PC-Compounds ::= { { id { id cid 6324634 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 15, 48, 15, 20, 51, 20, 14, 42, 43, 7, 8, 27, 28, 9, 29, 30, 11, 15, 31, 10, 32, 33, 12, 13, 34, 14, 35, 36, 16, 18, 17, 19, 20, 37, 21, 38, 22, 39, 23, 40, 24, 41, 25, 44, 26, 45, 25, 46, 26, 47, 49, 50 }, order { single, single, double, 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, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 11, bottom 15, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 11, bottom 20, below 37, 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 }, conformers { { x { { 30282, 10, -4 }, { 27779, 10, -4 }, { 55238, 10, -4 }, { 63973, 10, -4 }, { 64935, 10, -4 }, { 15701, 10, -4 }, { 3711, 10, -4 }, { 29063, 10, -4 }, { -943, 10, -3 }, { -21792, 10, -4 }, { 40854, 10, -4 }, { -3395, 10, -3 }, { -25394, 10, -4 }, { 54727, 10, -4 }, { 28951, 10, -4 }, { -43137, 10, -4 }, { -19814, 10, -4 }, { -35901, 10, -4 }, { -34262, 10, -4 }, { 58617, 10, -4 }, { -54271, 10, -4 }, { -23104, 10, -4 }, { -47035, 10, -4 }, { -3755, 10, -3 }, { -5622, 10, -3 }, { -31971, 10, -4 }, { 1613, 10, -3 }, { 14188, 10, -4 }, { 3284, 10, -4 }, { 5045, 10, -4 }, { 30252, 10, -4 }, { -10531, 10, -4 }, { -8596, 10, -4 }, { -18996, 10, -4 }, { 39795, 10, -4 }, { 40079, 10, -4 }, { 55225, 10, -4 }, { -41748, 10, -4 }, { -1293, 10, -3 }, { -29051, 10, -4 }, { -38644, 10, -4 }, { 62811, 10, -4 }, { 73981, 10, -4 }, { -61427, 10, -4 }, { -18766, 10, -4 }, { -48577, 10, -4 }, { -44413, 10, -4 }, { 30186, 10, -4 }, { -64896, 10, -4 }, { -34523, 10, -4 }, { 57659, 10, -4 } }, y { { -19243, 10, -4 }, { -20584, 10, -4 }, { 5163, 10, -4 }, { 22205, 10, -4 }, { 5456, 10, -4 }, { 6976, 10, -4 }, { 2306, 10, -4 }, { 1276, 10, -4 }, { 8019, 10, -4 }, { 3613, 10, -4 }, { 6868, 10, -4 }, { 12586, 10, -4 }, { -11078, 10, -4 }, { 292, 10, -3 }, { -13894, 10, -4 }, { 14216, 10, -4 }, { -2081, 10, -3 }, { 19168, 10, -4 }, { -14782, 10, -4 }, { 112, 10, -2 }, { 2243, 10, -3 }, { -34243, 10, -4 }, { 27381, 10, -4 }, { -28215, 10, -4 }, { 29011, 10, -4 }, { -37945, 10, -4 }, { 17938, 10, -4 }, { 3977, 10, -4 }, { -8621, 10, -4 }, { 5429, 10, -4 }, { 4528, 10, -4 }, { 4978, 10, -4 }, { 18966, 10, -4 }, { 4905, 10, -4 }, { 3287, 10, -4 }, { 17817, 10, -4 }, { -771, 10, -3 }, { 9135, 10, -4 }, { -18077, 10, -4 }, { 18016, 10, -4 }, { -757, 10, -3 }, { 31, 10, -4 }, { 2109, 10, -4 }, { 23694, 10, -4 }, { -41818, 10, -4 }, { 32478, 10, -4 }, { -3111, 10, -3 }, { -29049, 10, -4 }, { 35397, 10, -4 }, { -48405, 10, -4 }, { 10634, 10, -4 } }, z { { -10426, 10, -4 }, { 12137, 10, -4 }, { -19193, 10, -4 }, { -706, 10, -3 }, { 14829, 10, -4 }, { 6826, 10, -4 }, { -1518, 10, -4 }, { 1701, 10, -4 }, { 3999, 10, -4 }, { -4258, 10, -4 }, { 9921, 10, -4 }, { -2322, 10, -4 }, { -2271, 10, -4 }, { 4612, 10, -4 }, { 1956, 10, -4 }, { -12692, 10, -4 }, { -10563, 10, -4 }, { 982, 10, -3 }, { 784, 10, -3 }, { -7503, 10, -4 }, { -10921, 10, -4 }, { -8746, 10, -4 }, { 11591, 10, -4 }, { 9657, 10, -4 }, { 122, 10, -3 }, { 1363, 10, -4 }, { 6674, 10, -4 }, { 17277, 10, -4 }, { -1379, 10, -4 }, { -11943, 10, -4 }, { -8713, 10, -4 }, { 14488, 10, -4 }, { 3852, 10, -4 }, { -14829, 10, -4 }, { 20257, 10, -4 }, { 10324, 10, -4 }, { 2037, 10, -4 }, { -22198, 10, -4 }, { -18514, 10, -4 }, { 18162, 10, -4 }, { 14655, 10, -4 }, { 23194, 10, -4 }, { 11521, 10, -4 }, { -18992, 10, -4 }, { -15207, 10, -4 }, { 21057, 10, -4 }, { 17562, 10, -4 }, { -10208, 10, -4 }, { 2605, 10, -4 }, { 2786, 10, -4 }, { -26966, 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 "0060819A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 565103, 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 { 61011, 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 { "10319688 45 17980478189525071431", "10366900 7 17275096211107809472", "105312 117 18336544920195761181", "10906281 52 17988651735674527321", "11056379 131 18268152126655886063", "11135609 187 18267852909992201901", "12166972 35 12463272722706340977", "12616971 3 17313098649369693920", "12643181 29 18340770334965702622", "12788726 201 18265878320216058595", "13631057 29 18265611163895064403", "13726171 33 18341061782439451200", "14251764 75 18337393738418357865", "14790565 3 18124319298541777273", "15183329 4 14405190556313517524", "15484559 13 15223098327783469796", "17349148 13 11599996669773964129", "17844677 252 18268429208339852512", "17980427 23 17386010615323639446", "19319366 153 17822569391685759603", "23081809 10 17676202516288462592", "23559900 14 18199748055802983602", "249057 3 18266460902485887382", "2747138 104 18046353203899096978", "4073 2 18412541020803294978", "4258327 124 18041005063699308829", "4409770 3 18337947991960063199", "497634 4 17895750828383458031", "5104073 3 18335691742085285666", "6898599 12 18410294752221743389" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50661, 10, -2 }, { 1593, 10, -2 }, { 404, 10, -2 }, { 132, 10, -2 }, { 2224, 10, -2 }, { 294, 10, -2 }, { 14, 10, -2 }, { -1133, 10, -2 }, { 8, 10, -1 }, { -719, 10, -2 }, { -3, 10, -2 }, { 46, 10, -2 }, { -13, 10, -2 }, { -25, 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 { 1052946, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2864, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 127, 136, 66, 47, 83, 84, 24, 124, 90, 20, 87, 118, 114, 126, 5, 60, 91, 69, 103, 140, 123, 111, 81, 35, 61, 125, 72, 67, 25, 76, 132, 134, 115, 94, 21, 107, 54, 137, 62, 129, 95, 130, 3, 43, 99, 102, 37, 116, 12, 75, 133, 23, 98, 29, 93, 17, 120, 44, 2, 101, 14, 97, 11, 122, 105, 40, 9, 39, 92, 28, 70, 121, 50, 58, 100, 10, 51, 30, 82, 38, 32, 64, 74, 26, 86, 41, 16, 36, 22, 45, 49, 89, 131, 7, 79, 53, 138, 88, 4, 13, 135, 109, 57, 65, 139, 63, 113, 78, 108, 68, 52, 59, 110, 19, 18, 55, 85, 80, 73, 33, 128, 42, 77, 71, 27, 106, 48, 6, 56, 34, 31, 119, 112, 117, 46, 96, 15, 8, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.65", "10 0.29", "12 -0.14", "13 -0.14", "14 0.33", "15 0.66", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.66", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.65", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.36", "43 0.36", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.5", "49 0.15", "5 -0.99", "50 0.15", "51 0.5", "8 0.06" } }, { 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 { 1, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 1 2 15 anion", "3 3 4 20 anion", "3 6 8 11 hydrophobe", "3 7 9 10 hydrophobe", "6 12 16 18 21 23 25 rings", "6 13 17 19 22 24 26 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }