PC-Compounds ::= { { id { id cid 57308684 }, 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 }, element { o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 10, 13, 13, 37, 19, 25, 18, 20, 27, 25, 26, 27, 11, 12, 18, 14, 17, 12, 13, 30, 14, 31, 15, 32, 33, 16, 19, 34, 17, 20, 21, 22, 35, 36, 23, 24, 38, 39, 40, 41, 24, 42, 26, 28, 43, 29, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 12, bottom 13, below 30, parity any, type tetrahedral }, tetrahedral { center 12, above 9, top 11, bottom 14, below 31, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 2, bottom 11, below 15, parity any, type tetrahedral }, tetrahedral { center 15, above 13, top 16, bottom 19, below 34, 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, 49 }, conformers { { x { { -13579, 10, -4 }, { -22972, 10, -4 }, { 6347, 10, -4 }, { -46165, 10, -4 }, { 23962, 10, -4 }, { 15089, 10, -4 }, { 44946, 10, -4 }, { 12536, 10, -4 }, { -35125, 10, -4 }, { -7449, 10, -4 }, { -22676, 10, -4 }, { -23874, 10, -4 }, { -15277, 10, -4 }, { -17365, 10, -4 }, { -1092, 10, -4 }, { 8381, 10, -4 }, { 4866, 10, -4 }, { -46146, 10, -4 }, { 4909, 10, -4 }, { 20387, 10, -4 }, { 13438, 10, -4 }, { -58724, 10, -4 }, { 28857, 10, -4 }, { 25393, 10, -4 }, { 11607, 10, -4 }, { 34246, 10, -4 }, { 19245, 10, -4 }, { 12547, 10, -4 }, { 23688, 10, -4 }, { -22541, 10, -4 }, { -24418, 10, -4 }, { -24889, 10, -4 }, { -12885, 10, -4 }, { -2097, 10, -4 }, { -1512, 10, -4 }, { 14724, 10, -4 }, { -2094, 10, -3 }, { 10772, 10, -4 }, { -6242, 10, -3 }, { -56974, 10, -4 }, { -66242, 10, -4 }, { 38127, 10, -4 }, { 30972, 10, -4 }, { 2579, 10, -4 }, { 16741, 10, -4 }, { 1913, 10, -3 }, { 34603, 10, -4 }, { 19829, 10, -4 }, { 19728, 10, -4 } }, y { { -11493, 10, -4 }, { -18464, 10, -4 }, { -27362, 10, -4 }, { 22962, 10, -4 }, { 2336, 10, -4 }, { -46959, 10, -4 }, { 29906, 10, -4 }, { 21421, 10, -4 }, { 6576, 10, -4 }, { -331, 10, -4 }, { 4936, 10, -4 }, { 14157, 10, -4 }, { -8236, 10, -4 }, { 10101, 10, -4 }, { -8002, 10, -4 }, { 705, 10, -4 }, { 4261, 10, -4 }, { 12562, 10, -4 }, { -22111, 10, -4 }, { 5386, 10, -4 }, { 12482, 10, -4 }, { 4643, 10, -4 }, { 13507, 10, -4 }, { 17044, 10, -4 }, { -40003, 10, -4 }, { 25543, 10, -4 }, { 11445, 10, -4 }, { -44244, 10, -4 }, { 7229, 10, -4 }, { 8901, 10, -4 }, { 24835, 10, -4 }, { 6136, 10, -4 }, { 18804, 10, -4 }, { -3906, 10, -4 }, { -28653, 10, -4 }, { -21777, 10, -4 }, { -1834, 10, -3 }, { 15239, 10, -4 }, { 931, 10, -4 }, { -388, 10, -3 }, { 11137, 10, -4 }, { 17048, 10, -4 }, { 2803, 10, -3 }, { -44361, 10, -4 }, { -54331, 10, -4 }, { -37427, 10, -4 }, { 7236, 10, -4 }, { 14294, 10, -4 }, { -2702, 10, -4 } }, z { { -11701, 10, -4 }, { 8686, 10, -4 }, { -3059, 10, -4 }, { 9414, 10, -4 }, { 18925, 10, -4 }, { 55, 10, -2 }, { -17901, 10, -4 }, { 26214, 10, -4 }, { -3014, 10, -4 }, { -1777, 10, -3 }, { 3946, 10, -4 }, { -7682, 10, -4 }, { 2289, 10, -4 }, { -20603, 10, -4 }, { 8761, 10, -4 }, { 628, 10, -4 }, { -1256, 10, -3 }, { 2876, 10, -4 }, { 9962, 10, -4 }, { 6126, 10, -4 }, { -19988, 10, -4 }, { 551, 10, -4 }, { -1403, 10, -4 }, { -14429, 10, -4 }, { -3945, 10, -4 }, { -22236, 10, -4 }, { 28505, 10, -4 }, { -18288, 10, -4 }, { 42197, 10, -4 }, { 14009, 10, -4 }, { -612, 10, -3 }, { -27529, 10, -4 }, { -25528, 10, -4 }, { 18891, 10, -4 }, { 15964, 10, -4 }, { 14834, 10, -4 }, { 18192, 10, -4 }, { -3017, 10, -3 }, { 10148, 10, -4 }, { -6079, 10, -4 }, { -4015, 10, -4 }, { 305, 10, -3 }, { -32474, 10, -4 }, { -22765, 10, -4 }, { -18829, 10, -4 }, { -2373, 10, -3 }, { 42698, 10, -4 }, { 496, 10, -2 }, { 44458, 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 "036A760C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1018125, 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 { 46321, 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 { "11582403 64 16197011951986313186", "12160290 23 17831836307602839727", "12788726 201 17760645171608817574", "13134695 92 17412726333827368065", "13583140 156 17917702492691789723", "14955137 171 17241873308261433992", "17980427 26 17414394443612287344", "1813 80 17621044161970711575", "18785283 64 18261117313959370366", "20600515 1 16159308328417834484", "23352939 185 17761230825038816982", "23419403 2 17548668821766684556", "23559900 14 18045781192118087821", "2748010 2 17393576131121474695", "3552219 110 17552367575131797298", "469060 322 12037688223118953128", "59554788 248 17896297216800496317", "6442390 28 18268716189337853923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53989, 10, -2 }, { 705, 10, -2 }, { 441, 10, -2 }, { 302, 10, -2 }, { 1009, 10, -2 }, { 732, 10, -2 }, { 276, 10, -2 }, { -652, 10, -2 }, { -5, 10, -2 }, { -404, 10, -2 }, { -182, 10, -2 }, { -369, 10, -2 }, { -175, 10, -2 }, { -77, 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 { 1169984, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2911, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 87, 48, 15, 43, 31, 39, 60, 65, 70, 85, 46, 6, 74, 19, 26, 82, 45, 9, 72, 25, 17, 75, 68, 69, 54, 24, 63, 47, 18, 88, 36, 20, 67, 81, 61, 42, 37, 83, 40, 59, 11, 23, 34, 27, 35, 84, 78, 79, 3, 64, 76, 4, 44, 7, 28, 71, 50, 32, 21, 38, 13, 62, 8, 66, 29, 52, 22, 57, 73, 80, 5, 55, 49, 56, 51, 14, 86, 41, 33, 30, 77, 58, 2, 53, 12, 10, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.26", "10 -0.49", "11 -0.05", "12 -0.05", "13 0.65", "14 0.46", "15 0.14", "16 -0.14", "17 0.1", "18 0.57", "19 0.28", "2 -0.68", "20 0.08", "21 -0.15", "22 0.06", "23 -0.15", "24 0.09", "25 0.66", "26 0.42", "27 0.66", "28 0.06", "29 0.06", "3 -0.43", "30 0.1", "31 0.1", "37 0.4", "38 0.15", "4 -0.57", "42 0.15", "43 0.06", "5 -0.23", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.36" } }, { 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 { 78, 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 { "9", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 1 10 13 15 16 17 rings", "6 16 17 20 21 23 24 rings", "7 1 9 10 11 12 13 14 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }