PC-Compounds ::= { { id { id cid 7131003 }, 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, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 6, 8, 21, 34, 21, 8, 13, 6, 10, 11, 13, 8, 9, 16, 17, 21, 14, 22, 15, 23, 14, 15, 20, 24, 26, 27, 18, 25, 19, 28, 19, 29, 30, 31, 32, 33 }, order { single, single, single, single, double, double, single, single, double, single, double, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 2418, 10, -4 }, { -32613, 10, -4 }, { -38087, 10, -4 }, { -8513, 10, -4 }, { 25371, 10, -4 }, { 11576, 10, -4 }, { -21092, 10, -4 }, { -9417, 10, -4 }, { -33412, 10, -4 }, { 35473, 10, -4 }, { 28606, 10, -4 }, { 52049, 10, -4 }, { 4996, 10, -4 }, { 48814, 10, -4 }, { 41945, 10, -4 }, { -20088, 10, -4 }, { -44585, 10, -4 }, { -31261, 10, -4 }, { -4351, 10, -3 }, { 6631, 10, -3 }, { -34977, 10, -4 }, { 33243, 10, -4 }, { 21009, 10, -4 }, { 9043, 10, -4 }, { -1071, 10, -3 }, { 56596, 10, -4 }, { 44343, 10, -4 }, { -54188, 10, -4 }, { -30433, 10, -4 }, { -52209, 10, -4 }, { 67943, 10, -4 }, { 72949, 10, -4 }, { 69193, 10, -4 }, { -33678, 10, -4 } }, y { { -3276, 10, -4 }, { 17289, 10, -4 }, { 22897, 10, -4 }, { 15637, 10, -4 }, { 2823, 10, -4 }, { 6544, 10, -4 }, { -5284, 10, -4 }, { 2966, 10, -4 }, { 82, 10, -4 }, { 12264, 10, -4 }, { -10218, 10, -4 }, { -4379, 10, -4 }, { 17974, 10, -4 }, { 8663, 10, -4 }, { -1382, 10, -3 }, { -18998, 10, -4 }, { -8166, 10, -4 }, { -27246, 10, -4 }, { -21831, 10, -4 }, { -8231, 10, -4 }, { 1431, 10, -3 }, { 22497, 10, -4 }, { -17844, 10, -4 }, { 27711, 10, -4 }, { -23523, 10, -4 }, { 16111, 10, -4 }, { -24007, 10, -4 }, { -4069, 10, -4 }, { -37883, 10, -4 }, { -28253, 10, -4 }, { -1878, 10, -3 }, { -238, 10, -3 }, { -6566, 10, -4 }, { 26872, 10, -4 } }, z { { -1155, 10, -4 }, { 17532, 10, -4 }, { -3804, 10, -4 }, { -7013, 10, -4 }, { -1195, 10, -4 }, { -3168, 10, -4 }, { -2233, 10, -4 }, { -366, 10, -3 }, { 1674, 10, -4 }, { -3024, 10, -4 }, { 2548, 10, -4 }, { 2632, 10, -4 }, { -6709, 10, -4 }, { -111, 10, -3 }, { 4462, 10, -4 }, { -4813, 10, -4 }, { 2984, 10, -4 }, { -3501, 10, -4 }, { 396, 10, -4 }, { 4676, 10, -4 }, { 4479, 10, -4 }, { -5933, 10, -4 }, { 4068, 10, -4 }, { -905, 10, -3 }, { -7956, 10, -4 }, { -2548, 10, -4 }, { 7394, 10, -4 }, { 6013, 10, -4 }, { -5536, 10, -4 }, { 1411, 10, -4 }, { 2223, 10, -4 }, { -1777, 10, -4 }, { 15103, 10, -4 }, { 19343, 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 "006CCF7B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 567487, 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 { 30505, 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 { "10616163 171 18411701001945612838", "11046707 91 18408882962095783791", "11315181 36 18410574002595220448", "11524674 6 17203604874760642094", "11545043 162 18060415824632244410", "11552529 35 18130502024080528391", "12107183 9 17978510832488529370", "12236239 1 18333733545602756486", "12633257 1 17703243913445556819", "13167823 11 18408884061961105682", "13288520 33 18335419079753692190", "13583140 156 16917060049527601946", "13675066 3 17703789223878531262", "14341114 176 18342461490463502448", "14420673 8 18268435620784456878", "15196674 1 18408321103570503294", "15326921 28 17760913057905635488", "15537594 2 17968381139568495962", "15788980 27 17095520695289432388", "17093844 174 18261667104317626104", "17349148 13 17167859760404722976", "17492 89 18046910652083859571", "17780758 139 18343298154566864320", "17804303 29 18271246118322092637", "17844677 252 18341337772801057128", "17857418 61 18335133211426474634", "1813 80 17458352922432454486", "19141452 34 18408886200490724981", "19489759 90 17561079176928915809", "200 152 18334292089410316474", "20281475 54 18335138730422481540", "20681677 274 18127409184076772369", "21033648 29 15841283574786152232", "21065198 48 18411422847094309124", "21236236 1 18411698794200073079", "21267235 1 18335426793742049302", "21673915 165 18409447007566955130", "22950370 63 18335140908171094166", "23402539 116 18040992930358090118", "23522609 53 18044403594407094924", "23559900 14 18268982262599017977", "25147074 1 18263097650359960885", "335352 9 18408882954344567727", "34934 24 18042117661796522857", "350125 39 18411703218638847657", "4214541 1 18411136935131363156", "4409770 3 18043238047018989037", "5104073 3 18412819201561104624", "5486654 36 18114753723494384387", "559249 180 18334852792737340723", "573450 72 18410853269716024458", "5924683 9 18271802466937550239", "633830 44 16732707138190508948", "77779 3 18410573998495288988", "9709674 26 18335708251723727994" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40958, 10, -2 }, { 1271, 10, -2 }, { 242, 10, -2 }, { 84, 10, -2 }, { 1326, 10, -2 }, { 27, 10, -2 }, { -18, 10, -2 }, { 37, 10, -1 }, { -226, 10, -2 }, { -282, 10, -2 }, { 12, 10, -2 }, { -36, 10, -2 }, { -23, 10, -2 }, { -101, 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 { 91002, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2211, 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, 4, 12, 9, 11, 8, 14, 5, 6, 10, 3, 13, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.28", "10 -0.15", "11 -0.15", "12 -0.14", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.14", "21 0.63", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "34 0.5", "4 -0.57", "5 0.05", "6 0.09", "7 0.05", "8 0.43", "9 0.09" } }, { 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 { 3, 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 2 acceptor", "1 3 acceptor", "3 2 3 21 anion", "5 1 4 6 8 13 rings", "6 5 10 11 12 14 15 rings", "6 7 9 16 17 18 19 rings" } } }, count { heavy-atom 21, 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 1 } } }