PC-Compounds ::= { { id { id cid 649353 }, 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 }, element { n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 11, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25 }, aid2 { 3, 9, 11, 10, 12, 14, 13, 9, 14, 6, 10, 12, 24, 25, 9, 10, 13, 15, 26, 27, 16, 28, 29, 17, 18, 19, 20, 21, 30, 22, 31, 24, 32, 25, 33, 23, 34, 23, 35, 36, 37, 38 }, order { single, single, single, single, single, single, double, single, double, single, double, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 23043, 10, -4 }, { -15177, 10, -4 }, { 26338, 10, -4 }, { 3936, 10, -4 }, { -17013, 10, -4 }, { -29319, 10, -4 }, { -58597, 10, -4 }, { 4613, 10, -4 }, { 9973, 10, -4 }, { -8739, 10, -4 }, { 33128, 10, -4 }, { -2801, 10, -3 }, { 14899, 10, -4 }, { -8759, 10, -4 }, { 40347, 10, -4 }, { -38421, 10, -4 }, { 51766, 10, -4 }, { 35494, 10, -4 }, { -40586, 10, -4 }, { -46333, 10, -4 }, { 58461, 10, -4 }, { 4219, 10, -3 }, { 53673, 10, -4 }, { -50707, 10, -4 }, { -56199, 10, -4 }, { 28306, 10, -4 }, { 40099, 10, -4 }, { 14813, 10, -4 }, { -1458, 10, -3 }, { 5558, 10, -3 }, { 26592, 10, -4 }, { -34616, 10, -4 }, { -44943, 10, -4 }, { 67401, 10, -4 }, { 38469, 10, -4 }, { 58887, 10, -4 }, { -52798, 10, -4 }, { -62639, 10, -4 } }, y { { -11387, 10, -4 }, { -5797, 10, -4 }, { -23264, 10, -4 }, { 3399, 10, -4 }, { -24818, 10, -4 }, { -18362, 10, -4 }, { 21436, 10, -4 }, { -18383, 10, -4 }, { -797, 10, -3 }, { -17119, 10, -4 }, { -3802, 10, -4 }, { -7022, 10, -4 }, { -27493, 10, -4 }, { 4265, 10, -4 }, { 5616, 10, -4 }, { 2661, 10, -4 }, { 1298, 10, -4 }, { 18498, 10, -4 }, { 1298, 10, -3 }, { 1719, 10, -4 }, { 10027, 10, -4 }, { 27227, 10, -4 }, { 22991, 10, -4 }, { 22029, 10, -4 }, { 1127, 10, -3 }, { 1643, 10, -4 }, { -10867, 10, -4 }, { -36948, 10, -4 }, { 1306, 10, -3 }, { -8779, 10, -4 }, { 21936, 10, -4 }, { 14045, 10, -4 }, { -6188, 10, -4 }, { 673, 10, -3 }, { 37325, 10, -4 }, { 29789, 10, -4 }, { 30261, 10, -4 }, { 10981, 10, -4 } }, z { { -788, 10, -3 }, { -78, 10, -4 }, { -2285, 10, -4 }, { -10579, 10, -4 }, { 10914, 10, -4 }, { 10871, 10, -4 }, { -2816, 10, -4 }, { 1211, 10, -4 }, { -6044, 10, -4 }, { 4316, 10, -4 }, { -14897, 10, -4 }, { 4258, 10, -4 }, { 3296, 10, -4 }, { -7442, 10, -4 }, { -5643, 10, -4 }, { 185, 10, -3 }, { 966, 10, -4 }, { -384, 10, -3 }, { 10915, 10, -4 }, { -9546, 10, -4 }, { 9543, 10, -4 }, { 4735, 10, -4 }, { 11426, 10, -4 }, { 8147, 10, -4 }, { -11397, 10, -4 }, { -23102, 10, -4 }, { -1957, 10, -3 }, { 8524, 10, -4 }, { -10619, 10, -4 }, { -426, 10, -4 }, { -9024, 10, -4 }, { 19915, 10, -4 }, { -16848, 10, -4 }, { 14754, 10, -4 }, { 6195, 10, -4 }, { 18102, 10, -4 }, { 14898, 10, -4 }, { -20124, 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 "0009E88900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 656236, 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 { 5362, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17530978994305325173", "10042902 136 8790590516462487529", "10319926 262 17603311453001402898", "10622 236 11965113764507226153", "10928967 22 8069755044136994088", "11089746 13 18343303626328916606", "12403259 118 18116713104907370292", "12403259 415 18339375170452261902", "12422481 6 17385436613976221468", "12633257 1 16878223168641395278", "12769317 202 18273210906978189872", "13103583 49 13695867000283153597", "13402501 40 18412822508106335760", "13540713 4 18264791941812432906", "14178342 30 17968668236119638539", "14251740 57 8069735291455253148", "14251764 30 11747479606859312248", "14251764 38 18267588098671006484", "14466204 15 18410008875056996088", "14528608 73 18201719539758382413", "14739800 52 18342164540851448160", "14767858 380 11671778317196446704", "14848178 96 18411705391227914568", "14950920 106 14418142828747156573", "15238133 3 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18187089416918033643", "53917941 68 18334568058582274127", "543368 44 18201717337147313705", "58807428 26 17822007623175801162", "59755656 215 18336831888530316054", "7064713 232 18260833747544304060", "9981440 41 18335423503902804307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47962, 10, -2 }, { 1415, 10, -2 }, { 303, 10, -2 }, { 119, 10, -2 }, { 193, 10, -2 }, { 27, 10, -2 }, { -7, 10, -2 }, { -1251, 10, -2 }, { 109, 10, -2 }, { -81, 10, -2 }, { 92, 10, -2 }, { 13, 10, -2 }, { -9, 10, -2 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1090587, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 247, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 10, 5, 8, 9, 7, 6, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 0.31", "10 0.19", "11 0.4", "12 0.13", "13 0.14", "14 0.4", "15 -0.14", "16 0.05", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.29", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 0.16", "28 0.15", "29 0.06", "3 -0.71", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.58", "5 -0.34", "6 -0.34", "7 -0.62", "9 -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 { 3, 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 { "10", "1 3 acceptor", "1 7 acceptor", "3 2 4 14 cation", "3 2 5 10 cation", "3 2 6 12 cation", "5 1 3 8 9 13 rings", "5 2 5 6 10 12 rings", "6 15 17 18 21 22 23 rings", "6 2 4 8 9 10 14 rings", "6 7 16 19 20 24 25 rings" } } }, count { heavy-atom 25, 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 1 } } }