PC-Compounds ::= { { id { id cid 64981468 }, 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 { cl, f, n, n, n, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 21, 21, 21 }, aid2 { 17, 19, 8, 9, 9, 10, 10, 21, 26, 8, 10, 12, 9, 11, 13, 14, 15, 16, 17, 22, 19, 23, 18, 24, 20, 25, 27, 28, 29, 18, 30, 20, 31, 32, 33, 34 }, order { single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, 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 }, conformers { { x { { -59967, 10, -4 }, { 46809, 10, -4 }, { -1244, 10, -4 }, { 705, 10, -4 }, { -18475, 10, -4 }, { -21049, 10, -4 }, { 20044, 10, -4 }, { -14644, 10, -4 }, { 5702, 10, -4 }, { -12736, 10, -4 }, { 27365, 10, -4 }, { -35068, 10, -4 }, { 26613, 10, -4 }, { -22636, 10, -4 }, { 41255, 10, -4 }, { 20676, 10, -4 }, { -42809, 10, -4 }, { -36583, 10, -4 }, { 40502, 10, -4 }, { 47824, 10, -4 }, { -12283, 10, -4 }, { -40121, 10, -4 }, { 21099, 10, -4 }, { -18007, 10, -4 }, { 47117, 10, -4 }, { -26482, 10, -4 }, { 27464, 10, -4 }, { 12047, 10, -4 }, { 17506, 10, -4 }, { -42427, 10, -4 }, { 58638, 10, -4 }, { -10398, 10, -4 }, { -18833, 10, -4 }, { -2813, 10, -4 } }, y { { -7631, 10, -4 }, { -20477, 10, -4 }, { -10802, 10, -4 }, { 12058, 10, -4 }, { 24808, 10, -4 }, { 1847, 10, -4 }, { -708, 10, -4 }, { -9975, 10, -4 }, { 257, 10, -4 }, { 12544, 10, -4 }, { 767, 10, -3 }, { 2599, 10, -4 }, { -10218, 10, -4 }, { -209, 10, -2 }, { 6538, 10, -4 }, { 17989, 10, -4 }, { -8471, 10, -4 }, { -20231, 10, -4 }, { -11351, 10, -4 }, { -2974, 10, -4 }, { 37429, 10, -4 }, { 11726, 10, -4 }, { -16821, 10, -4 }, { -30221, 10, -4 }, { 12998, 10, -4 }, { 2441, 10, -3 }, { 21805, 10, -4 }, { 13827, 10, -4 }, { 26524, 10, -4 }, { -29005, 10, -4 }, { -3856, 10, -4 }, { 38919, 10, -4 }, { 45514, 10, -4 }, { 38323, 10, -4 } }, z { { 179, 10, -4 }, { -14081, 10, -4 }, { 3188, 10, -4 }, { -4177, 10, -4 }, { -8968, 10, -4 }, { -1592, 10, -4 }, { 631, 10, -4 }, { 2466, 10, -4 }, { -17, 10, -3 }, { -4789, 10, -4 }, { 9044, 10, -4 }, { -2307, 10, -4 }, { -7179, 10, -4 }, { 5746, 10, -4 }, { 9648, 10, -4 }, { 17548, 10, -4 }, { 1031, 10, -4 }, { 5061, 10, -4 }, { -6574, 10, -4 }, { 184, 10, -3 }, { -6546, 10, -4 }, { -5357, 10, -4 }, { -13832, 10, -4 }, { 8931, 10, -4 }, { 1613, 10, -3 }, { -15164, 10, -4 }, { 25263, 10, -4 }, { 22853, 10, -4 }, { 11472, 10, -4 }, { 7715, 10, -4 }, { 2302, 10, -4 }, { 4136, 10, -4 }, { -9936, 10, -4 }, { -11966, 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 "03DF89DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 734532, 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 { 30619, 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 { "10165383 225 17686911513970872684", "10319926 262 18192688113378913928", "11370993 144 18060426793788684353", "11552529 35 17130142246184983783", "11578080 2 14402902364919888434", "11646440 116 18409455804361286009", "11833330 49 18187081750064020453", "12236239 1 16443339867173581610", "12403259 226 18342171155122052360", "12553582 1 18187638133297003419", "12623949 98 17774174507569805159", "12788726 201 17968089794519484537", "13140716 1 18116716403473967329", "13402501 40 18413672404750696470", "13533116 47 17775006803622769971", "13544592 145 18413392037933544411", "13862211 1 18260823826444585411", "14022347 108 18040432226361374097", "14386348 63 18411699910881182866", "14866123 147 17122562947725968370", "15848702 151 17989209248072556455", "15885798 251 18334575780526971825", "15961568 22 18115869771263890316", "16752209 62 17749096778002065441", "17357779 13 18338502110595515581", "17804303 29 18410576179885020675", "1813 80 17603584161939059461", "18222031 100 18335135449288896311", "19049666 15 18269828719048278048", "19141452 34 18200876283450193111", "200 152 17418093213222929555", "20510252 161 18338510850785520921", "20600515 1 17750227187265911724", "20645477 70 17775569711022222414", "21033648 29 18059846307916453539", "21065201 7 18263077739297413954", "21267235 1 18261401074322925643", "21285901 2 18341338816140396519", "221357 26 18343584014773885622", "2215653 11 18342455945972063671", "2297311 6 18335428958215344366", "23366157 5 17173209081942511973", "23402539 116 18412536639905062967", "23557571 272 18335415772840091588", "23559900 14 18409166627832843652", "2838139 119 15912770463067039097", "2871803 45 18407760322270053026", "3004659 81 17822014241314007974", "314173 85 18335425685851054937", "3286 77 17918278661868772001", "335352 9 18333732455746849399", "4340502 62 15697725886935749455", "474 4 15265627777275444914", "5104073 3 18271800160814068746", "59755656 215 18334009459151297991", "6049 1 18343015571657798872", "621550 34 18271798077670838784", "68521 5 18260546706390444797", "7364860 26 17831304170066481725", "81228 2 18260272919210112457", "9709674 26 18412542102707733526", "9971528 1 18339640161307443765" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41182, 10, -2 }, { 1031, 10, -2 }, { 272, 10, -2 }, { 106, 10, -2 }, { 154, 10, -2 }, { 238, 10, -2 }, { -16, 10, -2 }, { -519, 10, -2 }, { 0, 10, 0 }, { 99, 10, -2 }, { 57, 10, -2 }, { -94, 10, -2 }, { 18, 10, -2 }, { 196, 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 { 90175, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2263, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 3, 6, 4, 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 { "26", "1 -0.18", "10 0.41", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.14", "17 0.18", "18 -0.15", "19 0.19", "2 -0.19", "20 -0.15", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "3 -0.62", "30 0.15", "31 0.15", "4 -0.62", "5 -0.87", "8 0.31", "9 0.62" } }, { 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 { 2, 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 5 donor", "3 3 4 9 cation", "3 4 5 10 cation", "6 3 4 6 8 9 10 rings", "6 6 8 12 14 17 18 rings", "6 7 11 13 15 19 20 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 16 } } }