PC-Compounds ::= { { id { id cid 9797989 }, 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 }, element { 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, 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, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 12, 46, 25, 54, 7, 8, 9, 5, 6, 10, 26, 7, 27, 28, 8, 29, 30, 31, 32, 33, 34, 11, 35, 36, 13, 37, 38, 12, 14, 39, 15, 40, 16, 17, 41, 42, 43, 18, 19, 20, 44, 21, 45, 23, 47, 24, 48, 22, 49, 22, 50, 51, 25, 52, 25, 53 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 14, bottom 12, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 15, below 40, 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 }, conformers { { x { { -30825, 10, -4 }, { -6967, 10, -3 }, { 1557, 10, -4 }, { 2947, 10, -3 }, { 18471, 10, -4 }, { 23296, 10, -4 }, { 7178, 10, -4 }, { 11847, 10, -4 }, { -9555, 10, -4 }, { 40204, 10, -4 }, { -2156, 10, -3 }, { -26468, 10, -4 }, { 49705, 10, -4 }, { -33061, 10, -4 }, { -38057, 10, -4 }, { 61123, 10, -4 }, { 46936, 10, -4 }, { -35478, 10, -4 }, { -50976, 10, -4 }, { 69936, 10, -4 }, { 55749, 10, -4 }, { 67248, 10, -4 }, { -4616, 10, -3 }, { -61659, 10, -4 }, { -59251, 10, -4 }, { 34003, 10, -4 }, { 22484, 10, -4 }, { 14353, 10, -4 }, { 30947, 10, -4 }, { 19547, 10, -4 }, { -326, 10, -4 }, { 10907, 10, -4 }, { 1582, 10, -3 }, { 7481, 10, -4 }, { -617, 10, -3 }, { -13113, 10, -4 }, { 35732, 10, -4 }, { 46016, 10, -4 }, { -18557, 10, -4 }, { -18307, 10, -4 }, { -3785, 10, -3 }, { -29251, 10, -4 }, { -40644, 10, -4 }, { 63301, 10, -4 }, { 38068, 10, -4 }, { -22992, 10, -4 }, { -25316, 10, -4 }, { -53156, 10, -4 }, { 78887, 10, -4 }, { 53668, 10, -4 }, { 74111, 10, -4 }, { -44149, 10, -4 }, { -71835, 10, -4 }, { -66177, 10, -4 } }, y { { 1856, 10, -3 }, { -2824, 10, -3 }, { 17596, 10, -4 }, { 9923, 10, -4 }, { -368, 10, -4 }, { 22566, 10, -4 }, { 57, 10, -2 }, { 27875, 10, -4 }, { 22974, 10, -4 }, { 4112, 10, -4 }, { 13312, 10, -4 }, { 7812, 10, -4 }, { -4789, 10, -4 }, { 19951, 10, -4 }, { -1857, 10, -4 }, { 668, 10, -4 }, { -18348, 10, -4 }, { -15435, 10, -4 }, { 3094, 10, -4 }, { -7584, 10, -4 }, { -266, 10, -2 }, { -21217, 10, -4 }, { -24348, 10, -4 }, { -5817, 10, -4 }, { -19539, 10, -4 }, { 12807, 10, -4 }, { -895, 10, -3 }, { -4204, 10, -4 }, { 30354, 10, -4 }, { 20422, 10, -4 }, { -2185, 10, -4 }, { 8124, 10, -4 }, { 3142, 10, -3 }, { 3654, 10, -3 }, { 25749, 10, -4 }, { 32248, 10, -4 }, { -1356, 10, -4 }, { 12211, 10, -4 }, { 4759, 10, -4 }, { 2817, 10, -4 }, { 27886, 10, -4 }, { 24523, 10, -4 }, { 12713, 10, -4 }, { 11277, 10, -4 }, { -22684, 10, -4 }, { 23809, 10, -4 }, { -19263, 10, -4 }, { 13718, 10, -4 }, { -3394, 10, -4 }, { -37219, 10, -4 }, { -27643, 10, -4 }, { -35013, 10, -4 }, { -2014, 10, -4 }, { -37309, 10, -4 } }, z { { -12145, 10, -4 }, { 334, 10, -4 }, { 906, 10, -4 }, { -3731, 10, -4 }, { -913, 10, -4 }, { -9804, 10, -4 }, { 744, 10, -3 }, { -1153, 10, -4 }, { 8751, 10, -4 }, { -12892, 10, -4 }, { 9889, 10, -4 }, { -3773, 10, -4 }, { -5359, 10, -4 }, { 17636, 10, -4 }, { -2669, 10, -4 }, { 356, 10, -4 }, { -4212, 10, -4 }, { -1979, 10, -4 }, { -2375, 10, -4 }, { 7344, 10, -4 }, { 2776, 10, -4 }, { 8554, 10, -4 }, { -966, 10, -4 }, { -136, 10, -3 }, { -654, 10, -4 }, { 5862, 10, -4 }, { 4572, 10, -4 }, { -10341, 10, -4 }, { -10838, 10, -4 }, { -199, 10, -2 }, { 856, 10, -3 }, { 17478, 10, -4 }, { 8449, 10, -4 }, { -6269, 10, -4 }, { 1883, 10, -3 }, { 407, 10, -3 }, { -21297, 10, -4 }, { -17507, 10, -4 }, { 16079, 10, -4 }, { -9125, 10, -4 }, { 11811, 10, -4 }, { 26842, 10, -4 }, { 20751, 10, -4 }, { -503, 10, -4 }, { -8744, 10, -4 }, { -14507, 10, -4 }, { -2185, 10, -4 }, { -2889, 10, -4 }, { 11847, 10, -4 }, { 3702, 10, -4 }, { 13992, 10, -4 }, { -417, 10, -4 }, { -1117, 10, -4 }, { 714, 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 "0095816500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 583418, 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 { 40596, 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 67 16772972285477347729", "10571361 74 18336260133699882970", "10670039 82 13623518031384897774", "10939801 23 18129379462101454406", "11809386 21 18409731738255249601", "12107183 9 18270977769372704745", "12166972 35 18113621205000714636", "12596602 18 17845935131242917370", "12616971 3 18115042809316959156", "12633257 1 15338828802638387244", "12760667 363 18273214223130545223", "13782708 43 17967533488653577223", "13885169 86 10303801112488115650", "14211702 104 18342182120485373798", "14251751 18 18408885139670557468", "14347332 77 18408886235040412877", "14951699 99 11095892583087530043", "15019793 15 17763464315444595863", "15183329 4 18186524302243208426", "15188451 53 18272647935465353920", "15519825 34 14691992748554590871", "15728490 51 18341890810613284118", "17780758 139 18060419084560063657", "17857418 61 18410858750447715402", "19784866 240 18410296912922829637", "1979834 28 17203339904984229046", "20028762 73 18411137992490617566", "20567600 247 18408603673352697242", "20567600 70 18412261766081907570", "20691028 202 9799397924157913946", "21033648 29 13973425534367301633", "21033650 10 16660915592023775749", "21197605 99 18413388735890080142", "21223535 225 15430305894031869535", "21315764 119 17748823025598249159", "21585481 104 17022614282981552591", "21585483 132 18266159794776421031", "22393880 68 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}, value fvec { { 49777, 10, -2 }, { 195, 10, -1 }, { 329, 10, -2 }, { 108, 10, -2 }, { 578, 10, -2 }, { 44, 10, -2 }, { -14, 10, -2 }, { 1795, 10, -2 }, { -107, 10, -2 }, { -135, 10, -2 }, { -27, 10, -2 }, { 16, 10, -2 }, { -48, 10, -2 }, { -156, 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 { 1046134, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2798, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 15, 45, 33, 24, 31, 14, 41, 11, 16, 26, 39, 23, 21, 18, 42, 30, 19, 10, 7, 25, 38, 32, 12, 40, 5, 20, 43, 34, 27, 17, 6, 29, 22, 35, 44, 13, 36, 4, 2, 3, 9, 8, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.68", "10 0.14", "12 0.42", "13 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "3 -0.81", "44 0.15", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.45", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 72, 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 { "8", "1 1 acceptor", "1 1 donor", "1 14 hydrophobe", "1 2 donor", "1 3 cation", "6 13 16 17 20 21 22 rings", "6 15 18 19 23 24 25 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 25, 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 2 } } }