PC-Compounds ::= { { id { id cid 3246905 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 6, 11, 45, 24, 56, 24, 6, 7, 25, 8, 26, 9, 27, 28, 10, 29, 12, 30, 11, 31, 15, 32, 13, 33, 14, 34, 35, 16, 36, 37, 18, 38, 39, 17, 40, 41, 21, 42, 43, 19, 44, 20, 46, 22, 47, 48, 49, 50, 51, 23, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 15, below 32, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 29, right 10, rtop 11, rbottom 31, parity any, type planar }, planar { left 9, ltop 7, lbottom 30, right 12, rtop 13, rbottom 33, parity any, type planar }, planar { left 18, ltop 15, lbottom 44, right 19, rtop 20, rbottom 46, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -49, 10, -4 }, { 551, 10, -4 }, { 33863, 10, -4 }, { 38733, 10, -4 }, { -5708, 10, -4 }, { -5961, 10, -4 }, { -17716, 10, -4 }, { 209, 10, -3 }, { -26247, 10, -4 }, { -1241, 10, -4 }, { 7348, 10, -4 }, { -38898, 10, -4 }, { -47359, 10, -4 }, { -51343, 10, -4 }, { 9642, 10, -4 }, { -39301, 10, -4 }, { -43731, 10, -4 }, { 16424, 10, -4 }, { 28403, 10, -4 }, { 35176, 10, -4 }, { -31805, 10, -4 }, { 48793, 10, -4 }, { 48381, 10, -4 }, { 39954, 10, -4 }, { 1176, 10, -4 }, { -1538, 10, -3 }, { -23851, 10, -4 }, { -14439, 10, -4 }, { 11825, 10, -4 }, { -21638, 10, -4 }, { -11012, 10, -4 }, { 16976, 10, -4 }, { -43515, 10, -4 }, { -56446, 10, -4 }, { -42196, 10, -4 }, { -57854, 10, -4 }, { -5728, 10, -3 }, { 96, 10, -4 }, { 15487, 10, -4 }, { -33511, 10, -4 }, { -32659, 10, -4 }, { -49722, 10, -4 }, { -50097, 10, -4 }, { 11122, 10, -4 }, { -578, 10, -4 }, { 33731, 10, -4 }, { 36676, 10, -4 }, { 28733, 10, -4 }, { -25649, 10, -4 }, { -25541, 10, -4 }, { -35212, 10, -4 }, { 55632, 10, -4 }, { 53079, 10, -4 }, { 58514, 10, -4 }, { 4456, 10, -3 }, { 28373, 10, -4 } }, y { { 28945, 10, -4 }, { -30498, 10, -4 }, { 15752, 10, -4 }, { 21338, 10, -4 }, { 23793, 10, -4 }, { 15903, 10, -4 }, { 3106, 10, -3 }, { 3595, 10, -4 }, { 23473, 10, -4 }, { -8699, 10, -4 }, { -20997, 10, -4 }, { 19694, 10, -4 }, { 12239, 10, -4 }, { -1729, 10, -4 }, { -27236, 10, -4 }, { -10838, 10, -4 }, { -24551, 10, -4 }, { -17582, 10, -4 }, { -19779, 10, -4 }, { -10062, 10, -4 }, { -335, 10, -2 }, { -5332, 10, -4 }, { 1254, 10, -4 }, { 13759, 10, -4 }, { 21134, 10, -4 }, { 15226, 10, -4 }, { 34255, 10, -4 }, { 40307, 10, -4 }, { 4806, 10, -4 }, { 21087, 10, -4 }, { -9993, 10, -4 }, { -18754, 10, -4 }, { 22101, 10, -4 }, { 18088, 10, -4 }, { 1136, 10, -3 }, { -6348, 10, -4 }, { -817, 10, -4 }, { -30368, 10, -4 }, { -36454, 10, -4 }, { -12005, 10, -4 }, { -6307, 10, -4 }, { -23409, 10, -4 }, { -29408, 10, -4 }, { -8414, 10, -4 }, { -26504, 10, -4 }, { -28999, 10, -4 }, { -15008, 10, -4 }, { -1413, 10, -4 }, { -29284, 10, -4 }, { -34808, 10, -4 }, { -43383, 10, -4 }, { -13903, 10, -4 }, { 1653, 10, -4 }, { 4083, 10, -4 }, { -5801, 10, -4 }, { 23882, 10, -4 } }, z { { -17952, 10, -4 }, { -2453, 10, -3 }, { -9507, 10, -4 }, { 11978, 10, -4 }, { -5834, 10, -4 }, { -18601, 10, -4 }, { -1091, 10, -4 }, { -19453, 10, -4 }, { 878, 10, -3 }, { -15215, 10, -4 }, { -1631, 10, -3 }, { 6432, 10, -4 }, { 16343, 10, -4 }, { 11472, 10, -4 }, { -2486, 10, -4 }, { 8889, 10, -4 }, { 3782, 10, -4 }, { 6838, 10, -4 }, { 12456, 10, -4 }, { 21674, 10, -4 }, { 801, 10, -4 }, { 16437, 10, -4 }, { 2655, 10, -4 }, { 2442, 10, -4 }, { 2085, 10, -4 }, { -23951, 10, -4 }, { -9618, 10, -4 }, { 3822, 10, -4 }, { -24158, 10, -4 }, { 18335, 10, -4 }, { -10616, 10, -4 }, { -21056, 10, -4 }, { -3111, 10, -4 }, { 18203, 10, -4 }, { 25982, 10, -4 }, { 18995, 10, -4 }, { 2287, 10, -4 }, { 193, 10, -3 }, { -363, 10, -3 }, { 1813, 10, -3 }, { 1448, 10, -4 }, { -5327, 10, -4 }, { 11269, 10, -4 }, { 9297, 10, -4 }, { -33328, 10, -4 }, { 10266, 10, -4 }, { 31349, 10, -4 }, { 23641, 10, -4 }, { -7194, 10, -4 }, { 9681, 10, -4 }, { -2441, 10, -4 }, { 15972, 10, -4 }, { 23733, 10, -4 }, { -404, 10, -4 }, { -4803, 10, -4 }, { -9515, 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 "00318B3900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 102282, 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 { 4573, 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 { "11756154 5 17109865753179169018", "12422481 6 18411699855078087866", "12633257 1 18192428558929000489", "128238 76 18335143115499480080", "12839892 36 18342466953957431997", "13642711 20 16558746814911476850", "13828863 39 17703498926601587001", "14081887 123 18340497664254924805", "14251757 17 11743544509944976000", "17980427 23 18341894156008348575", "20465049 17 8718826492772727015", "23559900 14 17839760166118849285", "328310 18 13900182739239993554", "3459 110 18261384499489930816", "392239 28 17968367996636325930", "49207404 50 18127969694119556172", "5312544 6 17969233402587421076", "581034 39 17846218899094503759" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1049, 10, -2 }, { 443, 10, -2 }, { 22, 10, -1 }, { 33, 10, -2 }, { 52, 10, -2 }, { -71, 10, -2 }, { -11, 10, -2 }, { 809, 10, -2 }, { 259, 10, -2 }, { -111, 10, -2 }, { -79, 10, -2 }, { 33, 10, -2 }, { -66, 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 { 901945, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2865, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 95, 121, 117, 7, 63, 25, 141, 80, 134, 9, 68, 149, 48, 38, 81, 46, 19, 13, 23, 130, 17, 49, 60, 111, 107, 41, 11, 73, 97, 18, 133, 98, 10, 143, 136, 108, 85, 102, 127, 122, 58, 147, 138, 76, 154, 161, 36, 110, 125, 93, 27, 144, 148, 156, 39, 4, 137, 74, 29, 62, 77, 53, 6, 70, 132, 94, 159, 3, 120, 35, 129, 59, 65, 86, 47, 123, 31, 87, 114, 20, 50, 103, 146, 92, 142, 15, 106, 57, 157, 55, 5, 126, 131, 145, 119, 67, 69, 66, 44, 12, 90, 150, 135, 139, 116, 24, 72, 45, 84, 152, 8, 104, 42, 33, 105, 160, 52, 113, 75, 83, 28, 64, 78, 79, 124, 40, 162, 54, 51, 2, 88, 109, 32, 71, 115, 61, 30, 43, 14, 155, 153, 22, 37, 118, 99, 16, 96, 112, 158, 26, 21, 151, 128, 34, 82, 140, 91, 89, 56, 101, 100 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "10 -0.29", "11 0.42", "12 -0.29", "13 0.14", "15 0.14", "18 -0.29", "19 -0.29", "2 -0.68", "20 0.14", "23 0.06", "24 0.66", "25 0.1", "26 0.1", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "33 0.15", "4 -0.57", "44 0.15", "45 0.4", "46 0.15", "5 -0.05", "56 0.5", "6 0.09", "7 0.23", "8 -0.19", "9 -0.29" } }, { 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 { 146, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 19 20 22 23 hydrophobe", "5 12 13 14 16 17 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 1 } } }