PC-Compound ::= { id { id cid 5143403 }, 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 { o, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17 }, aid2 { 16, 17, 4, 11, 31, 13, 14, 15, 5, 6, 18, 7, 19, 20, 8, 21, 22, 9, 23, 24, 10, 25, 26, 10, 27, 28, 29, 30, 12, 32, 33, 13, 34, 35, 36, 37, 16, 38, 39, 17, 40, 41, 42, 43, 44, 45 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 40206, 10, -4 }, { -1477, 10, -3 }, { 18886, 10, -4 }, { -25118, 10, -4 }, { -2003, 10, -3 }, { -37847, 10, -4 }, { -11797, 10, -4 }, { -36698, 10, -4 }, { -1665, 10, -3 }, { -31703, 10, -4 }, { -3793, 10, -4 }, { 7354, 10, -4 }, { 13331, 10, -4 }, { 29752, 10, -4 }, { 23774, 10, -4 }, { 35475, 10, -4 }, { 29626, 10, -4 }, { -28342, 10, -4 }, { -28711, 10, -4 }, { -14194, 10, -4 }, { -41735, 10, -4 }, { -45589, 10, -4 }, { -1421, 10, -4 }, { -11262, 10, -4 }, { -46691, 10, -4 }, { -30375, 10, -4 }, { -11608, 10, -4 }, { -13164, 10, -4 }, { -37163, 10, -4 }, { -33974, 10, -4 }, { -18708, 10, -4 }, { 657, 10, -4 }, { -7462, 10, -4 }, { 14933, 10, -4 }, { 3133, 10, -4 }, { 5554, 10, -4 }, { 21012, 10, -4 }, { 26331, 10, -4 }, { 37724, 10, -4 }, { 31482, 10, -4 }, { 15565, 10, -4 }, { 28038, 10, -4 }, { 43969, 10, -4 }, { 33805, 10, -4 }, { 21985, 10, -4 } }, y { { 13177, 10, -4 }, { -14393, 10, -4 }, { -3683, 10, -4 }, { -9372, 10, -4 }, { 1438, 10, -4 }, { -5217, 10, -4 }, { 12928, 10, -4 }, { 635, 10, -3 }, { 19562, 10, -4 }, { 19465, 10, -4 }, { -20147, 10, -4 }, { -25327, 10, -4 }, { -14421, 10, -4 }, { -8718, 10, -4 }, { 7326, 10, -4 }, { 2682, 10, -4 }, { 18349, 10, -4 }, { -17787, 10, -4 }, { 5768, 10, -4 }, { -3175, 10, -4 }, { -13927, 10, -4 }, { -2707, 10, -4 }, { 9761, 10, -4 }, { 20677, 10, -4 }, { 8125, 10, -4 }, { 3426, 10, -4 }, { 14899, 10, -4 }, { 2997, 10, -3 }, { 21973, 10, -4 }, { 27417, 10, -4 }, { -21408, 10, -4 }, { -13125, 10, -4 }, { -28646, 10, -4 }, { -30608, 10, -4 }, { -33035, 10, -4 }, { -10448, 10, -4 }, { -18857, 10, -4 }, { -16286, 10, -4 }, { -13098, 10, -4 }, { 3694, 10, -4 }, { 11508, 10, -4 }, { 6689, 10, -4 }, { -915, 10, -4 }, { 26287, 10, -4 }, { 22883, 10, -4 } }, z { { -3902, 10, -4 }, { 2301, 10, -4 }, { 4543, 10, -4 }, { -6705, 10, -4 }, { -16322, 10, -4 }, { 791, 10, -4 }, { -10518, 10, -4 }, { 10672, 10, -4 }, { 2339, 10, -4 }, { 4656, 10, -4 }, { -5268, 10, -4 }, { 3847, 10, -4 }, { 12755, 10, -4 }, { -3974, 10, -4 }, { 12959, 10, -4 }, { -12351, 10, -4 }, { 4177, 10, -4 }, { -1302, 10, -3 }, { -21485, 10, -4 }, { -24398, 10, -4 }, { 624, 10, -3 }, { -6584, 10, -4 }, { -9077, 10, -4 }, { -18289, 10, -4 }, { 14851, 10, -4 }, { 19142, 10, -4 }, { 10899, 10, -4 }, { 2239, 10, -4 }, { -4508, 10, -4 }, { 11874, 10, -4 }, { 8563, 10, -4 }, { -1236, 10, -3 }, { -11168, 10, -4 }, { -2028, 10, -4 }, { 10447, 10, -4 }, { 19392, 10, -4 }, { 19223, 10, -4 }, { -11079, 10, -4 }, { 2172, 10, -4 }, { 1988, 10, -3 }, { 18896, 10, -4 }, { -19349, 10, -4 }, { -18248, 10, -4 }, { 1045, 10, -3 }, { -2256, 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 "004E7B6B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 18649, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10498660 4 18410003360397570061", "11715629 250 17988350550849776154", "12173636 292 18343579655329176877", "12633257 1 17973727965687425585", "128993 33 18342732983862344456", "13764800 53 18041846232484937506", "13897977 13 18409452449575089441", "14251745 187 18127968822536750488", "14251751 93 18200882759748938580", "14251757 17 17200258957491740108", "14289901 80 15864068767075290827", "14386348 128 18410289177348839976", "15309172 13 18333448750779921279", "15664445 248 15620820631924820741", "15775835 57 18410578361812816120", "17834072 14 8286193912195285203", "18186145 218 18413669106468507564", "18981168 100 18266158561792512013", "20671657 1 18268425737568544170", "21141583 151 18130792295361570168", "21524375 3 18334008398083431370", "21864079 5 18341609291679442497", "23557571 272 18051699033870748502", "2637199 183 18340218409660222750", "3797600 57 15647925715036379534", "44154327 71 18336551503974521533", "5161694 15 13686291344905701697", "6442390 28 18336842973176989779", "7097593 13 17610044686280138243", "81228 2 17901660797930504674", "9882013 296 17676493843318516667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33402, 10, -2 }, { 716, 10, -2 }, { 251, 10, -2 }, { 131, 10, -2 }, { 102, 10, -2 }, { 36, 10, -2 }, { 13, 10, -2 }, { -282, 10, -2 }, { 0, 10, 0 }, { 1, 10, -1 }, { -32, 10, -2 }, { 7, 10, -2 }, { -7, 10, -2 }, { -39, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 651694, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1989, 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, 66, 71, 20, 19, 67, 2, 64, 38, 69, 16, 23, 62, 6, 21, 22, 56, 41, 36, 47, 48, 51, 5, 54, 74, 37, 59, 46, 50, 15, 63, 34, 79, 76, 31, 61, 78, 10, 29, 26, 77, 58, 17, 55, 7, 49, 32, 44, 68, 53, 65, 24, 72, 52, 25, 3, 45, 14, 40, 73, 33, 42, 18, 8, 57, 75, 60, 9, 11, 70, 28, 27, 4, 43, 30, 39, 35, 12, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 -0.56", "11 0.27", "13 0.27", "14 0.27", "15 0.27", "16 0.28", "17 0.28", "2 -0.9", "3 -0.81", "31 0.36", "4 0.27" } }, { 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 { 76, 10, -1 } }, { 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 { "6", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 cation", "6 1 3 14 15 16 17 rings", "7 4 5 6 7 8 9 10 rings" } } }, count { heavy-atom 17, 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 1 } }