PC-Compounds ::= { { id { id cid 5361202 }, 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 }, element { s, o, o, o, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 22, 23, 24, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 14, 19, 16, 20, 25, 21, 37, 21, 22, 24, 28, 12, 29, 25, 14, 16, 17, 15, 22, 34, 23, 25, 41, 42, 15, 30, 16, 31, 18, 21, 19, 20, 32, 33, 35, 36, 23, 24, 26, 27, 38, 28, 39, 40, 43, 44, 45 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 10, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 11, top 14, bottom 16, below 31, parity clockwise, type tetrahedral }, planar { left 12, ltop -1, lbottom 8, right 23, rtop 24, rbottom 22, parity opposite, 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 }, conformers { { x { { -7875, 10, -4 }, { 913, 10, -4 }, { -53264, 10, -4 }, { -3051, 10, -3 }, { -2791, 10, -3 }, { 30777, 10, -4 }, { 52123, 10, -4 }, { 57047, 10, -4 }, { -68418, 10, -4 }, { -12351, 10, -4 }, { 16843, 10, -4 }, { 4782, 10, -3 }, { -74635, 10, -4 }, { -846, 10, -3 }, { 4919, 10, -4 }, { -1969, 10, -4 }, { -23489, 10, -4 }, { -30266, 10, -4 }, { -25563, 10, -4 }, { -43148, 10, -4 }, { -27481, 10, -4 }, { 28492, 10, -4 }, { 39353, 10, -4 }, { 3996, 10, -3 }, { -65672, 10, -4 }, { 30138, 10, -4 }, { 36687, 10, -4 }, { 50045, 10, -4 }, { 65892, 10, -4 }, { -14526, 10, -4 }, { 702, 10, -3 }, { -27078, 10, -4 }, { -3149, 10, -3 }, { 16722, 10, -4 }, { -41616, 10, -4 }, { -46461, 10, -4 }, { -33236, 10, -4 }, { 1956, 10, -3 }, { 32229, 10, -4 }, { 58874, 10, -4 }, { -84288, 10, -4 }, { -71879, 10, -4 }, { 73116, 10, -4 }, { 71312, 10, -4 }, { 60354, 10, -4 } }, y { { -10133, 10, -4 }, { 26508, 10, -4 }, { -8961, 10, -4 }, { 25654, 10, -4 }, { 698, 10, -3 }, { 23114, 10, -4 }, { -10699, 10, -4 }, { -10597, 10, -4 }, { -18138, 10, -4 }, { 11215, 10, -4 }, { 6721, 10, -4 }, { -536, 10, -4 }, { -12394, 10, -4 }, { 7863, 10, -4 }, { 14921, 10, -4 }, { 19408, 10, -4 }, { 6372, 10, -4 }, { -4209, 10, -4 }, { -12168, 10, -4 }, { -9649, 10, -4 }, { 12716, 10, -4 }, { 11756, 10, -4 }, { 1426, 10, -4 }, { -6295, 10, -4 }, { -13568, 10, -4 }, { -10208, 10, -4 }, { -17485, 10, -4 }, { -17498, 10, -4 }, { -12114, 10, -4 }, { 12983, 10, -4 }, { 23299, 10, -4 }, { -22872, 10, -4 }, { -9336, 10, -4 }, { -31, 10, -2 }, { -20076, 10, -4 }, { -405, 10, -3 }, { 30286, 10, -4 }, { -8129, 10, -4 }, { -22139, 10, -4 }, { -21677, 10, -4 }, { -15344, 10, -4 }, { -8542, 10, -4 }, { -19952, 10, -4 }, { -2786, 10, -4 }, { -15088, 10, -4 } }, z { { -18405, 10, -4 }, { 8827, 10, -4 }, { -6379, 10, -4 }, { 1321, 10, -3 }, { 26155, 10, -4 }, { -2224, 10, -4 }, { 11795, 10, -4 }, { -11234, 10, -4 }, { 8322, 10, -4 }, { -3267, 10, -4 }, { -11606, 10, -4 }, { -14421, 10, -4 }, { -13056, 10, -4 }, { -16843, 10, -4 }, { -13726, 10, -4 }, { -523, 10, -4 }, { 2806, 10, -4 }, { -2248, 10, -4 }, { -14402, 10, -4 }, { 3447, 10, -4 }, { 15457, 10, -4 }, { -6068, 10, -4 }, { -4776, 10, -4 }, { 7637, 10, -4 }, { -2722, 10, -4 }, { 16437, 10, -4 }, { 26658, 10, -4 }, { 23377, 10, -4 }, { -22228, 10, -4 }, { -24408, 10, -4 }, { -20483, 10, -4 }, { -1265, 10, -3 }, { -23168, 10, -4 }, { -1426, 10, -3 }, { 6501, 10, -4 }, { 12244, 10, -4 }, { 21416, 10, -4 }, { 1565, 10, -3 }, { 35328, 10, -4 }, { 27989, 10, -4 }, { -12039, 10, -4 }, { -22027, 10, -4 }, { -19804, 10, -4 }, { -24068, 10, -4 }, { -31188, 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 "0051CE3200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 687525, 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 { 66293, 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 { "10319926 262 17346322548743518514", "10928967 22 18261104133206288714", "11135926 11 16878524353782248482", "11370993 144 16200141038215851784", "11545043 162 17203333252274766536", "117089 54 18194409888185525910", "11991303 11 16881305988887962469", "12596602 18 18342739624277527408", "13004483 165 18271518797464828709", "13533116 47 18260543472016268305", "13782708 43 18191019218074603567", "13911987 19 16372163021295110622", "14705955 166 16271654403345832571", "14790565 3 12613569335653291535", "15183329 4 17458056063415457239", "15295992 7 15697995185695928140", "15537594 2 18040432226493898822", "15840311 113 12103303633213185091", "16760501 71 13326567497259144515", "17134984 74 17531530991733562994", "20567600 234 14404901457722019739", "21033648 29 16701732753095494544", "21285901 2 15864056677006473719", "235170 7 14924234798455339870", "3004659 81 18409450310195943381", "345986 75 18410564076688598321", "3472631 163 12035453860777628006", "392239 28 15051737482257998115", "397830 11 13398065491966625767", "46194498 28 15502373469384265718", "474 4 11240006676004741124", "57724786 102 13973671859210563402", "58260988 647 17312816057643328091", "59682541 52 17168135780630803119" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53378, 10, -2 }, { 1604, 10, -2 }, { 247, 10, -2 }, { 231, 10, -2 }, { 836, 10, -2 }, { 172, 10, -2 }, { 116, 10, -2 }, { 409, 10, -2 }, { -1185, 10, -2 }, { -367, 10, -2 }, { -33, 10, -2 }, { 154, 10, -2 }, { -44, 10, -2 }, { 28, 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 { 1126197, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3005, 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, 27, 17, 26, 11, 15, 20, 30, 28, 21, 31, 7, 23, 32, 25, 18, 24, 33, 10, 34, 22, 36, 13, 3, 29, 6, 14, 12, 16, 9, 2, 35, 5, 8, 4, 19 } } } } }, 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 -0.45", "10 -0.39", "11 -0.65", "12 -0.51", "13 -0.8", "14 0.44", "15 0.28", "16 0.58", "17 0.12", "18 -0.28", "19 0.37", "2 -0.57", "20 0.42", "21 0.71", "22 0.63", "23 0.53", "24 0.05", "25 0.78", "26 -0.15", "27 -0.15", "28 -0.01", "29 0.28", "3 -0.43", "34 0.37", "37 0.5", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.37", "42 0.37", "5 -0.57", "6 -0.57", "7 -0.28", "8 -0.22", "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 { 96, 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 { "13", "1 11 donor", "1 12 acceptor", "1 13 donor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 4 5 21 anion", "4 10 14 15 16 rings", "5 7 24 26 27 28 rings", "6 1 10 14 17 18 19 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }