PC-Compound ::= { id { id cid 60186890 }, 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, 62, 63, 64, 65, 66, 67, 68, 69 }, element { s, f, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 37, 38, 39, 39, 40 }, aid2 { 3, 4, 8, 24, 38, 21, 55, 22, 27, 37, 13, 14, 15, 18, 22, 17, 20, 48, 22, 31, 54, 13, 14, 15, 16, 41, 42, 43, 44, 45, 46, 17, 19, 18, 21, 47, 20, 23, 25, 49, 50, 26, 51, 28, 29, 27, 52, 27, 53, 30, 56, 32, 57, 33, 34, 35, 36, 33, 58, 59, 60, 61, 62, 38, 63, 39, 64, 65, 66, 67, 40, 40, 68, 69 }, order { double, double, single, single, single, single, single, double, 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, double, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 9, top 17, bottom 21, below 47, parity clockwise, 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, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 32145, 10, -4 }, { -54638, 10, -4 }, { 2791, 10, -3 }, { 37699, 10, -4 }, { -30532, 10, -4 }, { -2329, 10, -3 }, { 18919, 10, -4 }, { 19491, 10, -4 }, { -1735, 10, -3 }, { -10965, 10, -4 }, { -39839, 10, -4 }, { 539, 10, -3 }, { 20377, 10, -4 }, { 6286, 10, -4 }, { -3188, 10, -4 }, { 1846, 10, -4 }, { -10151, 10, -4 }, { -20833, 10, -4 }, { 8433, 10, -4 }, { 191, 10, -4 }, { -22629, 10, -4 }, { -26694, 10, -4 }, { 20352, 10, -4 }, { 43974, 10, -4 }, { 3446, 10, -4 }, { 23711, 10, -4 }, { 15392, 10, -4 }, { 41613, 10, -4 }, { 55678, 10, -4 }, { 50954, 10, -4 }, { -4998, 10, -3 }, { 65018, 10, -4 }, { 62657, 10, -4 }, { 48434, 10, -4 }, { -47261, 10, -4 }, { -62685, 10, -4 }, { 9981, 10, -4 }, { -57244, 10, -4 }, { -7267, 10, -3 }, { -69949, 10, -4 }, { 23164, 10, -4 }, { 2762, 10, -3 }, { 7228, 10, -4 }, { -1307, 10, -4 }, { -309, 10, -4 }, { -1882, 10, -4 }, { -30073, 10, -4 }, { -18715, 10, -4 }, { -27956, 10, -4 }, { -13069, 10, -4 }, { 26978, 10, -4 }, { -3494, 10, -4 }, { 32941, 10, -4 }, { -42619, 10, -4 }, { -31604, 10, -4 }, { 32495, 10, -4 }, { 57759, 10, -4 }, { 74128, 10, -4 }, { 70021, 10, -4 }, { 52127, 10, -4 }, { 37735, 10, -4 }, { 53426, 10, -4 }, { -37543, 10, -4 }, { -64935, 10, -4 }, { 14357, 10, -4 }, { 263, 10, -4 }, { 905, 10, -3 }, { -82562, 10, -4 }, { -77721, 10, -4 } }, y { { 15708, 10, -4 }, { 40414, 10, -4 }, { 26188, 10, -4 }, { 3321, 10, -4 }, { -2567, 10, -3 }, { 24931, 10, -4 }, { -65343, 10, -4 }, { 12165, 10, -4 }, { 3057, 10, -4 }, { -33313, 10, -4 }, { 865, 10, -3 }, { -601, 10, -4 }, { 2988, 10, -4 }, { 598, 10, -3 }, { 6924, 10, -4 }, { -15686, 10, -4 }, { -19765, 10, -4 }, { -11274, 10, -4 }, { -26888, 10, -4 }, { -37915, 10, -4 }, { -14024, 10, -4 }, { 13169, 10, -4 }, { -29067, 10, -4 }, { 2272, 10, -3 }, { -50934, 10, -4 }, { -4204, 10, -3 }, { -52803, 10, -4 }, { 35216, 10, -4 }, { 15759, 10, -4 }, { 4075, 10, -3 }, { 13876, 10, -4 }, { 21292, 10, -4 }, { 33788, 10, -4 }, { 5411, 10, -3 }, { 24785, 10, -4 }, { 8115, 10, -4 }, { -75952, 10, -4 }, { 29933, 10, -4 }, { 13265, 10, -4 }, { 24172, 10, -4 }, { 8396, 10, -4 }, { -5046, 10, -4 }, { -873, 10, -4 }, { 13504, 10, -4 }, { 4186, 10, -4 }, { 17755, 10, -4 }, { -13711, 10, -4 }, { -3909, 10, -3 }, { -5774, 10, -4 }, { -15473, 10, -4 }, { -20864, 10, -4 }, { -58869, 10, -4 }, { -43636, 10, -4 }, { 55, 10, -3 }, { -27206, 10, -4 }, { 40663, 10, -4 }, { 6005, 10, -4 }, { 1587, 10, -3 }, { 37997, 10, -4 }, { 62025, 10, -4 }, { 55684, 10, -4 }, { 5503, 10, -3 }, { 29523, 10, -4 }, { -388, 10, -4 }, { -85195, 10, -4 }, { -7471, 10, -3 }, { -77217, 10, -4 }, { 8782, 10, -4 }, { 28183, 10, -4 } }, z { { -16359, 10, -4 }, { -24044, 10, -4 }, { -25444, 10, -4 }, { -21463, 10, -4 }, { 32287, 10, -4 }, { 8571, 10, -4 }, { -13498, 10, -4 }, { -5515, 10, -4 }, { 13455, 10, -4 }, { 8188, 10, -4 }, { 8808, 10, -4 }, { 4889, 10, -4 }, { 6355, 10, -4 }, { -9114, 10, -4 }, { 15234, 10, -4 }, { 4508, 10, -4 }, { 9822, 10, -4 }, { 15878, 10, -4 }, { -113, 10, -3 }, { 1503, 10, -4 }, { 30788, 10, -4 }, { 10051, 10, -4 }, { -835, 10, -3 }, { -5261, 10, -4 }, { -2491, 10, -4 }, { -12409, 10, -4 }, { -9476, 10, -4 }, { 472, 10, -4 }, { -2236, 10, -4 }, { 923, 10, -3 }, { 403, 10, -4 }, { 6524, 10, -4 }, { 12255, 10, -4 }, { 15359, 10, -4 }, { -7854, 10, -4 }, { 392, 10, -4 }, { -10193, 10, -4 }, { -16124, 10, -4 }, { -7876, 10, -4 }, { -16136, 10, -4 }, { 1546, 10, -3 }, { 4845, 10, -4 }, { -17609, 10, -4 }, { -11434, 10, -4 }, { 25459, 10, -4 }, { 14307, 10, -4 }, { 10527, 10, -4 }, { 11144, 10, -4 }, { 3564, 10, -3 }, { 35939, 10, -4 }, { -10899, 10, -4 }, { -12, 10, -4 }, { -17931, 10, -4 }, { 14257, 10, -4 }, { 41828, 10, -4 }, { -1857, 10, -4 }, { -6533, 10, -4 }, { 8884, 10, -4 }, { 19049, 10, -4 }, { 8764, 10, -4 }, { 17102, 10, -4 }, { 25065, 10, -4 }, { -8471, 10, -4 }, { 6778, 10, -4 }, { -14109, 10, -4 }, { -1509, 10, -3 }, { 647, 10, -4 }, { -7885, 10, -4 }, { -22574, 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 "0396610A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1049167, 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 { 76326, 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 { "10256941 240 18267027347851195180", "10290309 65 18197236930110954144", "10319688 77 16969984251414679202", "10653451 467 18189611636662809310", "10673678 19 18411695482869809235", "10675989 125 18341899532695129272", "11115154 58 17400364443150731421", "11331351 85 16972534538469995774", "11720765 8 17907291057694547695", "11763715 3 16699772220794927051", "12422481 6 17748827444929997436", "13692114 37 18334851774914702581", "14394314 77 17116074145759043922", "14415360 78 17914905459501711249", "15082195 135 18267305322683065611", "15439362 3 18338515214814697701", "16114785 44 18054219101303900029", "16988056 13 17975410213718796692", "19246450 95 18335689599313459544", "19304144 158 18260257548202980037", "19319366 153 18272926111764756885", "20775438 99 18336256848418913111", "21304303 282 18125990801018232862", "21859007 373 18261956348832510132", "23559900 14 18049997793535860889", "24771293 8 17908984305934314314", "25019877 29 18335702797325921693", "25025965 108 16193161218207327998", "376196 1 18333167267102604249", "4015057 19 17904504912478814963", "4017518 198 18411427202887636062", "4366758 6 18342448253975819312", "45266715 3 18272658922308351596", "46194498 28 18116996581845360343", "5080951 261 17487620959912574542", "508180 173 17322117719761450049", "6004065 56 18122904235946105150", "6371380 46 18341343236637566716", "6695519 79 18197802057491586291", "9981440 41 18337115665119049515" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77049, 10, -2 }, { 1489, 10, -2 }, { 986, 10, -2 }, { 222, 10, -2 }, { 941, 10, -2 }, { 195, 10, -1 }, { 59, 10, -2 }, { -2962, 10, -2 }, { -316, 10, -2 }, { -703, 10, -2 }, { -361, 10, -2 }, { 14, 10, -1 }, { -31, 10, -2 }, { 589, 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 { 1679168, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4258, 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 { 1, 110, 156, 112, 164, 169, 139, 122, 130, 107, 102, 105, 22, 149, 152, 163, 98, 46, 157, 30, 3, 28, 117, 129, 119, 72, 162, 167, 24, 137, 89, 43, 116, 127, 20, 81, 78, 68, 2, 76, 118, 151, 55, 148, 132, 51, 29, 53, 159, 128, 93, 101, 114, 62, 142, 41, 47, 14, 115, 144, 124, 84, 100, 99, 8, 155, 79, 59, 23, 25, 32, 88, 63, 121, 92, 70, 69, 45, 85, 74, 91, 166, 126, 95, 58, 40, 83, 140, 39, 97, 44, 108, 145, 96, 52, 42, 57, 103, 153, 49, 131, 87, 168, 165, 50, 37, 16, 75, 5, 48, 7, 90, 19, 38, 147, 15, 158, 66, 138, 34, 111, 71, 154, 77, 123, 141, 134, 109, 9, 4, 11, 150, 73, 82, 13, 60, 31, 64, 160, 113, 12, 17, 86, 161, 35, 136, 33, 104, 80, 143, 133, 6, 65, 26, 106, 67, 146, 135, 27, 61, 54, 125, 94, 21, 36, 120, 18, 10, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "53", "1 1.45", "10 0.03", "11 -0.55", "12 0.16", "13 0.31", "14 0.31", "15 0.3", "16 -0.16", "17 -0.33", "18 0.48", "2 -0.19", "20 -0.15", "21 0.28", "22 0.69", "23 -0.15", "24 -0.01", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.14", "31 0.12", "32 -0.15", "33 -0.15", "34 0.14", "35 -0.15", "36 -0.15", "37 0.28", "38 0.19", "39 -0.15", "4 -0.65", "40 -0.15", "48 0.27", "5 -0.68", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "55 0.4", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.36", "8 -0.75", "9 -0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "15", "1 10 cation", "1 10 donor", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "4 8 12 13 14 rings", "5 10 16 17 19 20 rings", "6 19 20 23 25 26 27 rings", "6 24 28 29 30 32 33 rings", "6 31 35 36 38 39 40 rings", "6 9 12 15 16 17 18 rings" } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }