PC-Compounds ::= { { id { id cid 6604918 }, 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 }, element { cl, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 20, 12, 6, 9, 12, 6, 10, 8, 12, 7, 8, 11, 13, 16, 23, 24, 14, 15, 14, 25, 17, 18, 26, 19, 27, 28, 29, 30, 31, 20, 32, 21, 33, 34, 35, 36, 22, 22, 37, 38 }, order { single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 38 }, conformers { { x { { 4991, 10, -3 }, { -8159, 10, -4 }, { -18001, 10, -4 }, { -27547, 10, -4 }, { 578, 10, -3 }, { -16522, 10, -4 }, { -3672, 10, -4 }, { 7564, 10, -4 }, { -31579, 10, -4 }, { -25673, 10, -4 }, { -2053, 10, -4 }, { -6854, 10, -4 }, { 21516, 10, -4 }, { -13254, 10, -4 }, { -37956, 10, -4 }, { -36815, 10, -4 }, { 28279, 10, -4 }, { 27778, 10, -4 }, { -42961, 10, -4 }, { 4146, 10, -3 }, { 40959, 10, -4 }, { 478, 10, -2 }, { -31436, 10, -4 }, { -38278, 10, -4 }, { 7768, 10, -4 }, { -12129, 10, -4 }, { -45877, 10, -4 }, { -36097, 10, -4 }, { -37299, 10, -4 }, { -30362, 10, -4 }, { -46878, 10, -4 }, { 23294, 10, -4 }, { 2253, 10, -3 }, { -35447, 10, -4 }, { -52047, 10, -4 }, { -45286, 10, -4 }, { 45894, 10, -4 }, { 58067, 10, -4 } }, y { { 9652, 10, -4 }, { -37247, 10, -4 }, { -16534, 10, -4 }, { 549, 10, -3 }, { -19495, 10, -4 }, { -2424, 10, -4 }, { 2842, 10, -4 }, { -6697, 10, -4 }, { -21896, 10, -4 }, { 18861, 10, -4 }, { 16707, 10, -4 }, { -25027, 10, -4 }, { -1925, 10, -4 }, { 24907, 10, -4 }, { 27315, 10, -4 }, { -23041, 10, -4 }, { 1215, 10, -4 }, { -597, 10, -4 }, { 31142, 10, -4 }, { 5736, 10, -4 }, { 3924, 10, -4 }, { 7091, 10, -4 }, { -31906, 10, -4 }, { -15864, 10, -4 }, { 21331, 10, -4 }, { 3569, 10, -3 }, { 21844, 10, -4 }, { 36378, 10, -4 }, { -13241, 10, -4 }, { -29461, 10, -4 }, { -27341, 10, -4 }, { 145, 10, -4 }, { -3036, 10, -4 }, { 36959, 10, -4 }, { 37194, 10, -4 }, { 2224, 10, -3 }, { 498, 10, -3 }, { 10604, 10, -4 } }, z { { -22981, 10, -4 }, { -366, 10, -4 }, { 1458, 10, -4 }, { 2791, 10, -4 }, { 1017, 10, -4 }, { 2316, 10, -4 }, { 2464, 10, -4 }, { 198, 10, -3 }, { 1252, 10, -4 }, { 3273, 10, -4 }, { 2808, 10, -4 }, { 634, 10, -4 }, { 2617, 10, -4 }, { 3259, 10, -4 }, { 3795, 10, -4 }, { -12964, 10, -4 }, { -9123, 10, -4 }, { 14964, 10, -4 }, { -10107, 10, -4 }, { -8509, 10, -4 }, { 1558, 10, -3 }, { 3842, 10, -4 }, { 5725, 10, -4 }, { 7477, 10, -4 }, { 2803, 10, -4 }, { 3583, 10, -4 }, { 9055, 10, -4 }, { 9685, 10, -4 }, { -17822, 10, -4 }, { -1905, 10, -3 }, { -12967, 10, -4 }, { -1873, 10, -3 }, { 24163, 10, -4 }, { -15555, 10, -4 }, { -9324, 10, -4 }, { -1605, 10, -3 }, { 25196, 10, -4 }, { 4474, 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 "0064C87600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 621209, 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 { 40685, 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 18199163219107062624", "10411042 1 17834674181352957850", "10498660 4 18412547583139192400", "11640471 11 17749403589186151356", "12173636 292 18411416181078043716", "12236239 1 17749943488234750114", "12390115 104 18199766781522537697", "12403814 3 17458343005469388861", "12553582 1 18194969766603645595", "12788726 201 18189621711981196938", "13140716 1 17905042904298099507", "13965767 371 17969773082555575960", "14739800 52 18120646097346630512", "14790565 3 18338813307147055385", "15806764 133 17774730856627717664", "15842332 3 17895185637047951738", "15961568 22 17836638996437897360", "16752209 62 18410289250458366114", "16945 1 18339360897659083714", "17357779 13 17986659566580826071", "173720 79 18115010914789313225", "18186145 218 17775294845999686456", "204376 136 18265333915424622849", "20510252 161 18272089426249654242", "20715895 44 17318720267286407605", "20871999 31 18341619247392516180", "21641784 216 18259984916067553661", "22149856 69 18122361086472862233", "22182313 1 18269291087990642943", "2255824 54 17476643075275201401", "22620623 9 18060420243974165919", "23366157 5 17612881396182763203", "23402539 116 18199739405190158543", "23419403 2 17058345202448652689", "23557571 272 18130227176845030208", "23558518 356 18261391122272310650", "23559900 14 18201162045046299660", "23598291 2 17894629253935832898", "25147074 1 18261099730437204762", "2748010 2 18268723726984586803", "283562 15 18341043112390980827", "350125 39 18409735097141623817", "394222 165 17827078398951593713", "458136 41 17981060625675698673", "53917941 68 18266157492805033293", "68521 5 18339359789910689171", "7364860 26 17693371148878005010", "77492 1 17821725070378083058", "7808743 9 18408611344533910148", "81228 2 18341619277362452298", "84936 182 17696747762093445025" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43381, 10, -2 }, { 923, 10, -2 }, { 362, 10, -2 }, { 134, 10, -2 }, { 653, 10, -2 }, { 109, 10, -2 }, { 45, 10, -2 }, { -478, 10, -2 }, { 271, 10, -2 }, { -62, 10, -1 }, { 51, 10, -2 }, { 18, 10, -1 }, { -31, 10, -2 }, { -69, 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 { 931853, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2402, 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, 4, 2, 7, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "10 0.17", "11 -0.15", "12 0.84", "13 0.09", "14 -0.15", "15 0.14", "17 -0.15", "18 -0.15", "2 -0.57", "20 0.18", "21 -0.15", "22 -0.15", "25 0.15", "26 0.15", "3 -0.48", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "4 -0.62", "5 -0.66", "6 0.43", "7 0.09", "8 0.28", "9 0.3" } }, { 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 { "8", "1 19 hydrophobe", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "6 13 17 18 20 21 22 rings", "6 3 5 6 7 8 12 rings", "6 4 6 7 10 11 14 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 4 } } }