PC-Compounds ::= { { id { id cid 10868 }, 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 }, element { 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, 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, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14 }, aid2 { 3, 15, 4, 15, 5, 6, 16, 7, 8, 17, 9, 18, 19, 10, 20, 21, 11, 22, 23, 12, 24, 25, 13, 26, 27, 13, 28, 29, 14, 30, 31, 14, 32, 33, 34, 35, 36, 37 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 35, 36, 37 }, conformers { { x { { 11437, 10, -4 }, { -11425, 10, -4 }, { 17462, 10, -4 }, { -17468, 10, -4 }, { 22478, 10, -4 }, { 28692, 10, -4 }, { -22492, 10, -4 }, { -28698, 10, -4 }, { 34686, 10, -4 }, { 40867, 10, -4 }, { -34688, 10, -4 }, { -40863, 10, -4 }, { 45814, 10, -4 }, { -45816, 10, -4 }, { 16, 10, -4 }, { 10062, 10, -4 }, { -10074, 10, -4 }, { 14554, 10, -4 }, { 25222, 10, -4 }, { 31845, 10, -4 }, { 25034, 10, -4 }, { -14567, 10, -4 }, { -25249, 10, -4 }, { -31865, 10, -4 }, { -25035, 10, -4 }, { 31779, 10, -4 }, { 3842, 10, -3 }, { 48922, 10, -4 }, { 38324, 10, -4 }, { -31767, 10, -4 }, { -38429, 10, -4 }, { -48918, 10, -4 }, { -38307, 10, -4 }, { 49721, 10, -4 }, { 54131, 10, -4 }, { -49736, 10, -4 }, { -54125, 10, -4 } }, y { { 2654, 10, -4 }, { -2651, 10, -4 }, { 4052, 10, -4 }, { -4053, 10, -4 }, { -9602, 10, -4 }, { 14408, 10, -4 }, { 9599, 10, -4 }, { -14409, 10, -4 }, { -14437, 10, -4 }, { 9435, 10, -4 }, { 14436, 10, -4 }, { -9434, 10, -4 }, { -4005, 10, -4 }, { 4004, 10, -4 }, { 4, 10, -4 }, { 7774, 10, -4 }, { -7776, 10, -4 }, { -17152, 10, -4 }, { -8857, 10, -4 }, { 16885, 10, -4 }, { 23699, 10, -4 }, { 17148, 10, -4 }, { 8851, 10, -4 }, { -16888, 10, -4 }, { -23699, 10, -4 }, { -16786, 10, -4 }, { -23741, 10, -4 }, { 16835, 10, -4 }, { 8499, 10, -4 }, { 16788, 10, -4 }, { 23739, 10, -4 }, { -16835, 10, -4 }, { -8496, 10, -4 }, { -274, 10, -3 }, { -7545, 10, -4 }, { 2735, 10, -4 }, { 7547, 10, -4 } }, z { { -9248, 10, -4 }, { -9221, 10, -4 }, { 4083, 10, -4 }, { 4101, 10, -4 }, { 88, 10, -2 }, { 3423, 10, -4 }, { 8816, 10, -4 }, { 3422, 10, -4 }, { 976, 10, -4 }, { -4366, 10, -4 }, { 977, 10, -4 }, { -4382, 10, -4 }, { 88, 10, -3 }, { 863, 10, -4 }, { -9124, 10, -4 }, { 11322, 10, -4 }, { 11343, 10, -4 }, { 8162, 10, -4 }, { 19404, 10, -4 }, { 1364, 10, -3 }, { -1111, 10, -4 }, { 819, 10, -3 }, { 19415, 10, -4 }, { 13633, 10, -4 }, { -111, 10, -3 }, { -9335, 10, -4 }, { 5405, 10, -4 }, { -3684, 10, -4 }, { -14994, 10, -4 }, { -9329, 10, -4 }, { 5403, 10, -4 }, { -3712, 10, -4 }, { -15007, 10, -4 }, { 11052, 10, -4 }, { -5315, 10, -4 }, { 1103, 10, -3 }, { -5342, 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 "00002A7400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 69749, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25412, 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 { "12107183 9 17762056536458265330", "12251169 10 18410855460128161894", "124424 183 18131912645848399385", "12500047 106 18408037420716981835", "12670546 56 18411131441973764585", "13167823 11 18411980269351045415", "13533116 47 18410289186292605411", "13760787 19 18412265051283593550", "14252887 29 16660646241375140080", "15375358 24 15791727520485774928", "17834072 33 18410012160669424054", "18186145 218 17967808344943091163", "19107657 47 17632577136659421194", "19422 9 18410577279845119306", "200 152 18343014519437991855", "20233049 118 17203609277027766736", "20279233 1 15719390641904450952", "20281475 54 15502374530093045993", "20528008 55 18334010614127709203", "20645477 70 18335417937625148894", "20828058 21 17847064384880888276", "22485316 2 18040714762116080074", "22854114 59 18040151829410989232", "23048698 100 18410013234342754280", "23402539 116 18343013390299397645", "23402655 69 18409450301906669194", "23557571 272 16988854895121009469", "23559900 14 18412258462761544176", "351380 180 18202279195646051609", "42 15 18408887325729841438", "4214541 1 18410292493232384577", "474 4 18043531835856607076", "5104073 3 18410573993741386705", "581208 293 17748824142110254538", "77779 3 18410013238653409290", "81228 2 15358525342263754620", "9709674 26 18411987965822033807" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29873, 10, -2 }, { 984, 10, -2 }, { 148, 10, -2 }, { 93, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 }, { 18, 10, -2 }, { 0, 10, 0 }, { 17, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -38, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 601083, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1718, 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, 19, 11, 15, 18, 22, 21, 3, 8, 20, 6, 4, 10, 5, 2, 12, 9, 17, 16, 13, 14, 7, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.55", "15 0.6", "2 -0.55", "3 0.25", "4 0.25" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 44, 10, -1 } }, { 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 { "5", "1 1 acceptor", "1 2 acceptor", "3 1 2 15 cation", "6 3 5 6 9 10 13 rings", "6 4 7 8 11 12 14 rings" } } }, count { heavy-atom 15, 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 } } }