PC-Compounds ::= { { id { id cid 55727780 }, 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, 44 }, element { s, o, o, o, o, o, n, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 26, 26, 26 }, aid2 { 9, 13, 17, 22, 25, 43, 25, 27, 44, 27, 9, 14, 9, 11, 12, 11, 15, 16, 28, 25, 29, 30, 14, 20, 21, 18, 31, 19, 32, 18, 19, 33, 34, 23, 35, 24, 36, 26, 37, 38, 24, 39, 40, 27, 41, 42 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 12, right 11, rtop 28, rbottom 10, parity opposite, type planar } }, 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, 44 }, conformers { { x { { -36626, 10, -4 }, { 49753, 10, -4 }, { 2339, 10, -4 }, { -7532, 10, -4 }, { 78806, 10, -4 }, { 58777, 10, -4 }, { -36147, 10, -4 }, { -14423, 10, -4 }, { -28555, 10, -4 }, { 8248, 10, -4 }, { -6442, 10, -4 }, { -7043, 10, -4 }, { -51781, 10, -4 }, { -49498, 10, -4 }, { 15279, 10, -4 }, { 15165, 10, -4 }, { 36143, 10, -4 }, { 29227, 10, -4 }, { 29113, 10, -4 }, { -64755, 10, -4 }, { -60612, 10, -4 }, { 56126, 10, -4 }, { -75577, 10, -4 }, { -73555, 10, -4 }, { -4381, 10, -4 }, { 69671, 10, -4 }, { 6828, 10, -3 }, { -1073, 10, -3 }, { 2393, 10, -4 }, { -13322, 10, -4 }, { 10032, 10, -4 }, { 9818, 10, -4 }, { 34652, 10, -4 }, { 34106, 10, -4 }, { -6641, 10, -3 }, { -59147, 10, -4 }, { 50186, 10, -4 }, { 57513, 10, -4 }, { -85704, 10, -4 }, { -82095, 10, -4 }, { 74937, 10, -4 }, { 75706, 10, -4 }, { 4208, 10, -4 }, { 77823, 10, -4 } }, y { { -17091, 10, -4 }, { -11423, 10, -4 }, { 30976, 10, -4 }, { 21413, 10, -4 }, { 13728, 10, -4 }, { 16885, 10, -4 }, { 8696, 10, -4 }, { -2057, 10, -4 }, { -2012, 10, -4 }, { -11726, 10, -4 }, { -11851, 10, -4 }, { 9399, 10, -4 }, { -8868, 10, -4 }, { 4925, 10, -4 }, { -565, 10, -3 }, { -17696, 10, -4 }, { -11519, 10, -4 }, { -5547, 10, -4 }, { -17593, 10, -4 }, { -14237, 10, -4 }, { 13632, 10, -4 }, { -11353, 10, -4 }, { -5401, 10, -4 }, { 8355, 10, -4 }, { 2094, 10, -3 }, { -4596, 10, -4 }, { 9672, 10, -4 }, { -20259, 10, -4 }, { 6235, 10, -4 }, { 13124, 10, -4 }, { -978, 10, -4 }, { -22524, 10, -4 }, { -8, 10, -2 }, { -22589, 10, -4 }, { -24966, 10, -4 }, { 24395, 10, -4 }, { -591, 10, -3 }, { -21696, 10, -4 }, { -9349, 10, -4 }, { 15074, 10, -4 }, { -4611, 10, -4 }, { -10018, 10, -4 }, { 38449, 10, -4 }, { 2303, 10, -3 } }, z { { 1114, 10, -4 }, { -3853, 10, -4 }, { 5304, 10, -4 }, { -12757, 10, -4 }, { -4509, 10, -4 }, { 5764, 10, -4 }, { 1312, 10, -4 }, { 1308, 10, -4 }, { 1258, 10, -4 }, { -425, 10, -3 }, { -4402, 10, -4 }, { 8522, 10, -4 }, { 1123, 10, -4 }, { 1235, 10, -4 }, { -14653, 10, -4 }, { 629, 10, -3 }, { -3979, 10, -4 }, { -14518, 10, -4 }, { 6425, 10, -4 }, { 1038, 10, -4 }, { 1262, 10, -4 }, { 8914, 10, -4 }, { 1067, 10, -4 }, { 1178, 10, -4 }, { -946, 10, -4 }, { 773, 10, -3 }, { 3023, 10, -4 }, { -9787, 10, -4 }, { 13048, 10, -4 }, { 16716, 10, -4 }, { -22951, 10, -4 }, { 14435, 10, -4 }, { -22648, 10, -4 }, { 14673, 10, -4 }, { 951, 10, -4 }, { 1349, 10, -4 }, { 16374, 10, -4 }, { 12262, 10, -4 }, { 1003, 10, -4 }, { 12, 10, -2 }, { 1732, 10, -3 }, { 356, 10, -4 }, { -768, 10, -4 }, { -7465, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035256A400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 727494, 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 { 56012, 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 { "10 15 18409449197704844570", "10165383 225 16774077380483564142", "11315181 36 18202003219034426275", "12166972 35 17748830692024993796", "12236239 1 18186804647411502639", "12516196 113 18413390912936566131", "13533116 47 17677045734153794306", "13899415 154 17132113550205144512", "13914758 101 15864065438517880309", "14251764 18 18408885152740198775", "14394314 77 18261674779719609137", "1454969 45 18272930531154254822", "14849402 71 18335985379824354516", "15183329 4 8935003694096492078", "15461852 350 17132104755082825885", "15849732 13 18060699490147810095", "20511986 3 18113890538231706851", "21033648 29 16701162081603238939", "21130935 74 18186802439640421443", "22224240 67 17676486151132959826", "23559900 14 18412821418054197369", "24771293 8 18343306950697394161", "3004659 81 18114189588072311127", "335352 9 18411696574973086053", "3411729 13 18270956980886979721", "34797466 226 17203336615102375228", "4073 2 18187368761222271810", "4325135 7 18131070437722694306", "5758199 1 18113338617754431858", "59682541 35 18334857251192793888" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52517, 10, -2 }, { 2124, 10, -2 }, { 228, 10, -2 }, { 98, 10, -2 }, { 469, 10, -2 }, { 119, 10, -2 }, { -22, 10, -2 }, { 212, 10, -2 }, { 308, 10, -2 }, { 54, 10, -2 }, { 14, 10, -2 }, { 87, 10, -2 }, { -4, 10, -2 }, { -6, 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 { 1120191, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2923, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 16, 12, 20, 23, 6, 15, 19, 14, 21, 5, 4, 8, 11, 17, 10, 13, 9, 3, 2, 22, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 0.03", "11 -0.18", "12 0.2", "13 0.04", "14 0.23", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "23 -0.15", "24 -0.15", "25 0.66", "26 0.06", "27 0.66", "28 0.15", "3 -0.65", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.15", "4 -0.57", "40 0.15", "43 0.5", "44 0.5", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.09", "9 0.33" } }, { 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 { 8, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 3 4 25 anion", "3 5 6 27 anion", "5 1 7 9 13 14 rings", "6 10 15 16 17 18 19 rings", "6 13 14 20 21 23 24 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }