PC-Compounds ::= { { id { id cid 60245653 }, 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 }, element { s, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 24 }, aid2 { 23, 24, 11, 13, 16, 22, 20, 7, 20, 40, 21, 24, 10, 17, 25, 9, 11, 26, 27, 12, 28, 29, 14, 15, 30, 31, 19, 32, 33, 16, 18, 16, 34, 18, 35, 36, 37, 38, 39, 41, 42, 43, 21, 23, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 10, bottom 17, below 25, parity any, type tetrahedral } }, 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 }, conformers { { x { { -72543, 10, -4 }, { 33018, 10, -4 }, { 24798, 10, -4 }, { -42916, 10, -4 }, { -27839, 10, -4 }, { -47836, 10, -4 }, { -16622, 10, -4 }, { 54566, 10, -4 }, { 5967, 10, -3 }, { -3523, 10, -4 }, { 39528, 10, -4 }, { 74702, 10, -4 }, { 20991, 10, -4 }, { 4644, 10, -4 }, { 567, 10, -4 }, { 16901, 10, -4 }, { -17616, 10, -4 }, { 12823, 10, -4 }, { 79762, 10, -4 }, { -40146, 10, -4 }, { -50651, 10, -4 }, { 19877, 10, -4 }, { -63516, 10, -4 }, { -5864, 10, -3 }, { -17824, 10, -4 }, { 59688, 10, -4 }, { 56915, 10, -4 }, { 57482, 10, -4 }, { 54467, 10, -4 }, { 37459, 10, -4 }, { 36226, 10, -4 }, { 80092, 10, -4 }, { 76957, 10, -4 }, { 984, 10, -4 }, { -57, 10, -2 }, { -17518, 10, -4 }, { -9271, 10, -4 }, { -26936, 10, -4 }, { 15474, 10, -4 }, { -26689, 10, -4 }, { 74808, 10, -4 }, { 77934, 10, -4 }, { 90535, 10, -4 }, { 10663, 10, -4 }, { 1878, 10, -3 }, { 27416, 10, -4 }, { -67985, 10, -4 }, { -58824, 10, -4 } }, y { { -10922, 10, -4 }, { -10513, 10, -4 }, { 14961, 10, -4 }, { 19828, 10, -4 }, { 224, 10, -3 }, { -14679, 10, -4 }, { 9929, 10, -4 }, { -18625, 10, -4 }, { -4523, 10, -4 }, { 456, 10, -3 }, { -19697, 10, -4 }, { -3425, 10, -4 }, { -5476, 10, -4 }, { 12306, 10, -4 }, { -8205, 10, -4 }, { 7288, 10, -4 }, { 10987, 10, -4 }, { -13223, 10, -4 }, { 10688, 10, -4 }, { 7987, 10, -4 }, { -1277, 10, -4 }, { 27888, 10, -4 }, { 2642, 10, -4 }, { -20736, 10, -4 }, { 20154, 10, -4 }, { -25882, 10, -4 }, { -21176, 10, -4 }, { -1868, 10, -4 }, { 276, 10, -3 }, { -17583, 10, -4 }, { -29873, 10, -4 }, { -10413, 10, -4 }, { -6228, 10, -4 }, { 22152, 10, -4 }, { -14431, 10, -4 }, { 1128, 10, -4 }, { 168, 10, -2 }, { 15921, 10, -4 }, { -23317, 10, -4 }, { -7759, 10, -4 }, { 17878, 10, -4 }, { 13709, 10, -4 }, { 11241, 10, -4 }, { 27254, 10, -4 }, { 34301, 10, -4 }, { 32578, 10, -4 }, { 12467, 10, -4 }, { -31335, 10, -4 } }, z { { -10198, 10, -4 }, { -6869, 10, -4 }, { -1452, 10, -3 }, { 4886, 10, -4 }, { 5688, 10, -4 }, { -359, 10, -3 }, { 10808, 10, -4 }, { -296, 10, -4 }, { 2584, 10, -4 }, { 6119, 10, -4 }, { 1798, 10, -4 }, { 51, 10, -4 }, { -2636, 10, -4 }, { -2119, 10, -4 }, { 9981, 10, -4 }, { -6496, 10, -4 }, { 26099, 10, -4 }, { 5602, 10, -4 }, { 2583, 10, -4 }, { 316, 10, -3 }, { -1793, 10, -4 }, { -18001, 10, -4 }, { -485, 10, -3 }, { -7993, 10, -4 }, { 6988, 10, -4 }, { 6125, 10, -4 }, { -10703, 10, -4 }, { 12999, 10, -4 }, { -3751, 10, -4 }, { 12371, 10, -4 }, { -578, 10, -4 }, { 6553, 10, -4 }, { -10305, 10, -4 }, { -4818, 10, -4 }, { 1631, 10, -3 }, { 30881, 10, -4 }, { 30173, 10, -4 }, { 29071, 10, -4 }, { 86, 10, -2 }, { 4267, 10, -4 }, { -402, 10, -3 }, { 12945, 10, -4 }, { 732, 10, -4 }, { -23891, 10, -4 }, { -9189, 10, -4 }, { -2441, 10, -3 }, { -4248, 10, -4 }, { -1013, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0397469500000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 538807, 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 { 40601, 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 { "10670039 82 14490462063745150079", "10930396 42 17386550480440391376", "11135609 99 18131347548775736606", "11315181 36 18059856156518971385", "12166972 35 18411982472585060920", "12236239 1 18271244924300306282", "12596602 18 18131070386098911802", "12616971 3 18338253587072045449", "14251732 16 18202844349123346218", "1454969 45 18410295813875159350", "14856354 85 12031779288575238561", "15183329 4 13912607104785503106", "15728490 51 18059570321865995470", "15849732 13 18342454850792287774", "18222031 100 18262242119113626690", "18335252 98 17275387603945091958", "18681886 176 18412255160079451723", "20612939 158 18040159534519080125", "21054139 6 18410290307178985619", "21150785 3 18335417976305845218", "21223535 225 17095796617385535877", "21781051 124 14045741535218348652", "22224240 67 18410289221374621162", "23559900 14 18411129269205506009", "24771293 8 18408046200263527476", "2838139 119 12612756826330242863", "3004659 81 18409441488971667331", "3009799 131 17603303743793205106", "34797466 226 16988847190171128980", "4149490 64 18116438222885093347", "4325135 7 18273493485719089390", "439807 62 18338799039756535831", "5283156 175 18413109464030235727", "54039377 194 18340771524650862863", "6004065 56 18260831527141235160", "6086070 43 16371010753545352593", "67856867 119 18412266172217751960" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47019, 10, -2 }, { 2017, 10, -2 }, { 222, 10, -2 }, { 14, 10, -1 }, { 621, 10, -2 }, { 3, 10, -1 }, { 43, 10, -2 }, { -649, 10, -2 }, { -41, 10, -1 }, { 45, 10, -2 }, { -62, 10, -2 }, { -65, 10, -2 }, { 79, 10, -2 }, { -19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 956331, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2762, 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 { 4, 30, 38, 27, 18, 50, 128, 116, 117, 96, 145, 78, 28, 141, 26, 88, 82, 125, 129, 92, 24, 89, 155, 151, 72, 91, 154, 119, 110, 77, 121, 101, 144, 159, 106, 74, 138, 113, 157, 94, 9, 48, 130, 140, 99, 118, 115, 98, 76, 79, 152, 47, 42, 149, 103, 68, 133, 16, 135, 131, 136, 87, 29, 95, 73, 112, 34, 139, 90, 46, 61, 147, 43, 126, 80, 70, 120, 111, 148, 122, 114, 22, 5, 17, 64, 142, 83, 160, 102, 146, 15, 132, 63, 93, 52, 35, 156, 100, 66, 137, 58, 8, 31, 71, 21, 123, 57, 54, 53, 41, 104, 150, 105, 25, 107, 19, 124, 11, 37, 32, 2, 85, 75, 65, 49, 158, 134, 56, 3, 33, 10, 20, 6, 36, 109, 97, 40, 108, 86, 127, 14, 84, 55, 12, 7, 51, 67, 81, 153, 62, 1, 69, 143, 23, 45, 44, 60, 39, 59, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "10 -0.14", "11 0.28", "13 0.08", "14 -0.15", "15 -0.15", "16 0.08", "18 -0.15", "2 -0.36", "20 0.72", "21 0.14", "22 0.28", "23 -0.11", "24 0.23", "3 -0.36", "34 0.15", "35 0.15", "39 0.15", "4 -0.57", "40 0.37", "47 0.15", "48 0.15", "5 -0.73", "6 -0.57", "7 0.44" } }, { 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 { 1, 10, 1 } }, { 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 { "8", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 1 6 21 23 24 rings", "6 10 13 14 15 16 18 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }