PC-Compounds ::= { { id { id cid 11762 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 9, 35, 10, 36, 4, 5, 9, 6, 10, 7, 11, 8, 12, 13, 17, 14, 18, 15, 16, 19, 23, 20, 24, 15, 25, 16, 26, 27, 28, 21, 29, 22, 30, 21, 31, 22, 32, 33, 34 }, order { single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -325, 10, -4 }, { 324, 10, -4 }, { 6711, 10, -4 }, { -6711, 10, -4 }, { 16766, 10, -4 }, { -16766, 10, -4 }, { 29641, 10, -4 }, { -29641, 10, -4 }, { 9314, 10, -4 }, { -9314, 10, -4 }, { 14325, 10, -4 }, { -14325, 10, -4 }, { 32083, 10, -4 }, { -32083, 10, -4 }, { 21975, 10, -4 }, { -21975, 10, -4 }, { 39696, 10, -4 }, { -39695, 10, -4 }, { 24431, 10, -4 }, { -24432, 10, -4 }, { 37094, 10, -4 }, { -37093, 10, -4 }, { 4631, 10, -4 }, { -463, 10, -3 }, { 41905, 10, -4 }, { -41906, 10, -4 }, { 24152, 10, -4 }, { -24152, 10, -4 }, { 49666, 10, -4 }, { -49666, 10, -4 }, { 22417, 10, -4 }, { -22417, 10, -4 }, { 44958, 10, -4 }, { -44956, 10, -4 }, { 3396, 10, -4 }, { -3397, 10, -4 } }, y { { -22991, 10, -4 }, { -22992, 10, -4 }, { -5974, 10, -4 }, { -5974, 10, -4 }, { 2491, 10, -4 }, { 2491, 10, -4 }, { 2107, 10, -4 }, { 2106, 10, -4 }, { -14692, 10, -4 }, { -14693, 10, -4 }, { 1133, 10, -3 }, { 1133, 10, -3 }, { -6731, 10, -4 }, { -6732, 10, -4 }, { -15071, 10, -4 }, { -15071, 10, -4 }, { 10572, 10, -4 }, { 10573, 10, -4 }, { 19669, 10, -4 }, { 1967, 10, -3 }, { 19291, 10, -4 }, { 19292, 10, -4 }, { 12037, 10, -4 }, { 12037, 10, -4 }, { -7192, 10, -4 }, { -7194, 10, -4 }, { -21809, 10, -4 }, { -2181, 10, -3 }, { 10446, 10, -4 }, { 10447, 10, -4 }, { 26462, 10, -4 }, { 26464, 10, -4 }, { 25786, 10, -4 }, { 25788, 10, -4 }, { -28236, 10, -4 }, { -28239, 10, -4 } }, z { { 18348, 10, -4 }, { -18346, 10, -4 }, { 2829, 10, -4 }, { -2829, 10, -4 }, { -2119, 10, -4 }, { 2119, 10, -4 }, { 3744, 10, -4 }, { -3744, 10, -4 }, { 13406, 10, -4 }, { -13406, 10, -4 }, { -12756, 10, -4 }, { 12756, 10, -4 }, { 14382, 10, -4 }, { -14381, 10, -4 }, { 19171, 10, -4 }, { -19171, 10, -4 }, { -1203, 10, -4 }, { 1203, 10, -4 }, { -17545, 10, -4 }, { 17543, 10, -4 }, { -1178, 10, -3 }, { 11779, 10, -4 }, { -17619, 10, -4 }, { 1762, 10, -3 }, { 19039, 10, -4 }, { -19038, 10, -4 }, { 27416, 10, -4 }, { -27415, 10, -4 }, { 3151, 10, -4 }, { -3151, 10, -4 }, { -25777, 10, -4 }, { 25775, 10, -4 }, { -15513, 10, -4 }, { 15511, 10, -4 }, { 25642, 10, -4 }, { -2564, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00002DF200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 80258, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30501, 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 { "10165383 225 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{ 49, 10, -2 }, { -286, 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 { 1010859, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2285, 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 "2010.05.05" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.53", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "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 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "36 0.45", "9 0.08" } }, { 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 { 1, 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 { "6", "1 1 donor", "1 2 donor", "6 3 5 7 9 13 15 rings", "6 4 6 8 10 14 16 rings", "6 5 7 11 17 19 21 rings", "6 6 8 12 18 20 22 rings" } } }, count { heavy-atom 22, 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 5 } } }