PC-Compounds ::= { { id { id cid 112972 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 9, 11, 10, 12, 7, 33, 8, 34, 11, 12, 8, 11, 17, 12, 18, 13, 14, 19, 15, 16, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, order { 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, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 11, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 7, bottom 12, below 18, parity clockwise, 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 }, conformers { { x { { 22655, 10, -4 }, { -22655, 10, -4 }, { -3435, 10, -4 }, { 3436, 10, -4 }, { 23158, 10, -4 }, { -23158, 10, -4 }, { 2058, 10, -4 }, { -2058, 10, -4 }, { 36154, 10, -4 }, { -36155, 10, -4 }, { 17099, 10, -4 }, { -17099, 10, -4 }, { 4099, 10, -3 }, { 36812, 10, -4 }, { -4099, 10, -3 }, { -36813, 10, -4 }, { -2005, 10, -4 }, { 2037, 10, -4 }, { 42494, 10, -4 }, { -42495, 10, -4 }, { 51375, 10, -4 }, { 40258, 10, -4 }, { 34734, 10, -4 }, { 46833, 10, -4 }, { 34474, 10, -4 }, { 29648, 10, -4 }, { -51375, 10, -4 }, { -40258, 10, -4 }, { -34734, 10, -4 }, { -46835, 10, -4 }, { -34471, 10, -4 }, { -29652, 10, -4 }, { -489, 10, -4 }, { 1927, 10, -4 } }, y { { -8286, 10, -4 }, { -8286, 10, -4 }, { 14509, 10, -4 }, { 14504, 10, -4 }, { 12359, 10, -4 }, { 12355, 10, -4 }, { 2948, 10, -4 }, { 2945, 10, -4 }, { -7164, 10, -4 }, { -7164, 10, -4 }, { 3221, 10, -4 }, { 322, 10, -3 }, { -20799, 10, -4 }, { 3217, 10, -4 }, { -20798, 10, -4 }, { 322, 10, -3 }, { -5732, 10, -4 }, { -5787, 10, -4 }, { -4037, 10, -4 }, { -4038, 10, -4 }, { -20397, 10, -4 }, { -28107, 10, -4 }, { -24553, 10, -4 }, { 3569, 10, -4 }, { 13302, 10, -4 }, { 886, 10, -4 }, { -20397, 10, -4 }, { -28108, 10, -4 }, { -24551, 10, -4 }, { 3575, 10, -4 }, { 13304, 10, -4 }, { 888, 10, -4 }, { 22289, 10, -4 }, { 13688, 10, -4 } }, z { { 4739, 10, -4 }, { -4737, 10, -4 }, { 13576, 10, -4 }, { -13579, 10, -4 }, { 14994, 10, -4 }, { -14996, 10, -4 }, { 7371, 10, -4 }, { -7371, 10, -4 }, { 131, 10, -4 }, { -13, 10, -3 }, { 9545, 10, -4 }, { -9545, 10, -4 }, { -4569, 10, -4 }, { -10967, 10, -4 }, { 4572, 10, -4 }, { 10966, 10, -4 }, { 12668, 10, -4 }, { -12575, 10, -4 }, { 8522, 10, -4 }, { -8522, 10, -4 }, { -799, 10, -3 }, { 3556, 10, -4 }, { -12741, 10, -4 }, { -15368, 10, -4 }, { -7439, 10, -4 }, { -18924, 10, -4 }, { 7992, 10, -4 }, { -3552, 10, -4 }, { 12746, 10, -4 }, { 15363, 10, -4 }, { 7436, 10, -4 }, { 18925, 10, -4 }, { 8535, 10, -4 }, { -23152, 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 "0001B94C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 192793, 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 { 4062, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10130415 120 16702016491582987586", "10646746 165 11312059863210953354", "11357001 24 17201924726065736952", "11543360 7 17894918421030282838", "12006461 19 18337673121973192851", "12251169 10 15769774662730402854", "124424 183 17703788094402515161", "12553582 1 17418371372843486686", "128620 24 15719395044256647507", "13296908 3 18202271524517794041", "13571099 52 10375874099298019965", "13675066 3 15769776853169258402", "13705890 14 18334293137614542870", "14004511 7 13110966422283663471", "14897335 6 12535634864528016405", "18915474 69 17967537908096063526", "19422 9 18410580586516295527", "20281407 28 18187075174711248003", "20281475 54 18410857659183423146", "20645477 70 17845068753985842670", "20871999 31 17676481727221251119", "21713013 43 18261394416685793134", "22094290 60 18040996219976004365", "23382010 3 14418136239797533297", "23402539 116 16515962563207335678", "23503958 8 18341339976193289227", "23557571 272 18041821970468006676", "23590187 39 18410575084663566114", "328317 168 13695878051339663446", "351380 180 9151178623377731222", "4175511 71 17275103959239718241", "449060 23 17749384888692789935", "528716 315 16588024584997797671", "53428517 58 12973890311933266675", "57096353 35 15719109154043104483", "6049 1 18338502097462881805", "83771 10 18410012139010114055" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29406, 10, -2 }, { 814, 10, -2 }, { 172, 10, -2 }, { 141, 10, -2 }, { 0, 10, 0 }, { 68, 10, -2 }, { 0, 10, 0 }, { 47, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -65, 10, -2 }, { 57, 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 { 568463, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1793, 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 { 1, 7, 71, 111, 20, 54, 149, 46, 128, 22, 134, 50, 4, 154, 62, 58, 117, 30, 2, 135, 34, 23, 99, 95, 138, 96, 103, 10, 47, 104, 147, 21, 143, 33, 122, 108, 16, 48, 11, 139, 144, 107, 18, 118, 89, 14, 73, 145, 28, 15, 84, 106, 140, 19, 35, 126, 83, 148, 86, 85, 81, 29, 17, 13, 120, 55, 75, 137, 129, 6, 64, 100, 131, 79, 8, 41, 32, 26, 151, 80, 61, 121, 51, 109, 142, 56, 77, 133, 60, 88, 124, 5, 90, 12, 36, 40, 52, 105, 119, 57, 59, 72, 87, 53, 115, 65, 49, 141, 38, 152, 136, 116, 92, 146, 31, 45, 82, 39, 43, 153, 25, 97, 69, 68, 76, 125, 150, 101, 94, 3, 42, 27, 63, 78, 37, 66, 127, 102, 98, 24, 110, 114, 132, 74, 91, 44, 113, 123, 130, 112, 67, 93, 70, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.43", "10 0.28", "11 0.66", "12 0.66", "2 -0.43", "3 -0.68", "33 0.4", "34 0.4", "4 -0.68", "5 -0.57", "6 -0.57", "7 0.34", "8 0.34", "9 0.28" } }, { 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 { 7, 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 { "8", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "3 10 15 16 hydrophobe", "3 9 13 14 hydrophobe" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }