PC-Compounds ::= { { id { id cid 56446153 }, 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 { s, o, o, o, o, o, o, n, n, n, 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, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 4, 5, 9, 19, 17, 18, 24, 10, 10, 13, 15, 17, 16, 40, 24, 12, 13, 16, 29, 14, 30, 31, 32, 33, 15, 34, 35, 36, 37, 38, 39, 18, 20, 21, 22, 23, 41, 25, 42, 26, 43, 24, 44, 27, 45, 27, 46, 28, 47, 48, 49 }, order { double, double, single, single, double, single, 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, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 16, below 29, 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 { { -2317, 10, -3 }, { 49448, 10, -4 }, { 31118, 10, -4 }, { -26239, 10, -4 }, { -21433, 10, -4 }, { 25644, 10, -4 }, { 20692, 10, -4 }, { 26241, 10, -4 }, { -9613, 10, -4 }, { 25751, 10, -4 }, { 4802, 10, -4 }, { 4976, 10, -4 }, { 12647, 10, -4 }, { 19279, 10, -4 }, { 26831, 10, -4 }, { -9524, 10, -4 }, { 38079, 10, -4 }, { 37104, 10, -4 }, { -35952, 10, -4 }, { 41263, 10, -4 }, { -38635, 10, -4 }, { -43334, 10, -4 }, { 37596, 10, -4 }, { 31458, 10, -4 }, { -48701, 10, -4 }, { -53399, 10, -4 }, { -56084, 10, -4 }, { -66847, 10, -4 }, { 9843, 10, -4 }, { 154, 10, -4 }, { -779, 10, -4 }, { 12739, 10, -4 }, { 7869, 10, -4 }, { 19117, 10, -4 }, { 24539, 10, -4 }, { 37207, 10, -4 }, { 22346, 10, -4 }, { -13878, 10, -4 }, { -15651, 10, -4 }, { -3934, 10, -4 }, { 46304, 10, -4 }, { -32961, 10, -4 }, { -41395, 10, -4 }, { 39257, 10, -4 }, { -50699, 10, -4 }, { -59089, 10, -4 }, { -76386, 10, -4 }, { -67975, 10, -4 }, { -64541, 10, -4 } }, y { { 9342, 10, -4 }, { -18138, 10, -4 }, { 8636, 10, -4 }, { 3105, 10, -4 }, { 23716, 10, -4 }, { 43172, 10, -4 }, { 27377, 10, -4 }, { -20667, 10, -4 }, { 1686, 10, -4 }, { 30966, 10, -4 }, { -18074, 10, -4 }, { -33136, 10, -4 }, { -15164, 10, -4 }, { -38551, 10, -4 }, { -35058, 10, -4 }, { -12928, 10, -4 }, { -13458, 10, -4 }, { 997, 10, -4 }, { 5003, 10, -4 }, { 8788, 10, -4 }, { 1325, 10, -3 }, { -6679, 10, -4 }, { 22069, 10, -4 }, { 21447, 10, -4 }, { 9815, 10, -4 }, { -10113, 10, -4 }, { -1866, 10, -4 }, { -5538, 10, -4 }, { -12961, 10, -4 }, { -35078, 10, -4 }, { -38563, 10, -4 }, { -4496, 10, -4 }, { -20055, 10, -4 }, { -49416, 10, -4 }, { -34254, 10, -4 }, { -38455, 10, -4 }, { -4012, 10, -3 }, { -15407, 10, -4 }, { -1759, 10, -3 }, { 7102, 10, -4 }, { 5357, 10, -4 }, { 22353, 10, -4 }, { -1326, 10, -3 }, { 30948, 10, -4 }, { 1632, 10, -3 }, { -19235, 10, -4 }, { -1224, 10, -4 }, { -1641, 10, -3 }, { -1893, 10, -4 } }, z { { -15225, 10, -4 }, { 5665, 10, -4 }, { -1033, 10, -4 }, { -27957, 10, -4 }, { -14375, 10, -4 }, { -1602, 10, -4 }, { -1602, 10, -3 }, { 4369, 10, -4 }, { -8333, 10, -4 }, { -4978, 10, -4 }, { -757, 10, -3 }, { -10646, 10, -4 }, { 5292, 10, -4 }, { -10965, 10, -4 }, { 183, 10, -3 }, { -6466, 10, -4 }, { 6083, 10, -4 }, { 8478, 10, -4 }, { -3813, 10, -4 }, { 19024, 10, -4 }, { 7113, 10, -4 }, { -5714, 10, -4 }, { 15785, 10, -4 }, { 349, 10, -3 }, { 16136, 10, -4 }, { 331, 10, -3 }, { 14235, 10, -4 }, { 23885, 10, -4 }, { -15898, 10, -4 }, { -20299, 10, -4 }, { -3038, 10, -4 }, { 7525, 10, -4 }, { 1388, 10, -3 }, { -12351, 10, -4 }, { -19582, 10, -4 }, { 1052, 10, -4 }, { 10459, 10, -4 }, { 3271, 10, -4 }, { -14256, 10, -4 }, { -1703, 10, -4 }, { 27946, 10, -4 }, { 8829, 10, -4 }, { -14135, 10, -4 }, { 21722, 10, -4 }, { 2461, 10, -3 }, { 1718, 10, -4 }, { 20691, 10, -4 }, { 24598, 10, -4 }, { 33953, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035D4CC900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 456489, 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 { 55935, 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 { "10674148 151 17702965724599641900", "10838868 217 17548711686185066361", "12422481 6 18260547857557549191", "12661589 4 14420136334034337865", "12925494 130 18197212539071581041", "13075007 39 18113335301986418648", "13398642 44 18192157207354093581", "13583140 156 17605249836193113235", "14251764 75 18128538356532735392", "14363568 33 18408602544361893492", "14849402 71 18341613750541356632", "14950920 106 18340210687667792867", "14955137 171 18340212869289684670", "150020 26 18340198575264366664", "15081414 286 18129372706155425006", "151778 21 18339360867863227384", "15183329 4 11169904010153250899", "16126227 98 18126283292966106104", "18785283 64 18410579482894459734", "19377110 9 18130229358910085851", "1979834 28 18336272318399885489", "20465049 17 18264789777849607252", "20739085 24 18340487760065413746", "21049683 271 18196950881205817014", "21623110 236 18338793528975326127", "3178227 256 18411984629254840074", "3459 110 18337110051960939393", "373842 8 18198348347557821857", "4015057 19 18049135806289537325", "4573279 79 13970899805734634716", "5081480 168 17558842693200685030", "508706 21 17460859718786699349", "6287921 2 18341613689842011215", "960060 61 8502658107866450617" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52992, 10, -2 }, { 1284, 10, -2 }, { 445, 10, -2 }, { 194, 10, -2 }, { 1535, 10, -2 }, { 15, 10, -2 }, { -15, 10, -2 }, { -149, 10, -2 }, { 86, 10, -1 }, { -703, 10, -2 }, { -128, 10, -2 }, { 189, 10, -2 }, { -62, 10, -2 }, { 48, 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 { 1108482, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3011, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 89, 40, 62, 79, 27, 83, 66, 76, 82, 6, 80, 106, 20, 42, 72, 41, 67, 92, 98, 9, 95, 68, 36, 57, 81, 56, 16, 105, 26, 73, 48, 4, 65, 53, 17, 55, 91, 37, 54, 88, 7, 12, 46, 28, 59, 13, 19, 49, 70, 93, 15, 99, 47, 3, 33, 5, 34, 75, 108, 103, 32, 45, 24, 69, 44, 64, 29, 78, 85, 14, 77, 2, 60, 90, 11, 86, 30, 61, 102, 52, 25, 39, 101, 100, 38, 109, 58, 96, 35, 104, 71, 50, 43, 63, 8, 23, 97, 10, 51, 74, 22, 107, 84, 21, 31, 87, 94 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 1.45", "10 0.96", "13 0.3", "15 0.3", "16 0.36", "17 0.71", "18 0.05", "19 -0.01", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.22", "25 -0.15", "26 -0.15", "27 -0.14", "28 0.14", "3 -0.28", "4 -0.65", "40 0.42", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.65", "6 -0.52", "7 -0.52", "8 -0.66", "9 -0.91" } }, { 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 { 82, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 9 donor", "5 3 18 20 23 24 rings", "6 19 21 22 25 26 27 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 28, 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 } } }