PC-Compounds ::= { { id { id cid 54461089 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 5, 6, 8, 9, 22, 52, 22, 6, 7, 23, 10, 24, 11, 25, 26, 9, 12, 27, 13, 28, 14, 29, 30, 15, 31, 32, 16, 33, 34, 18, 35, 36, 16, 37, 17, 38, 39, 40, 19, 41, 42, 43, 44, 45, 20, 46, 47, 21, 48, 49, 22, 50, 51 }, order { single, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 23, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 10, below 24, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 9, bottom 12, below 27, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 13, below 28, parity any, type tetrahedral }, planar { left 14, ltop 10, lbottom 37, right 16, rtop 12, rbottom 40, parity any, 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 }, conformers { { x { { -54222, 10, -4 }, { 6558, 10, -4 }, { 62936, 10, -4 }, { 56114, 10, -4 }, { -39943, 10, -4 }, { -46851, 10, -4 }, { -34751, 10, -4 }, { -744, 10, -4 }, { 1201, 10, -3 }, { -47487, 10, -4 }, { -20913, 10, -4 }, { -14064, 10, -4 }, { 24784, 10, -4 }, { -36471, 10, -4 }, { -10074, 10, -4 }, { -25004, 10, -4 }, { 381, 10, -3 }, { 26724, 10, -4 }, { 15182, 10, -4 }, { 28902, 10, -4 }, { 3993, 10, -3 }, { 53575, 10, -4 }, { -34828, 10, -4 }, { -47485, 10, -4 }, { -41698, 10, -4 }, { -3439, 10, -3 }, { -744, 10, -4 }, { 1163, 10, -3 }, { -57067, 10, -4 }, { -47553, 10, -4 }, { -21338, 10, -4 }, { -18178, 10, -4 }, { -16772, 10, -4 }, { -13252, 10, -4 }, { 3306, 10, -3 }, { 25462, 10, -4 }, { -38138, 10, -4 }, { -12669, 10, -4 }, { -9593, 10, -4 }, { -23373, 10, -4 }, { 3322, 10, -4 }, { 6338, 10, -4 }, { 18801, 10, -4 }, { 3634, 10, -3 }, { 26517, 10, -4 }, { 15537, 10, -4 }, { 12937, 10, -4 }, { 28453, 10, -4 }, { 31409, 10, -4 }, { 40558, 10, -4 }, { 37538, 10, -4 }, { 71792, 10, -4 } }, y { { -14372, 10, -4 }, { 20536, 10, -4 }, { -862, 10, -3 }, { -12831, 10, -4 }, { -15628, 10, -4 }, { -4237, 10, -4 }, { -27341, 10, -4 }, { 2309, 10, -3 }, { 3035, 10, -3 }, { 9191, 10, -4 }, { -24912, 10, -4 }, { 29654, 10, -4 }, { 2643, 10, -3 }, { 18648, 10, -4 }, { -22595, 10, -4 }, { 20258, 10, -4 }, { -20084, 10, -4 }, { 3251, 10, -3 }, { -1823, 10, -3 }, { -16363, 10, -4 }, { -13634, 10, -4 }, { -1182, 10, -3 }, { -13949, 10, -4 }, { -4103, 10, -4 }, { -29853, 10, -4 }, { -3608, 10, -3 }, { 15494, 10, -4 }, { 40738, 10, -4 }, { 13861, 10, -4 }, { 8336, 10, -4 }, { -16236, 10, -4 }, { -33579, 10, -4 }, { 3479, 10, -3 }, { 3746, 10, -3 }, { 29518, 10, -4 }, { 15526, 10, -4 }, { 24298, 10, -4 }, { -13967, 10, -4 }, { -31306, 10, -4 }, { 14576, 10, -4 }, { -11201, 10, -4 }, { -28507, 10, -4 }, { 29342, 10, -4 }, { 29456, 10, -4 }, { 43447, 10, -4 }, { -26934, 10, -4 }, { -952, 10, -3 }, { -8089, 10, -4 }, { -25341, 10, -4 }, { -21996, 10, -4 }, { -4493, 10, -4 }, { -7325, 10, -4 } }, z { { 3754, 10, -4 }, { 11452, 10, -4 }, { 11279, 10, -4 }, { -9959, 10, -4 }, { 3714, 10, -4 }, { -3205, 10, -4 }, { -4051, 10, -4 }, { -616, 10, -4 }, { 2542, 10, -4 }, { 3011, 10, -4 }, { -10126, 10, -4 }, { 1439, 10, -4 }, { -3853, 10, -4 }, { -1126, 10, -4 }, { 444, 10, -4 }, { 564, 10, -3 }, { -5542, 10, -4 }, { -17551, 10, -4 }, { 4558, 10, -4 }, { -2006, 10, -4 }, { 8239, 10, -4 }, { 1963, 10, -4 }, { 13088, 10, -4 }, { -14003, 10, -4 }, { -12164, 10, -4 }, { 256, 10, -3 }, { -8318, 10, -4 }, { 5524, 10, -4 }, { 41, 10, -3 }, { 13961, 10, -4 }, { -16824, 10, -4 }, { -16261, 10, -4 }, { -7866, 10, -4 }, { 9111, 10, -4 }, { 264, 10, -3 }, { -4728, 10, -4 }, { -10264, 10, -4 }, { 6681, 10, -4 }, { 7092, 10, -4 }, { 14766, 10, -4 }, { -11967, 10, -4 }, { -12109, 10, -4 }, { -24414, 10, -4 }, { -21789, 10, -4 }, { -17053, 10, -4 }, { 11222, 10, -4 }, { 10835, 10, -4 }, { -9188, 10, -4 }, { -7794, 10, -4 }, { 15291, 10, -4 }, { 13793, 10, -4 }, { 7264, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033F02A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 115235, 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 { 30506, 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 { "10864689 126 17981324491560912364", "1100329 8 18410293609696930753", "13402501 40 18271522005477935531", "14295343 760 17843988982919543806", "14466204 15 18336823108979580458", "18336668 15 18259987059034720252", "20642791 178 18337402539049583381", "20721686 56 18265050409128821939", "3052486 1 18336253566693977986", "338550 245 18335983163895295980", "463206 1 18409736165913279865", "57676310 188 18117847814500045540", "59567204 34 18411699877122441464", "6437827 68 18411140255125466773", "9543594 6 18341041995451219808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 1218, 10, -2 }, { 492, 10, -2 }, { 104, 10, -2 }, { 696, 10, -2 }, { 277, 10, -2 }, { -2, 10, -1 }, { -647, 10, -2 }, { 115, 10, -2 }, { 29, 10, -2 }, { -83, 10, -2 }, { 8, 10, -1 }, { 28, 10, -2 }, { -145, 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 { 825807, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2625, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 54, 29, 6, 12, 85, 91, 72, 18, 73, 99, 93, 74, 104, 101, 97, 24, 90, 110, 68, 30, 32, 70, 143, 106, 79, 40, 51, 134, 26, 137, 10, 8, 42, 57, 27, 45, 69, 37, 112, 33, 102, 81, 47, 121, 129, 86, 60, 19, 119, 142, 126, 36, 127, 50, 48, 21, 117, 107, 95, 53, 64, 88, 108, 116, 38, 123, 31, 55, 139, 120, 135, 136, 20, 41, 46, 25, 100, 15, 113, 118, 56, 22, 115, 4, 49, 94, 80, 87, 39, 144, 114, 138, 65, 71, 130, 84, 132, 103, 109, 2, 9, 124, 35, 77, 125, 61, 98, 62, 23, 44, 78, 92, 63, 131, 83, 28, 43, 122, 66, 133, 13, 128, 3, 58, 141, 52, 82, 145, 76, 34, 7, 14, 96, 16, 140, 105, 5, 11, 59, 17, 111, 75, 67, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.3", "10 0.23", "12 0.23", "13 0.09", "14 -0.29", "16 -0.29", "2 -0.3", "21 0.06", "22 0.66", "23 0.1", "24 0.1", "27 0.1", "28 0.1", "3 -0.65", "37 0.15", "4 -0.57", "40 0.15", "5 -0.05", "52 0.5", "6 -0.05", "7 0.09", "8 -0.05", "9 -0.05" } }, { 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 { 142, 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 { "6", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 22 anion" } } }, count { heavy-atom 22, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }