PC-Compounds ::= { { id { id cid 24257263 }, 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 }, element { f, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12 }, aid2 { 7, 3, 9, 19, 4, 6, 13, 5, 14, 15, 7, 8, 16, 17, 18, 10, 11, 20, 21, 22, 23, 12, 24, 12, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 6, below 13, parity any, 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 }, conformers { { x { { 10569, 10, -4 }, { -33313, 10, -4 }, { -19616, 10, -4 }, { -9785, 10, -4 }, { 4551, 10, -4 }, { -16784, 10, -4 }, { 14086, 10, -4 }, { 8316, 10, -4 }, { -38174, 10, -4 }, { 27386, 10, -4 }, { 21615, 10, -4 }, { 3115, 10, -3 }, { -18861, 10, -4 }, { -10877, 10, -4 }, { -12153, 10, -4 }, { -17163, 10, -4 }, { -6902, 10, -4 }, { -24098, 10, -4 }, { -39456, 10, -4 }, { 1043, 10, -4 }, { -3287, 10, -3 }, { -48692, 10, -4 }, { -37679, 10, -4 }, { 34809, 10, -4 }, { 24552, 10, -4 }, { 41505, 10, -4 } }, y { { -22302, 10, -4 }, { -1717, 10, -4 }, { 1586, 10, -4 }, { -2698, 10, -4 }, { 635, 10, -4 }, { -5259, 10, -4 }, { -9515, 10, -4 }, { 13915, 10, -4 }, { 7803, 10, -4 }, { -6384, 10, -4 }, { 17043, 10, -4 }, { 6894, 10, -4 }, { 12384, 10, -4 }, { -1347, 10, -3 }, { 2176, 10, -4 }, { -16172, 10, -4 }, { -2554, 10, -4 }, { -2271, 10, -4 }, { -1314, 10, -4 }, { 21956, 10, -4 }, { 7088, 10, -4 }, { 5627, 10, -4 }, { 18116, 10, -4 }, { -14288, 10, -4 }, { 27383, 10, -4 }, { 9331, 10, -4 } }, z { { 4495, 10, -4 }, { -619, 10, -4 }, { -467, 10, -3 }, { 6389, 10, -4 }, { 3352, 10, -4 }, { -18041, 10, -4 }, { 2558, 10, -4 }, { 1331, 10, -4 }, { 9227, 10, -4 }, { -259, 10, -4 }, { -1484, 10, -4 }, { -2279, 10, -4 }, { -6496, 10, -4 }, { 8225, 10, -4 }, { 15923, 10, -4 }, { -17111, 10, -4 }, { -21901, 10, -4 }, { -25641, 10, -4 }, { -8754, 10, -4 }, { 2023, 10, -4 }, { 18759, 10, -4 }, { 11369, 10, -4 }, { 5574, 10, -4 }, { -873, 10, -4 }, { -3032, 10, -4 }, { -4464, 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 "017222EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 193604, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "1 1 18333728048445713126", "10857977 72 15864074278045748293", "10980938 120 18410293588348785865", "11031198 65 18334021596221915660", "11471102 20 18335417950282814221", "12932764 1 17917982889162321121", "14325111 11 18337392754712604369", "15279307 12 18201714076628943431", "15775835 57 18272936063035364621", "16945 1 18334845113462195196", "17844478 74 17530966865117188965", "18186145 218 18409728486738172612", "19422 9 18202283623704527959", "20201158 50 18187082836479294987", "20645476 183 17703792547993457759", "20645477 70 18263353716684642583", "20871998 22 17981327790053824998", "22802520 49 17678721367676683404", "23235685 24 18260263092071575632", "23402539 116 15502371270334362835", "23402655 69 18411132524643282925", "23598291 2 18201714042179105655", "25 1 18335423473700284752", "2748010 2 18048325723796174874", "528886 8 18409728495333271560", "53748568 43 18130784585778754903", "77492 1 17988922275526897529", "81228 2 16532820034533959346", "8272917 22 18269282257801477083", "9939556 21 17845931939264746381" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2347, 10, -1 }, { 552, 10, -2 }, { 155, 10, -2 }, { 105, 10, -2 }, { 326, 10, -2 }, { 16, 10, -2 }, { -4, 10, -1 }, { -118, 10, -2 }, { 36, 10, -2 }, { -93, 10, -2 }, { 15, 10, -2 }, { 72, 10, -2 }, { 17, 10, -2 }, { -63, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 473452, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 139, 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 "2012.02.08" }, value ivec { 1, 10, 9, 25, 20, 18, 12, 15, 13, 24, 14, 7, 16, 2, 11, 22, 19, 5, 4, 17, 8, 21, 23, 6, 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 { "16", "1 -0.19", "10 -0.15", "11 -0.15", "12 -0.15", "19 0.36", "2 -0.9", "20 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.27", "4 0.14", "5 -0.14", "7 0.19", "8 -0.15", "9 0.27" } }, { 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 { 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 { "3", "1 2 cation", "1 2 donor", "6 5 7 8 10 11 12 rings" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }