PC-Compounds ::= { { id { id cid 161413 }, 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 }, element { o, o, o, o, 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, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17 }, aid2 { 13, 31, 18, 32, 19, 33, 18, 6, 7, 20, 21, 8, 22, 23, 9, 10, 11, 12, 13, 18, 14, 24, 16, 25, 17, 26, 15, 15, 27, 28, 19, 29, 19, 30 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -46593, 10, -4 }, { -19773, 10, -4 }, { 61894, 10, -4 }, { -14832, 10, -4 }, { -1563, 10, -4 }, { 7178, 10, -4 }, { -16133, 10, -4 }, { 21815, 10, -4 }, { -24586, 10, -4 }, { -21245, 10, -4 }, { 30069, 10, -4 }, { 26733, 10, -4 }, { -38151, 10, -4 }, { -34807, 10, -4 }, { -43261, 10, -4 }, { 43597, 10, -4 }, { 40261, 10, -4 }, { -19298, 10, -4 }, { 48693, 10, -4 }, { 1929, 10, -4 }, { 136, 10, -4 }, { 5987, 10, -4 }, { 3627, 10, -4 }, { -14774, 10, -4 }, { 26187, 10, -4 }, { 20234, 10, -4 }, { -38785, 10, -4 }, { -53807, 10, -4 }, { 50116, 10, -4 }, { 44106, 10, -4 }, { -55569, 10, -4 }, { -1618, 10, -3 }, { 63682, 10, -4 } }, y { { 11617, 10, -4 }, { 22363, 10, -4 }, { 3031, 10, -4 }, { 22917, 10, -4 }, { -5662, 10, -4 }, { -5636, 10, -4 }, { -7609, 10, -4 }, { -3316, 10, -4 }, { 3258, 10, -4 }, { -20586, 10, -4 }, { -14182, 10, -4 }, { 964, 10, -3 }, { 1148, 10, -4 }, { -22697, 10, -4 }, { -11829, 10, -4 }, { -12038, 10, -4 }, { 11785, 10, -4 }, { 16852, 10, -4 }, { 945, 10, -4 }, { -13636, 10, -4 }, { 3524, 10, -4 }, { -15155, 10, -4 }, { 202, 10, -3 }, { -29153, 10, -4 }, { -24327, 10, -4 }, { 18141, 10, -4 }, { -32802, 10, -4 }, { -13626, 10, -4 }, { -20522, 10, -4 }, { 21948, 10, -4 }, { 8197, 10, -4 }, { 31491, 10, -4 }, { 12589, 10, -4 } }, z { { 3832, 10, -4 }, { -1352, 10, -3 }, { -3778, 10, -4 }, { 8661, 10, -4 }, { -5784, 10, -4 }, { 6901, 10, -4 }, { -3107, 10, -4 }, { 4043, 10, -4 }, { -868, 10, -4 }, { -2872, 10, -4 }, { 1632, 10, -4 }, { 3881, 10, -4 }, { 1607, 10, -4 }, { -397, 10, -4 }, { 1841, 10, -4 }, { -1007, 10, -4 }, { 1241, 10, -4 }, { -1099, 10, -4 }, { -1205, 10, -4 }, { -125, 10, -2 }, { -1154, 10, -3 }, { 12253, 10, -4 }, { 13923, 10, -4 }, { -4572, 10, -4 }, { 1743, 10, -4 }, { 575, 10, -3 }, { -207, 10, -4 }, { 376, 10, -3 }, { -2909, 10, -4 }, { 1111, 10, -4 }, { 5354, 10, -4 }, { -13604, 10, -4 }, { -3519, 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 "0002768500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 556972, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35578, 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 { "10498660 4 18260818293856437925", "10616163 171 18413108381055600550", "11552529 35 17631731715698511295", "12011746 2 18343293774275267621", "12107183 9 17760644764003253410", "12236239 1 17967532376135715286", "12390115 104 17985560961471270249", "13214271 11 18272651264423730607", "13897977 58 18410014333785680229", "14341114 176 18410862031850286782", "15196674 1 18412262873745788984", "20279233 1 11891333119356225872", "20510252 161 18411698772973163107", "20645477 70 17632304415723385366", "21267235 1 18337961198325134931", "21652331 79 18408602565308975084", "2297311 6 18342749536808734734", "23175994 123 16773802519091689035", "23402539 116 18410288137956360966", "23402655 69 18411700989471680250", "23557571 272 18343027721819339182", "23559900 14 18341888610793567128", "3268164 11 17676196970546563575", "3545911 37 18411700976386149356", "4028521 119 18187638081430094845", "4214541 1 18411418393265775770", "474 4 17531814683409043028", "5104073 3 18411979169828823570", "5281201 14 18412831270403355702", "542803 24 17748828531540535246", "58051976 100 18342458153548252478", "77779 3 18412263956293909770", "9709674 26 18411986857936827270" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36753, 10, -2 }, { 1124, 10, -2 }, { 222, 10, -2 }, { 79, 10, -2 }, { 996, 10, -2 }, { 36, 10, -2 }, { -6, 10, -2 }, { -66, 10, -2 }, { -16, 10, -2 }, { -197, 10, -2 }, { -12, 10, -2 }, { -14, 10, -2 }, { 2, 10, -1 }, { 4, 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 { 791353, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 202, 10, 0 } } } } }, 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, 10, 17, 15, 9, 11, 20, 13, 14, 16, 18, 21, 19, 8, 22, 4, 2, 3, 5, 12, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.63", "19 0.08", "2 -0.65", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "32 0.5", "33 0.45", "4 -0.57", "5 0.14", "6 0.14", "7 -0.14", "8 -0.14", "9 0.09" } }, { 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 { 4, 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 { "7", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "3 2 4 18 anion", "6 7 9 10 13 14 15 rings", "6 8 11 12 16 17 19 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 26 } } }