PC-Compounds ::= { { id { id cid 44142657 }, 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 { s, s, n, n, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 29 }, aid2 { 13, 28, 23, 27, 6, 8, 15, 18, 29, 42, 6, 7, 9, 11, 8, 13, 12, 10, 30, 14, 16, 14, 31, 21, 23, 22, 32, 33, 34, 35, 17, 19, 18, 36, 20, 24, 37, 24, 25, 27, 38, 26, 39, 40, 41, 29, 43, 28, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -13721, 10, -4 }, { -65919, 10, -4 }, { -23241, 10, -4 }, { 55606, 10, -4 }, { -6243, 10, -4 }, { -9507, 10, -4 }, { -18486, 10, -4 }, { -28757, 10, -4 }, { 7345, 10, -4 }, { 17141, 10, -4 }, { 176, 10, -4 }, { -43223, 10, -4 }, { -2013, 10, -3 }, { 13588, 10, -4 }, { -30741, 10, -4 }, { 31123, 10, -4 }, { 35219, 10, -4 }, { 4882, 10, -3 }, { 40278, 10, -4 }, { 58218, 10, -4 }, { -52755, 10, -4 }, { -26944, 10, -4 }, { -49037, 10, -4 }, { 53853, 10, -4 }, { 70863, 10, -4 }, { -26904, 10, -4 }, { -6549, 10, -3 }, { -20061, 10, -4 }, { 68932, 10, -4 }, { 9806, 10, -4 }, { -2458, 10, -4 }, { 20987, 10, -4 }, { -33194, 10, -4 }, { -39824, 10, -4 }, { -24759, 10, -4 }, { 28481, 10, -4 }, { 37304, 10, -4 }, { -5047, 10, -3 }, { -31734, 10, -4 }, { -44291, 10, -4 }, { 60875, 10, -4 }, { 51355, 10, -4 }, { 8036, 10, -3 }, { -31646, 10, -4 }, { -74559, 10, -4 }, { -1848, 10, -3 }, { 75848, 10, -4 } }, y { { -27687, 10, -4 }, { -5398, 10, -4 }, { 19746, 10, -4 }, { -1888, 10, -3 }, { 5413, 10, -4 }, { 18926, 10, -4 }, { -1833, 10, -4 }, { 7253, 10, -4 }, { 1762, 10, -4 }, { 11741, 10, -4 }, { 29009, 10, -4 }, { 4275, 10, -4 }, { -16421, 10, -4 }, { 25148, 10, -4 }, { 32066, 10, -4 }, { 8072, 10, -4 }, { -4386, 10, -4 }, { -7546, 10, -4 }, { 16984, 10, -4 }, { 1187, 10, -4 }, { 92, 10, -2 }, { -22617, 10, -4 }, { -3789, 10, -4 }, { 13689, 10, -4 }, { -5303, 10, -4 }, { -368, 10, -2 }, { 4712, 10, -4 }, { -40904, 10, -4 }, { -17619, 10, -4 }, { -8712, 10, -4 }, { 39475, 10, -4 }, { 33072, 10, -4 }, { 35676, 10, -4 }, { 30226, 10, -4 }, { 39471, 10, -4 }, { -11481, 10, -4 }, { 26581, 10, -4 }, { 15687, 10, -4 }, { -17354, 10, -4 }, { -8827, 10, -4 }, { 20696, 10, -4 }, { -2696, 10, -3 }, { -1393, 10, -4 }, { -43644, 10, -4 }, { 688, 10, -3 }, { -51032, 10, -4 }, { -25586, 10, -4 } }, z { { 9619, 10, -4 }, { 819, 10, -3 }, { 1822, 10, -4 }, { 6846, 10, -4 }, { -1, 10, -3 }, { 1325, 10, -4 }, { -294, 10, -4 }, { 85, 10, -3 }, { -76, 10, -3 }, { -15, 10, -3 }, { 1948, 10, -4 }, { 1024, 10, -4 }, { -1573, 10, -4 }, { 1184, 10, -4 }, { 3189, 10, -4 }, { -918, 10, -4 }, { 3921, 10, -4 }, { 2971, 10, -4 }, { -6476, 10, -4 }, { -2548, 10, -4 }, { -835, 10, -3 }, { -11818, 10, -4 }, { 1056, 10, -3 }, { -7361, 10, -4 }, { -1847, 10, -4 }, { -1046, 10, -3 }, { -5624, 10, -4 }, { 768, 10, -4 }, { 3973, 10, -4 }, { -2187, 10, -4 }, { 3018, 10, -4 }, { 2026, 10, -4 }, { -6829, 10, -4 }, { 8977, 10, -4 }, { 8543, 10, -4 }, { 8608, 10, -4 }, { -10629, 10, -4 }, { -16715, 10, -4 }, { -19985, 10, -4 }, { 18872, 10, -4 }, { -11786, 10, -4 }, { 11182, 10, -4 }, { -5234, 10, -4 }, { -17374, 10, -4 }, { -11088, 10, -4 }, { 4196, 10, -4 }, { 6324, 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 "02A1904100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 665435, 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 { 45859, 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 { "10050765 1 18124875913349481789", "10622 236 17627496465448577639", "10906281 52 18129400283554656053", "1100329 8 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171 17117420931555354630", "21236236 1 18339925909840703545", "21267235 1 18409454665535705536", "21781051 124 18115328759950142995", "21792934 111 18341603802601150809", "22311459 1 18413389830388523237", "23522609 53 18124629511103013209", "23559900 14 18270953678041343664", "23569917 315 18343023333302669255", "23576562 1 17969212508114488541", "249057 3 18335139804332909188", "283562 15 18271529676838652745", "3004659 81 18113336401851675488", "3178227 256 18337405898293686513", "335352 9 18411698798980298429", "3383291 50 18411699881022575803", "34797466 226 17704078404633869052", "350125 39 18408886205197603449", "4017518 198 17703793604603671966", "4073 2 18191587661000682408", "44062 13 18340770445943729814", "463206 1 18336548308793134090", "469060 322 14333140684120158715", "5080951 261 17130965651671185653", "5081480 168 15357975728336768430", "5104073 3 18059014024536970802", "559249 180 18335700477695538368", "58260988 521 18041574602612454035", "59755656 215 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fval { 3198, 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, 5, 8, 3, 6, 7, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "11 -0.15", "13 0.04", "14 -0.15", "15 0.26", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "21 -0.15", "22 -0.15", "23 -0.11", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.11", "28 -0.11", "29 -0.3", "3 0.05", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.03", "40 0.15", "41 0.15", "42 0.27", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "6 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { "9", "1 3 cation", "1 4 cation", "1 4 donor", "5 1 13 22 26 28 rings", "5 2 12 21 23 27 rings", "5 3 5 6 7 8 rings", "5 4 18 20 25 29 rings", "6 16 17 18 19 20 24 rings", "6 5 6 9 10 11 14 rings" } } }, count { heavy-atom 29, 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 } } }