PC-Compounds ::= { { id { id cid 909915 }, 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 }, element { o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 12, 12, 12, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 14, 16, 9, 9, 10, 12, 13, 11, 16, 17, 11, 13, 14, 16, 25, 13, 11, 14, 15, 23, 24, 18, 19, 26, 27, 28, 20, 29, 21, 30, 22, 31, 22, 32, 33 }, order { double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 5676, 10, -4 }, { 46545, 10, -4 }, { -4298, 10, -4 }, { -2074, 10, -3 }, { -1332, 10, -4 }, { 31257, 10, -4 }, { 129, 10, -2 }, { 26054, 10, -4 }, { -8357, 10, -4 }, { 9964, 10, -4 }, { 18521, 10, -4 }, { -13375, 10, -4 }, { 918, 10, -4 }, { 13121, 10, -4 }, { -23115, 10, -4 }, { 35471, 10, -4 }, { 40106, 10, -4 }, { -18547, 10, -4 }, { -3654, 10, -3 }, { -27576, 10, -4 }, { -45569, 10, -4 }, { -41086, 10, -4 }, { -10698, 10, -4 }, { -17627, 10, -4 }, { 29073, 10, -4 }, { 35312, 10, -4 }, { 41895, 10, -4 }, { 49695, 10, -4 }, { -8229, 10, -4 }, { -40158, 10, -4 }, { -24095, 10, -4 }, { -5609, 10, -3 }, { -48117, 10, -4 } }, y { { 23019, 10, -4 }, { 15846, 10, -4 }, { -39938, 10, -4 }, { -25393, 10, -4 }, { -5268, 10, -4 }, { -1851, 10, -4 }, { -18262, 10, -4 }, { 19056, 10, -4 }, { -27961, 10, -4 }, { 2156, 10, -4 }, { -6032, 10, -4 }, { -1093, 10, -4 }, { -17479, 10, -4 }, { 1549, 10, -3 }, { 5316, 10, -4 }, { 11222, 10, -4 }, { -10789, 10, -4 }, { 14636, 10, -4 }, { 1828, 10, -4 }, { 20579, 10, -4 }, { 777, 10, -3 }, { 17146, 10, -4 }, { 6043, 10, -4 }, { -9689, 10, -4 }, { 28446, 10, -4 }, { -13582, 10, -4 }, { -19749, 10, -4 }, { -6019, 10, -4 }, { 17714, 10, -4 }, { -5429, 10, -4 }, { 27886, 10, -4 }, { 5105, 10, -4 }, { 21776, 10, -4 } }, z { { 15278, 10, -4 }, { -5039, 10, -4 }, { 752, 10, -4 }, { 86, 10, -3 }, { 696, 10, -3 }, { -5577, 10, -4 }, { -4293, 10, -4 }, { 4977, 10, -4 }, { 905, 10, -4 }, { 51, 10, -2 }, { -1816, 10, -4 }, { 13762, 10, -4 }, { 113, 10, -3 }, { 9074, 10, -4 }, { 4247, 10, -4 }, { -216, 10, -3 }, { -12913, 10, -4 }, { -4974, 10, -4 }, { 4819, 10, -4 }, { -13791, 10, -4 }, { -3998, 10, -4 }, { -13303, 10, -4 }, { 21624, 10, -4 }, { 19046, 10, -4 }, { 7437, 10, -4 }, { -22345, 10, -4 }, { -6891, 10, -4 }, { -15095, 10, -4 }, { -581, 10, -3 }, { 12048, 10, -4 }, { -21035, 10, -4 }, { -3612, 10, -4 }, { -20165, 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 "000DE25B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 568333, 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 { 4587, 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 { "10165383 225 18409738365268799081", "10498660 4 17677043530571944125", "10693767 8 17771899442145208783", "10871710 139 17107646366918599052", "11370993 70 18334854991718281765", "11578080 2 16126393704384334642", "12730499 353 18335986351261923217", "12824470 246 13038916503326056460", "13149001 5 18130790109053962704", "13544653 18 10231746782387579081", "13583140 156 17603876610889709376", "15885798 251 10159696919559692431", "16945 1 18269277872006696522", "17349148 13 17988641831780395898", "17357779 13 17838603806446777407", "1813 80 13398623961525273995", "18186145 218 18341335495982970096", "18219364 16 18339654394538971289", "19591789 44 18410857676685169219", "20645477 56 18337678623694131416", "21524375 3 18187644665562322611", "22182313 1 17700130199711370464", "22393880 68 18340758240004968365", "23114952 82 17828760643194113501", "23227448 37 18192153908908939900", "23558518 356 17829602117223419072", "23559900 14 17901937552701058419", "23566358 2 18272660090159816550", "238 59 18122317131080326165", "25 1 18342457019418286961", "2748010 2 18057896925223975450", "3060560 45 18339350869052411269", "3323516 105 18343015584553126805", "3472631 163 16298949745720561861", "350125 39 18052266385748676536", "3524813 1 18334577906224696621", "4371632 12 14041497630546263048", "633830 44 18058459715947251509", "81228 2 17832419070546170971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40437, 10, -2 }, { 757, 10, -2 }, { 318, 10, -2 }, { 119, 10, -2 }, { 2, 10, -1 }, { 292, 10, -2 }, { 0, 10, 0 }, { -409, 10, -2 }, { -314, 10, -2 }, { -1, 10, -1 }, { -2, 10, -2 }, { 22, 10, -2 }, { -5, 10, -1 }, { 123, 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 { 889579, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2158, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 5, 6, 3, 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 { "28", "1 -0.57", "10 -0.24", "11 0.29", "12 0.4", "13 0.27", "14 0.71", "15 -0.14", "16 0.69", "17 0.3", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "25 0.37", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.52", "5 0.05", "6 -0.42", "7 -0.57", "8 -0.49", "9 0.96" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 8 donor", "4 5 7 9 13 cation", "5 5 7 10 11 13 rings", "6 15 18 19 20 21 22 rings", "6 6 8 10 11 14 16 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 3 } } }