PC-Compounds ::= { { id { id cid 17374819 }, 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 }, element { s, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 14, 16, 16, 16, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 12, 13, 17, 15, 23, 19, 22, 18, 24, 15, 18, 12, 17, 28, 16, 17, 31, 11, 13, 14, 12, 15, 18, 25, 26, 27, 19, 29, 30, 20, 21, 32, 22, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { -81, 10, -4 }, { -3757, 10, -4 }, { 32658, 10, -4 }, { -37515, 10, -4 }, { -8226, 10, -4 }, { 46954, 10, -4 }, { 1113, 10, -3 }, { 9039, 10, -4 }, { -13993, 10, -4 }, { 22364, 10, -4 }, { 23647, 10, -4 }, { 12173, 10, -4 }, { 9956, 10, -4 }, { 33131, 10, -4 }, { 35385, 10, -4 }, { -27537, 10, -4 }, { -3093, 10, -4 }, { 4771, 10, -4 }, { -36453, 10, -4 }, { -44125, 10, -4 }, { -50297, 10, -4 }, { -45958, 10, -4 }, { 4388, 10, -3 }, { -14054, 10, -4 }, { 40292, 10, -4 }, { 2915, 10, -3 }, { 386, 10, -2 }, { 17116, 10, -4 }, { -2741, 10, -3 }, { -31094, 10, -4 }, { -12249, 10, -4 }, { -45153, 10, -4 }, { -57058, 10, -4 }, { -47839, 10, -4 }, { 40117, 10, -4 }, { 49332, 10, -4 }, { 50443, 10, -4 }, { -2425, 10, -3 }, { -8338, 10, -4 }, { -1444, 10, -3 } }, y { { 5771, 10, -4 }, { -41566, 10, -4 }, { -21003, 10, -4 }, { -1659, 10, -4 }, { 32875, 10, -4 }, { -3606, 10, -4 }, { 41717, 10, -4 }, { -1912, 10, -3 }, { -18542, 10, -4 }, { 13843, 10, -4 }, { -239, 10, -4 }, { -5885, 10, -4 }, { 18422, 10, -4 }, { 22558, 10, -4 }, { -8019, 10, -4 }, { -23557, 10, -4 }, { -25662, 10, -4 }, { 31728, 10, -4 }, { -12533, 10, -4 }, { -10924, 10, -4 }, { 1754, 10, -4 }, { 6989, 10, -4 }, { -29299, 10, -4 }, { 45956, 10, -4 }, { 17069, 10, -4 }, { 30371, 10, -4 }, { 27328, 10, -4 }, { -2511, 10, -3 }, { -31849, 10, -4 }, { -27267, 10, -4 }, { -9226, 10, -4 }, { -17989, 10, -4 }, { 6487, 10, -4 }, { 1625, 10, -3 }, { -39193, 10, -4 }, { -25128, 10, -4 }, { -30298, 10, -4 }, { 45113, 10, -4 }, { 52581, 10, -4 }, { 49968, 10, -4 } }, z { { -7695, 10, -4 }, { -13076, 10, -4 }, { 6935, 10, -4 }, { -4668, 10, -4 }, { -6421, 10, -4 }, { 2624, 10, -4 }, { 2109, 10, -4 }, { -8256, 10, -4 }, { -2959, 10, -4 }, { 1853, 10, -4 }, { 104, 10, -4 }, { -5016, 10, -4 }, { -2, 10, -1 }, { 7198, 10, -4 }, { 3205, 10, -4 }, { -1438, 10, -4 }, { -7503, 10, -4 }, { -1813, 10, -4 }, { 3408, 10, -4 }, { 14711, 10, -4 }, { 13502, 10, -4 }, { 1545, 10, -4 }, { 10153, 10, -4 }, { -6502, 10, -4 }, { 13372, 10, -4 }, { 13741, 10, -4 }, { -998, 10, -4 }, { -9795, 10, -4 }, { 5712, 10, -4 }, { -11105, 10, -4 }, { 638, 10, -4 }, { 22823, 10, -4 }, { 20473, 10, -4 }, { -3687, 10, -4 }, { 1288, 10, -3 }, { 1867, 10, -3 }, { 1459, 10, -4 }, { -10349, 10, -4 }, { -13066, 10, -4 }, { 3668, 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 "01091E6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 581979, 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 { 40635, 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 { "10688039 33 18113904814708182821", "12403260 363 18199464540706297079", "12422481 6 18053957160139281539", "12553582 1 18338504318694222966", "12633257 1 18411426120207444359", "12788726 201 18189907422354927874", "13140716 1 18410011044083922255", "13402501 40 18263075531922016725", "13583140 156 18114460179960810747", "14178342 30 17694203866212558794", "14647877 51 17332243100629224607", "14790565 3 17759245489481540516", "15042514 8 17904474105163547786", "15420108 30 17986666172467562574", "1601671 61 18342466958352619574", "19591789 44 18340202982237922460", "20739085 24 18339374018826234412", "21665062 11 18337679735916438281", "22182313 1 17770217150895054374", "23559900 14 17560816432816734414", "238 59 10231492816792703949", "352729 6 17979060588592443876", "5171179 24 17480298963975338551", "7097593 13 18193273215840470783", "7832392 63 18196369445185151902", "79837 15 17330547653846829080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4623, 10, -1 }, { 87, 10, -1 }, { 577, 10, -2 }, { 11, 10, -1 }, { 487, 10, -2 }, { 351, 10, -2 }, { -12, 10, -2 }, { -308, 10, -2 }, { -462, 10, -2 }, { -137, 10, -2 }, { 165, 10, -2 }, { 49, 10, -2 }, { -5, 10, -1 }, { -32, 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 { 950219, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 269, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 73, 98, 169, 92, 16, 161, 29, 148, 86, 118, 30, 156, 70, 88, 175, 93, 45, 151, 62, 36, 108, 178, 163, 2, 33, 79, 121, 107, 31, 131, 123, 8, 5, 168, 177, 174, 60, 143, 182, 42, 65, 20, 25, 140, 85, 147, 37, 157, 97, 146, 114, 40, 109, 190, 57, 78, 14, 43, 170, 53, 81, 83, 89, 166, 155, 51, 164, 183, 90, 82, 160, 172, 26, 154, 76, 7, 35, 54, 17, 74, 150, 28, 139, 68, 50, 6, 180, 52, 116, 112, 159, 38, 124, 113, 75, 4, 63, 145, 55, 41, 142, 19, 59, 106, 179, 191, 80, 167, 56, 10, 67, 22, 184, 94, 84, 21, 11, 110, 176, 133, 18, 13, 111, 181, 49, 61, 91, 137, 3, 125, 120, 46, 189, 101, 64, 9, 130, 34, 135, 58, 141, 24, 48, 162, 188, 102, 95, 99, 32, 129, 158, 72, 119, 186, 185, 122, 187, 136, 153, 128, 126, 117, 144, 105, 23, 15, 47, 77, 27, 96, 165, 87, 134, 171, 149, 173, 138, 115, 69, 152, 100, 132, 44, 103, 127, 66, 12, 104, 39, 71 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 -0.18", "11 -0.09", "12 0.1", "13 -0.05", "14 0.18", "15 0.81", "16 0.48", "17 0.5", "18 0.81", "19 -0.04", "2 -0.38", "20 -0.15", "21 -0.15", "22 -0.01", "23 0.28", "24 0.28", "28 0.37", "3 -0.43", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "4 -0.28", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.73" } }, { 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 { 9, 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 { "8", "1 2 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 10 11 12 13 rings", "5 4 19 20 21 22 rings" } } }, count { heavy-atom 24, 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 9 } } }