PC-Compounds ::= { { id { id cid 2926580 }, 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 }, element { s, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 11, 12, 12, 12, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 9, 10, 15, 18, 13, 29, 13, 14, 10, 14, 22, 8, 9, 11, 10, 13, 12, 19, 20, 21, 23, 24, 25, 15, 16, 17, 26, 18, 27, 28 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 12581, 10, -4 }, { -30413, 10, -4 }, { 6137, 10, -4 }, { 25413, 10, -4 }, { -1477, 10, -3 }, { -5529, 10, -4 }, { 31122, 10, -4 }, { 18793, 10, -4 }, { 29196, 10, -4 }, { 7917, 10, -4 }, { 44481, 10, -4 }, { 39302, 10, -4 }, { 17442, 10, -4 }, { -159, 10, -2 }, { -29664, 10, -4 }, { -41408, 10, -4 }, { -50944, 10, -4 }, { -43754, 10, -4 }, { 45055, 10, -4 }, { 46472, 10, -4 }, { 52556, 10, -4 }, { -8148, 10, -4 }, { 45055, 10, -4 }, { 4628, 10, -3 }, { 34863, 10, -4 }, { -4333, 10, -3 }, { -61711, 10, -4 }, { -46491, 10, -4 }, { 5395, 10, -4 } }, y { { -18888, 10, -4 }, { 9579, 10, -4 }, { 2473, 10, -3 }, { 28424, 10, -4 }, { -21529, 10, -4 }, { 15, 10, -3 }, { -1104, 10, -4 }, { 6039, 10, -4 }, { -14744, 10, -4 }, { -2412, 10, -4 }, { 5363, 10, -4 }, { -2556, 10, -3 }, { 20394, 10, -4 }, { -9324, 10, -4 }, { -3699, 10, -4 }, { -1002, 10, -3 }, { 438, 10, -4 }, { 12163, 10, -4 }, { 13257, 10, -4 }, { 9805, 10, -4 }, { -1702, 10, -4 }, { 9978, 10, -4 }, { -25375, 10, -4 }, { -24296, 10, -4 }, { -35527, 10, -4 }, { -20651, 10, -4 }, { -456, 10, -4 }, { 22614, 10, -4 }, { 3451, 10, -3 } }, z { { -266, 10, -4 }, { 164, 10, -4 }, { -628, 10, -3 }, { 5185, 10, -4 }, { 282, 10, -4 }, { -212, 10, -4 }, { -5, 10, -3 }, { -59, 10, -4 }, { -154, 10, -4 }, { -172, 10, -4 }, { 67, 10, -4 }, { -171, 10, -4 }, { 46, 10, -4 }, { 12, 10, -4 }, { 22, 10, -3 }, { 451, 10, -4 }, { 56, 10, -3 }, { 377, 10, -4 }, { -7502, 10, -4 }, { 9875, 10, -4 }, { -2084, 10, -4 }, { -25, 10, -3 }, { -9488, 10, -4 }, { 8177, 10, -4 }, { 778, 10, -4 }, { 537, 10, -4 }, { 748, 10, -4 }, { 369, 10, -4 }, { -61, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002CA7F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 372308, 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 18122907534750189014", "10608611 8 18409728508355238833", "10967382 1 18410292523407847478", "11471102 20 18410571769027707614", "116883 192 18125446306734129566", "12251169 10 18410572915783891239", "12403259 226 18408318870108492125", "13140716 1 18193828474119031048", "13922767 16 18412544340259035656", "14178342 30 18050552243142426578", "14341114 176 18410020918519249275", "14790565 3 18192717971776219108", "14866123 147 17116075790050776330", "15196674 1 18410575046282718831", "15442244 35 18340207392821084753", "15536298 74 18341331175509614345", "15885798 251 18263360292147496002", "1601671 61 18410576197698068052", "17492 89 18339641256377366143", "17802600 8 18408318891593981997", "18186145 218 17967526870488704299", "200 152 18131346410962440791", "20645477 70 18341333292950077742", "20671657 1 18410859892708562717", "21065198 57 18409450297664741835", "21267235 1 18339370656004180042", "21421861 104 17823970152863125842", "21478907 32 17762057640740379898", "221490 88 18335991964135612083", "22289505 5 18409726227485239236", "23402539 116 18270672057104030767", "23402655 69 18343018874418707511", "23559900 14 18342736308314874202", "3004659 81 18115032884075066054", "3060560 45 18060708286256877646", "335352 9 18338517409284724759", "34934 24 18411978083603029854", "351380 180 18410853253179642439", "3545911 37 18411420639491447627", "4214541 1 18411138022348900251", "474 4 18042123331026973917", "5104073 3 18410576171638270691", "543358 83 18411987948889389384", "58051976 100 18341332296586029159", "5939293 188 18411978061911584240", "602551 16 16081670966235181971", "7364860 26 18341049700522185336", "77779 3 18410294709667689347", "7832392 63 18340483482088245262", "84936 182 17986108741241467208", "9709674 26 18337677515682759467", "9971528 1 18342734083759016170", "9981440 41 17762329619248727984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34582, 10, -2 }, { 949, 10, -2 }, { 269, 10, -2 }, { 62, 10, -2 }, { 761, 10, -2 }, { 76, 10, -2 }, { 0, 10, 0 }, { -69, 10, -2 }, { -28, 10, -2 }, { -251, 10, -2 }, { -2, 10, -2 }, { -5, 10, -2 }, { 4, 10, -2 }, { 14, 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 { 735757, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1948, 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, 9, 11, 8, 5, 7, 17, 10, 3, 4, 13, 6, 18, 15, 14, 2, 16, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 0.1", "11 0.18", "12 0.18", "13 0.81", "14 0.71", "15 0.05", "16 -0.15", "17 -0.15", "18 -0.01", "2 -0.28", "22 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.5", "3 -0.65", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.18", "8 -0.09", "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 { 4, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 3 4 13 anion", "5 1 7 8 9 10 rings", "5 2 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 4 } } }