PC-Compounds ::= { { id { id cid 51939150 }, 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 { o, o, o, o, n, n, 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 }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 22 }, aid2 { 14, 16, 10, 6, 6, 7, 10, 11, 15, 8, 9, 23, 12, 13, 24, 25, 26, 14, 27, 28, 29, 15, 30, 17, 31, 18, 19, 20, 21, 19, 32, 21, 33, 36, 22, 34, 35, 37, 38, 39, 40 }, order { single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 9, bottom 8, below 23, parity counterclockwise, 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 }, conformers { { x { { -23515, 10, -4 }, { -17974, 10, -4 }, { 42333, 10, -4 }, { 27331, 10, -4 }, { -6824, 10, -4 }, { 33424, 10, -4 }, { 6486, 10, -4 }, { 17038, 10, -4 }, { 8883, 10, -4 }, { -16848, 10, -4 }, { -9134, 10, -4 }, { 20266, 10, -4 }, { 23677, 10, -4 }, { -27075, 10, -4 }, { 30136, 10, -4 }, { -34547, 10, -4 }, { 33544, 10, -4 }, { -4026, 10, -3 }, { 36776, 10, -4 }, { -33023, 10, -4 }, { -45113, 10, -4 }, { -25585, 10, -4 }, { 6793, 10, -4 }, { 843, 10, -3 }, { 18676, 10, -4 }, { 1321, 10, -4 }, { -4554, 10, -4 }, { -19851, 10, -4 }, { -5138, 10, -4 }, { 14938, 10, -4 }, { 21406, 10, -4 }, { 38686, 10, -4 }, { -45734, 10, -4 }, { -42891, 10, -4 }, { -2762, 10, -3 }, { 4451, 10, -3 }, { -55074, 10, -4 }, { -15484, 10, -4 }, { -24761, 10, -4 }, { -30891, 10, -4 } }, y { { 532, 10, -3 }, { -19709, 10, -4 }, { 26982, 10, -4 }, { 21111, 10, -4 }, { -17477, 10, -4 }, { 19163, 10, -4 }, { -21717, 10, -4 }, { -12274, 10, -4 }, { -36202, 10, -4 }, { -14568, 10, -4 }, { -16429, 10, -4 }, { -1071, 10, -4 }, { -14644, 10, -4 }, { -4635, 10, -4 }, { 7761, 10, -4 }, { 13056, 10, -4 }, { -5811, 10, -4 }, { -3339, 10, -4 }, { 5391, 10, -4 }, { 24599, 10, -4 }, { 8148, 10, -4 }, { 36344, 10, -4 }, { -21912, 10, -4 }, { -37917, 10, -4 }, { -39728, 10, -4 }, { -42768, 10, -4 }, { -7231, 10, -4 }, { -16104, 10, -4 }, { -2501, 10, -3 }, { 593, 10, -4 }, { -23112, 10, -4 }, { -7633, 10, -4 }, { -9839, 10, -4 }, { 28071, 10, -4 }, { 21543, 10, -4 }, { 12058, 10, -4 }, { 12312, 10, -4 }, { 33391, 10, -4 }, { 4467, 10, -3 }, { 39879, 10, -4 } }, z { { -3558, 10, -4 }, { 1975, 10, -3 }, { 5536, 10, -4 }, { 20449, 10, -4 }, { -755, 10, -4 }, { 9654, 10, -4 }, { 3253, 10, -4 }, { -1424, 10, -4 }, { -1257, 10, -4 }, { 8627, 10, -4 }, { -1513, 10, -3 }, { 6234, 10, -4 }, { -13461, 10, -4 }, { 4979, 10, -4 }, { 1856, 10, -4 }, { -5325, 10, -4 }, { -17841, 10, -4 }, { 8683, 10, -4 }, { -10181, 10, -4 }, { -14294, 10, -4 }, { 199, 10, -3 }, { -7785, 10, -4 }, { 14233, 10, -4 }, { -12036, 10, -4 }, { 2197, 10, -4 }, { 322, 10, -3 }, { -18882, 10, -4 }, { -17306, 10, -4 }, { -20541, 10, -4 }, { 15569, 10, -4 }, { -19842, 10, -4 }, { -27233, 10, -4 }, { 1536, 10, -3 }, { -17577, 10, -4 }, { -23333, 10, -4 }, { -13909, 10, -4 }, { 2461, 10, -4 }, { -4752, 10, -4 }, { -14839, 10, -4 }, { 1119, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0318874E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 555297, 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 { 40679, 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 { "10165383 225 18265923343608609934", "10366900 7 18335712611099280567", "10498660 4 18408039611276877501", "10670039 82 18041014924627228924", "10764073 3 17253106906903646226", "11221954 11 18264767662678105157", "11595378 159 16805328769056289573", "11615756 256 18044946658133875701", "12100795 323 17837199738187336792", "12596602 18 15864652663732031141", "12788726 201 16156276193197536571", "13134695 92 17763447427289718694", "13402501 40 18412262877972613408", "14466204 15 17829598470896483210", "18186145 218 18059576849736087691", "221357 26 18200040521009700213", "22749437 52 18116146667330209317", "23227448 37 18199748227168626367", "23503958 25 18335430040684376261", "23536364 44 17694810444554478342", "23557571 272 17823442481861004155", "23559900 14 17968670302273130111", "238 59 18129653080776073717", "3187 122 17901663001464563891", "341906 21 17675924287700301461", "3524813 1 18412547599986479364", "463206 1 12319462030510843389", "633830 44 17918002641795828785", "6442390 28 18338244871987913211", "7808743 9 18117853315740481444", "81228 2 17619359044411004522", "84936 182 18046347422867542419" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41931, 10, -2 }, { 837, 10, -2 }, { 38, 10, -1 }, { 158, 10, -2 }, { 236, 10, -2 }, { 105, 10, -2 }, { -8, 10, -2 }, { 595, 10, -2 }, { 4, 10, -1 }, { -42, 10, -2 }, { -21, 10, -2 }, { -61, 10, -2 }, { 21, 10, -2 }, { 258, 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 { 887288, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2366, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 98, 188, 206, 155, 67, 72, 220, 195, 205, 182, 116, 39, 117, 199, 120, 60, 187, 13, 217, 213, 124, 136, 154, 119, 38, 122, 92, 31, 71, 191, 80, 159, 50, 25, 129, 223, 54, 89, 93, 131, 44, 88, 196, 194, 158, 14, 109, 151, 219, 170, 172, 94, 91, 140, 190, 79, 68, 208, 146, 18, 171, 137, 185, 142, 148, 204, 147, 100, 128, 47, 183, 62, 81, 66, 76, 26, 114, 156, 209, 59, 197, 150, 123, 165, 5, 77, 174, 118, 149, 168, 20, 65, 161, 214, 85, 157, 178, 126, 176, 203, 184, 139, 132, 107, 163, 49, 115, 86, 41, 153, 144, 75, 83, 145, 96, 16, 227, 133, 63, 226, 143, 211, 35, 177, 61, 222, 46, 28, 95, 181, 58, 7, 29, 87, 218, 166, 180, 200, 69, 127, 106, 57, 84, 112, 104, 216, 173, 53, 103, 70, 108, 169, 160, 42, 113, 164, 125, 27, 101, 48, 224, 15, 202, 56, 102, 198, 212, 37, 12, 110, 210, 193, 11, 23, 221, 78, 135, 52, 6, 22, 90, 225, 74, 82, 40, 97, 167, 33, 45, 51, 179, 175, 130, 189, 34, 55, 10, 17, 152, 30, 24, 186, 192, 8, 99, 19, 32, 43, 162, 2, 73, 105, 215, 201, 4, 134, 121, 21, 111, 9, 64, 36, 207, 3, 138, 141 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.28", "10 0.71", "11 0.3", "12 -0.15", "13 -0.15", "14 0.05", "15 0.13", "16 -0.04", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.18", "21 -0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "4 -0.52", "5 -0.66", "6 0.91", "7 0.44", "8 -0.14" } }, { 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 { 6, 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 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "5 1 14 16 18 21 rings", "6 8 12 13 15 17 19 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }