PC-Compounds ::= { { id { id cid 54704266 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 15, 18, 11, 43, 13, 18, 7, 13, 19, 11, 12, 13, 8, 16, 11, 17, 10, 14, 23, 24, 15, 25, 26, 18, 27, 28, 20, 29, 30, 31, 32, 21, 33, 22, 34, 35, 36, 37, 38, 39, 40, 22, 41, 42 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, double, 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, double, 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 }, conformers { { x { { -27776, 10, -4 }, { 14769, 10, -4 }, { 4294, 10, -4 }, { -12324, 10, -4 }, { 25491, 10, -4 }, { 8748, 10, -4 }, { 35022, 10, -4 }, { 31321, 10, -4 }, { -63517, 10, -4 }, { -51694, 10, -4 }, { 17552, 10, -4 }, { -5403, 10, -4 }, { 12597, 10, -4 }, { -76833, 10, -4 }, { -38395, 10, -4 }, { 48116, 10, -4 }, { 40967, 10, -4 }, { -15139, 10, -4 }, { 29452, 10, -4 }, { -88629, 10, -4 }, { 57467, 10, -4 }, { 53914, 10, -4 }, { -62921, 10, -4 }, { -62993, 10, -4 }, { -51991, 10, -4 }, { -5236, 10, -3 }, { -7065, 10, -4 }, { -762, 10, -3 }, { -77526, 10, -4 }, { -774, 10, -2 }, { -37821, 10, -4 }, { -37335, 10, -4 }, { 51415, 10, -4 }, { 38521, 10, -4 }, { 32353, 10, -4 }, { 37739, 10, -4 }, { 21232, 10, -4 }, { -88409, 10, -4 }, { -88539, 10, -4 }, { -98047, 10, -4 }, { 67526, 10, -4 }, { 61174, 10, -4 }, { 5325, 10, -4 } }, y { { -2761, 10, -4 }, { -24769, 10, -4 }, { 21603, 10, -4 }, { 2126, 10, -4 }, { 15534, 10, -4 }, { -1516, 10, -4 }, { 5151, 10, -4 }, { -8275, 10, -4 }, { -468, 10, -4 }, { -2828, 10, -4 }, { -11298, 10, -4 }, { -36, 10, -2 }, { 12855, 10, -4 }, { -2375, 10, -4 }, { -539, 10, -4 }, { 8097, 10, -4 }, { -18343, 10, -4 }, { -1061, 10, -4 }, { 29453, 10, -4 }, { 297, 10, -4 }, { -2034, 10, -4 }, { -15249, 10, -4 }, { -7377, 10, -4 }, { 9706, 10, -4 }, { -1304, 10, -3 }, { 3819, 10, -4 }, { -13722, 10, -4 }, { 3243, 10, -4 }, { -12605, 10, -4 }, { 4402, 10, -4 }, { 9755, 10, -4 }, { -7495, 10, -4 }, { 18301, 10, -4 }, { -2882, 10, -3 }, { 30891, 10, -4 }, { 31935, 10, -4 }, { 36339, 10, -4 }, { 10568, 10, -4 }, { -6521, 10, -4 }, { -1138, 10, -4 }, { 436, 10, -4 }, { -23181, 10, -4 }, { -26039, 10, -4 } }, z { { 5555, 10, -4 }, { 5551, 10, -4 }, { 793, 10, -3 }, { -10853, 10, -4 }, { 739, 10, -4 }, { 7084, 10, -4 }, { -1784, 10, -4 }, { 217, 10, -4 }, { -6115, 10, -4 }, { 3258, 10, -4 }, { 4484, 10, -4 }, { 11828, 10, -4 }, { 5361, 10, -4 }, { 114, 10, -3 }, { -3781, 10, -4 }, { -6047, 10, -4 }, { -1733, 10, -4 }, { 619, 10, -4 }, { -1359, 10, -4 }, { -8073, 10, -4 }, { -8121, 10, -4 }, { -5898, 10, -4 }, { -14613, 10, -4 }, { -10182, 10, -4 }, { 7259, 10, -4 }, { 11962, 10, -4 }, { 15621, 10, -4 }, { 20105, 10, -4 }, { 5019, 10, -4 }, { 9738, 10, -4 }, { -7507, 10, -4 }, { -12188, 10, -4 }, { -7785, 10, -4 }, { -123, 10, -4 }, { -11814, 10, -4 }, { 5346, 10, -4 }, { 793, 10, -4 }, { -11853, 10, -4 }, { -16637, 10, -4 }, { -2686, 10, -4 }, { -11382, 10, -4 }, { -7416, 10, -4 }, { 7328, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342B88A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 433987, 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 { 30469, 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 { "10299344 5 18202846552874261119", "10411042 1 18122062010471972658", "10693767 8 18272088236934928270", "11471102 20 18408889542534249056", "12166972 35 17418372506889076081", "12236239 1 17704078382161403049", "12730499 353 18040718065125389595", "13836976 161 18273498983050648134", "14170010 4 18410854378060452760", "14251764 18 17917715699647698673", "14294032 229 16485311452212287873", "14933364 13 18334575738315816157", "15183329 4 18341613699070119265", "15475509 35 14117250395433537196", "16945 1 18339098076822124240", "20612939 158 18410862087352753753", "21267235 1 18271813392959505839", "221357 26 18408602548234938821", "22224240 67 9295280621513757268", "23424782 7 18041284374455561755", "23559900 14 18335699498880487785", "255183 451 17984146954942389206", "2748010 2 17835258005938499424", "29717793 49 17918279757401982477", "3004659 81 18201717358057498539", "335352 9 18409737262115916254", "3545911 37 18114180852709535403", "4073 2 17968381264112102179", "46194498 28 18113900467889906997", "465052 167 17988927790534158687", "59755656 215 18113617868101152027" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42429, 10, -2 }, { 1871, 10, -2 }, { 2, 10, 0 }, { 93, 10, -2 }, { 4709, 10, -2 }, { 81, 10, -2 }, { -1, 10, -2 }, { -274, 10, -2 }, { 641, 10, -2 }, { -359, 10, -2 }, { -18, 10, -2 }, { 13, 10, -2 }, { -1, 10, -2 }, { 18, 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 { 883758, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2399, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 116, 25, 106, 148, 26, 124, 192, 132, 135, 76, 179, 16, 113, 65, 168, 130, 55, 117, 73, 89, 158, 209, 126, 191, 208, 104, 118, 206, 48, 92, 120, 194, 91, 145, 166, 202, 137, 105, 43, 45, 95, 163, 184, 67, 72, 80, 112, 204, 174, 38, 84, 156, 180, 119, 146, 122, 127, 109, 169, 10, 64, 172, 175, 36, 8, 70, 203, 123, 11, 39, 198, 167, 183, 46, 177, 13, 56, 74, 170, 160, 75, 96, 62, 12, 141, 185, 199, 81, 121, 173, 155, 103, 37, 188, 101, 97, 52, 28, 205, 57, 171, 20, 150, 32, 87, 83, 142, 19, 162, 93, 159, 186, 134, 189, 165, 33, 71, 207, 60, 17, 47, 161, 187, 129, 128, 69, 51, 59, 195, 176, 125, 27, 9, 58, 136, 53, 114, 152, 61, 182, 23, 178, 139, 49, 42, 100, 2, 115, 200, 201, 63, 102, 110, 151, 85, 154, 181, 68, 190, 34, 99, 6, 3, 140, 131, 54, 4, 196, 157, 18, 41, 31, 40, 5, 153, 30, 50, 149, 79, 86, 90, 197, 66, 111, 88, 29, 133, 94, 98, 44, 107, 108, 15, 21, 24, 138, 14, 144, 164, 147, 22, 7, 77, 143, 193, 35, 78, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.43", "11 0.05", "12 0.2", "13 0.62", "15 0.28", "16 -0.15", "17 -0.15", "18 0.66", "19 0.3", "2 -0.53", "21 -0.15", "22 -0.15", "3 -0.57", "33 0.15", "34 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.45", "5 -0.48", "6 -0.12", "7 0.12", "8 0.03" } }, { 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 { 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 { "6", "1 2 donor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "6 5 6 7 8 11 13 rings", "6 7 8 16 17 21 22 rings" } } }, count { heavy-atom 22, 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 3 } } }