PC-Compounds ::= { { id { id cid 7027213 }, 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 }, element { s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 16, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 11, 12, 15, 18, 17, 22, 14, 15, 16, 11, 16, 26, 14, 29, 30, 10, 12, 13, 11, 14, 15, 23, 24, 25, 17, 19, 20, 27, 28, 21, 31, 32, 33, 34, 22, 35, 36 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 9305, 10, -4 }, { 35628, 10, -4 }, { -41516, 10, -4 }, { -5196, 10, -4 }, { 46702, 10, -4 }, { -14282, 10, -4 }, { -14961, 10, -4 }, { -5407, 10, -4 }, { 19058, 10, -4 }, { 4894, 10, -4 }, { -1629, 10, -4 }, { 2282, 10, -3 }, { 28638, 10, -4 }, { -2154, 10, -4 }, { 35922, 10, -4 }, { -20744, 10, -4 }, { -35477, 10, -4 }, { 4821, 10, -3 }, { -43922, 10, -4 }, { 45705, 10, -4 }, { -56799, 10, -4 }, { -54796, 10, -4 }, { 23629, 10, -4 }, { 35203, 10, -4 }, { 3484, 10, -3 }, { -21299, 10, -4 }, { 53788, 10, -4 }, { 53961, 10, -4 }, { -303, 10, -3 }, { -10294, 10, -4 }, { -41508, 10, -4 }, { 39789, 10, -4 }, { 39959, 10, -4 }, { 55127, 10, -4 }, { -66345, 10, -4 }, { -61419, 10, -4 } }, y { { 8101, 10, -4 }, { 1707, 10, -3 }, { -747, 10, -4 }, { -35787, 10, -4 }, { -3014, 10, -4 }, { 21374, 10, -4 }, { -1974, 10, -4 }, { -35415, 10, -4 }, { -15668, 10, -4 }, { -17208, 10, -4 }, { -5076, 10, -4 }, { -2416, 10, -4 }, { -27012, 10, -4 }, { -29786, 10, -4 }, { 3262, 10, -4 }, { 10922, 10, -4 }, { 11163, 10, -4 }, { 23911, 10, -4 }, { 21598, 10, -4 }, { 3884, 10, -3 }, { 15734, 10, -4 }, { 2127, 10, -4 }, { -36737, 10, -4 }, { -2655, 10, -3 }, { -26759, 10, -4 }, { -9931, 10, -4 }, { 21068, 10, -4 }, { 21115, 10, -4 }, { -30917, 10, -4 }, { -44289, 10, -4 }, { 32127, 10, -4 }, { 41744, 10, -4 }, { 41789, 10, -4 }, { 44389, 10, -4 }, { 20792, 10, -4 }, { -6403, 10, -4 } }, z { { -163, 10, -4 }, { 115, 10, -4 }, { 165, 10, -4 }, { -10876, 10, -4 }, { 169, 10, -4 }, { -351, 10, -4 }, { -433, 10, -4 }, { 11914, 10, -4 }, { -147, 10, -4 }, { -292, 10, -4 }, { -315, 10, -4 }, { -66, 10, -4 }, { -9, 10, -3 }, { -402, 10, -4 }, { 82, 10, -4 }, { -448, 10, -4 }, { -112, 10, -4 }, { 254, 10, -4 }, { -37, 10, -4 }, { 268, 10, -4 }, { 327, 10, -4 }, { 439, 10, -4 }, { -317, 10, -4 }, { -8844, 10, -4 }, { 8934, 10, -4 }, { -451, 10, -4 }, { 9243, 10, -4 }, { -8641, 10, -4 }, { 20698, 10, -4 }, { 12465, 10, -4 }, { -215, 10, -4 }, { 9013, 10, -4 }, { -8575, 10, -4 }, { 373, 10, -4 }, { 49, 10, -3 }, { 691, 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 "006B3A0D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 4876, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40598, 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 { "10050765 1 18266740367554644150", "10090160 65 18336260163716180573", "10411042 1 17690280409277611542", "10493431 412 18337670931202255308", "10835480 77 18263075527780315957", "11578080 2 17058911450868840218", "12403259 226 17827636946526294422", "12769317 202 18341320124401090952", "12788726 201 17904468954938707882", "13140716 1 18335419032715157083", "138480 1 17906453225576235382", "13955234 65 18336266721714692482", "14528608 73 18412545401248171053", "146900 427 18341339890351692929", "14787075 74 18272085037215180781", "14790565 3 18412547617361969089", "14955137 171 17974277730260845674", "15196674 1 18410855468950490805", "15342168 16 18408885156866725124", "18681886 176 18197209253104815506", "19427546 62 18409450263246695251", "20645477 70 18195807363041841359", "21049683 118 18190718994510150696", "21197605 99 18337962289574278731", "21521721 280 18341901831088071937", "21709351 56 18195237811486153655", "23227448 37 18196655309623772468", "23558518 356 17898853715191471066", "23559900 14 18121494649032522867", "239999 70 18128257783504424951", "245318 6 17606696973984763780", "335352 9 18410856539156873246", "33824 294 18264490585874590619", "350125 39 18337390422999030292", "394222 165 18335977571541863827", "474 4 18411418367237554809", "474229 33 18410292519281880123", "5104073 3 18262243201461236329", "621550 34 18115022983858463749", "6327066 14 18337107990197809204", "633830 44 18271524200185099165", "7364860 26 18052538777128181223", "7808743 9 18194115442290971536", "8272917 22 18197501723186682559", "9709674 26 18121787123853553851", "9999458 23 18263927639894565382" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41729, 10, -2 }, { 1117, 10, -2 }, { 44, 10, -1 }, { 69, 10, -2 }, { 734, 10, -2 }, { 149, 10, -2 }, { 2, 10, -2 }, { -1117, 10, -2 }, { 17, 10, -2 }, { -392, 10, -2 }, { 6, 10, -2 }, { 5, 10, -2 }, { 32, 10, -2 }, { 6, 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 { 880168, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2364, 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 { 1, 55, 64, 35, 34, 65, 2, 18, 63, 30, 54, 15, 42, 60, 17, 41, 43, 31, 27, 24, 13, 47, 51, 5, 62, 16, 37, 20, 57, 32, 3, 9, 4, 26, 56, 39, 25, 59, 52, 36, 38, 21, 7, 14, 33, 40, 23, 10, 28, 58, 48, 53, 61, 11, 50, 44, 29, 22, 12, 19, 45, 8, 6, 46, 49 } } } } }, 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 -0.08", "10 -0.09", "11 0.1", "12 -0.05", "13 0.18", "14 0.72", "15 0.81", "16 0.71", "17 0.05", "18 0.28", "19 -0.15", "2 -0.43", "21 -0.15", "22 -0.01", "26 0.37", "29 0.37", "3 -0.28", "30 0.37", "31 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.8", "9 -0.18" } }, { 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 { 7, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 9 10 11 12 rings", "5 3 17 19 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 9 } } }