PC-Compounds ::= { { id { id cid 58982201 }, 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 { s, o, o, n, n, c, 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, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29 }, aid2 { 26, 29, 12, 13, 13, 20, 42, 22, 54, 55, 7, 8, 30, 31, 9, 32, 33, 10, 34, 35, 11, 36, 37, 12, 38, 39, 13, 40, 41, 14, 15, 16, 18, 43, 19, 44, 18, 19, 21, 45, 46, 22, 23, 24, 26, 25, 27, 47, 29, 48, 28, 49, 50, 28, 51, 52, 53 }, order { 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, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -37194, 10, -4 }, { 45392, 10, -4 }, { -1607, 10, -4 }, { -8214, 10, -4 }, { -24197, 10, -4 }, { 44883, 10, -4 }, { 39549, 10, -4 }, { 45244, 10, -4 }, { 25189, 10, -4 }, { 49681, 10, -4 }, { 14873, 10, -4 }, { 40897, 10, -4 }, { 777, 10, -4 }, { 26363, 10, -4 }, { 17214, 10, -4 }, { 219, 10, -2 }, { -863, 10, -4 }, { 3601, 10, -4 }, { 8287, 10, -4 }, { -22111, 10, -4 }, { -14877, 10, -4 }, { -29926, 10, -4 }, { -27978, 10, -4 }, { -2461, 10, -3 }, { -43605, 10, -4 }, { -2037, 10, -3 }, { -41658, 10, -4 }, { -49471, 10, -4 }, { -37169, 10, -4 }, { 55085, 10, -4 }, { 38999, 10, -4 }, { 46104, 10, -4 }, { 39966, 10, -4 }, { 52131, 10, -4 }, { 35428, 10, -4 }, { 22316, 10, -4 }, { 24794, 10, -4 }, { 50091, 10, -4 }, { 59903, 10, -4 }, { 14648, 10, -4 }, { 17538, 10, -4 }, { -4432, 10, -4 }, { 20497, 10, -4 }, { 28758, 10, -4 }, { -3291, 10, -4 }, { 5259, 10, -4 }, { -22706, 10, -4 }, { -22673, 10, -4 }, { -49811, 10, -4 }, { -15646, 10, -4 }, { -4624, 10, -3 }, { -6012, 10, -3 }, { -4633, 10, -3 }, { -30082, 10, -4 }, { -14309, 10, -4 } }, y { { -21068, 10, -4 }, { -17448, 10, -4 }, { 26193, 10, -4 }, { 18021, 10, -4 }, { 761, 10, -3 }, { 15868, 10, -4 }, { 29576, 10, -4 }, { 5708, 10, -4 }, { 29133, 10, -4 }, { -8353, 10, -4 }, { 23712, 10, -4 }, { -14338, 10, -4 }, { 22999, 10, -4 }, { -16213, 10, -4 }, { -15529, 10, -4 }, { -18652, 10, -4 }, { -1972, 10, -3 }, { -17284, 10, -4 }, { -20406, 10, -4 }, { 15939, 10, -4 }, { -21533, 10, -4 }, { 10845, 10, -4 }, { 19071, 10, -4 }, { -26939, 10, -4 }, { 8881, 10, -4 }, { -17935, 10, -4 }, { 17109, 10, -4 }, { 12015, 10, -4 }, { -27261, 10, -4 }, { 1717, 10, -3 }, { 12064, 10, -4 }, { 33819, 10, -4 }, { 36365, 10, -4 }, { 9356, 10, -4 }, { 5026, 10, -4 }, { 3937, 10, -3 }, { 23451, 10, -4 }, { -15134, 10, -4 }, { -7825, 10, -4 }, { 30054, 10, -4 }, { 13582, 10, -4 }, { 15644, 10, -4 }, { -1355, 10, -3 }, { -19456, 10, -4 }, { -16563, 10, -4 }, { -22535, 10, -4 }, { 23058, 10, -4 }, { -30511, 10, -4 }, { 4905, 10, -4 }, { -13436, 10, -4 }, { 19536, 10, -4 }, { 10474, 10, -4 }, { -3084, 10, -3 }, { 3852, 10, -4 }, { 8633, 10, -4 } }, z { { -17217, 10, -4 }, { 1668, 10, -3 }, { -14972, 10, -4 }, { 6005, 10, -4 }, { 27197, 10, -4 }, { 2099, 10, -4 }, { -2154, 10, -4 }, { -94, 10, -2 }, { -7541, 10, -4 }, { -5223, 10, -4 }, { 2373, 10, -4 }, { 5669, 10, -4 }, { -3365, 10, -4 }, { 3018, 10, -4 }, { 13525, 10, -4 }, { -9971, 10, -4 }, { -1946, 10, -4 }, { 11042, 10, -4 }, { -12453, 10, -4 }, { 4323, 10, -4 }, { -4496, 10, -4 }, { 14693, 10, -4 }, { -7938, 10, -4 }, { 4397, 10, -4 }, { 12802, 10, -4 }, { -16606, 10, -4 }, { -983, 10, -3 }, { 541, 10, -4 }, { -1252, 10, -4 }, { 5926, 10, -4 }, { 10507, 10, -4 }, { -9853, 10, -4 }, { 6449, 10, -4 }, { -17122, 10, -4 }, { -1415, 10, -3 }, { -10286, 10, -4 }, { -16901, 10, -4 }, { -13805, 10, -4 }, { -1269, 10, -4 }, { 11313, 10, -4 }, { 5501, 10, -4 }, { 1512, 10, -3 }, { 23694, 10, -4 }, { -18346, 10, -4 }, { 19417, 10, -4 }, { -22672, 10, -4 }, { -16476, 10, -4 }, { 14435, 10, -4 }, { 20791, 10, -4 }, { -25231, 10, -4 }, { -19375, 10, -4 }, { -937, 10, -4 }, { 323, 10, -3 }, { 34521, 10, -4 }, { 28917, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0383FF3900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 764329, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50748, 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 { "10708813 3 18339082695600290540", "1100329 8 18410288077768588481", "11513181 2 18059299859053693654", "11578080 2 15069451632325285693", "12422481 6 18123499277921211803", "12467345 10 18341053011994659661", "12596599 1 18202009802348930812", "12633257 1 18340485569589842734", "12788726 201 17620777397056672325", "13140716 1 18411697690393302608", "13583140 156 17895767192045527050", "14117953 113 17762610698951160660", "14251751 93 18338801224913324217", "14464042 87 18200030797267136407", "14840074 17 18337685122001054517", "15001296 14 18410853308434429789", "15297060 5 17704077248248222274", "15968369 153 18058435664641830453", "20691752 17 17967809487905610164", "20764821 26 18334573564223763460", "20905425 154 18125442157838095231", "21623110 236 18413392051044942293", "23227448 37 18410294700803441855", "23559900 14 18058173834693421870", "3027735 51 18051976110784688489", "3298306 158 18260832587566225357", "338550 245 18262242238993234492", "3680242 22 18265053539832523802", "460360 51 18260829344954834188", "463206 1 18410575093353902965", "469060 322 17531804791592815652", "508706 21 18188212116683674648", "5895379 119 17988369186997709994", "6287921 2 17485103894164762065" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57896, 10, -2 }, { 1009, 10, -2 }, { 429, 10, -2 }, { 166, 10, -2 }, { 375, 10, -2 }, { 66, 10, -2 }, { 44, 10, -2 }, { 134, 10, -2 }, { 3, 10, -2 }, { -7, 10, -2 }, { -75, 10, -2 }, { -91, 10, -2 }, { -2, 10, -1 }, { -162, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1216002, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3271, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 12, 54, 17, 32, 13, 79, 47, 3, 37, 27, 68, 10, 86, 41, 6, 51, 14, 35, 21, 20, 67, 1, 46, 57, 11, 18, 9, 40, 29, 80, 33, 45, 84, 24, 7, 64, 22, 34, 88, 87, 53, 63, 4, 62, 50, 38, 85, 26, 16, 56, 49, 81, 60, 5, 36, 19, 30, 74, 44, 15, 43, 66, 48, 31, 23, 61, 25, 8, 71, 28, 76, 73, 52, 82, 69, 58, 42, 39, 78, 59, 55, 70, 65, 77, 75, 72, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 0.06", "11 0.06", "12 0.42", "13 0.57", "14 0.09", "15 -0.15", "16 -0.15", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.12", "21 -0.05", "22 0.1", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.11", "27 -0.15", "28 -0.15", "29 -0.11", "3 -0.57", "4 -0.55", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.9", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.4" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "3 6 8 10 hydrophobe", "3 7 9 11 hydrophobe", "5 1 21 24 26 29 rings", "6 14 15 16 17 18 19 rings", "6 20 22 23 25 27 28 rings" } } }, count { heavy-atom 29, 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 6 } } }