PC-Compounds ::= { { id { id cid 53446056 }, 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 }, element { o, o, 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 1, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 8, 8, 4, 5, 6, 8, 9, 10, 14, 7, 15, 16, 11, 17, 18, 12, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 13, 30, 31, 32, 33, 34 }, order { 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 } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 8, 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 }, conformers { { x { { -7796, 10, -4 }, { -8141, 10, -4 }, { -564, 10, -3 }, { -18074, 10, -4 }, { 7722, 10, -4 }, { -5219, 10, -4 }, { 20468, 10, -4 }, { -7401, 10, -4 }, { -19384, 10, -4 }, { -31592, 10, -4 }, { -3539, 10, -4 }, { 32963, 10, -4 }, { 45633, 10, -4 }, { -16656, 10, -4 }, { 7514, 10, -4 }, { 8603, 10, -4 }, { 289, 10, -3 }, { -14292, 10, -4 }, { 20186, 10, -4 }, { 2127, 10, -3 }, { -22985, 10, -4 }, { -26814, 10, -4 }, { -1012, 10, -3 }, { -33575, 10, -4 }, { -32112, 10, -4 }, { -39784, 10, -4 }, { 5687, 10, -4 }, { -3015, 10, -4 }, { -11979, 10, -4 }, { 33508, 10, -4 }, { 32382, 10, -4 }, { 45543, 10, -4 }, { 54428, 10, -4 }, { 46694, 10, -4 } }, y { { 21972, 10, -4 }, { 9845, 10, -4 }, { -2009, 10, -4 }, { -3404, 10, -4 }, { -897, 10, -4 }, { -14183, 10, -4 }, { 237, 10, -4 }, { 11232, 10, -4 }, { 7749, 10, -4 }, { -4743, 10, -4 }, { -27874, 10, -4 }, { 245, 10, -4 }, { 1828, 10, -4 }, { -12601, 10, -4 }, { 7966, 10, -4 }, { -948, 10, -3 }, { -1294, 10, -3 }, { -1449, 10, -3 }, { 9411, 10, -4 }, { -8182, 10, -4 }, { 1717, 10, -3 }, { 4785, 10, -4 }, { 9553, 10, -4 }, { 3818, 10, -4 }, { -13863, 10, -4 }, { -5331, 10, -4 }, { -28491, 10, -4 }, { -356, 10, -2 }, { -30379, 10, -4 }, { -911, 10, -3 }, { 8438, 10, -4 }, { 11261, 10, -4 }, { 1806, 10, -4 }, { -6375, 10, -4 } }, z { { 198, 10, -3 }, { 21202, 10, -4 }, { 34, 10, -3 }, { -9275, 10, -4 }, { -768, 10, -3 }, { 10111, 10, -4 }, { 808, 10, -4 }, { 865, 10, -3 }, { -19793, 10, -4 }, { -2076, 10, -4 }, { 3548, 10, -4 }, { -8036, 10, -4 }, { 221, 10, -4 }, { -15098, 10, -4 }, { -14123, 10, -4 }, { -14452, 10, -4 }, { 17389, 10, -4 }, { 16266, 10, -4 }, { 6796, 10, -4 }, { 7748, 10, -4 }, { -15581, 10, -4 }, { -27306, 10, -4 }, { -25279, 10, -4 }, { 4447, 10, -4 }, { 393, 10, -3 }, { -9335, 10, -4 }, { -2282, 10, -4 }, { 11296, 10, -4 }, { -2928, 10, -4 }, { -13725, 10, -4 }, { -15296, 10, -4 }, { 5775, 10, -4 }, { -6293, 10, -4 }, { 739, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032F85A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 312399, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35589, 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 { "12423570 1 11625105559966868367", "12592029 89 17531239509525198754", "12932764 1 17531827851936833268", "13024252 1 14345797183715230347", "13380536 55 17907294351792213988", "14713566 1 18261671558124729122", "14817 1 12774240668481312731", "15279308 128 18410287051424476559", "15775835 57 17603862278351473726", "16945 1 18201136802748066999", "18186145 218 18338503214169917388", "187816 3 18412259557972936391", "20653085 51 17241042094075412052", "21524375 3 17268378040760208904", "228727 97 18201995482616703387", "2306618 200 18113622283121895004", "23402539 116 18342450452529323254", "23419403 2 17698717339621680835", "23559900 14 18340480158542992624", "3248919 1 18341344348738502142", "3250762 1 17618777402732679603", "353137 74 18270676463634701943", "57426455 19 18411985783899019563", "68250623 7 17413896244269614423", "68419 9 17555439640193223483" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 2558, 10, -1 }, { 508, 10, -2 }, { 191, 10, -2 }, { 149, 10, -2 }, { 705, 10, -2 }, { 111, 10, -2 }, { -28, 10, -2 }, { -54, 10, -2 }, { 135, 10, -2 }, { -89, 10, -2 }, { -28, 10, -2 }, { -78, 10, -2 }, { -56, 10, -2 }, { 12, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 478656, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1603, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 82, 38, 49, 62, 80, 90, 72, 53, 23, 78, 7, 105, 84, 76, 81, 69, 67, 71, 87, 60, 70, 18, 94, 45, 97, 21, 86, 25, 102, 89, 29, 64, 22, 85, 26, 79, 39, 107, 40, 63, 27, 61, 41, 59, 28, 83, 93, 34, 66, 68, 20, 13, 52, 54, 35, 12, 31, 91, 2, 32, 44, 15, 47, 6, 98, 106, 37, 55, 99, 43, 8, 50, 75, 73, 65, 10, 46, 103, 56, 95, 74, 57, 36, 33, 58, 14, 42, 30, 5, 92, 3, 101, 104, 9, 4, 77, 11, 24, 48, 17, 88, 96, 100, 16, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "1 -0.9", "2 -0.9", "3 -0.11", "8 0.91" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 1 acceptor", "1 11 hydrophobe", "1 13 hydrophobe", "1 2 acceptor", "3 1 2 8 anion", "3 4 9 10 hydrophobe", "6 3 4 5 6 7 12 hydrophobe" } } }, count { heavy-atom 13, 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 } } }