PC-Compounds ::= { { id { id cid 43601418 }, 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 }, element { o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 15, 21, 13, 6, 10, 24, 7, 13, 26, 6, 7, 8, 22, 23, 9, 11, 25, 14, 29, 16, 27, 28, 14, 30, 13, 15, 17, 31, 18, 32, 33, 34, 19, 35, 20, 36, 20, 37, 38, 39, 40, 41 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -16747, 10, -4 }, { -7056, 10, -4 }, { 1818, 10, -3 }, { 3109, 10, -4 }, { 26555, 10, -4 }, { 22654, 10, -4 }, { 1692, 10, -3 }, { 40107, 10, -4 }, { 20834, 10, -4 }, { 14376, 10, -4 }, { 44023, 10, -4 }, { -20968, 10, -4 }, { -7822, 10, -4 }, { 34386, 10, -4 }, { -25005, 10, -4 }, { 9694, 10, -4 }, { -29558, 10, -4 }, { -37633, 10, -4 }, { -42186, 10, -4 }, { -46225, 10, -4 }, { -17639, 10, -4 }, { 14953, 10, -4 }, { 31233, 10, -4 }, { 25682, 10, -4 }, { 4775, 10, -3 }, { 854, 10, -4 }, { 6231, 10, -4 }, { 22842, 10, -4 }, { 14045, 10, -4 }, { 54575, 10, -4 }, { 3745, 10, -3 }, { 17636, 10, -4 }, { 1029, 10, -4 }, { 6774, 10, -4 }, { -26533, 10, -4 }, { -40841, 10, -4 }, { -48873, 10, -4 }, { -56056, 10, -4 }, { -10288, 10, -4 }, { -2761, 10, -3 }, { -15383, 10, -4 } }, y { { -10151, 10, -4 }, { 25463, 10, -4 }, { -23058, 10, -4 }, { 59, 10, -2 }, { -397, 10, -4 }, { -13594, 10, -4 }, { 8805, 10, -4 }, { 2648, 10, -4 }, { 21052, 10, -4 }, { -35731, 10, -4 }, { 14897, 10, -4 }, { 8338, 10, -4 }, { 14011, 10, -4 }, { 24099, 10, -4 }, { -354, 10, -3 }, { -45638, 10, -4 }, { 1494, 10, -3 }, { -8818, 10, -4 }, { 9662, 10, -4 }, { -2217, 10, -4 }, { -6669, 10, -4 }, { -12099, 10, -4 }, { -17863, 10, -4 }, { -24622, 10, -4 }, { -4414, 10, -4 }, { -3248, 10, -4 }, { -34193, 10, -4 }, { -40102, 10, -4 }, { 2869, 10, -3 }, { 17266, 10, -4 }, { 33625, 10, -4 }, { -47792, 10, -4 }, { -41777, 10, -4 }, { -55076, 10, -4 }, { 24193, 10, -4 }, { -18075, 10, -4 }, { 14797, 10, -4 }, { -6329, 10, -4 }, { -12604, 10, -4 }, { -8968, 10, -4 }, { 3937, 10, -4 } }, z { { 12836, 10, -4 }, { 552, 10, -3 }, { -1034, 10, -4 }, { -2516, 10, -4 }, { -5426, 10, -4 }, { -1125, 10, -3 }, { -13, 10, -2 }, { -4145, 10, -4 }, { 4107, 10, -4 }, { -7071, 10, -4 }, { 1262, 10, -4 }, { -1853, 10, -4 }, { 806, 10, -4 }, { 5388, 10, -4 }, { 4242, 10, -4 }, { 3452, 10, -4 }, { -10638, 10, -4 }, { 1551, 10, -4 }, { -1333, 10, -3 }, { -7236, 10, -4 }, { 26636, 10, -4 }, { -18928, 10, -4 }, { -16624, 10, -4 }, { 5698, 10, -4 }, { -7281, 10, -4 }, { -6328, 10, -4 }, { -14249, 10, -4 }, { -12498, 10, -4 }, { 7597, 10, -4 }, { 2269, 10, -4 }, { 9612, 10, -4 }, { 10679, 10, -4 }, { 8929, 10, -4 }, { -1265, 10, -4 }, { -15476, 10, -4 }, { 6252, 10, -4 }, { -20176, 10, -4 }, { -9334, 10, -4 }, { 32139, 10, -4 }, { 30523, 10, -4 }, { 28126, 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 "02994E0A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 674549, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 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 { "10074138 170 17549222241831417560", "10366900 7 18410299107587827396", "10688039 33 17255400942951751842", "10871710 139 16316696266682273300", "11370993 70 18409724105681620078", "12156800 1 17338957118008026226", "12236239 1 16486980630078050573", "12553582 1 17476090025042627582", "12596599 1 17488481787211813134", "12788726 201 17060064679810446585", "13032168 30 17772751808247947343", "13052359 8 18194958780683496062", "138480 1 17978789013199417478", "13911987 19 18266750262421277572", "14251757 17 18261947428480374421", "14659021 117 16680344786540672722", "14844126 61 16390993986955304754", "15375358 24 18334293201353496789", "15635459 17 18410017628025661198", "17134984 74 18054480730070822823", "17138139 8 17271414093107213703", "19930381 70 18339077073820500327", "200 152 17846779628459999157", "20028762 73 18130780179544002846", "20279233 1 18335142020040518796", "20567600 347 18113892771250775723", "20645477 70 18130504154247112373", "20832881 197 17470170258743873421", "21285901 2 17895183369120694605", "23558518 356 18191877729500538177", "23559900 14 18336257951586769348", "238 59 18412827958466878374", "257057 1 17618499887879450246", "2871803 45 18343022177185521156", "33824 294 18413106173578923950", "495365 180 18341032073781529136", "5262128 65 17981610364267863463", "81228 2 18114753620352528037", "9709674 26 18408325453913399343", "9981440 41 18408877447505586272" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41047, 10, -2 }, { 817, 10, -2 }, { 389, 10, -2 }, { 135, 10, -2 }, { 232, 10, -2 }, { 549, 10, -2 }, { 79, 10, -2 }, { -318, 10, -2 }, { -185, 10, -2 }, { -327, 10, -2 }, { 11, 10, -2 }, { 107, 10, -2 }, { 26, 10, -2 }, { 136, 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 { 862024, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2314, 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, 58, 60, 14, 71, 24, 10, 76, 61, 57, 45, 64, 34, 25, 18, 72, 20, 12, 75, 42, 70, 36, 51, 23, 54, 48, 73, 29, 16, 37, 80, 63, 59, 41, 43, 78, 46, 30, 21, 74, 55, 79, 26, 56, 15, 40, 28, 62, 7, 53, 50, 49, 33, 17, 65, 69, 39, 11, 13, 44, 52, 66, 47, 3, 67, 9, 35, 19, 22, 31, 8, 27, 32, 38, 5, 68, 77, 2, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.27", "11 -0.15", "12 0.09", "13 0.54", "14 -0.15", "15 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.28", "24 0.36", "25 0.15", "26 0.37", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.55", "5 -0.14", "6 0.41", "7 0.12", "8 -0.15", "9 -0.15" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "6 12 15 17 18 19 20 rings", "6 5 7 8 9 11 14 rings" } } }, count { heavy-atom 21, 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 2 } } }