PC-Compound ::= { id { id cid 2797123 }, 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, 50 }, element { f, f, o, o, o, n, n, c, c, c, 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, h }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 21, 21, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 24, 25, 6, 6, 22, 17, 20, 22, 47, 10, 11, 13, 14, 10, 12, 15, 16, 29, 30, 12, 17, 18, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 19, 20, 43, 20, 21, 44, 45, 46, 23, 24, 25, 26, 27, 28, 48, 28, 49, 50 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, 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, 46, 47, 48, 49, 50 }, conformers { { x { { 31131, 10, -4 }, { 44612, 10, -4 }, { -4199, 10, -3 }, { -23689, 10, -4 }, { 21112, 10, -4 }, { -29496, 10, -4 }, { 14144, 10, -4 }, { -4218, 10, -3 }, { -27859, 10, -4 }, { -41769, 10, -4 }, { -27468, 10, -4 }, { -19511, 10, -4 }, { -49653, 10, -4 }, { -48826, 10, -4 }, { -2298, 10, -3 }, { -28127, 10, -4 }, { -21643, 10, -4 }, { -5659, 10, -4 }, { -7734, 10, -4 }, { 21, 10, -3 }, { -115, 10, -3 }, { 23691, 10, -4 }, { 3769, 10, -3 }, { 40719, 10, -4 }, { 47577, 10, -4 }, { 53978, 10, -4 }, { 60835, 10, -4 }, { 64036, 10, -4 }, { -5002, 10, -3 }, { -42983, 10, -4 }, { -43207, 10, -4 }, { -5759, 10, -3 }, { -55501, 10, -4 }, { -48349, 10, -4 }, { -44263, 10, -4 }, { -59421, 10, -4 }, { -13131, 10, -4 }, { -22086, 10, -4 }, { -29926, 10, -4 }, { -30994, 10, -4 }, { -1824, 10, -3 }, { -35172, 10, -4 }, { 143, 10, -4 }, { -3625, 10, -4 }, { 9743, 10, -4 }, { -3261, 10, -4 }, { 17888, 10, -4 }, { 56466, 10, -4 }, { 68665, 10, -4 }, { 74359, 10, -4 } }, y { { 12215, 10, -4 }, { -16437, 10, -4 }, { 23454, 10, -4 }, { 35494, 10, -4 }, { -17615, 10, -4 }, { 24476, 10, -4 }, { 3503, 10, -4 }, { -3143, 10, -4 }, { -23579, 10, -4 }, { -18646, 10, -4 }, { 221, 10, -4 }, { -11134, 10, -4 }, { 2833, 10, -4 }, { 1561, 10, -4 }, { -35229, 10, -4 }, { -27974, 10, -4 }, { 12738, 10, -4 }, { -10071, 10, -4 }, { 13813, 10, -4 }, { 2476, 10, -4 }, { 27178, 10, -4 }, { -6273, 10, -4 }, { -2162, 10, -4 }, { 7022, 10, -4 }, { -7554, 10, -4 }, { 10916, 10, -4 }, { -366, 10, -3 }, { 5577, 10, -4 }, { -23407, 10, -4 }, { -21627, 10, -4 }, { 6642, 10, -4 }, { 9936, 10, -4 }, { -5088, 10, -4 }, { 12281, 10, -4 }, { -3163, 10, -4 }, { -1271, 10, -4 }, { -38814, 10, -4 }, { -32287, 10, -4 }, { -43688, 10, -4 }, { -19868, 10, -4 }, { -31424, 10, -4 }, { -36233, 10, -4 }, { -18971, 10, -4 }, { 31625, 10, -4 }, { 26935, 10, -4 }, { 3382, 10, -3 }, { 12668, 10, -4 }, { 18106, 10, -4 }, { -7819, 10, -4 }, { 8609, 10, -4 } }, z { { -17412, 10, -4 }, { 17992, 10, -4 }, { 3785, 10, -4 }, { 5197, 10, -4 }, { 6242, 10, -4 }, { 3768, 10, -4 }, { -945, 10, -4 }, { 35, 10, -3 }, { -3454, 10, -4 }, { 1434, 10, -4 }, { 448, 10, -4 }, { -1665, 10, -4 }, { 12352, 10, -4 }, { -12647, 10, -4 }, { 5267, 10, -4 }, { -18144, 10, -4 }, { 2076, 10, -4 }, { -217, 10, -3 }, { 165, 10, -3 }, { -46, 10, -3 }, { 3369, 10, -4 }, { 2321, 10, -4 }, { 318, 10, -4 }, { -9609, 10, -4 }, { 8397, 10, -4 }, { -11508, 10, -4 }, { 6499, 10, -4 }, { -3452, 10, -4 }, { -4, 10, -1 }, { 11949, 10, -4 }, { 2036, 10, -3 }, { 9741, 10, -4 }, { 17263, 10, -4 }, { -14611, 10, -4 }, { -21399, 10, -4 }, { -12727, 10, -4 }, { 2068, 10, -4 }, { 15792, 10, -4 }, { 4724, 10, -4 }, { -24899, 10, -4 }, { -21401, 10, -4 }, { -19634, 10, -4 }, { -4318, 10, -4 }, { 13082, 10, -4 }, { 393, 10, -3 }, { -5087, 10, -4 }, { -3048, 10, -4 }, { -19257, 10, -4 }, { 12771, 10, -4 }, { -4928, 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 "002AAE4300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1407503, 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 { 50904, 10, -3 } }, { urn 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value fval { 1175788, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2925, 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 "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "28", "1 -0.19", "11 -0.14", "12 -0.14", "17 0.13", "18 -0.15", "19 -0.14", "2 -0.19", "20 0.12", "21 0.14", "22 0.54", "23 0.09", "24 0.19", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.52", "4 -0.52", "43 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 0.91", "7 -0.55", "8 0.14", "9 0.14" } }, { 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 { 46, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 8 13 14 hydrophobe", "3 9 15 16 hydrophobe", "5 8 9 10 11 12 rings", "6 11 12 17 18 19 20 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 } }