PC-Compounds ::= { { id { id cid 53528886 }, 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 }, element { o, n, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 9, 4, 7, 9, 12, 16, 18, 5, 8, 19, 6, 20, 21, 7, 10, 11, 22, 23, 24, 12, 13, 25, 14, 26, 15, 14, 27, 28, 17, 29, 17, 30, 31, 32, 33, 34 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 8, below 19, parity any, 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 }, conformers { { x { { -6429, 10, -4 }, { 3186, 10, -4 }, { -30881, 10, -4 }, { 2345, 10, -4 }, { 16647, 10, -4 }, { 24851, 10, -4 }, { 16847, 10, -4 }, { -2747, 10, -4 }, { -7298, 10, -4 }, { 3867, 10, -3 }, { 226, 10, -2 }, { -20971, 10, -4 }, { 44513, 10, -4 }, { 36531, 10, -4 }, { -2619, 10, -3 }, { -42349, 10, -4 }, { -39715, 10, -4 }, { -29609, 10, -4 }, { -4329, 10, -4 }, { 19454, 10, -4 }, { 17784, 10, -4 }, { 3627, 10, -4 }, { -2904, 10, -4 }, { -12897, 10, -4 }, { 4484, 10, -3 }, { 16753, 10, -4 }, { 5532, 10, -3 }, { 41235, 10, -4 }, { -20979, 10, -4 }, { -51406, 10, -4 }, { -46784, 10, -4 }, { -20635, 10, -4 }, { -28897, 10, -4 }, { -38385, 10, -4 } }, y { { -19924, 10, -4 }, { 1093, 10, -4 }, { -6189, 10, -4 }, { 15832, 10, -4 }, { 2131, 10, -3 }, { 8846, 10, -4 }, { -2578, 10, -4 }, { 18846, 10, -4 }, { -782, 10, -3 }, { 7964, 10, -4 }, { -15201, 10, -4 }, { -2381, 10, -4 }, { -4695, 10, -4 }, { -1619, 10, -3 }, { 7166, 10, -4 }, { 779, 10, -4 }, { 9166, 10, -4 }, { -16025, 10, -4 }, { 20505, 10, -4 }, { 28722, 10, -4 }, { 25663, 10, -4 }, { 14216, 10, -4 }, { 29646, 10, -4 }, { 15099, 10, -4 }, { 16876, 10, -4 }, { -243, 10, -2 }, { -567, 10, -3 }, { -25989, 10, -4 }, { 12073, 10, -4 }, { -771, 10, -4 }, { 15941, 10, -4 }, { -13791, 10, -4 }, { -25907, 10, -4 }, { -15562, 10, -4 } }, z { { 5627, 10, -4 }, { 1633, 10, -4 }, { -4961, 10, -4 }, { -756, 10, -4 }, { 1138, 10, -4 }, { 244, 10, -4 }, { 1002, 10, -4 }, { -14891, 10, -4 }, { 3675, 10, -4 }, { -433, 10, -4 }, { 1148, 10, -4 }, { 3704, 10, -4 }, { -43, 10, -3 }, { 376, 10, -4 }, { 12151, 10, -4 }, { -2171, 10, -4 }, { 8432, 10, -4 }, { -15489, 10, -4 }, { 6525, 10, -4 }, { -6403, 10, -4 }, { 1113, 10, -3 }, { -22507, 10, -4 }, { -16695, 10, -4 }, { -1644, 10, -3 }, { -86, 10, -3 }, { 1695, 10, -4 }, { -971, 10, -4 }, { 407, 10, -4 }, { 20256, 10, -4 }, { -788, 10, -3 }, { 13011, 10, -4 }, { -21316, 10, -4 }, { -10881, 10, -4 }, { -2199, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0330C93600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 52503, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25457, 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 18202560696424311991", "104564 63 17970343715820335629", "10967382 1 18408606946434079978", "11132069 177 18412538791229763608", "11370993 70 16917067737302914487", "11471102 20 18408323289592792872", "11578080 2 17914301707005841721", "12236239 1 18273496767443219313", "12553582 1 18334853879712336842", "12670546 56 17846775208848779705", "13140716 1 18189617314435378090", "13675066 3 18334863813750055569", "14004511 7 18343589529437904433", "14178342 30 18048309235189898608", "14251717 144 18411135844499891774", "14790565 3 17903083562209985020", "15196674 1 18410295808746560216", "15442244 35 18341897363725841784", "15536298 74 18343864428846136568", "15848700 24 18408599254089630564", "15848702 151 18129947771351511726", "16945 1 18335989760959612480", "17357779 13 17968082123523271205", "17492 89 18201438129170089607", "1813 80 18115603559998783444", "18186145 218 17530682125828053330", "19141452 34 18272088266666597167", "200 152 18131345332550992727", "20645477 70 18410012109135513430", "21267235 1 18340779181812186298", "22094290 60 14057004931647294513", "23175994 123 17386012745305671029", "23184049 59 18408611339853145489", "23402539 116 18409161095957339654", "23402655 69 18341612603009537244", "23493267 7 15792003442280989253", "23559900 14 17703785942576433928", "2748010 2 17901956566863759760", "296302 2 18335987544830145804", "3286 77 17845923117391299376", "34934 24 18409164450595725842", "5104073 3 18412263964846798666", "69090 78 18342175561605738147", "6992083 37 18342746199909139949", "74978 22 18337113487301591691", "84936 182 17841994678505201576", "9709674 26 18342463685313493110", "9981440 41 17477190000258035337" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3546, 10, -1 }, { 797, 10, -2 }, { 205, 10, -2 }, { 104, 10, -2 }, { 6, 10, -2 }, { 12, 10, -2 }, { 27, 10, -2 }, { -119, 10, -2 }, { -23, 10, -2 }, { -6, 10, -1 }, { 33, 10, -2 }, { 89, 10, -2 }, { 7, 10, -2 }, { -71, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 774366, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1951, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 11, 5, 8, 10, 6, 15, 14, 12, 1, 9, 4, 7, 13, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.24", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.3", "17 -0.15", "18 0.26", "2 -0.48", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.05", "30 0.15", "31 0.15", "4 0.3", "5 0.14", "6 -0.14", "7 0.12", "9 0.71" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 26, 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 { "5", "1 1 acceptor", "1 3 cation", "5 2 4 5 6 7 rings", "5 3 12 15 16 17 rings", "6 6 7 10 11 13 14 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }