PC-Compounds ::= { { id { id cid 60622156 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { br, s, s, o, o, o, n, n, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 22, 4, 5, 7, 15, 15, 22, 14, 11, 13, 14, 16, 17, 10, 11, 14, 27, 12, 28, 29, 30, 31, 13, 32, 33, 34, 35, 18, 19, 20, 36, 37, 38, 21, 39, 23, 40, 24, 41, 22, 42, 25, 43, 25, 44, 26, 45, 46, 47 }, order { single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 27, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 6642, 10, -3 }, { 30794, 10, -4 }, { 52821, 10, -4 }, { 42049, 10, -4 }, { 23067, 10, -4 }, { -16236, 10, -4 }, { 20136, 10, -4 }, { -24994, 10, -4 }, { -2548, 10, -4 }, { 3423, 10, -4 }, { 7305, 10, -4 }, { 16919, 10, -4 }, { 26435, 10, -4 }, { -15277, 10, -4 }, { 36465, 10, -4 }, { -37101, 10, -4 }, { -22955, 10, -4 }, { 30418, 10, -4 }, { -37024, 10, -4 }, { -48834, 10, -4 }, { 39329, 10, -4 }, { 51848, 10, -4 }, { -4868, 10, -3 }, { -6049, 10, -3 }, { -60414, 10, -4 }, { -72878, 10, -4 }, { -4539, 10, -4 }, { 4884, 10, -4 }, { -343, 10, -3 }, { 91, 10, -2 }, { 3103, 10, -4 }, { 154, 10, -2 }, { 21371, 10, -4 }, { 28754, 10, -4 }, { 35716, 10, -4 }, { -26497, 10, -4 }, { -28448, 10, -4 }, { -12534, 10, -4 }, { 20151, 10, -4 }, { -28029, 10, -4 }, { -49282, 10, -4 }, { 36602, 10, -4 }, { -48476, 10, -4 }, { -69588, 10, -4 }, { -78539, 10, -4 }, { -79238, 10, -4 }, { -70579, 10, -4 } }, y { { 30712, 10, -4 }, { -952, 10, -3 }, { 5326, 10, -4 }, { -18573, 10, -4 }, { -6149, 10, -4 }, { 151, 10, -4 }, { -14942, 10, -4 }, { -9272, 10, -4 }, { -15216, 10, -4 }, { -18292, 10, -4 }, { -739, 10, -3 }, { -2528, 10, -3 }, { -17266, 10, -4 }, { -7451, 10, -4 }, { 5529, 10, -4 }, { -1314, 10, -4 }, { -18597, 10, -4 }, { 17644, 10, -4 }, { 1171, 10, -3 }, { -6683, 10, -4 }, { 26884, 10, -4 }, { 21479, 10, -4 }, { 19363, 10, -4 }, { 971, 10, -4 }, { 13994, 10, -4 }, { 22181, 10, -4 }, { -25004, 10, -4 }, { -9085, 10, -4 }, { -24589, 10, -4 }, { 238, 10, -3 }, { -556, 10, -3 }, { -35239, 10, -4 }, { -26739, 10, -4 }, { -7733, 10, -4 }, { -22955, 10, -4 }, { -28479, 10, -4 }, { -153, 10, -2 }, { -194, 10, -2 }, { 19901, 10, -4 }, { 16513, 10, -4 }, { -16867, 10, -4 }, { 36983, 10, -4 }, { 29533, 10, -4 }, { -3343, 10, -4 }, { 20761, 10, -4 }, { 19377, 10, -4 }, { 32833, 10, -4 } }, z { { -11147, 10, -4 }, { 14744, 10, -4 }, { 2401, 10, -4 }, { 15551, 10, -4 }, { 26503, 10, -4 }, { -18555, 10, -4 }, { 2462, 10, -4 }, { 1153, 10, -4 }, { -7314, 10, -4 }, { -21062, 10, -4 }, { 137, 10, -3 }, { -19673, 10, -4 }, { -10863, 10, -4 }, { -8886, 10, -4 }, { 7468, 10, -4 }, { 1467, 10, -4 }, { 12346, 10, -4 }, { 4937, 10, -4 }, { -3529, 10, -4 }, { 6767, 10, -4 }, { -1245, 10, -4 }, { -3201, 10, -4 }, { -3226, 10, -4 }, { 707, 10, -3 }, { 2073, 10, -4 }, { 2388, 10, -4 }, { -2815, 10, -4 }, { -2686, 10, -3 }, { -26867, 10, -4 }, { -3237, 10, -4 }, { 11291, 10, -4 }, { -15323, 10, -4 }, { -29578, 10, -4 }, { -15731, 10, -4 }, { -9703, 10, -4 }, { 9251, 10, -4 }, { 21226, 10, -4 }, { 154, 10, -2 }, { 7501, 10, -4 }, { -7229, 10, -4 }, { 10526, 10, -4 }, { -4046, 10, -4 }, { -7052, 10, -4 }, { 11161, 10, -4 }, { -6871, 10, -4 }, { 10853, 10, -4 }, { 3502, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039D054C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 693017, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10730089 43 18411699872363302669", "10730089 47 9367341531667474657", "12403259 118 18268697467475229634", "12596602 18 18040154007376146993", "12633257 1 18042386002637006058", "12778500 126 18114462263003287026", "12788726 201 18060423482216795817", "12895836 83 18058167413764195476", "12895837 130 17835804467360328676", "13583140 156 17679278820130104823", "13617811 41 11743540065655683817", "13673619 4 16517081810379298698", "13782708 43 14925040719272819560", "13828863 39 18188771798404614180", "13944108 23 18343026545136431112", "14251751 18 9583525304001123784", "14251764 38 18198626532293729689", "14251764 75 18266177417185134852", "14341114 328 17822565122804790840", "14347332 77 10880002345597728115", "14848178 5 8574446321814360876", "14951699 99 18113907073628872021", "15183329 4 14261359041535819420", "15238133 3 18272639165331988218", "15342168 16 18201716258450893111", "15961568 22 18408326592349563965", "1601671 61 18201717370852801160", "17857418 61 8646773304732882793", "17980427 23 18334295396909636199", "1813 80 14418130703790677191", "20567600 234 18413105061767839749", "20626108 58 10447662283555458998", "20642791 268 17458911551643702582", "21033650 10 13686031869274292243", "21315764 119 11383842549989056851", "21344244 78 15502383309523222853", "21756936 100 18120088640354751544", "21859007 373 17242160259675011885", "22122407 14 18409737265430182937", "23559900 14 18198353849152133791", "2838139 119 18342733056934960276", "312425 54 17312822663144663731", "3411729 13 18334861632138784308", "345986 75 14273456946859897775", "3472631 163 18408600340943203299", "34797466 226 18272093752183768471", "392239 28 16371560544277966044", "397830 11 18337404794524086067", "4058900 60 18200888300336066707", "474 4 18131069312003815719", "5104073 3 17821445768275289603", "5718773 13 9871481893669244924", "57724786 102 18409162204090375358", "59682541 52 15051741854265972828", "7808743 9 18270397316567286446", "7970288 3 13118551884326756696", "9689198 14 18261685873736276940", "9841814 1 13118007686369425446" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52114, 10, -2 }, { 1687, 10, -2 }, { 32, 10, -1 }, { 172, 10, -2 }, { 1229, 10, -2 }, { 106, 10, -2 }, { -5, 10, -2 }, { 1711, 10, -2 }, { -147, 10, -2 }, { -288, 10, -2 }, { 98, 10, -2 }, { -143, 10, -2 }, { -116, 10, -2 }, { -85, 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 { 1059929, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 307, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 298, 148, 79, 30, 353, 206, 17, 261, 182, 157, 97, 51, 117, 328, 399, 238, 71, 488, 595, 568, 175, 614, 233, 236, 422, 166, 257, 35, 330, 292, 34, 270, 98, 114, 100, 565, 27, 405, 273, 362, 91, 133, 246, 172, 586, 197, 341, 45, 29, 300, 210, 489, 22, 542, 350, 313, 216, 460, 23, 397, 75, 93, 127, 449, 12, 491, 461, 53, 419, 276, 593, 295, 285, 434, 144, 215, 7, 173, 142, 10, 439, 547, 124, 24, 525, 82, 39, 494, 227, 505, 137, 363, 406, 540, 112, 141, 507, 342, 333, 80, 121, 382, 50, 396, 168, 88, 116, 36, 617, 38, 66, 153, 86, 150, 280, 14, 254, 26, 219, 322, 549, 194, 90, 611, 140, 105, 177, 345, 578, 433, 78, 293, 69, 96, 119, 25, 211, 68, 610, 335, 407, 103, 455, 94, 40, 195, 4, 452, 188, 122, 288, 274, 232, 8, 538, 207, 61, 179, 52, 225, 74, 107, 199, 603, 43, 9, 5, 337, 1, 62, 365, 297, 212, 383, 360, 601, 6, 134, 516, 11, 375, 106, 291, 13, 331, 436, 67, 48, 31, 248, 616, 475, 58, 92, 425, 49, 259, 361, 95, 220, 89, 218, 228, 244, 33, 3, 534, 21, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.06", "11 0.36", "13 0.36", "14 0.57", "15 -0.02", "16 0.12", "17 0.3", "18 -0.15", "19 -0.15", "2 1.5", "20 -0.15", "21 -0.15", "22 0.1", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.14", "3 -0.08", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.65", "6 -0.57", "7 -0.85", "8 -0.48", "9 0.06" } }, { 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 { 62, 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 { "7", "1 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 3 15 18 21 22 rings", "6 16 19 20 23 24 25 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 26, 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 } } }