PC-Compounds ::= { { id { id cid 70311771 }, 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, 57, 58, 59, 60, 61 }, element { o, o, o, o, o, 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 11, 18, 10, 19, 20, 25, 28, 26, 29, 10, 13, 16, 17, 20, 9, 10, 11, 32, 12, 33, 34, 14, 15, 35, 17, 36, 37, 15, 38, 39, 40, 41, 42, 19, 22, 43, 44, 45, 21, 23, 24, 47, 48, 49, 25, 46, 27, 50, 26, 27, 51, 30, 52, 53, 31, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 32, 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, 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, 57, 58, 59, 60, 61 }, conformers { { x { { 19795, 10, -4 }, { 48351, 10, -4 }, { -1843, 10, -4 }, { -39972, 10, -4 }, { -56831, 10, -4 }, { 39195, 10, -4 }, { 6152, 10, -4 }, { 32714, 10, -4 }, { 40434, 10, -4 }, { 40804, 10, -4 }, { 29657, 10, -4 }, { 48349, 10, -4 }, { 30138, 10, -4 }, { 36041, 10, -4 }, { 46272, 10, -4 }, { 46433, 10, -4 }, { 1621, 10, -3 }, { 7125, 10, -4 }, { 11399, 10, -4 }, { -4225, 10, -4 }, { -1774, 10, -3 }, { -3367, 10, -4 }, { -22405, 10, -4 }, { -26202, 10, -4 }, { -35531, 10, -4 }, { -43992, 10, -4 }, { -39326, 10, -4 }, { -3309, 10, -3 }, { -60577, 10, -4 }, { -42743, 10, -4 }, { -71228, 10, -4 }, { 23144, 10, -4 }, { 3333, 10, -3 }, { 47289, 10, -4 }, { 55882, 10, -4 }, { 34003, 10, -4 }, { 29968, 10, -4 }, { 3373, 10, -3 }, { 52051, 10, -4 }, { 39323, 10, -4 }, { 53014, 10, -4 }, { 52513, 10, -4 }, { 6998, 10, -4 }, { 4628, 10, -4 }, { 15553, 10, -4 }, { -15884, 10, -4 }, { -3436, 10, -4 }, { -1192, 10, -4 }, { -13326, 10, -4 }, { -22869, 10, -4 }, { -45822, 10, -4 }, { -29017, 10, -4 }, { -24827, 10, -4 }, { -64506, 10, -4 }, { -51961, 10, -4 }, { -4698, 10, -3 }, { -51136, 10, -4 }, { -37752, 10, -4 }, { -74433, 10, -4 }, { -79946, 10, -4 }, { -67464, 10, -4 } }, y { { -13836, 10, -4 }, { 815, 10, -4 }, { 32043, 10, -4 }, { -10351, 10, -4 }, { 155, 10, -3 }, { 16689, 10, -4 }, { 13425, 10, -4 }, { -7054, 10, -4 }, { -12801, 10, -4 }, { 3758, 10, -4 }, { -17105, 10, -4 }, { -25233, 10, -4 }, { 19728, 10, -4 }, { -28895, 10, -4 }, { -32492, 10, -4 }, { 28105, 10, -4 }, { 22642, 10, -4 }, { -18103, 10, -4 }, { 33962, 10, -4 }, { 19522, 10, -4 }, { 14877, 10, -4 }, { -14333, 10, -4 }, { 4399, 10, -4 }, { 20847, 10, -4 }, { -109, 10, -4 }, { 5861, 10, -4 }, { 16339, 10, -4 }, { -22795, 10, -4 }, { -3389, 10, -4 }, { -34056, 10, -4 }, { -14008, 10, -4 }, { -3403, 10, -4 }, { -15293, 10, -4 }, { -531, 10, -3 }, { -28383, 10, -4 }, { 28482, 10, -4 }, { 11656, 10, -4 }, { -36026, 10, -4 }, { -41466, 10, -4 }, { 35464, 10, -4 }, { 25001, 10, -4 }, { 32577, 10, -4 }, { -2899, 10, -3 }, { -13365, 10, -4 }, { 43462, 10, -4 }, { -235, 10, -4 }, { -3506, 10, -4 }, { -19006, 10, -4 }, { -17458, 10, -4 }, { 28987, 10, -4 }, { 21125, 10, -4 }, { -24152, 10, -4 }, { -22944, 10, -4 }, { 4902, 10, -4 }, { -7744, 10, -4 }, { -32914, 10, -4 }, { -33926, 10, -4 }, { -43765, 10, -4 }, { -17934, 10, -4 }, { -9923, 10, -4 }, { -22288, 10, -4 } }, z { { -1703, 10, -3 }, { -13024, 10, -4 }, { -1111, 10, -4 }, { 16561, 10, -4 }, { -2062, 10, -4 }, { 1275, 10, -4 }, { 8934, 10, -4 }, { 2856, 10, -4 }, { 14921, 10, -4 }, { -3716, 10, -4 }, { -7933, 10, -4 }, { 11852, 10, -4 }, { 12325, 10, -4 }, { -8725, 10, -4 }, { 782, 10, -4 }, { -4174, 10, -4 }, { 7535, 10, -4 }, { -12428, 10, -4 }, { 1441, 10, -4 }, { 3666, 10, -4 }, { 2221, 10, -4 }, { -22668, 10, -4 }, { 10159, 10, -4 }, { -7125, 10, -4 }, { 8754, 10, -4 }, { -592, 10, -4 }, { -8532, 10, -4 }, { 15456, 10, -4 }, { -14908, 10, -4 }, { 18483, 10, -4 }, { -13194, 10, -4 }, { 6469, 10, -4 }, { 22908, 10, -4 }, { 19071, 10, -4 }, { 19009, 10, -4 }, { 17698, 10, -4 }, { 1969, 10, -3 }, { -16566, 10, -4 }, { -113, 10, -3 }, { -8004, 10, -4 }, { -12333, 10, -4 }, { 3743, 10, -4 }, { -11065, 10, -4 }, { -2866, 10, -4 }, { -1566, 10, -4 }, { 17532, 10, -4 }, { -24309, 10, -4 }, { -32329, 10, -4 }, { -19397, 10, -4 }, { -13515, 10, -4 }, { -1581, 10, -3 }, { 5357, 10, -4 }, { 22645, 10, -4 }, { -20891, 10, -4 }, { -20122, 10, -4 }, { 28516, 10, -4 }, { 11452, 10, -4 }, { 17842, 10, -4 }, { -22884, 10, -4 }, { -7976, 10, -4 }, { -7096, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0430DF5B00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 775694, 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 { 35528, 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 { "11828532 37 18041003977252093579", "11963148 33 18195515120566880287", "12645989 146 18128820733379400838", "1361 2 18271520987686711367", "14004853 49 17620191374428297225", "14117953 113 17771341968148001965", "14910302 57 17894903010450429693", "15119646 104 17989203759974452765", "15183329 4 12685093645056052807", "15392192 29 18052838965430407666", "20721686 56 18413388718366773846", "21033650 10 16588872239559480228", "23559900 14 18186525392705498056", "23572383 38 18408598175778578475", "25222932 49 18267876162333115422", "4015057 19 18411694392528475393", "463206 1 17987506178060560735", "5309563 4 18272090470069638100", "6287921 2 16485586316374219831" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59866, 10, -2 }, { 1403, 10, -2 }, { 436, 10, -2 }, { 173, 10, -2 }, { 127, 10, -1 }, { 5, 10, -2 }, { -13, 10, -2 }, { 717, 10, -2 }, { -168, 10, -2 }, { -32, 10, -1 }, { 74, 10, -2 }, { 92, 10, -2 }, { 124, 10, -2 }, { 123, 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 { 1259811, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3364, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 7, 60, 14, 107, 97, 140, 31, 36, 135, 122, 87, 131, 91, 130, 41, 16, 21, 117, 98, 116, 100, 48, 103, 29, 59, 46, 121, 76, 52, 118, 141, 109, 40, 37, 113, 137, 44, 73, 101, 127, 9, 96, 105, 133, 84, 68, 134, 28, 57, 19, 69, 6, 34, 99, 20, 50, 64, 67, 128, 3, 24, 95, 58, 94, 90, 13, 39, 86, 22, 138, 42, 79, 45, 65, 54, 123, 108, 10, 49, 35, 27, 136, 53, 62, 112, 33, 129, 30, 72, 38, 82, 18, 17, 4, 81, 75, 51, 114, 85, 26, 11, 89, 110, 55, 125, 111, 1, 77, 32, 124, 15, 47, 104, 23, 83, 142, 25, 43, 115, 102, 2, 74, 63, 139, 70, 106, 126, 5, 66, 12, 119, 88, 92, 93, 61, 120, 80, 56, 71, 132, 8, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.36", "10 0.57", "11 -0.06", "12 -0.29", "13 0.48", "14 -0.15", "15 -0.15", "16 0.3", "17 0.05", "18 0.28", "19 -0.01", "2 -0.57", "20 0.43", "21 0.05", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 -0.15", "28 0.28", "29 0.28", "3 -0.28", "35 0.15", "38 0.15", "39 0.15", "4 -0.36", "45 0.15", "46 0.15", "5 -0.36", "50 0.15", "51 0.15", "6 -0.66", "7 -0.57", "8 0.2", "9 0.14" } }, { 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 { 114, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "5 3 7 17 19 20 rings", "6 21 23 24 25 26 27 rings", "6 8 9 11 12 14 15 rings" } } }, count { heavy-atom 31, 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 } } }