PC-Compounds ::= { { id { id cid 575179 }, 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, 41, 42 }, element { o, o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22 }, aid2 { 10, 11, 18, 19, 6, 7, 8, 12, 13, 37, 9, 23, 24, 10, 25, 26, 11, 27, 28, 12, 29, 30, 31, 32, 33, 34, 35, 36, 14, 16, 15, 17, 18, 20, 19, 38, 21, 39, 19, 22, 40, 22, 41, 42 }, order { single, single, double, 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, double, single, double, single, double, single, single, single, single, single, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 55188, 10, -4 }, { -449, 10, -2 }, { -26092, 10, -4 }, { 34547, 10, -4 }, { 1362, 10, -4 }, { 29508, 10, -4 }, { 45258, 10, -4 }, { 39435, 10, -4 }, { 23526, 10, -4 }, { 50443, 10, -4 }, { 44747, 10, -4 }, { 12027, 10, -4 }, { -10159, 10, -4 }, { -20534, 10, -4 }, { -32477, 10, -4 }, { -12109, 10, -4 }, { -1897, 10, -3 }, { -348, 10, -2 }, { -24268, 10, -4 }, { -42383, 10, -4 }, { -28829, 10, -4 }, { -40521, 10, -4 }, { 37513, 10, -4 }, { 21918, 10, -4 }, { 41793, 10, -4 }, { 53521, 10, -4 }, { 47442, 10, -4 }, { 31323, 10, -4 }, { 3104, 10, -3 }, { 19658, 10, -4 }, { 58832, 10, -4 }, { 42701, 10, -4 }, { 36803, 10, -4 }, { 48933, 10, -4 }, { 8406, 10, -4 }, { 15698, 10, -4 }, { 1817, 10, -4 }, { -4908, 10, -4 }, { -10067, 10, -4 }, { -51574, 10, -4 }, { -27314, 10, -4 }, { -48155, 10, -4 } }, y { { 341, 10, -3 }, { 16866, 10, -4 }, { 33766, 10, -4 }, { -3918, 10, -4 }, { -1777, 10, -4 }, { -11173, 10, -4 }, { 5369, 10, -4 }, { -13248, 10, -4 }, { -1401, 10, -4 }, { 12727, 10, -4 }, { -5447, 10, -4 }, { 677, 10, -3 }, { 2957, 10, -4 }, { -6725, 10, -4 }, { -2206, 10, -4 }, { 16176, 10, -4 }, { -20652, 10, -4 }, { 12232, 10, -4 }, { 21769, 10, -4 }, { -11109, 10, -4 }, { -29574, 10, -4 }, { -24809, 10, -4 }, { -16911, 10, -4 }, { -18452, 10, -4 }, { 13093, 10, -4 }, { -75, 10, -4 }, { -19544, 10, -4 }, { -19813, 10, -4 }, { 5191, 10, -4 }, { -7347, 10, -4 }, { 19193, 10, -4 }, { 19075, 10, -4 }, { 277, 10, -4 }, { -12359, 10, -4 }, { 13458, 10, -4 }, { 13054, 10, -4 }, { -11574, 10, -4 }, { 23642, 10, -4 }, { -25071, 10, -4 }, { -7529, 10, -4 }, { -40272, 10, -4 }, { -31747, 10, -4 } }, z { { 16955, 10, -4 }, { 10281, 10, -4 }, { 1948, 10, -4 }, { -1223, 10, -4 }, { -12747, 10, -4 }, { -12866, 10, -4 }, { -5097, 10, -4 }, { 9023, 10, -4 }, { -23006, 10, -4 }, { 7226, 10, -4 }, { 21015, 10, -4 }, { -17154, 10, -4 }, { -7007, 10, -4 }, { -2415, 10, -4 }, { 3511, 10, -4 }, { -5517, 10, -4 }, { -3729, 10, -4 }, { 523, 10, -3 }, { 575, 10, -4 }, { 79, 10, -2 }, { 648, 10, -4 }, { 6449, 10, -4 }, { -17718, 10, -4 }, { -977, 10, -3 }, { -12011, 10, -4 }, { -9851, 10, -4 }, { 4927, 10, -4 }, { 12374, 10, -4 }, { -27461, 10, -4 }, { -31398, 10, -4 }, { 4458, 10, -4 }, { 11709, 10, -4 }, { 25959, 10, -4 }, { 28399, 10, -4 }, { -25065, 10, -4 }, { -8956, 10, -4 }, { -15221, 10, -4 }, { -8693, 10, -4 }, { -8105, 10, -4 }, { 12462, 10, -4 }, { -491, 10, -4 }, { 9837, 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 "0008C6CB00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 519866, 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 { 45701, 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 { "10319926 262 18342174424151632550", "10928967 22 16734097926359096834", "114674 6 15665940439763838667", "11545043 162 18201169754317748806", "11595378 159 18335420188161066670", "12035758 1 18270136668825997977", "12523318 42 18409443687425061529", "12553582 1 18123774177240130255", "12596602 18 18114178679250621904", "12633257 1 18410848859280750032", "12788726 201 18190482612526961551", "12892183 10 18410848863691586350", "13583140 156 17988066838622527986", "13994607 96 12895075154292108063", "14081887 123 18341618104952249279", "14178342 30 18335140852099474078", "14341114 328 18335416907281027104", "14420673 8 17976543810840964878", "14508693 111 17825672424217179834", "14848160 33 14996282509747067990", "14950920 106 18190717814164147336", "15342168 16 14764636317042498191", "15475509 35 16957065995422803443", "15537594 2 17386013832249135170", "15842332 3 17677353674101401700", "16994733 274 16557898985085402185", "17349148 13 16877661279666319330", "17780758 139 18261943086120576274", "1813 80 17095248016258278670", "19377110 9 17968379052356801604", "20554085 129 18197207045976993697", "20645477 70 14562537305777017540", "21033648 29 17489588948450422008", "21065199 12 18343304747537063286", "21065201 7 18340221691031074734", "212916 134 18195249906130266333", "21304303 282 18046884023745496165", "21728266 224 18260545658265326615", "21756936 100 17986938839115045964", "22122407 14 15338295466758928723", "23366157 5 17682414881160186661", "23557571 272 18201172008806053982", "23559900 14 18199489687311930830", "3009799 131 18339633525999891839", "339767 52 18041270058406326235", "3459 110 17630880697592036195", "474 4 13830141576370095734", "49207404 50 17918276441803138294", "5104073 3 18342464698941404738", "573450 72 18260834808195562543", "5924683 9 18408879659508850995", "633830 44 13901910042242598988", "6823239 73 18129119891358064924", "7064713 232 18335419024109222706", "7097593 13 18187368671159047590", "90316 7 18187092719510650173", "9862522 239 17751359478648821269" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42518, 10, -2 }, { 1168, 10, -2 }, { 281, 10, -2 }, { 168, 10, -2 }, { 1072, 10, -2 }, { 38, 10, -2 }, { -21, 10, -2 }, { -97, 10, -2 }, { 611, 10, -2 }, { -434, 10, -2 }, { 43, 10, -2 }, { 242, 10, -2 }, { -9, 10, -2 }, { -37, 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 { 903927, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2355, 10, -1 } } } } }, 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 { 3, 59, 39, 63, 54, 65, 4, 62, 1, 23, 25, 64, 44, 31, 19, 17, 49, 9, 57, 37, 32, 35, 41, 42, 47, 43, 24, 51, 5, 13, 8, 20, 34, 6, 10, 27, 30, 18, 61, 50, 15, 48, 38, 14, 22, 16, 29, 58, 2, 7, 60, 56, 33, 21, 36, 40, 55, 26, 45, 46, 12, 28, 11, 52, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.56", "10 0.28", "11 0.28", "12 0.37", "13 0.07", "14 0.03", "15 0.09", "16 -0.14", "17 -0.15", "18 0.48", "19 0.56", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.57", "37 0.4", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "5 -0.87", "6 0.27", "7 0.27", "8 0.27" } }, { 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 { 62, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "6 1 4 7 8 10 11 rings", "6 13 14 15 16 18 19 rings", "6 14 15 17 20 21 22 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 } } }