PC-Compound ::= { id { id cid 4181221 }, 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 }, element { cl, s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 14, 14, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 21, 13, 18, 14, 20, 15, 16, 10, 11, 13, 12, 16, 17, 12, 13, 15, 16, 31, 12, 15, 14, 27, 28, 29, 30, 32, 33, 34, 19, 35, 36, 21, 22, 23, 37, 38, 24, 25, 39, 40, 41, 42, 26, 43, 26, 44, 45 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -38717, 10, -4 }, { -16268, 10, -4 }, { 24933, 10, -4 }, { 40711, 10, -4 }, { 45689, 10, -4 }, { 10902, 10, -4 }, { 23839, 10, -4 }, { 2348, 10, -4 }, { 42806, 10, -4 }, { 21503, 10, -4 }, { 11656, 10, -4 }, { 15991, 10, -4 }, { -41, 10, -3 }, { 12931, 10, -4 }, { 35506, 10, -4 }, { 37896, 10, -4 }, { 17624, 10, -4 }, { -26526, 10, -4 }, { -41184, 10, -4 }, { 26516, 10, -4 }, { -47416, 10, -4 }, { -48387, 10, -4 }, { 39425, 10, -4 }, { -61034, 10, -4 }, { -62005, 10, -4 }, { -68328, 10, -4 }, { 20208, 10, -4 }, { 281, 10, -3 }, { 13173, 10, -4 }, { 4363, 10, -4 }, { 52901, 10, -4 }, { 10806, 10, -4 }, { 12029, 10, -4 }, { 25101, 10, -4 }, { -23272, 10, -4 }, { -24748, 10, -4 }, { 26841, 10, -4 }, { 18076, 10, -4 }, { -43597, 10, -4 }, { 40963, 10, -4 }, { 39314, 10, -4 }, { 47963, 10, -4 }, { -66112, 10, -4 }, { -67685, 10, -4 }, { -78931, 10, -4 } }, y { { -8146, 10, -4 }, { -5036, 10, -4 }, { -28151, 10, -4 }, { -8478, 10, -4 }, { 32188, 10, -4 }, { -4938, 10, -4 }, { 24231, 10, -4 }, { 12956, 10, -4 }, { 11943, 10, -4 }, { 2954, 10, -4 }, { -17652, 10, -4 }, { 13848, 10, -4 }, { 1505, 10, -4 }, { -29394, 10, -4 }, { 115, 10, -3 }, { 23508, 10, -4 }, { 35633, 10, -4 }, { 783, 10, -3 }, { 4527, 10, -4 }, { -38937, 10, -4 }, { -2641, 10, -4 }, { 8864, 10, -4 }, { -37051, 10, -4 }, { -5511, 10, -4 }, { 5992, 10, -4 }, { -1195, 10, -4 }, { -17292, 10, -4 }, { -18804, 10, -4 }, { -38732, 10, -4 }, { -29708, 10, -4 }, { 11415, 10, -4 }, { 40518, 10, -4 }, { 32096, 10, -4 }, { 42891, 10, -4 }, { 9668, 10, -4 }, { 17278, 10, -4 }, { -48414, 10, -4 }, { -39155, 10, -4 }, { 14459, 10, -4 }, { -45195, 10, -4 }, { -2755, 10, -3 }, { -36686, 10, -4 }, { -11102, 10, -4 }, { 9348, 10, -4 }, { -3431, 10, -4 } }, z { { -23727, 10, -4 }, { 7316, 10, -4 }, { -896, 10, -4 }, { 1359, 10, -3 }, { -7757, 10, -4 }, { 9376, 10, -4 }, { -5207, 10, -4 }, { -854, 10, -4 }, { 2842, 10, -4 }, { 5986, 10, -4 }, { 16232, 10, -4 }, { -264, 10, -4 }, { 5051, 10, -4 }, { 6621, 10, -4 }, { 8039, 10, -4 }, { -3725, 10, -4 }, { -11789, 10, -4 }, { -355, 10, -4 }, { 273, 10, -4 }, { -10012, 10, -4 }, { -9875, 10, -4 }, { 11348, 10, -4 }, { -17691, 10, -4 }, { -8941, 10, -4 }, { 12283, 10, -4 }, { 2138, 10, -4 }, { 2305, 10, -3 }, { 22571, 10, -4 }, { 12356, 10, -4 }, { -211, 10, -4 }, { 3911, 10, -4 }, { -4761, 10, -4 }, { -20503, 10, -4 }, { -15091, 10, -4 }, { -10649, 10, -4 }, { 4943, 10, -4 }, { -4522, 10, -4 }, { -16996, 10, -4 }, { 19337, 10, -4 }, { -24825, 10, -4 }, { -23136, 10, -4 }, { -10843, 10, -4 }, { -1676, 10, -3 }, { 2091, 10, -3 }, { 2867, 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 "003FCCE500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 486393, 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 { 40714, 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 { "10411042 1 17900814960309775178", "11049842 53 16268580057676746421", "11059845 2 16338934443626072067", "11315621 136 18412823612166229591", "11421498 54 18273496758326336433", "11796584 16 16415480454143894783", "12107183 9 17697046838531540745", "12236239 1 18343017818342322193", "12403259 415 17022609884819034885", "12730499 353 18113340842520571937", "12788726 201 17775295945854673913", "13009979 54 17701544995854897051", "13533116 47 18130790031966104347", "13836976 161 18335416898168651624", "14863182 85 18130497574837463650", "15250474 111 18130492137635889639", "16989378 47 17917161480898931254", "17818456 19 17558273112028917401", "17844677 252 18188487970191818273", "1813 80 18196088837522991427", "20645477 70 18333165063836959681", "21033648 144 17970617709169842741", "21033648 29 16661187253094978509", "21197605 99 18117004488511556571", "21344244 246 18342749473207626198", "23557571 272 15502646062890476887", "23929065 36 16685123895988814800", "239999 70 18333730191281206738", "335352 9 18187646951376701244", "4017518 198 18129671919826805086", "4280585 95 18124027932556311038", "46194498 28 18335135367420864919", "8272917 22 18409732863161946160" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50326, 10, -2 }, { 1383, 10, -2 }, { 407, 10, -2 }, { 158, 10, -2 }, { 2204, 10, -2 }, { 169, 10, -2 }, { -46, 10, -2 }, { -74, 10, -2 }, { -1, 10, 0 }, { -924, 10, -2 }, { -215, 10, -2 }, { 49, 10, -2 }, { 68, 10, -2 }, { -74, 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 { 1048297, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2898, 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, 115, 105, 18, 133, 94, 71, 95, 127, 46, 108, 24, 89, 78, 66, 11, 132, 39, 75, 129, 120, 35, 65, 107, 3, 26, 104, 101, 38, 128, 137, 36, 49, 17, 111, 106, 29, 15, 102, 116, 80, 67, 55, 31, 97, 90, 28, 81, 109, 126, 41, 121, 113, 138, 37, 13, 74, 76, 48, 119, 124, 57, 9, 34, 58, 14, 23, 114, 47, 125, 98, 82, 79, 73, 70, 63, 50, 96, 68, 64, 40, 112, 19, 60, 122, 86, 117, 123, 99, 30, 87, 62, 93, 2, 118, 32, 16, 103, 5, 52, 61, 84, 33, 43, 4, 8, 51, 92, 6, 88, 136, 85, 44, 20, 53, 100, 27, 54, 45, 10, 21, 12, 25, 72, 7, 130, 135, 77, 83, 69, 22, 134, 59, 131, 42, 56, 110, 139, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.18", "10 -0.24", "11 0.26", "12 0.29", "13 0.24", "14 0.28", "15 0.71", "16 0.69", "17 0.3", "18 0.37", "19 -0.14", "2 -0.29", "20 0.28", "21 0.18", "22 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.56", "31 0.37", "39 0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 0.05", "7 -0.42", "8 -0.57", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 9 donor", "3 6 8 13 cation", "5 6 8 10 12 13 rings", "6 19 21 22 24 25 26 rings", "6 7 9 10 12 15 16 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 3 } }