PC-Compounds ::= { { id { id cid 25182616 }, 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 }, element { f, o, o, o, n, n, n, 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, 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 29, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 38, 39, 39, 39 }, aid2 { 35, 21, 29, 19, 37, 14, 16, 19, 20, 23, 48, 22, 24, 25, 23, 28, 23, 27, 27, 31, 59, 28, 32, 60, 37, 39, 65, 14, 15, 40, 41, 42, 43, 16, 18, 17, 20, 44, 21, 45, 22, 21, 46, 47, 49, 50, 51, 52, 53, 54, 27, 28, 30, 55, 56, 57, 31, 58, 61, 33, 34, 35, 37, 36, 62, 38, 38, 63, 64, 66, 67, 68 }, order { single, single, single, double, double, single, single, 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, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -1716, 10, -3 }, { 29022, 10, -4 }, { 12732, 10, -4 }, { -42836, 10, -4 }, { 3334, 10, -3 }, { 5994, 10, -4 }, { 23172, 10, -4 }, { -9735, 10, -4 }, { -16496, 10, -4 }, { -40433, 10, -4 }, { -25485, 10, -4 }, { -3664, 10, -3 }, { 53351, 10, -4 }, { 47471, 10, -4 }, { 41678, 10, -4 }, { 30375, 10, -4 }, { 18466, 10, -4 }, { 41372, 10, -4 }, { 24504, 10, -4 }, { 1807, 10, -3 }, { 29439, 10, -4 }, { 30339, 10, -4 }, { -7507, 10, -4 }, { 28373, 10, -4 }, { 23923, 10, -4 }, { -32877, 10, -4 }, { -29065, 10, -4 }, { -22607, 10, -4 }, { 25331, 10, -4 }, { -47056, 10, -4 }, { -51437, 10, -4 }, { -17303, 10, -4 }, { -21487, 10, -4 }, { -4874, 10, -4 }, { -13244, 10, -4 }, { 337, 10, -3 }, { -34423, 10, -4 }, { -815, 10, -4 }, { -48845, 10, -4 }, { 5677, 10, -3 }, { 61642, 10, -4 }, { 47937, 10, -4 }, { 52894, 10, -4 }, { 9966, 10, -4 }, { 50226, 10, -4 }, { 41115, 10, -4 }, { 28425, 10, -4 }, { 7191, 10, -4 }, { 27504, 10, -4 }, { 38884, 10, -4 }, { 22537, 10, -4 }, { 19461, 10, -4 }, { 18208, 10, -4 }, { 34254, 10, -4 }, { 25215, 10, -4 }, { 15339, 10, -4 }, { 3263, 10, -3 }, { -5345, 10, -3 }, { -40669, 10, -4 }, { -35352, 10, -4 }, { -61396, 10, -4 }, { -143, 10, -3 }, { 13002, 10, -4 }, { 5599, 10, -4 }, { -29419, 10, -4 }, { -55403, 10, -4 }, { -46342, 10, -4 }, { -5384, 10, -3 } }, y { { 47293, 10, -4 }, { -46867, 10, -4 }, { 16683, 10, -4 }, { 33785, 10, -4 }, { 8126, 10, -4 }, { -32945, 10, -4 }, { 39719, 10, -4 }, { -16712, 10, -4 }, { -3856, 10, -3 }, { -41106, 10, -4 }, { 169, 10, -4 }, { 22918, 10, -4 }, { -3827, 10, -4 }, { 9997, 10, -4 }, { -12821, 10, -4 }, { -5652, 10, -4 }, { -1221, 10, -3 }, { -26624, 10, -4 }, { 18218, 10, -4 }, { -26129, 10, -4 }, { -33292, 10, -4 }, { 32147, 10, -4 }, { -29207, 10, -4 }, { 36929, 10, -4 }, { 54126, 10, -4 }, { -21498, 10, -4 }, { -34026, 10, -4 }, { -12737, 10, -4 }, { -52072, 10, -4 }, { -21174, 10, -4 }, { -33388, 10, -4 }, { 10881, 10, -4 }, { 24101, 10, -4 }, { 8105, 10, -4 }, { 34546, 10, -4 }, { 18549, 10, -4 }, { 27291, 10, -4 }, { 31769, 10, -4 }, { 25497, 10, -4 }, { -4461, 10, -4 }, { -6162, 10, -4 }, { 16627, 10, -4 }, { 14722, 10, -4 }, { -6649, 10, -4 }, { -3209, 10, -3 }, { 32555, 10, -4 }, { 35976, 10, -4 }, { -42789, 10, -4 }, { 26299, 10, -4 }, { 3986, 10, -3 }, { 42352, 10, -4 }, { 56414, 10, -4 }, { 5976, 10, -3 }, { 57785, 10, -4 }, { -62985, 10, -4 }, { -48639, 10, -4 }, { -49107, 10, -4 }, { -12973, 10, -4 }, { -50561, 10, -4 }, { 2525, 10, -4 }, { -3726, 10, -3 }, { -2027, 10, -4 }, { 1639, 10, -3 }, { 399, 10, -2 }, { 17511, 10, -4 }, { 16831, 10, -4 }, { 2683, 10, -3 }, { 34431, 10, -4 } }, z { { 11901, 10, -4 }, { 2587, 10, -4 }, { -8564, 10, -4 }, { 9614, 10, -4 }, { -173, 10, -3 }, { -5445, 10, -4 }, { -15035, 10, -4 }, { 371, 10, -4 }, { -7974, 10, -4 }, { -9362, 10, -4 }, { 6436, 10, -4 }, { -991, 10, -3 }, { 5212, 10, -4 }, { 2183, 10, -4 }, { 2785, 10, -4 }, { -1192, 10, -4 }, { -3953, 10, -4 }, { 4091, 10, -4 }, { -5302, 10, -4 }, { -2657, 10, -4 }, { 1334, 10, -4 }, { -5018, 10, -4 }, { -4287, 10, -4 }, { -28481, 10, -4 }, { -12302, 10, -4 }, { -1848, 10, -4 }, { -6495, 10, -4 }, { 1632, 10, -4 }, { 15336, 10, -4 }, { -1981, 10, -4 }, { -6644, 10, -4 }, { 10603, 10, -4 }, { 9095, 10, -4 }, { 16294, 10, -4 }, { 13282, 10, -4 }, { 20478, 10, -4 }, { 3185, 10, -4 }, { 18972, 10, -4 }, { -1721, 10, -3 }, { 15588, 10, -4 }, { -1539, 10, -4 }, { 10894, 10, -4 }, { -6082, 10, -4 }, { -763, 10, -3 }, { 7178, 10, -4 }, { -6725, 10, -4 }, { 5085, 10, -4 }, { -7634, 10, -4 }, { -3098, 10, -3 }, { -29534, 10, -4 }, { -36007, 10, -4 }, { -2559, 10, -4 }, { -19762, 10, -4 }, { -12338, 10, -4 }, { 14676, 10, -4 }, { 18194, 10, -4 }, { 22936, 10, -4 }, { 985, 10, -4 }, { -12924, 10, -4 }, { 596, 10, -3 }, { -8275, 10, -4 }, { 18067, 10, -4 }, { 25011, 10, -4 }, { 2224, 10, -3 }, { -14584, 10, -4 }, { -16062, 10, -4 }, { -2776, 10, -3 }, { -13387, 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 "0180419800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1386908, 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 { 76327, 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 { "10032420 55 17981894351784767264", "10439779 11 18339631231769937056", "10675989 125 18265051525414026351", "11445158 3 17975163975435276777", "11513181 2 17702098063273810558", "12788726 201 18124893492581825412", "13560911 43 18115859870983834498", "1361 2 17979637827664961465", "13617811 41 17616240821307933669", "14068700 675 18341049726882702896", "14117953 113 17403736644853918070", "14394314 77 18199473336408559329", "14400156 413 18190161568876974863", "15264996 151 18189330174312609107", "15320467 1 18196935461481075721", "15406563 228 18335135414692359876", "15439362 3 17261586791553836553", "15968369 26 17475209775605572562", "19319366 153 17977944914945191558", "20642791 105 18339349842592196146", "20764821 26 17622425564906813959", "22113638 7 18122630457012244405", "340366 18 18263085426735447005", "3493558 16 18334853931188433615", "4403749 210 16966032023311149642", "463206 1 18129657478986504833", "5776283 40 16175107773348517173", "66674814 147 17978776918581619853" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73787, 10, -2 }, { 979, 10, -2 }, { 876, 10, -2 }, { 165, 10, -2 }, { 341, 10, -2 }, { 3, 10, -2 }, { 15, 10, -2 }, { -244, 10, -2 }, { 279, 10, -2 }, { -66, 10, -2 }, { 39, 10, -2 }, { -29, 10, -2 }, { 2, 10, 0 }, { -352, 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 { 1617187, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 404, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 11, 8, 48, 50, 54, 2, 35, 32, 33, 10, 34, 43, 25, 53, 12, 51, 47, 14, 39, 52, 9, 28, 22, 41, 16, 27, 20, 13, 42, 55, 56, 40, 4, 38, 44, 29, 7, 46, 37, 18, 23, 31, 5, 21, 45, 6, 49, 26, 15, 17, 3, 36, 19, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.19", "10 0.03", "11 -0.6", "12 -0.73", "13 0.14", "14 0.3", "15 -0.14", "16 0.12", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.36", "20 0.1", "21 0.08", "22 0.33", "23 0.72", "24 0.27", "25 0.27", "27 0.11", "28 0.41", "29 0.28", "3 -0.57", "30 -0.15", "31 -0.3", "32 0.1", "33 0.09", "34 -0.15", "35 0.19", "36 -0.15", "37 0.54", "38 -0.15", "39 0.3", "4 -0.57", "44 0.15", "45 0.15", "48 0.4", "5 -0.48", "58 0.15", "59 0.27", "6 -0.6", "60 0.4", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.37", "7 -0.81", "8 -0.62", "9 -0.57" } }, { 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 { 106, 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 { "15", "1 10 cation", "1 10 donor", "1 11 donor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 cation", "4 6 8 9 23 cation", "5 10 26 27 30 31 rings", "5 5 13 14 15 16 rings", "6 15 16 17 18 20 21 rings", "6 32 33 34 35 36 38 rings", "6 8 9 23 26 27 28 rings" } } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 43 } } }