PC-Compounds ::= { { id { id cid 56642846 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, 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, h, h, h, h }, charge { { aid 4, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 13, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 10, 15, 14, 22, 9, 9, 7, 12, 14, 18, 36, 12, 13, 25, 28, 13, 14, 17, 15, 19, 37, 38, 18, 21, 22, 23, 39, 40, 24, 41, 21, 26, 27, 42, 25, 24, 43, 44, 26, 45, 46, 47, 48, 29, 32, 30, 31, 33, 49, 34, 50, 51, 52, 53, 35, 54, 35, 55, 56 }, order { single, single, double, double, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop -1, lbottom 1, right 28, rtop 29, rbottom 32, parity same, type planar }, planar { left 16, ltop 21, lbottom 22, right 18, rtop 7, rbottom 40, parity same, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 5966, 10, -4 }, { 33628, 10, -4 }, { -6039, 10, -4 }, { -42664, 10, -4 }, { -26129, 10, -4 }, { 23991, 10, -4 }, { 11355, 10, -4 }, { 36911, 10, -4 }, { -31991, 10, -4 }, { -7465, 10, -4 }, { 47853, 10, -4 }, { 25355, 10, -4 }, { 48444, 10, -4 }, { 34567, 10, -4 }, { 12854, 10, -4 }, { -7288, 10, -4 }, { 5953, 10, -3 }, { 4893, 10, -4 }, { 60996, 10, -4 }, { -27943, 10, -4 }, { -15683, 10, -4 }, { -12415, 10, -4 }, { 71945, 10, -4 }, { 72682, 10, -4 }, { -25992, 10, -4 }, { -33221, 10, -4 }, { -3676, 10, -3 }, { -14461, 10, -4 }, { -28872, 10, -4 }, { -35083, 10, -4 }, { -36168, 10, -4 }, { -864, 10, -3 }, { -48592, 10, -4 }, { -49676, 10, -4 }, { -55888, 10, -4 }, { 7145, 10, -4 }, { 15462, 10, -4 }, { 6874, 10, -4 }, { 59153, 10, -4 }, { 10829, 10, -4 }, { 61753, 10, -4 }, { -11985, 10, -4 }, { 81056, 10, -4 }, { 82367, 10, -4 }, { -43153, 10, -4 }, { -46151, 10, -4 }, { -32012, 10, -4 }, { -39104, 10, -4 }, { -29619, 10, -4 }, { -31564, 10, -4 }, { -2934, 10, -4 }, { -2007, 10, -4 }, { -16384, 10, -4 }, { -53419, 10, -4 }, { -55364, 10, -4 }, { -66404, 10, -4 } }, y { { 22056, 10, -4 }, { -14555, 10, -4 }, { -35397, 10, -4 }, { -43207, 10, -4 }, { -56336, 10, -4 }, { 219, 10, -4 }, { -3537, 10, -4 }, { 13827, 10, -4 }, { -45419, 10, -4 }, { 23629, 10, -4 }, { -1554, 10, -4 }, { 9762, 10, -4 }, { 8187, 10, -4 }, { -6068, 10, -4 }, { 15649, 10, -4 }, { -18502, 10, -4 }, { -6931, 10, -4 }, { -13759, 10, -4 }, { 12453, 10, -4 }, { -17793, 10, -4 }, { -12915, 10, -4 }, { -30057, 10, -4 }, { -2557, 10, -4 }, { 7114, 10, -4 }, { -3456, 10, -3 }, { -28972, 10, -4 }, { -12176, 10, -4 }, { 29511, 10, -4 }, { 32177, 10, -4 }, { 43236, 10, -4 }, { 23604, 10, -4 }, { 33913, 10, -4 }, { 45722, 10, -4 }, { 26089, 10, -4 }, { 37149, 10, -4 }, { 1719, 10, -4 }, { 22993, 10, -4 }, { 7686, 10, -4 }, { -14473, 10, -4 }, { -18261, 10, -4 }, { 19988, 10, -4 }, { -4552, 10, -4 }, { -6689, 10, -4 }, { 10506, 10, -4 }, { -32534, 10, -4 }, { -8494, 10, -4 }, { -3806, 10, -4 }, { -19841, 10, -4 }, { 50221, 10, -4 }, { 14877, 10, -4 }, { 4313, 10, -3 }, { 2616, 10, -3 }, { 35555, 10, -4 }, { 54361, 10, -4 }, { 19403, 10, -4 }, { 39088, 10, -4 } }, z { { 3366, 10, -4 }, { -17349, 10, -4 }, { 143, 10, -2 }, { 14338, 10, -4 }, { 8068, 10, -4 }, { -2096, 10, -4 }, { -6057, 10, -4 }, { 12063, 10, -4 }, { 843, 10, -3 }, { 7156, 10, -4 }, { -3805, 10, -4 }, { 7795, 10, -4 }, { 6282, 10, -4 }, { -8551, 10, -4 }, { 13828, 10, -4 }, { -2789, 10, -4 }, { -9306, 10, -4 }, { -5, 10, -3 }, { 10761, 10, -4 }, { -15899, 10, -4 }, { -13249, 10, -4 }, { 5309, 10, -4 }, { -4716, 10, -4 }, { 5295, 10, -4 }, { 152, 10, -3 }, { -8234, 10, -4 }, { -26633, 10, -4 }, { -2087, 10, -4 }, { 517, 10, -4 }, { -5288, 10, -4 }, { 8751, 10, -4 }, { -15375, 10, -4 }, { -2857, 10, -4 }, { 11183, 10, -4 }, { 5379, 10, -4 }, { -13608, 10, -4 }, { 2152, 10, -3 }, { 18399, 10, -4 }, { -17114, 10, -4 }, { 7865, 10, -4 }, { 18565, 10, -4 }, { -19096, 10, -4 }, { -8945, 10, -4 }, { 8855, 10, -4 }, { -10838, 10, -4 }, { -22362, 10, -4 }, { -31866, 10, -4 }, { -34097, 10, -4 }, { -11559, 10, -4 }, { 13307, 10, -4 }, { -13934, 10, -4 }, { -19329, 10, -4 }, { -22907, 10, -4 }, { -7333, 10, -4 }, { 17578, 10, -4 }, { 7278, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03604D1E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1044069, 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 { 55934, 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 { "10050765 1 18338518655685726520", "10074138 170 18265593468697974361", "10190206 1 18338503192758430292", "10815517 723 18412265073470456625", "1100329 8 17907289962700017618", "11007060 377 18200867401289201729", "11014199 57 18121221145462411577", "11136131 41 17971752169257853315", "11578080 2 16198993220589965602", "11991303 11 18336554819699778364", "12293681 4 18266168607937717591", "13540713 4 18130786790073112168", "14004853 49 18049144584685965721", "140371 6 18265610068635861925", "14068700 686 18197493146733611288", "14866123 147 18411134723307640931", "15064986 266 18412830205425584980", "15347591 1 18410294732128943536", "15361156 5 18199462341186857948", "15927050 60 18340201869525303699", "16114785 44 18413110537735636623", "16993438 75 18272926133165876887", "18365409 1 18412260615305577277", "19301676 85 17337047992746031078", "19319366 153 17979348669002061061", "21133410 62 18190727658667377453", "21236236 1 18273490182889485780", "21360443 126 18412540981858965060", "21772528 278 18269562637250882517", "23559900 14 17392185618217079455", "23845131 108 18191587446183492219", "3418910 222 17972319788025672876", "4015057 19 17619610824537732015", "4058900 60 17909835340518590209", "4073 2 18342453743265672840", "4403749 210 18261671480779173925", "469060 322 17894628120033267397", "508706 21 18341888614845791888", "5171179 24 17559093583546936592", "59520757 100 18335143072660596649", "59755656 520 18267016172494276444", "6669772 16 18055636114247221694", "9658208 31 18267034868628873046" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66603, 10, -2 }, { 1464, 10, -2 }, { 722, 10, -2 }, { 157, 10, -2 }, { 2311, 10, -2 }, { 559, 10, -2 }, { 53, 10, -2 }, { -966, 10, -2 }, { -63, 10, -2 }, { -1651, 10, -2 }, { -194, 10, -2 }, { -85, 10, -2 }, { 7, 10, -1 }, { 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 { 1451157, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 358, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 66, 85, 106, 10, 28, 51, 120, 118, 91, 78, 96, 116, 30, 27, 124, 75, 114, 36, 109, 64, 110, 89, 57, 102, 54, 47, 126, 83, 122, 8, 50, 108, 90, 69, 113, 107, 119, 40, 111, 76, 88, 86, 74, 21, 39, 121, 32, 37, 117, 112, 99, 123, 12, 79, 72, 56, 34, 58, 35, 71, 115, 44, 103, 105, 41, 67, 17, 94, 125, 31, 73, 18, 23, 127, 65, 25, 2, 97, 19, 101, 24, 6, 84, 70, 49, 62, 98, 59, 82, 93, 42, 92, 29, 104, 77, 100, 55, 11, 7, 53, 68, 16, 33, 45, 14, 87, 95, 48, 52, 61, 43, 60, 46, 26, 63, 80, 22, 38, 3, 9, 20, 15, 4, 5, 13, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.22", "10 -0.51", "11 0.09", "12 0.45", "13 0.18", "14 0.54", "15 0.34", "16 0.01", "17 -0.15", "18 -0.05", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.15", "22 0.54", "23 -0.15", "24 -0.15", "25 0.22", "26 -0.15", "27 0.14", "28 0.3", "29 0.09", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.06", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.4", "39 0.15", "4 -0.52", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.52", "50 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.1", "7 -0.52", "8 -0.63", "9 0.84" } }, { 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 { "11", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 7 donor", "6 11 13 17 19 23 24 rings", "6 16 20 21 22 25 26 rings", "6 29 30 31 33 34 35 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 30 } } }