PC-Compounds ::= { { id { id cid 14871 }, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 19, 19 }, aid2 { 16, 17, 16, 18, 48, 19, 49, 6, 7, 20, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 12, 28, 29, 11, 30, 31, 13, 34, 35, 14, 32, 33, 15, 36, 37, 16, 38, 39, 40, 41, 42, 18, 43, 44, 19, 45, 46, 47 }, order { single, single, double, 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 } }, stereo { tetrahedral { center 18, above 3, top 17, bottom 19, below 45, 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 { { -43995, 10, -4 }, { -32941, 10, -4 }, { -66793, 10, -4 }, { -91748, 10, -4 }, { 30117, 10, -4 }, { 42944, 10, -4 }, { 17702, 10, -4 }, { 55717, 10, -4 }, { 4853, 10, -4 }, { 6889, 10, -3 }, { 81217, 10, -4 }, { -7556, 10, -4 }, { 94409, 10, -4 }, { -20565, 10, -4 }, { 106724, 10, -4 }, { -32931, 10, -4 }, { -56556, 10, -4 }, { -6796, 10, -3 }, { -81528, 10, -4 }, { 30076, 10, -4 }, { 29882, 10, -4 }, { 43204, 10, -4 }, { 42844, 10, -4 }, { 17872, 10, -4 }, { 17858, 10, -4 }, { 56033, 10, -4 }, { 55083, 10, -4 }, { 4565, 10, -4 }, { 4765, 10, -4 }, { 68532, 10, -4 }, { 69832, 10, -4 }, { -7132, 10, -4 }, { -7531, 10, -4 }, { 81257, 10, -4 }, { 80521, 10, -4 }, { 95046, 10, -4 }, { 94501, 10, -4 }, { -20705, 10, -4 }, { -21128, 10, -4 }, { 106628, 10, -4 }, { 107168, 10, -4 }, { 11582, 10, -3 }, { -56838, 10, -4 }, { -57407, 10, -4 }, { -67251, 10, -4 }, { -82575, 10, -4 }, { -83022, 10, -4 }, { -67311, 10, -4 }, { -100259, 10, -4 } }, y { { 1262, 10, -4 }, { -18421, 10, -4 }, { 15154, 10, -4 }, { 7661, 10, -4 }, { 3568, 10, -4 }, { -4504, 10, -4 }, { -4989, 10, -4 }, { 38, 10, -2 }, { 2968, 10, -4 }, { -3514, 10, -4 }, { 5486, 10, -4 }, { -5717, 10, -4 }, { -2039, 10, -4 }, { 1882, 10, -4 }, { 677, 10, -3 }, { -6567, 10, -4 }, { -5303, 10, -4 }, { 4566, 10, -4 }, { -2063, 10, -4 }, { 12217, 10, -4 }, { 7455, 10, -4 }, { -12868, 10, -4 }, { -8891, 10, -4 }, { -8682, 10, -4 }, { -13763, 10, -4 }, { 7837, 10, -4 }, { 12459, 10, -4 }, { 11635, 10, -4 }, { 6815, 10, -4 }, { -7822, 10, -4 }, { -11908, 10, -4 }, { -1451, 10, -3 }, { -9509, 10, -4 }, { 1025, 10, -3 }, { 13553, 10, -4 }, { -10185, 10, -4 }, { -6681, 10, -4 }, { 5507, 10, -4 }, { 10485, 10, -4 }, { 14829, 10, -4 }, { 11268, 10, -4 }, { 869, 10, -4 }, { -9147, 10, -4 }, { -13663, 10, -4 }, { 9233, 10, -4 }, { -5982, 10, -4 }, { -10186, 10, -4 }, { 11259, 10, -4 }, { 3142, 10, -4 } }, z { { -1862, 10, -4 }, { 2873, 10, -4 }, { 744, 10, -3 }, { -2042, 10, -4 }, { -2205, 10, -4 }, { -123, 10, -4 }, { 412, 10, -4 }, { -171, 10, -3 }, { -1981, 10, -4 }, { 111, 10, -3 }, { -58, 10, -4 }, { 312, 10, -4 }, { 1881, 10, -4 }, { -2273, 10, -4 }, { 455, 10, -4 }, { -148, 10, -4 }, { 131, 10, -4 }, { -2095, 10, -4 }, { -117, 10, -4 }, { 4539, 10, -4 }, { -12456, 10, -4 }, { -7215, 10, -4 }, { 9932, 10, -4 }, { 10737, 10, -4 }, { -6168, 10, -4 }, { -1191, 10, -3 }, { 5006, 10, -4 }, { 4732, 10, -4 }, { -12251, 10, -4 }, { 1119, 10, -3 }, { -5887, 10, -4 }, { -624, 10, -3 }, { 1061, 10, -3 }, { -994, 10, -3 }, { 7342, 10, -4 }, { -5433, 10, -4 }, { 11815, 10, -4 }, { -12614, 10, -4 }, { 4496, 10, -4 }, { 7859, 10, -4 }, { -9514, 10, -4 }, { 1946, 10, -4 }, { 10401, 10, -4 }, { -691, 10, -3 }, { -11976, 10, -4 }, { 10055, 10, -4 }, { -7296, 10, -4 }, { 16336, 10, -4 }, { -735, 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 "00003A1700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 94747, 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 { 30456, 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 { "11315181 36 17632863044301130275", "11638347 137 14345787237763301176", "14123256 10 11743840261318735837", "14251764 18 18407758123008992003", "14251764 46 18410573989446424935", "14344974 52 17489017257885125539", "14428016 248 18113344124398228300", "15510794 2 18131919260831797862", "155225 1 18413389813720636369", "20621476 8 18187081749852426230", "21095086 128 9727638302508763420", "21150785 3 11095884869689879708", "21267235 1 8790885185431005583", "232437 2 18410011044257774634", "23521765 1 18341894095661839846", "23581129 1 18409448089539575820", "246663 6 12251902590471753806", "28498 318 17917996062544273870", "33684 2 18410573985156725902", "59567204 34 18060141986461574297", "67123 10 18343582953800815038", "8209 1 11600006552962898838" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36753, 10, -2 }, { 3698, 10, -2 }, { 102, 10, -2 }, { 64, 10, -2 }, { 3063, 10, -2 }, { 9, 10, -2 }, { -1, 10, -2 }, { -835, 10, -2 }, { -152, 10, -2 }, { -106, 10, -2 }, { -1, 10, -1 }, { -6, 10, -2 }, { -3, 10, -2 }, { -22, 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 { 675632, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2323, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 23, 88, 30, 53, 84, 4, 74, 29, 92, 103, 3, 90, 38, 7, 41, 33, 102, 89, 64, 86, 27, 78, 28, 65, 18, 40, 55, 91, 70, 81, 5, 82, 85, 10, 17, 99, 59, 62, 13, 52, 22, 6, 25, 8, 79, 87, 47, 100, 21, 44, 72, 60, 14, 75, 97, 80, 15, 105, 45, 20, 11, 98, 76, 42, 68, 32, 63, 77, 54, 67, 34, 94, 58, 69, 9, 2, 48, 26, 49, 56, 73, 96, 24, 51, 31, 16, 12, 66, 95, 93, 50, 43, 36, 104, 46, 101, 106, 83, 37, 71, 19, 35, 61, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.43", "14 0.06", "16 0.66", "17 0.28", "18 0.28", "19 0.28", "2 -0.57", "3 -0.68", "4 -0.68", "48 0.4", "49 0.4" } }, { 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 { 14, 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 { "6", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor" } } }, count { heavy-atom 19, 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 1 } } }