 }, { -11538, 10, -4 }, { 2261, 10, -4 }, { 9453, 10, -4 }, { 17798, 10, -4 }, { -9258, 10, -4 }, { 14299, 10, -4 }, { 429, 10, -4 }, { -10232, 10, -4 }, { 9312, 10, -4 }, { -792, 10, -4 }, { -1474, 10, -3 }, { -7142, 10, -4 }, { 16411, 10, -4 }, { -52, 10, -3 }, { 12901, 10, -4 }, { -514, 10, -4 }, { -21147, 10, -4 }, { -11611, 10, -4 }, { -6338, 10, -4 }, { -16937, 10, -4 }, { -17035, 10, -4 }, { -13528, 10, -4 }, { 10035, 10, -4 }, { 23026, 10, -4 }, { -902, 10, -4 }, { 8408, 10, -4 }, { 1832, 10, -4 }, { 9464, 10, -4 }, { 1919, 10, -3 }, { 1795, 10, -3 }, { 16521, 10, -4 }, { 27659, 10, -4 }, { -19191, 10, -4 }, { -7225, 10, -4 }, { 1899, 10, -3 }, { 20965, 10, -4 }, { -18549, 10, -4 }, { 17188, 10, -4 }, { -1277, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000D79700000004" }, { 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 { 622911, 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 { 45671, 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 { "10074138 170 17344362042656257033", "10622 236 18334293124033341249", "11211813 128 18411417281861386922", "12107183 9 18271541831828300169", "12166972 35 17894633642960120614", "12596602 18 18342736304220022888", "12655364 74 13319472494960281994", "13533116 47 18338237166805684216", "13782708 43 17822291318882432699", "13885169 86 10375863100013674531", "14251740 57 18272377434430895134", "14251751 18 18334011683838479405", "14251764 75 10231747898910374862", "14344974 204 18048028576775335554", "14347332 77 18410013247908573261", "14528608 73 10737279182445445653", "14848178 5 18260548922092311933", "15019793 15 17759809530478214851", "15142526 21 10952052247465644189", "15183329 4 13551186680489819079", "15342168 16 9655580695127355121", "15510800 12 17822017518627171882", "15721738 202 17846786217160890730", "17492 89 18266740182512360918", "17857418 61 18343586278501206013", "1813 80 18334306378661691429", "18335252 114 8790343096112512161", "19315092 285 18342171138427766632", "1979834 28 17418106411652084807", "20028762 73 18339641149082278914", "21315764 119 16805316691856270647", "21585483 132 18055337296805428647", "25222932 49 18335977636404086206", "270888 7 10087632702434325994", "3680242 22 18410863169969420319", "3729539 64 17676481740465135379", "397830 11 11455614344350887061", "4017518 198 14941065800320440386", "439807 62 18187364329258392871", "44062 13 18115021879851674981", "46194498 28 17023462061695748948", "5104073 3 18202282459747655888", "513202 73 18260552234641206125", "5718773 13 18260543377864799426", "59682541 52 14129047102246777016", "6034566 193 9943513129487004897", "7970288 3 18410007745475127539", "96874 4 18341044194638440583" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49842, 10, -2 }, { 1805, 10, -2 }, { 354, 10, -2 }, { 146, 10, -2 }, { 1314, 10, -2 }, { 62, 10, -2 }, { -1, 10, -2 }, { -1672, 10, -2 }, { -282, 10, -2 }, { -159, 10, -2 }, { -29, 10, -2 }, { -19, 10, -2 }, { -31, 10, -2 }, { -171, 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 { 1030494, 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 { 2826, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 43, 145, 222, 99, 205, 55, 36, 181, 73, 197, 207, 109, 111, 167, 130, 204, 214, 185, 133, 65, 5, 218, 161, 27, 1, 142, 57, 58, 86, 191, 179, 20, 98, 169, 89, 212, 224, 115, 114, 39, 91, 227, 198, 182, 174, 129, 23, 210, 15, 60, 156, 211, 148, 18, 175, 14, 203, 90, 172, 37, 200, 193, 158, 41, 104, 168, 78, 123, 38, 213, 33, 21, 10, 31, 94, 13, 35, 50, 220, 22, 128, 28, 146, 194, 165, 186, 87, 49, 215, 83, 84, 230, 110, 44, 69, 11, 85, 75, 201, 82, 102, 183, 16, 187, 151, 163, 92, 122, 29, 152, 70, 229, 150, 155, 153, 217, 131, 117, 223, 108, 149, 166, 30, 170, 52, 34, 126, 95, 189, 176, 144, 101, 54, 53, 40, 7, 138, 107, 188, 66, 136, 180, 42, 160, 177, 192, 157, 59, 103, 162, 46, 61, 93, 32, 3, 80, 26, 159, 118, 24, 225, 121, 25, 12, 76, 154, 140, 64, 116, 147, 47, 173, 63, 216, 79, 2, 124, 77, 127, 178, 219, 105, 74, 119, 196, 6, 206, 209, 17, 184, 132, 143, 67, 112, 71, 48, 134, 96, 139, 8, 113, 228, 195, 19, 45, 100, 137, 106, 72, 125, 62, 88, 199, 9, 221, 202, 68, 141, 164, 171, 56, 120, 208, 135, 226, 190, 51, 81, 97 } } } } }, 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 { "24", "1 -0.57", "10 0.06", "11 0.27", "12 0.3", "14 0.27", "15 0.27", "17 0.57", "18 0.57", "2 -0.57", "21 0.37", "22 0.37", "23 0.72", "24 0.16", "25 0.16", "26 -0.15", "3 -0.81", "4 -0.42", "5 -0.84", "53 0.15", "54 0.15", "55 0.15", "6 -0.62", "7 -0.62", "9 0.06" } }, { 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 { 8, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 7 acceptor", "3 8 19 20 hydrophobe", "4 5 6 7 23 cation", "6 3 5 14 15 21 22 rings", "6 4 8 9 10 17 18 rings", "6 6 7 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 } } }