PC-Compounds ::= { { id { id cid 45628411 }, 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 }, element { s, o, o, 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, 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, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 21, 21, 23, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 14, 15, 18, 24, 21, 22, 18, 20, 22, 26, 30, 25, 15, 20, 39, 19, 25, 46, 12, 13, 14, 15, 18, 16, 31, 32, 17, 33, 34, 35, 36, 37, 38, 22, 23, 40, 21, 41, 42, 43, 44, 45, 27, 47, 48, 26, 28, 49, 50, 51, 29, 52, 30, 53, 54 }, order { single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, 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, double, single, single } }, stereo { tetrahedral { center 19, above 10, top 22, bottom 23, below 40, 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 }, conformers { { x { { -26276, 10, -4 }, { -11577, 10, -4 }, { 23267, 10, -4 }, { -23498, 10, -4 }, { -2022, 10, -4 }, { 41127, 10, -4 }, { 19414, 10, -4 }, { 26009, 10, -4 }, { -4854, 10, -4 }, { 34896, 10, -4 }, { -38046, 10, -4 }, { -25271, 10, -4 }, { -48184, 10, -4 }, { -39901, 10, -4 }, { -17848, 10, -4 }, { -55525, 10, -4 }, { -51668, 10, -4 }, { -20331, 10, -4 }, { 4335, 10, -3 }, { 1912, 10, -4 }, { 1565, 10, -3 }, { 35963, 10, -4 }, { 5567, 10, -3 }, { -5971, 10, -4 }, { 26811, 10, -4 }, { 18487, 10, -4 }, { 3337, 10, -4 }, { 9519, 10, -4 }, { 4618, 10, -4 }, { 10943, 10, -4 }, { -5565, 10, -3 }, { -43593, 10, -4 }, { -4866, 10, -3 }, { -63026, 10, -4 }, { -60651, 10, -4 }, { -52828, 10, -4 }, { -50924, 10, -4 }, { -60804, 10, -4 }, { -109, 10, -4 }, { 46375, 10, -4 }, { 20605, 10, -4 }, { 14581, 10, -4 }, { 52936, 10, -4 }, { 61185, 10, -4 }, { 62448, 10, -4 }, { 3439, 10, -3 }, { -14038, 10, -4 }, { -414, 10, -4 }, { 7843, 10, -4 }, { 11317, 10, -4 }, { -2071, 10, -4 }, { 6803, 10, -4 }, { -2625, 10, -4 }, { 10532, 10, -4 } }, y { { 19838, 10, -4 }, { 15, 10, -4 }, { 17022, 10, -4 }, { -18652, 10, -4 }, { 34271, 10, -4 }, { 26817, 10, -4 }, { -23298, 10, -4 }, { -143, 10, -2 }, { 16516, 10, -4 }, { -5719, 10, -4 }, { 292, 10, -4 }, { 1527, 10, -4 }, { -9858, 10, -4 }, { 9633, 10, -4 }, { 11769, 10, -4 }, { -6269, 10, -4 }, { 11693, 10, -4 }, { -6752, 10, -4 }, { 4192, 10, -4 }, { 27012, 10, -4 }, { 29007, 10, -4 }, { 17269, 10, -4 }, { 6592, 10, -4 }, { -7163, 10, -4 }, { -14263, 10, -4 }, { -23742, 10, -4 }, { 2018, 10, -4 }, { -33408, 10, -4 }, { -39278, 10, -4 }, { -32783, 10, -4 }, { -11013, 10, -4 }, { -19753, 10, -4 }, { -5598, 10, -4 }, { -13899, 10, -4 }, { 3365, 10, -4 }, { 3239, 10, -4 }, { 20797, 10, -4 }, { 12511, 10, -4 }, { 1147, 10, -3 }, { 42, 10, -3 }, { 37349, 10, -4 }, { 31238, 10, -4 }, { 10625, 10, -4 }, { -2729, 10, -4 }, { 1377, 10, -3 }, { -6027, 10, -4 }, { -10587, 10, -4 }, { -15825, 10, -4 }, { -3167, 10, -4 }, { 5702, 10, -4 }, { 10806, 10, -4 }, { -35928, 10, -4 }, { -4724, 10, -3 }, { -3368, 10, -3 } }, z { { 15688, 10, -4 }, { -21152, 10, -4 }, { 2042, 10, -4 }, { -14881, 10, -4 }, { 1534, 10, -3 }, { -8613, 10, -4 }, { 19711, 10, -4 }, { -13942, 10, -4 }, { 178, 10, -4 }, { 5688, 10, -4 }, { 3882, 10, -4 }, { -2305, 10, -4 }, { 71, 10, -4 }, { 13834, 10, -4 }, { 3155, 10, -4 }, { -12854, 10, -4 }, { 22575, 10, -4 }, { -13026, 10, -4 }, { -463, 10, -4 }, { 626, 10, -3 }, { 239, 10, -4 }, { -2896, 10, -4 }, { 8125, 10, -4 }, { -32198, 10, -4 }, { -1686, 10, -4 }, { 6161, 10, -4 }, { -39831, 10, -4 }, { 2244, 10, -4 }, { 14153, 10, -4 }, { 24499, 10, -4 }, { 8024, 10, -4 }, { -915, 10, -4 }, { -21353, 10, -4 }, { -15163, 10, -4 }, { -11906, 10, -4 }, { 2944, 10, -3 }, { 28618, 10, -4 }, { 16589, 10, -4 }, { -7272, 10, -4 }, { -10304, 10, -4 }, { 5326, 10, -4 }, { -10437, 10, -4 }, { 17944, 10, -4 }, { 976, 10, -3 }, { 3383, 10, -4 }, { 15835, 10, -4 }, { -3877, 10, -3 }, { -28449, 10, -4 }, { -48338, 10, -4 }, { -33295, 10, -4 }, { -43494, 10, -4 }, { -7908, 10, -4 }, { 15081, 10, -4 }, { 35255, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.01" }, value sval "02B83BFB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 45768, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50748, 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 { "10064457 181 18043819894780208004", "10119406 146 18409737228215470798", "11578080 2 17895750674202777885", "12107698 1 18128826244164429622", "12156800 1 17180018331382539534", "12633257 1 18188761864340125010", "13583140 156 18189623748386428173", "14341114 328 18413670227244157070", "14787075 74 18338797939310672767", "15403338 16 18410566259148981175", "17138139 8 17911503608953093887", "19319366 153 18412826871860894704", "20511986 3 18131056139529217825", "20764821 26 18189907580793639946", "21315764 371 18261121802411509607", "21421861 104 18193004720286532248", "23598288 3 17984405357011159592", "35225 105 17472457659277789679", "392239 28 18336274547335321755", "463206 1 18340770450270164017", "469060 322 17095798944477542127", "9981440 41 16332417032117104088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57019, 10, -2 }, { 958, 10, -2 }, { 423, 10, -2 }, { 279, 10, -2 }, { 297, 10, -2 }, { 166, 10, -2 }, { -262, 10, -2 }, { -242, 10, -2 }, { 222, 10, -2 }, { -307, 10, -2 }, { 266, 10, -2 }, { 115, 10, -2 }, { 83, 10, -2 }, { -228, 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 { 1173562, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 329, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.01" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 42, 71, 105, 101, 99, 114, 35, 37, 68, 34, 9, 109, 30, 7, 60, 20, 74, 8, 118, 121, 108, 28, 92, 16, 12, 69, 120, 36, 115, 22, 127, 113, 100, 40, 78, 106, 58, 123, 46, 17, 65, 124, 66, 21, 26, 6, 29, 103, 3, 119, 110, 24, 122, 86, 44, 98, 67, 47, 125, 87, 5, 55, 82, 15, 95, 32, 79, 31, 107, 63, 84, 23, 91, 94, 13, 19, 50, 102, 76, 112, 61, 39, 11, 25, 85, 41, 89, 52, 116, 2, 73, 64, 126, 83, 59, 77, 70, 72, 48, 10, 88, 81, 49, 90, 96, 93, 51, 38, 117, 104, 45, 111, 27, 57, 53, 4, 56, 80, 97, 54, 33, 62, 43, 14, 75 } } } } }, 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 -0.08", "10 -0.73", "11 -0.18", "12 -0.09", "13 0.18", "14 -0.14", "15 0.1", "17 0.18", "18 0.81", "19 0.36", "2 -0.43", "20 0.57", "21 0.34", "22 0.66", "24 0.28", "25 0.71", "26 0.05", "28 -0.15", "29 -0.15", "3 -0.43", "30 -0.01", "39 0.37", "4 -0.57", "46 0.37", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "6 -0.57", "7 -0.28", "8 -0.57", "9 -0.49" } }, { 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 { 13, 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 { "10", "1 10 donor", "1 16 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 1 11 12 14 15 rings", "5 7 26 28 29 30 rings" } } }, count { heavy-atom 30, 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 8 } } }