PC-Compounds ::= { { id { id cid 57164383 }, 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 }, element { o, o, o, o, o, o, 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, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 10, 17, 9, 14, 18, 17, 20, 36, 20, 8, 9, 21, 22, 10, 23, 24, 11, 25, 26, 12, 13, 15, 27, 16, 28, 15, 16, 29, 30, 19, 20, 31, 32, 33, 34, 35 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, 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, 35, 36 }, conformers { { x { { -58809, 10, -4 }, { -12873, 10, -4 }, { 43426, 10, -4 }, { -69213, 10, -4 }, { 74703, 10, -4 }, { 66106, 10, -4 }, { -21204, 10, -4 }, { -35317, 10, -4 }, { -10326, 10, -4 }, { -46097, 10, -4 }, { 3877, 10, -4 }, { 6967, 10, -4 }, { 14079, 10, -4 }, { 30457, 10, -4 }, { 20257, 10, -4 }, { 27368, 10, -4 }, { -69592, 10, -4 }, { 53323, 10, -4 }, { -82239, 10, -4 }, { 65107, 10, -4 }, { -20471, 10, -4 }, { -19509, 10, -4 }, { -3717, 10, -3 }, { -3624, 10, -3 }, { -44583, 10, -4 }, { -45667, 10, -4 }, { -624, 10, -4 }, { 11917, 10, -4 }, { 22611, 10, -4 }, { 34988, 10, -4 }, { 56703, 10, -4 }, { 49541, 10, -4 }, { -8215, 10, -3 }, { -908, 10, -2 }, { -83256, 10, -4 }, { 82526, 10, -4 } }, y { { 1309, 10, -4 }, { 22703, 10, -4 }, { -5369, 10, -4 }, { -19295, 10, -4 }, { 1531, 10, -4 }, { -18018, 10, -4 }, { 114, 10, -4 }, { 5852, 10, -4 }, { 10755, 10, -4 }, { -4924, 10, -4 }, { 6497, 10, -4 }, { -7001, 10, -4 }, { 16007, 10, -4 }, { -1476, 10, -4 }, { -10987, 10, -4 }, { 1202, 10, -3 }, { -7103, 10, -4 }, { 2572, 10, -4 }, { 815, 10, -4 }, { -6002, 10, -4 }, { -5338, 10, -4 }, { -6804, 10, -4 }, { 12974, 10, -4 }, { 11728, 10, -4 }, { -11868, 10, -4 }, { -1049, 10, -3 }, { -1475, 10, -3 }, { 26583, 10, -4 }, { -21514, 10, -4 }, { 19759, 10, -4 }, { 10405, 10, -4 }, { 6827, 10, -4 }, { 6309, 10, -4 }, { -5992, 10, -4 }, { 7681, 10, -4 }, { -3827, 10, -4 } }, z { { 1683, 10, -4 }, { 1063, 10, -4 }, { -605, 10, -3 }, { 716, 10, -4 }, { 10109, 10, -4 }, { 2192, 10, -4 }, { -564, 10, -4 }, { 595, 10, -4 }, { -245, 10, -4 }, { 417, 10, -4 }, { -1789, 10, -4 }, { -3484, 10, -4 }, { -153, 10, -3 }, { -4652, 10, -4 }, { -4915, 10, -4 }, { -2959, 10, -4 }, { 1691, 10, -4 }, { 473, 10, -4 }, { 308, 10, -3 }, { 4168, 10, -4 }, { -10043, 10, -4 }, { 7765, 10, -4 }, { -7551, 10, -4 }, { 9822, 10, -4 }, { 8764, 10, -4 }, { -9019, 10, -4 }, { -3725, 10, -4 }, { -278, 10, -4 }, { -6224, 10, -4 }, { -2968, 10, -4 }, { -6392, 10, -4 }, { 9852, 10, -4 }, { 12527, 10, -4 }, { 3089, 10, -4 }, { -5361, 10, -4 }, { 12626, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0368425F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 429142, 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 { 35586, 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 { "10066227 49 14562798924935615112", "106641 1 17489866063666101234", "10670039 82 14273726344757928111", "11719270 70 18412826876124875750", "12838862 33 18342161264223988847", "13177829 20 16487252196733546787", "13533116 47 17458335308861237986", "13685833 64 18410575080373399364", "13862211 1 18408888433857725598", "13885169 127 18334293129135741853", "14251764 18 18343022206996830965", "14251764 46 16805323296993498442", "14849402 71 17489019491627563728", "15048467 5 10735876170815881986", "15183329 4 13334732423119626077", "15690457 1 18409163320355071979", "15706992 2 15769772516333406546", "15716309 27 18272368676686454295", "15840311 113 12319447810443838210", "17834072 8 11530483328631333932", "18006028 8 18344145891270579353", "18335252 114 8862941658730421810", "20281389 69 11887676156583261202", "20621476 66 10087633810504317882", "20735858 18 18202561774555873438", "21130935 74 18200596891363822402", "21150785 3 13117999998213999849", "21267235 1 18341054034676917694", "21792934 111 18272081704410756481", "22224240 67 16559028294414951567", "23035841 295 18333733528945256619", "23402539 116 18260264122953521188", "23559900 14 18042689579974441841", "28498 318 18260264132002021239", "293599 30 9943804482714572348", "3004659 81 18040434412673943601", "33532 11 18261390018950758682", "34797466 226 16845577535180143820", "4340502 62 15410897349454681596", "465052 167 18342182188961646919", "5104073 3 17844534301145867378", "5283156 175 18113901541895253453", "5758199 1 11743842465206755653", "59682541 35 18201996660107636546", "59682541 52 14057001603459207378", "59755656 215 16153705401588020362", "59755656 520 17240480351567710923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37637, 10, -2 }, { 2215, 10, -2 }, { 156, 10, -2 }, { 7, 10, -1 }, { 1654, 10, -2 }, { 18, 10, -2 }, { -2, 10, -2 }, { -931, 10, -2 }, { -493, 10, -2 }, { -5, 10, -2 }, { 1, 10, -2 }, { -47, 10, -2 }, { -2, 10, -2 }, { -7, 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 { 766407, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 217, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 34, 63, 43, 58, 66, 19, 20, 45, 48, 5, 80, 81, 59, 93, 4, 62, 38, 3, 73, 24, 37, 11, 50, 82, 33, 92, 53, 14, 36, 12, 46, 61, 94, 27, 84, 67, 76, 52, 83, 7, 21, 65, 32, 22, 49, 31, 74, 68, 10, 55, 88, 72, 9, 13, 26, 71, 56, 89, 86, 64, 70, 90, 85, 28, 18, 16, 69, 79, 8, 87, 17, 2, 91, 77, 15, 35, 54, 75, 40, 42, 41, 25, 23, 47, 39, 6, 30, 44, 60, 57, 29, 78 } } } } }, 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 -0.43", "10 0.28", "11 0.09", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 0.66", "18 0.34", "19 0.06", "2 -0.57", "20 0.66", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "36 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 0.06", "9 0.42" } }, { 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 { 9, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 20 anion", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 20, 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 2 } } }