PC-Compounds ::= { { id { id cid 3085829 }, 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 }, element { o, o, o, o, o, 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, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 21, 21, 21, 22, 22, 22 }, aid2 { 13, 21, 12, 33, 19, 22, 20, 37, 20, 7, 8, 23, 24, 9, 25, 26, 10, 11, 14, 15, 12, 20, 13, 27, 16, 16, 17, 28, 18, 29, 30, 19, 31, 19, 32, 34, 35, 36, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, 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, 37, 38, 39, 40 }, conformers { { x { { 4377, 10, -3 }, { 42186, 10, -4 }, { -63158, 10, -4 }, { 13656, 10, -4 }, { 8989, 10, -4 }, { 805, 10, -4 }, { -7633, 10, -4 }, { 15525, 10, -4 }, { -22487, 10, -4 }, { 21949, 10, -4 }, { 22858, 10, -4 }, { 35704, 10, -4 }, { 36614, 10, -4 }, { -2872, 10, -3 }, { -29622, 10, -4 }, { 43036, 10, -4 }, { -42449, 10, -4 }, { -43351, 10, -4 }, { -49764, 10, -4 }, { 14331, 10, -4 }, { 57794, 10, -4 }, { -70032, 10, -4 }, { -1307, 10, -4 }, { -2568, 10, -4 }, { -4704, 10, -4 }, { -5404, 10, -4 }, { 17929, 10, -4 }, { -23102, 10, -4 }, { -24695, 10, -4 }, { 53693, 10, -4 }, { -47389, 10, -4 }, { -48421, 10, -4 }, { 35956, 10, -4 }, { 61891, 10, -4 }, { 62818, 10, -4 }, { 59878, 10, -4 }, { 8503, 10, -4 }, { -69604, 10, -4 }, { -66451, 10, -4 }, { -80576, 10, -4 } }, y { { 25461, 10, -4 }, { -219, 10, -2 }, { 5662, 10, -4 }, { -28006, 10, -4 }, { -27296, 10, -4 }, { 2928, 10, -4 }, { 4673, 10, -4 }, { 2308, 10, -4 }, { 4937, 10, -4 }, { -9847, 10, -4 }, { 14173, 10, -4 }, { -10136, 10, -4 }, { 13884, 10, -4 }, { 17052, 10, -4 }, { -6943, 10, -4 }, { 1729, 10, -4 }, { 17293, 10, -4 }, { -6701, 10, -4 }, { 5418, 10, -4 }, { -22288, 10, -4 }, { 24439, 10, -4 }, { -6838, 10, -4 }, { 11276, 10, -4 }, { -5909, 10, -4 }, { 1392, 10, -3 }, { -337, 10, -3 }, { 23696, 10, -4 }, { 26347, 10, -4 }, { -16424, 10, -4 }, { 857, 10, -4 }, { 26763, 10, -4 }, { -16287, 10, -4 }, { -2934, 10, -3 }, { 34585, 10, -4 }, { 18647, 10, -4 }, { 20561, 10, -4 }, { -36353, 10, -4 }, { -11462, 10, -4 }, { -13562, 10, -4 }, { -4775, 10, -4 } }, z { { -1112, 10, -4 }, { 3706, 10, -4 }, { -2967, 10, -4 }, { -13153, 10, -4 }, { 9081, 10, -4 }, { -5775, 10, -4 }, { 6994, 10, -4 }, { -3279, 10, -4 }, { 4325, 10, -4 }, { -918, 10, -4 }, { -3344, 10, -4 }, { 1377, 10, -4 }, { -1048, 10, -4 }, { 1794, 10, -4 }, { 4463, 10, -4 }, { 1311, 10, -4 }, { -663, 10, -4 }, { 2004, 10, -4 }, { -558, 10, -4 }, { -837, 10, -4 }, { 1307, 10, -4 }, { -2709, 10, -4 }, { -1261, 10, -3 }, { -11334, 10, -4 }, { 1215, 10, -3 }, { 14127, 10, -4 }, { -5151, 10, -4 }, { 1672, 10, -4 }, { 6428, 10, -4 }, { 3159, 10, -4 }, { -2661, 10, -4 }, { 2228, 10, -4 }, { 3466, 10, -4 }, { 894, 10, -4 }, { -6516, 10, -4 }, { 11336, 10, -4 }, { -13025, 10, -4 }, { 7211, 10, -4 }, { -1058, 10, -3 }, { -4821, 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 "002F160500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 832886, 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 { 40655, 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 { "10411042 1 17977383833767105170", "10595046 47 18341612599479623377", "10835480 77 18335413552970104661", "11370993 70 18407478860188599083", "12107183 9 17547575877550288041", "12236239 1 18060420205156104973", "12788726 201 17203336572516920529", "13167823 11 18340765949508187455", "13533116 47 18411698768503947137", "13631057 29 17986950954843514791", "13836976 161 18411422812855721486", "14528608 73 18412829096401038404", "146900 427 18059862787247246537", "15196674 1 18409450293142895227", "15375358 24 18186806868041009067", "15961568 22 17822015332542332444", "17492 89 18127413341811200511", "17834072 33 18412824673106657551", "17844677 252 18339367357601159025", "18335252 98 18262805185342382163", "18681886 176 18272083856305110914", "19377110 9 18059584564067070737", "200 152 18272367547437148449", "20028762 73 18270676468168066078", "20157964 124 18408885148297713773", "20554085 129 17845925356156223984", "20645477 70 18340488872187812255", "21049683 118 18051387837989167984", "21065198 48 18342181033526169545", "21197605 99 18338521949266272443", "21267235 1 18339651044554378031", "21315763 129 18336543794318210657", "21709351 56 18339074874585813214", "22224240 67 18337386153648869016", "23557571 272 16588304917550215919", "23559900 14 18124875659851381323", "239999 70 18272093742924213518", "3004659 81 18335421223031881265", "335352 9 18410298017573028068", "33824 294 18335421248939003914", "34797466 226 17917721218164014861", "3545911 37 18408044030550584381", "4073 2 17968383441132701803", "4214541 1 18337391518337256817", "42630746 31 18411981360631083948", "4325135 7 18342174501044306261", "4340502 62 18409449219115994178", "474 4 18333735744816247400", "5104073 3 18334583408325749241", "5283173 99 18115298957146059725", "5486654 2 18341618178209767132", "59755656 215 18408047303689794860", "6327066 14 18193277623178939356", "67856867 119 18410288073505211512", "7495541 125 17774995804643775441", "8272917 22 18340773650052265908", "9709674 26 18338244752134640595", "9971528 1 17749112175222750604", "9999458 23 18334014965510186286" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4234, 10, -1 }, { 1433, 10, -2 }, { 274, 10, -2 }, { 77, 10, -2 }, { 1451, 10, -2 }, { 9, 10, -1 }, { -4, 10, -2 }, { -502, 10, -2 }, { -44, 10, -2 }, { -365, 10, -2 }, { -8, 10, -2 }, { -3, 10, -2 }, { 22, 10, -2 }, { -4, 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 { 902788, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 236, 10, 0 } } } } }, 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, 12, 14, 17, 11, 15, 19, 2, 10, 4, 18, 16, 20, 7, 3, 8, 5, 13, 9, 6 } } } } }, 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 -0.36", "10 0.09", "11 -0.15", "12 0.08", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 0.63", "21 0.28", "22 0.28", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "37 0.5", "4 -0.65", "5 -0.57", "6 0.14", "7 0.14", "8 -0.14", "9 -0.14" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 20 anion", "6 8 10 11 12 13 16 rings", "6 9 14 15 17 18 19 rings" } } }, count { heavy-atom 22, 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 13 } } }