PC-Compounds ::= { { id { id cid 25924808 }, 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, 55, 56, 57, 58 }, element { s, o, o, o, o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 16, 16, 17, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 30, 30, 31, 32, 32, 32 }, aid2 { 18, 22, 9, 11, 13, 26, 19, 29, 58, 29, 19, 27, 28, 18, 23, 19, 21, 33, 14, 15, 16, 13, 17, 14, 18, 20, 15, 34, 35, 17, 36, 37, 29, 38, 39, 40, 41, 42, 23, 24, 25, 30, 43, 31, 44, 32, 45, 46, 47, 48, 49, 50, 51, 52, 31, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 21, bottom 19, below 33, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 18, lbottom 20, right 14, rtop 34, rbottom 10, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 42759, 10, -4 }, { -41191, 10, -4 }, { -30384, 10, -4 }, { -63746, 10, -4 }, { 5674, 10, -4 }, { 13282, 10, -4 }, { -60608, 10, -4 }, { 45718, 10, -4 }, { -48103, 10, -4 }, { 1, 10, -3 }, { -27637, 10, -4 }, { 22105, 10, -4 }, { -22247, 10, -4 }, { 14424, 10, -4 }, { -8424, 10, -4 }, { -538, 10, -3 }, { -19202, 10, -4 }, { 36771, 10, -4 }, { -58171, 10, -4 }, { 16063, 10, -4 }, { -5499, 10, -3 }, { 58868, 10, -4 }, { 58442, 10, -4 }, { 71008, 10, -4 }, { 70612, 10, -4 }, { -29653, 10, -4 }, { -69985, 10, -4 }, { -53959, 10, -4 }, { 11785, 10, -4 }, { 82906, 10, -4 }, { 82734, 10, -4 }, { -39478, 10, -4 }, { -40868, 10, -4 }, { 19142, 10, -4 }, { -4167, 10, -4 }, { 1063, 10, -4 }, { -23328, 10, -4 }, { 2333, 10, -3 }, { 7331, 10, -4 }, { -6181, 10, -3 }, { -47644, 10, -4 }, { -60793, 10, -4 }, { 7122, 10, -3 }, { 70594, 10, -4 }, { -1959, 10, -3 }, { -32096, 10, -4 }, { -78027, 10, -4 }, { -64667, 10, -4 }, { -74307, 10, -4 }, { -59363, 10, -4 }, { -5361, 10, -3 }, { -43794, 10, -4 }, { 92413, 10, -4 }, { 92088, 10, -4 }, { -49643, 10, -4 }, { -37068, 10, -4 }, { -39333, 10, -4 }, { 2763, 10, -4 } }, y { { 572, 10, -3 }, { -17499, 10, -4 }, { 4671, 10, -4 }, { -3705, 10, -4 }, { 22269, 10, -4 }, { 23282, 10, -4 }, { 974, 10, -3 }, { -6585, 10, -4 }, { -11802, 10, -4 }, { -11945, 10, -4 }, { -15588, 10, -4 }, { -3452, 10, -4 }, { -4473, 10, -4 }, { -10048, 10, -4 }, { -2652, 10, -4 }, { -23061, 10, -4 }, { -24883, 10, -4 }, { -2165, 10, -4 }, { -162, 10, -3 }, { 2681, 10, -4 }, { -22991, 10, -4 }, { 315, 10, -3 }, { -361, 10, -3 }, { 6849, 10, -4 }, { -6768, 10, -4 }, { 18094, 10, -4 }, { 20155, 10, -4 }, { 12105, 10, -4 }, { 1702, 10, -3 }, { 3604, 10, -4 }, { -3116, 10, -4 }, { 2662, 10, -3 }, { -6927, 10, -4 }, { -14567, 10, -4 }, { 5897, 10, -4 }, { -30395, 10, -4 }, { -33573, 10, -4 }, { 264, 10, -3 }, { -2977, 10, -4 }, { -28553, 10, -4 }, { -30185, 10, -4 }, { -19145, 10, -4 }, { 12096, 10, -4 }, { -12015, 10, -4 }, { 22186, 10, -4 }, { 18343, 10, -4 }, { 20746, 10, -4 }, { 29701, 10, -4 }, { 17954, 10, -4 }, { 19695, 10, -4 }, { 2962, 10, -4 }, { 15631, 10, -4 }, { 6376, 10, -4 }, { -5556, 10, -4 }, { 22684, 10, -4 }, { 26524, 10, -4 }, { 36961, 10, -4 }, { 31512, 10, -4 } }, z { { 12771, 10, -4 }, { 4762, 10, -4 }, { 17657, 10, -4 }, { 9831, 10, -4 }, { -23587, 10, -4 }, { -2228, 10, -4 }, { -8766, 10, -4 }, { -9702, 10, -4 }, { -6306, 10, -4 }, { 5978, 10, -4 }, { 5197, 10, -4 }, { -2662, 10, -4 }, { 11676, 10, -4 }, { 639, 10, -3 }, { 12067, 10, -4 }, { -499, 10, -4 }, { -89, 10, -3 }, { -1175, 10, -4 }, { -1001, 10, -4 }, { -15083, 10, -4 }, { -13987, 10, -4 }, { 7186, 10, -4 }, { -5045, 10, -4 }, { 13195, 10, -4 }, { -11467, 10, -4 }, { 12887, 10, -4 }, { -4727, 10, -4 }, { -2156, 10, -3 }, { -12629, 10, -4 }, { 6631, 10, -4 }, { -5542, 10, -4 }, { 20629, 10, -4 }, { -12918, 10, -4 }, { 15102, 10, -4 }, { 1727, 10, -3 }, { -5287, 10, -4 }, { -5941, 10, -4 }, { -23294, 10, -4 }, { -18504, 10, -4 }, { -7455, 10, -4 }, { -17752, 10, -4 }, { -22424, 10, -4 }, { 22698, 10, -4 }, { -20979, 10, -4 }, { 14289, 10, -4 }, { 2213, 10, -4 }, { -12118, 10, -4 }, { -4227, 10, -4 }, { 5067, 10, -4 }, { -273, 10, -2 }, { -2752, 10, -3 }, { -19612, 10, -4 }, { 11112, 10, -4 }, { -10502, 10, -4 }, { 19643, 10, -4 }, { 3131, 10, -3 }, { 17074, 10, -4 }, { -22062, 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 "018B94C800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 987761, 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 { 50891, 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 { "11315181 36 18411144662162592426", "12104220 1 18341048536381014964", "12107698 1 16845852390662536800", "12166972 35 18261956370375450613", "13914758 101 18335135388943219466", "14028597 1 16009017351006670136", "14068700 675 18341610468574542333", "14251764 18 16081087091011397466", "14294032 229 17677608658342823188", "15183329 4 17385997399187309278", "15461852 350 17988927811998491134", "15849732 13 18410575110712847662", "21298829 104 18335985264287258469", "21792961 116 15140952947216559778", "22122407 14 16733277801678289108", "23559900 14 17774715475890791090", "2838139 119 17603583036952929685", "3009799 131 18409730664376164866", "4325135 7 14908183057775546731", "5969126 39 16200153175186737241", "6009941 240 14056721231851501552", "6081469 158 18341615889545664022", "999808 66 9079114492536287231" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62309, 10, -2 }, { 2213, 10, -2 }, { 242, 10, -2 }, { 178, 10, -2 }, { 2227, 10, -2 }, { 27, 10, -2 }, { -49, 10, -2 }, { 263, 10, -2 }, { -226, 10, -2 }, { -419, 10, -2 }, { 3, 10, -2 }, { -107, 10, -2 }, { 9, 10, -1 }, { 21, 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 { 1308712, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3546, 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, 62, 63, 56, 30, 13, 36, 50, 46, 60, 28, 38, 34, 57, 54, 59, 22, 33, 37, 32, 42, 52, 48, 61, 16, 49, 17, 44, 6, 53, 43, 55, 29, 27, 2, 31, 26, 47, 20, 41, 35, 58, 18, 45, 19, 10, 40, 15, 9, 21, 23, 25, 4, 24, 39, 14, 12, 51, 11, 3, 8, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 0.03", "11 0.08", "12 -0.09", "13 0.08", "14 -0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.33", "19 0.57", "2 -0.36", "20 0.2", "22 0.04", "23 0.23", "24 -0.15", "25 -0.15", "26 0.28", "27 0.3", "28 0.3", "29 0.66", "3 -0.36", "30 -0.15", "31 -0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "43 0.15", "44 0.15", "5 -0.65", "53 0.15", "54 0.15", "58 0.5", "6 -0.57", "7 -0.66", "8 -0.57", "9 0.34" } }, { 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, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "3 5 6 29 anion", "5 1 8 18 22 23 rings", "6 10 11 13 15 16 17 rings", "6 22 23 24 25 30 31 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }