PC-Compounds ::= { { id { id cid 70834 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15 }, aid2 { 8, 10, 16, 34, 16, 5, 6, 17, 18, 7, 19, 20, 8, 21, 22, 9, 23, 24, 25, 26, 27, 28, 29, 11, 12, 14, 30, 15, 31, 14, 15, 16, 32, 33 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 { { -5004, 10, -4 }, { 5046, 10, -3 }, { 56541, 10, -4 }, { -39156, 10, -4 }, { -52826, 10, -4 }, { -28147, 10, -4 }, { -63789, 10, -4 }, { -14833, 10, -4 }, { -77293, 10, -4 }, { 7935, 10, -4 }, { 16679, 10, -4 }, { 12173, 10, -4 }, { 34176, 10, -4 }, { 29846, 10, -4 }, { 25339, 10, -4 }, { 47902, 10, -4 }, { -40019, 10, -4 }, { -363, 10, -2 }, { -51962, 10, -4 }, { -55741, 10, -4 }, { -27011, 10, -4 }, { -30942, 10, -4 }, { -64497, 10, -4 }, { -61228, 10, -4 }, { -12281, 10, -4 }, { -15727, 10, -4 }, { -84989, 10, -4 }, { -77, 10, -1 }, { -80273, 10, -4 }, { 13343, 10, -4 }, { 5694, 10, -4 }, { 36574, 10, -4 }, { 28311, 10, -4 }, { 59737, 10, -4 } }, y { { 10311, 10, -4 }, { -17612, 10, -4 }, { 2596, 10, -4 }, { -4278, 10, -4 }, { 1533, 10, -4 }, { 6268, 10, -4 }, { -9052, 10, -4 }, { 7, 10, -3 }, { -2713, 10, -4 }, { 6641, 10, -4 }, { 15859, 10, -4 }, { -6258, 10, -4 }, { -8, 10, -2 }, { 12126, 10, -4 }, { -9992, 10, -4 }, { -4699, 10, -4 }, { -9561, 10, -4 }, { -11764, 10, -4 }, { 6984, 10, -4 }, { 8879, 10, -4 }, { 11489, 10, -4 }, { 13962, 10, -4 }, { -14796, 10, -4 }, { -16105, 10, -4 }, { -7533, 10, -4 }, { -4672, 10, -4 }, { -10444, 10, -4 }, { 2897, 10, -4 }, { 4133, 10, -4 }, { 25933, 10, -4 }, { -13615, 10, -4 }, { 19435, 10, -4 }, { -20134, 10, -4 }, { -20143, 10, -4 } }, z { { -6923, 10, -4 }, { 443, 10, -4 }, { 8885, 10, -4 }, { -122, 10, -3 }, { 2498, 10, -4 }, { -2249, 10, -4 }, { 3768, 10, -4 }, { -6282, 10, -4 }, { 6753, 10, -4 }, { -4276, 10, -4 }, { 1359, 10, -4 }, { -7256, 10, -4 }, { 1097, 10, -4 }, { 4054, 10, -4 }, { -4559, 10, -4 }, { 391, 10, -3 }, { -10797, 10, -4 }, { 6274, 10, -4 }, { 1198, 10, -3 }, { -5114, 10, -4 }, { 7333, 10, -4 }, { -9551, 10, -4 }, { -554, 10, -3 }, { 11757, 10, -4 }, { 1216, 10, -4 }, { -16125, 10, -4 }, { 7649, 10, -4 }, { 16148, 10, -4 }, { -1253, 10, -4 }, { 3679, 10, -4 }, { -11922, 10, -4 }, { 8463, 10, -4 }, { -7078, 10, -4 }, { 2385, 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 "000114B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 361883, 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 { "100836 57 12463570690415405427", "10354089 29 17632297882259982208", "106641 1 18411411843910141824", "10688039 33 18409448068250310681", "10693767 8 12468897781656613136", "12616971 3 17775280603967611597", "12670543 26 7853581222497822379", "12714333 28 10807935964198818837", "13533116 47 18413389843035970651", "13668630 136 15357699687000127707", "13685833 64 18113901563454499091", "13968360 50 11891324353434282360", "1420 363 18114183038526259095", "14251718 22 9079115553778330945", "14251764 18 18130506418385661365", "14252887 29 18131072593780569838", "14341114 176 18273496762578585158", "15048467 5 12175618490468235354", "15183329 4 12757140291448981791", "15475509 35 17604691306382941746", "15690457 1 18411416259553798615", "17834072 8 11458424639719591449", "17834076 25 12463572876949352507", "20281389 69 13110967500705810523", "20645477 56 12031786968430210429", "20767249 213 13973965407255751619", "21150785 3 15574721300253370406", "21267235 1 18342459197831921366", "22224240 67 18060412538666024318", "23035841 295 16370444462908695521", "23402539 116 15574706963557298831", "23559900 14 14418427649708937325", "246663 6 18410860932671247894", "26918003 58 18413109481130951235", "28498 318 18113897144576768727", "29717793 49 13767922395181833114", "300161 21 12391514166199114677", "351380 3 15936406758654472963", "42 15 18410857663963492429", "465052 167 18408604747384626062", "5104073 3 18199741454147658368", "59755656 215 17530677689665199219", "59755656 520 13614517446564837501" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31166, 10, -2 }, { 1706, 10, -2 }, { 13, 10, -1 }, { 82, 10, -2 }, { 262, 10, -1 }, { 2, 10, -2 }, { 0, 10, 0 }, { -494, 10, -2 }, { -584, 10, -2 }, { -127, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 1, 10, -2 }, { 34, 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 { 625441, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1846, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 45, 18, 37, 24, 20, 11, 12, 23, 7, 35, 10, 27, 8, 36, 49, 3, 48, 5, 28, 2, 14, 16, 34, 38, 30, 42, 17, 44, 22, 6, 47, 39, 51, 19, 15, 29, 41, 50, 9, 26, 33, 4, 32, 21, 31, 46, 43, 40, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.15", "13 0.09", "14 -0.15", "15 -0.15", "16 0.63", "2 -0.65", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "8 0.28" } }, { 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 { 7, 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 acceptor", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "3 2 3 16 anion", "4 4 5 6 7 hydrophobe", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 16, 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 } } }