PC-Compounds ::= { { id { id cid 53298386 }, 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, 70, 71, 72, 73, 74, 75 }, element { o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 12, 28, 13, 53, 14, 24, 72, 28, 10, 14, 43, 8, 9, 12, 14, 10, 11, 37, 13, 18, 38, 16, 39, 15, 17, 40, 19, 41, 15, 42, 20, 21, 44, 45, 46, 47, 48, 22, 49, 23, 50, 51, 52, 29, 30, 25, 54, 24, 55, 27, 31, 26, 56, 57, 27, 32, 58, 59, 60, 33, 34, 61, 35, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 36, 73, 36, 74, 75 }, order { single, single, 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, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 11, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 13, bottom 18, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 16, bottom 8, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 17, bottom 15, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 7, bottom 19, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 9, bottom 15, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 4, top 27, bottom 23, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 25, top 32, bottom 27, below 58, parity counterclockwise, type tetrahedral }, planar { left 18, ltop 9, lbottom 49, right 22, rtop 54, rbottom 25, parity opposite, type planar }, planar { left 19, ltop 12, lbottom 50, right 23, rtop 24, rbottom 55, parity same, type planar } }, 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, 70, 71, 72, 73, 74, 75 }, conformers { { x { { -2832, 10, -4 }, { 171, 10, -2 }, { 8126, 10, -4 }, { 11693, 10, -4 }, { -7962, 10, -4 }, { -13824, 10, -4 }, { 3318, 10, -4 }, { -9785, 10, -4 }, { 15341, 10, -4 }, { -21117, 10, -4 }, { -11752, 10, -4 }, { 4242, 10, -4 }, { 14304, 10, -4 }, { 106, 10, -4 }, { 854, 10, -4 }, { -29358, 10, -4 }, { -15933, 10, -4 }, { 29193, 10, -4 }, { 17833, 10, -4 }, { 57, 10, -4 }, { -39103, 10, -4 }, { 35665, 10, -4 }, { 26235, 10, -4 }, { 25412, 10, -4 }, { 47877, 10, -4 }, { 47035, 10, -4 }, { 33141, 10, -4 }, { -8481, 10, -4 }, { -51944, 10, -4 }, { -35279, 10, -4 }, { 29969, 10, -4 }, { 57814, 10, -4 }, { -15546, 10, -4 }, { -60963, 10, -4 }, { -44296, 10, -4 }, { -57138, 10, -4 }, { -8284, 10, -4 }, { 14515, 10, -4 }, { -27982, 10, -4 }, { -20047, 10, -4 }, { -876, 10, -4 }, { 222, 10, -2 }, { -18236, 10, -4 }, { -23228, 10, -4 }, { -35002, 10, -4 }, { -7616, 10, -4 }, { -24063, 10, -4 }, { -19616, 10, -4 }, { 33946, 10, -4 }, { 21613, 10, -4 }, { -9526, 10, -4 }, { 8959, 10, -4 }, { 16838, 10, -4 }, { 31605, 10, -4 }, { 35626, 10, -4 }, { 50198, 10, -4 }, { 56453, 10, -4 }, { 49848, 10, -4 }, { 34196, 10, -4 }, { 26569, 10, -4 }, { -55035, 10, -4 }, { -25318, 10, -4 }, { 29141, 10, -4 }, { 23517, 10, -4 }, { 40275, 10, -4 }, { 56535, 10, -4 }, { 6776, 10, -3 }, { 57663, 10, -4 }, { -9517, 10, -4 }, { -16886, 10, -4 }, { -25336, 10, -4 }, { 11358, 10, -4 }, { -7096, 10, -3 }, { -4132, 10, -3 }, { -64159, 10, -4 } }, y { { -8446, 10, -4 }, { -32237, 10, -4 }, { 8735, 10, -4 }, { 28025, 10, -4 }, { 11352, 10, -4 }, { 361, 10, -3 }, { -9029, 10, -4 }, { -17369, 10, -4 }, { -18384, 10, -4 }, { -7279, 10, -4 }, { -31254, 10, -4 }, { -1292, 10, -4 }, { -3258, 10, -3 }, { 2093, 10, -4 }, { -39332, 10, -4 }, { -2619, 10, -4 }, { -32697, 10, -4 }, { -1276, 10, -3 }, { 1781, 10, -4 }, { -51809, 10, -4 }, { 8216, 10, -4 }, { -3848, 10, -4 }, { 122, 10, -2 }, { 25147, 10, -4 }, { 3343, 10, -4 }, { 18833, 10, -4 }, { 25386, 10, -4 }, { -842, 10, -4 }, { 4851, 10, -4 }, { 2161, 10, -3 }, { 36579, 10, -4 }, { 24874, 10, -4 }, { -9652, 10, -4 }, { 1488, 10, -3 }, { 3164, 10, -3 }, { 28275, 10, -4 }, { -20432, 10, -4 }, { -19952, 10, -4 }, { -11076, 10, -4 }, { -35746, 10, -4 }, { 8294, 10, -4 }, { -3878, 10, -3 }, { 10504, 10, -4 }, { 1438, 10, -4 }, { -10953, 10, -4 }, { -31385, 10, -4 }, { -26002, 10, -4 }, { -42887, 10, -4 }, { -15555, 10, -4 }, { -6191, 10, -4 }, { -56607, 10, -4 }, { -57526, 10, -4 }, { -41374, 10, -4 }, { -831, 10, -4 }, { 11047, 10, -4 }, { 9, 10, -3 }, { 198, 10, -4 }, { 21617, 10, -4 }, { 35959, 10, -4 }, { 21537, 10, -4 }, { -5549, 10, -4 }, { 24384, 10, -4 }, { 4628, 10, -3 }, { 37226, 10, -4 }, { 35395, 10, -4 }, { 21839, 10, -4 }, { 21562, 10, -4 }, { 35811, 10, -4 }, { -185, 10, -2 }, { -4163, 10, -4 }, { -12497, 10, -4 }, { 36507, 10, -4 }, { 1226, 10, -3 }, { 4207, 10, -3 }, { 36084, 10, -4 } }, z { { -18476, 10, -4 }, { -10801, 10, -4 }, { 22176, 10, -4 }, { -2165, 10, -4 }, { -2922, 10, -3 }, { 16448, 10, -4 }, { 5507, 10, -4 }, { 8461, 10, -4 }, { 9719, 10, -4 }, { 1027, 10, -3 }, { 2198, 10, -4 }, { -8375, 10, -4 }, { 319, 10, -3 }, { 15823, 10, -4 }, { 5162, 10, -4 }, { -1557, 10, -4 }, { -12395, 10, -4 }, { 7387, 10, -4 }, { -14236, 10, -4 }, { 10084, 10, -4 }, { 2291, 10, -4 }, { 15052, 10, -4 }, { -12902, 10, -4 }, { -5236, 10, -4 }, { 9966, 10, -4 }, { 10313, 10, -4 }, { 8254, 10, -4 }, { -28366, 10, -4 }, { 6574, 10, -4 }, { 1569, 10, -4 }, { -14471, 10, -4 }, { 1304, 10, -4 }, { -38219, 10, -4 }, { 10132, 10, -4 }, { 5128, 10, -4 }, { 9409, 10, -4 }, { 19058, 10, -4 }, { 20592, 10, -4 }, { 17961, 10, -4 }, { 7883, 10, -4 }, { -7017, 10, -4 }, { 7656, 10, -4 }, { 22456, 10, -4 }, { -95, 10, -2 }, { -5839, 10, -4 }, { -19335, 10, -4 }, { -15099, 10, -4 }, { -14149, 10, -4 }, { -2, 10, -1 }, { -20682, 10, -4 }, { 11777, 10, -4 }, { 12484, 10, -4 }, { -14125, 10, -4 }, { 24647, 10, -4 }, { -18362, 10, -4 }, { -257, 10, -4 }, { 16056, 10, -4 }, { 20588, 10, -4 }, { 11149, 10, -4 }, { 16093, 10, -4 }, { 7199, 10, -4 }, { -1782, 10, -4 }, { -9429, 10, -4 }, { -23325, 10, -4 }, { -17917, 10, -4 }, { -9126, 10, -4 }, { 4489, 10, -4 }, { 1784, 10, -4 }, { -40416, 10, -4 }, { -47587, 10, -4 }, { -3432, 10, -3 }, { 2582, 10, -4 }, { 13471, 10, -4 }, { 456, 10, -3 }, { 1218, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D44D200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1475053, 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 { 50815, 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 { "10258939 38 15548488215572053674", "10675989 125 18199472073525112016", "11115154 58 17548959510156472567", "11370993 70 18409729590418173738", "11421498 54 17843655972155851751", "11582403 64 17917709123388058853", "11763715 3 16819985563606721054", "12107183 9 18334286605164776800", "12422481 6 17458620082109158509", "12608794 3 17968078846268408786", "12633257 1 17604143822058866568", "12788726 201 17470179509755126508", "13583140 156 17700981200225636072", "13965767 371 18040714770647972930", "14790565 3 18411980260708428913", "15219462 58 17768230668380159874", "15420108 30 18334855047574059322", "17980427 26 18339914909949092695", "19319366 153 18271517611995514667", "21033648 29 18265356025684205889", "21756936 100 18271237348104726648", "21860390 5 18195812860230565717", "22121540 332 17969787363020902388", "23419403 2 17388804297859479230", "3493558 16 18265901259198153881", "4340502 62 18412831291493278043", "513532 50 18199760154340247870", "56638632 10 18336531811597500948", "9981440 41 18335710468100446209" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70654, 10, -2 }, { 968, 10, -2 }, { 533, 10, -2 }, { 238, 10, -2 }, { 532, 10, -2 }, { 426, 10, -2 }, { -256, 10, -2 }, { -1256, 10, -2 }, { 426, 10, -2 }, { -59, 10, -2 }, { 52, 10, -2 }, { 45, 10, -2 }, { 11, 10, -2 }, { -15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1490444, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3879, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 5, 6, 3, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.43", "10 0.3", "11 0.14", "12 0.42", "13 0.42", "14 0.57", "15 -0.28", "16 0.14", "18 -0.29", "19 -0.29", "2 -0.68", "20 -0.3", "21 -0.14", "22 -0.29", "23 -0.29", "24 0.42", "25 0.14", "28 0.66", "29 -0.15", "3 -0.57", "30 -0.15", "33 0.06", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.68", "43 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.4", "54 0.15", "55 0.15", "6 -0.73", "61 0.15", "62 0.15", "7 0.06", "72 0.4", "73 0.15", "74 0.15", "75 0.15", "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 { 58, 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 { "10", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "5 6 7 8 10 14 rings", "6 21 29 30 34 35 36 rings", "6 7 8 9 11 13 15 rings" } } }, count { heavy-atom 36, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }