PC-Compounds ::= { { id { id cid 69644472 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20 }, aid2 { 5, 7, 9, 20, 21, 37, 21, 6, 10, 9, 13, 8, 22, 23, 14, 15, 11, 12, 24, 12, 25, 26, 19, 27, 16, 28, 17, 29, 18, 30, 18, 31, 32, 21, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 6, lbottom 27, right 19, rtop 21, rbottom 33, parity any, 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 }, conformers { { x { { 3197, 10, -4 }, { -39141, 10, -4 }, { 3917, 10, -4 }, { -571, 10, -4 }, { -9987, 10, -4 }, { -17801, 10, -4 }, { 12595, 10, -4 }, { 25584, 10, -4 }, { -31256, 10, -4 }, { -1563, 10, -3 }, { -36898, 10, -4 }, { -29084, 10, -4 }, { -11899, 10, -4 }, { 2796, 10, -3 }, { 35283, 10, -4 }, { 40034, 10, -4 }, { 47359, 10, -4 }, { 49733, 10, -4 }, { -6473, 10, -4 }, { -46032, 10, -4 }, { -892, 10, -4 }, { 8938, 10, -4 }, { 1407, 10, -3 }, { -9708, 10, -4 }, { -4737, 10, -3 }, { -33482, 10, -4 }, { -12359, 10, -4 }, { 20466, 10, -4 }, { 33542, 10, -4 }, { 4188, 10, -3 }, { 54909, 10, -4 }, { 59132, 10, -4 }, { -6077, 10, -4 }, { -51462, 10, -4 }, { -39031, 10, -4 }, { -53252, 10, -4 }, { 7763, 10, -4 } }, y { { -1135, 10, -3 }, { 5257, 10, -4 }, { 36998, 10, -4 }, { 36636, 10, -4 }, { -13142, 10, -4 }, { -2658, 10, -4 }, { -19336, 10, -4 }, { -11891, 10, -4 }, { -4794, 10, -4 }, { -25763, 10, -4 }, { -17416, 10, -4 }, { -279, 10, -2 }, { 10547, 10, -4 }, { -3448, 10, -4 }, { -13414, 10, -4 }, { 3473, 10, -4 }, { -6493, 10, -4 }, { 1953, 10, -4 }, { 18135, 10, -4 }, { 13195, 10, -4 }, { 31411, 10, -4 }, { -21751, 10, -4 }, { -28817, 10, -4 }, { -34013, 10, -4 }, { -19162, 10, -4 }, { -37721, 10, -4 }, { 1427, 10, -3 }, { -2156, 10, -4 }, { -19946, 10, -4 }, { 10056, 10, -4 }, { -7673, 10, -4 }, { 7346, 10, -4 }, { 14735, 10, -4 }, { 21063, 10, -4 }, { 17891, 10, -4 }, { 708, 10, -3 }, { 45876, 10, -4 } }, z { { 6612, 10, -4 }, { -9022, 10, -4 }, { 14649, 10, -4 }, { -7714, 10, -4 }, { 3608, 10, -4 }, { -1252, 10, -4 }, { -54, 10, -3 }, { -1548, 10, -4 }, { -425, 10, -3 }, { 547, 10, -3 }, { -2388, 10, -4 }, { 2469, 10, -4 }, { -319, 10, -3 }, { -12395, 10, -4 }, { 8361, 10, -4 }, { -13333, 10, -4 }, { 7423, 10, -4 }, { -3422, 10, -4 }, { 6552, 10, -4 }, { 611, 10, -4 }, { 3298, 10, -4 }, { -10614, 10, -4 }, { 4774, 10, -4 }, { 9334, 10, -4 }, { -4704, 10, -4 }, { 3936, 10, -4 }, { -13401, 10, -4 }, { -2016, 10, -3 }, { 1687, 10, -3 }, { -21772, 10, -4 }, { 1514, 10, -3 }, { -415, 10, -3 }, { 1685, 10, -3 }, { -4697, 10, -4 }, { 7587, 10, -4 }, { 6115, 10, -4 }, { 1303, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0426B0B800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 765941, 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 { 35578, 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 { "10498660 4 18411144636493093182", "1100329 8 18412268333182297233", "11112241 14 16770681134598822480", "12166972 35 17822577204711409542", "12403814 3 17385723569732245191", "12553582 1 18339938051121652016", "12788726 201 18268998591822077664", "13402501 40 18199740522583327880", "14790565 3 18123473778690526817", "14955137 171 18196680478480052939", "15006816 218 17763459921470570680", "17818456 19 18192419780575646682", "20510252 161 18195242217790289576", "20642791 105 17684911527946930552", "20715895 44 17753316583323303253", "20905425 154 17691138448963116414", "22182313 1 17755281707471982951", "23402539 116 18341041961049575670", "23419403 2 17974541874500308140", "23557571 272 18201438009321538920", "23558518 356 17619913859758897443", "23559900 14 18194390328824000181", "350125 39 18335425699379508911", "3680242 22 18334578988614237312", "4340502 62 16371299809888011475", "5104073 3 18113335323498516722", "532947 4 17983004845738728544", "81228 2 18198921209461363656" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40869, 10, -2 }, { 887, 10, -2 }, { 379, 10, -2 }, { 105, 10, -2 }, { 492, 10, -2 }, { 35, 10, -1 }, { -4, 10, -2 }, { -221, 10, -2 }, { -125, 10, -2 }, { -205, 10, -2 }, { 97, 10, -2 }, { 65, 10, -2 }, { 32, 10, -2 }, { -15, 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 { 868116, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2278, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 39, 33, 50, 32, 57, 4, 40, 38, 27, 42, 46, 35, 29, 37, 10, 15, 34, 30, 16, 14, 7, 44, 20, 55, 45, 28, 36, 9, 49, 47, 24, 26, 3, 19, 54, 8, 13, 31, 11, 18, 6, 52, 21, 43, 56, 25, 17, 51, 48, 23, 41, 2, 12, 22, 53, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.36", "20 0.28", "21 0.71", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "37 0.5", "4 -0.57", "5 0.08", "6 0.03", "7 0.42", "8 -0.14", "9 0.08" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 21 anion", "6 5 6 9 10 11 12 rings", "6 8 14 15 16 17 18 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }