PC-Compounds ::= { { id { id cid 60635840 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 19, 19, 20, 21 }, aid2 { 3, 4, 9, 11, 17, 20, 18, 10, 10, 12, 18, 25, 29, 30, 20, 13, 14, 13, 15, 22, 16, 23, 16, 24, 26, 18, 19, 21, 27, 21, 28 }, order { double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 45065, 10, -4 }, { -27596, 10, -4 }, { 37838, 10, -4 }, { 57729, 10, -4 }, { -10353, 10, -4 }, { -57255, 10, -4 }, { -3619, 10, -3 }, { -1849, 10, -4 }, { 47402, 10, -4 }, { -44943, 10, -4 }, { 34346, 10, -4 }, { 11969, 10, -4 }, { 2053, 10, -3 }, { 396, 10, -2 }, { 17223, 10, -4 }, { 31038, 10, -4 }, { -25831, 10, -4 }, { -11906, 10, -4 }, { -37973, 10, -4 }, { -41013, 10, -4 }, { -47833, 10, -4 }, { 16355, 10, -4 }, { 50325, 10, -4 }, { 11271, 10, -4 }, { -4916, 10, -4 }, { 35141, 10, -4 }, { -39576, 10, -4 }, { -58563, 10, -4 }, { 43026, 10, -4 }, { 56613, 10, -4 } }, y { { 14861, 10, -4 }, { 2811, 10, -4 }, { 26207, 10, -4 }, { 10753, 10, -4 }, { -28027, 10, -4 }, { 21338, 10, -4 }, { 27518, 10, -4 }, { -6105, 10, -4 }, { 1749, 10, -3 }, { 18367, 10, -4 }, { 1084, 10, -4 }, { -8018, 10, -4 }, { 2993, 10, -4 }, { -11839, 10, -4 }, { -2094, 10, -3 }, { -2285, 10, -3 }, { -10661, 10, -4 }, { -15861, 10, -4 }, { -17124, 10, -4 }, { 4973, 10, -4 }, { -6971, 10, -4 }, { 13032, 10, -4 }, { -13562, 10, -4 }, { -29959, 10, -4 }, { 3602, 10, -4 }, { -32907, 10, -4 }, { -2781, 10, -3 }, { -8271, 10, -4 }, { 25792, 10, -4 }, { 15218, 10, -4 } }, z { { 871, 10, -4 }, { -17, 10, -4 }, { 6444, 10, -4 }, { 677, 10, -3 }, { -299, 10, -4 }, { 268, 10, -4 }, { 406, 10, -4 }, { -88, 10, -4 }, { -1585, 10, -3 }, { 224, 10, -4 }, { 611, 10, -4 }, { 159, 10, -4 }, { 353, 10, -4 }, { 674, 10, -4 }, { 222, 10, -4 }, { 477, 10, -4 }, { -244, 10, -4 }, { -296, 10, -4 }, { -399, 10, -4 }, { -26, 10, -4 }, { -259, 10, -4 }, { 238, 10, -4 }, { 809, 10, -4 }, { 79, 10, -4 }, { -76, 10, -4 }, { 51, 10, -3 }, { -591, 10, -4 }, { -315, 10, -4 }, { -20029, 10, -4 }, { -19792, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039D3AC000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 310813, 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 { 55934, 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 { "10378564 45 18130236973770661494", "10498660 4 18343869913250595120", "10670039 82 18261967322769143412", "11405975 8 18262234426183959467", "11595378 159 16878213165388782524", "12107183 9 18048308947047833986", "12390115 104 18271260356413076609", "12596602 18 16950843716848850753", "12916748 109 18409172138218316755", "13073987 5 18335419075554105835", "13785724 45 17834391216676950826", "14251764 38 18199753535743202145", "14251764 75 18270411477597311889", "14528608 73 18341894125283655430", "14739800 52 18267847545287529360", "14848178 96 18410569574230906049", "15196674 1 18411136918204753539", "15239154 128 18411419518199002230", "17834072 32 18340770356002279769", "17844677 252 18411708659872067619", "17868525 174 18046053862048137330", "17959699 21 18411419531379309946", "20715895 44 18123183503225229625", "21065198 57 18410292475947598531", "21304253 335 18334299768600813260", "21315763 129 18339920528066521530", "21315764 268 18189893128482038893", "21421861 104 17895460424850318682", "21452121 103 18411412913304504042", "23402655 69 18343861108562402430", "23559900 14 18200310996839539626", "245318 6 16954800979562348788", "268830 7 18187634778526826255", "2838139 119 18270674376597100636", "335352 9 18339079290313853558", "34797466 226 17560528411734227981", "350125 39 18335701603572614244", "3545911 37 18337956795672355146", "4214541 1 18411136896909336571", "474 4 17822575022672791934", "5104073 3 18260547805564586467", "543358 83 18411702046002116586", "59755656 215 18413394224957718942", "633830 44 18339074891808640415", "77779 3 18410575072000268779", "7808743 9 18338795727312721170", "90127 26 18336558148025372962", "960060 61 12679186041888344402", "9981440 41 18335702775434756531" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38586, 10, -2 }, { 1324, 10, -2 }, { 307, 10, -2 }, { 72, 10, -2 }, { 281, 10, -2 }, { 69, 10, -2 }, { 14, 10, -2 }, { 859, 10, -2 }, { -2, 10, -2 }, { 38, 10, -2 }, { -4, 10, -2 }, { -68, 10, -2 }, { 21, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 816504, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2169, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 31, 37, 17, 6, 39, 14, 26, 34, 32, 36, 21, 4, 25, 24, 38, 12, 3, 35, 22, 30, 18, 40, 11, 27, 15, 28, 33, 23, 2, 7, 9, 13, 19, 5, 29, 10, 8, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 1.45", "10 0.96", "11 -0.01", "12 0.12", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.05", "18 0.71", "19 -0.15", "2 -0.28", "20 0.22", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.42", "3 -0.65", "30 0.42", "4 -0.65", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.55", "9 -0.98" } }, { 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 { 5, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 2 17 19 20 21 rings", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 21, 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 2 } } }