PC-Compounds ::= { { id { id cid 43518582 }, 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 }, element { cl, f, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18 }, aid2 { 17, 19, 5, 6, 8, 11, 20, 9, 10, 12, 26, 27, 9, 13, 10, 12, 15, 16, 14, 14, 21, 22, 17, 23, 18, 24, 19, 19, 25 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single } }, 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 }, conformers { { x { { 38544, 10, -4 }, { 56498, 10, -4 }, { -38047, 10, -4 }, { 2801, 10, -4 }, { -24561, 10, -4 }, { -4344, 10, -3 }, { -44644, 10, -4 }, { -8961, 10, -4 }, { -21362, 10, -4 }, { -33363, 10, -4 }, { 16488, 10, -4 }, { -33354, 10, -4 }, { -9175, 10, -4 }, { -20862, 10, -4 }, { 20345, 10, -4 }, { 26131, 10, -4 }, { 33845, 10, -4 }, { 3963, 10, -3 }, { 43487, 10, -4 }, { 1204, 10, -4 }, { -104, 10, -4 }, { -1999, 10, -3 }, { 12944, 10, -4 }, { 23238, 10, -4 }, { 47138, 10, -4 }, { -44962, 10, -4 }, { -53417, 10, -4 } }, y { { 2085, 10, -3 }, { 2641, 10, -4 }, { -19126, 10, -4 }, { -10495, 10, -4 }, { -19729, 10, -4 }, { -6706, 10, -4 }, { 22257, 10, -4 }, { -2876, 10, -4 }, { -7663, 10, -4 }, { 615, 10, -4 }, { -7119, 10, -4 }, { 13949, 10, -4 }, { 10469, 10, -4 }, { 1853, 10, -3 }, { 3903, 10, -4 }, { -14806, 10, -4 }, { 7235, 10, -4 }, { -11476, 10, -4 }, { -453, 10, -4 }, { -20459, 10, -4 }, { 15028, 10, -4 }, { 2875, 10, -3 }, { 9853, 10, -4 }, { -2341, 10, -3 }, { -17456, 10, -4 }, { 29979, 10, -4 }, { 1849, 10, -3 } }, z { { -15475, 10, -4 }, { -481, 10, -4 }, { -8993, 10, -4 }, { 3829, 10, -4 }, { -5928, 10, -4 }, { -6116, 10, -4 }, { 3319, 10, -4 }, { 3526, 10, -4 }, { -1089, 10, -4 }, { -1208, 10, -4 }, { 2696, 10, -4 }, { 3284, 10, -4 }, { 7967, 10, -4 }, { 7852, 10, -4 }, { -4934, 10, -4 }, { 9218, 10, -4 }, { -6045, 10, -4 }, { 8104, 10, -4 }, { 474, 10, -4 }, { 2565, 10, -4 }, { 11923, 10, -4 }, { 11542, 10, -4 }, { -1023, 10, -3 }, { 15198, 10, -4 }, { 13184, 10, -4 }, { 9858, 10, -4 }, { -47, 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 "02980A7600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 654776, 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 { 45845, 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 { "10062212 137 18409444778367736635", "10498660 4 18130792239326346528", "10616163 171 18343019999442299871", "12107183 9 17832982746206478266", "12173636 292 18128532674581042141", "12236239 1 18408039598370837506", "12390115 104 17416138187708602897", "12403814 3 18113900408383018773", "12553582 1 18056749052286273255", "12616971 3 18260271828140518344", "13167823 11 18408602556703437122", "13583140 156 17314514717124714297", "14386348 63 16272209695351036550", "14739800 52 18125707123451527072", "14790565 3 17913781513979593873", "15342168 16 17459208385180753516", "15669948 3 18272364274334653639", "16752209 62 18201708562006927599", "17492 89 18410857637783134826", "18186145 218 16805042904285288586", "18681886 176 18342734148700431954", "19050596 39 18335420145100591632", "200 152 18335978744125820602", "20279233 1 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16302918132114071284", "633830 44 17894356548929088482", "67856867 119 18336822091647032320", "9709674 26 18412269415118637438", "9971528 1 18261109639643771718", "9981440 41 17469042619745158616" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35981, 10, -2 }, { 1052, 10, -2 }, { 214, 10, -2 }, { 102, 10, -2 }, { 335, 10, -2 }, { 46, 10, -2 }, { -11, 10, -2 }, { 166, 10, -2 }, { -13, 10, -1 }, { -88, 10, -2 }, { -24, 10, -2 }, { 23, 10, -2 }, { 15, 10, -2 }, { -231, 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 { 781311, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1974, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 23, 2, 11, 5, 26, 18, 15, 24, 9, 4, 20, 13, 8, 10, 22, 3, 12, 7, 14, 25, 19, 21, 16, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 0.29", "11 0.1", "12 0.1", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 0.19", "2 -0.19", "20 0.4", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "3 0.24", "4 -0.6", "5 -0.41", "6 -0.41", "7 -0.9", "8 0.1", "9 0.29" } }, { 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 { 2, 10, 0 } }, { 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 { "9", "1 4 cation", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "5 3 5 6 9 10 rings", "6 11 15 16 17 18 19 rings", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }