PC-Compounds ::= { { id { id cid 11256720 }, 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, 43, 44 }, element { s, o, o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 2, 3, 15, 20, 7, 8, 11, 9, 10, 34, 12, 19, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 12, 14, 13, 16, 17, 18, 35, 16, 19, 36, 18, 37, 38, 39, 21, 22, 23, 40, 24, 41, 25, 42, 25, 43, 44 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 28803, 10, -4 }, { 34473, 10, -4 }, { 28514, 10, -4 }, { -35914, 10, -4 }, { -5551, 10, -3 }, { -9628, 10, -4 }, { -36907, 10, -4 }, { -48031, 10, -4 }, { -42813, 10, -4 }, { -53553, 10, -4 }, { -26957, 10, -4 }, { -13794, 10, -4 }, { -5153, 10, -4 }, { -31618, 10, -4 }, { 1242, 10, -3 }, { 8097, 10, -4 }, { -984, 10, -3 }, { -23052, 10, -4 }, { 3238, 10, -4 }, { 38622, 10, -4 }, { 39828, 10, -4 }, { 44815, 10, -4 }, { 4754, 10, -3 }, { 52528, 10, -4 }, { 53891, 10, -4 }, { -43172, 10, -4 }, { -27011, 10, -4 }, { -45809, 10, -4 }, { -55611, 10, -4 }, { -3571, 10, -3 }, { -44462, 10, -4 }, { -63146, 10, -4 }, { -46775, 10, -4 }, { -59113, 10, -4 }, { -41897, 10, -4 }, { 14989, 10, -4 }, { -3216, 10, -4 }, { -26631, 10, -4 }, { 5871, 10, -4 }, { 34898, 10, -4 }, { 438, 10, -2 }, { 48586, 10, -4 }, { 57454, 10, -4 }, { 59887, 10, -4 } }, y { { 2983, 10, -4 }, { 16191, 10, -4 }, { -687, 10, -3 }, { -2849, 10, -4 }, { -23551, 10, -4 }, { -4759, 10, -4 }, { -12844, 10, -4 }, { -92, 10, -3 }, { -25878, 10, -4 }, { -14381, 10, -4 }, { 7768, 10, -4 }, { 6601, 10, -4 }, { 17579, 10, -4 }, { 19406, 10, -4 }, { 4716, 10, -4 }, { 1641, 10, -3 }, { 29286, 10, -4 }, { 3018, 10, -3 }, { -5483, 10, -4 }, { -3738, 10, -4 }, { -17448, 10, -4 }, { 4906, 10, -4 }, { -22731, 10, -4 }, { -378, 10, -4 }, { -14197, 10, -4 }, { -8888, 10, -4 }, { -14959, 10, -4 }, { 523, 10, -3 }, { 4365, 10, -4 }, { -30719, 10, -4 }, { -32784, 10, -4 }, { -12778, 10, -4 }, { -18884, 10, -4 }, { -32424, 10, -4 }, { 20192, 10, -4 }, { 24706, 10, -4 }, { 37778, 10, -4 }, { 39236, 10, -4 }, { -14956, 10, -4 }, { -24242, 10, -4 }, { 15682, 10, -4 }, { -3349, 10, -3 }, { 6265, 10, -4 }, { -1831, 10, -3 } }, z { { -14939, 10, -4 }, { -17448, 10, -4 }, { -25682, 10, -4 }, { 1881, 10, -4 }, { 37, 10, -3 }, { -6702, 10, -4 }, { 12603, 10, -4 }, { -6159, 10, -4 }, { 7237, 10, -4 }, { -10845, 10, -4 }, { 3587, 10, -4 }, { -797, 10, -4 }, { 1152, 10, -4 }, { 9752, 10, -4 }, { -9346, 10, -4 }, { -3258, 10, -4 }, { 7353, 10, -4 }, { 1164, 10, -3 }, { -10815, 10, -4 }, { -1772, 10, -4 }, { -655, 10, -4 }, { 7037, 10, -4 }, { 9698, 10, -4 }, { 17389, 10, -4 }, { 18719, 10, -4 }, { 207, 10, -2 }, { 16838, 10, -4 }, { -14967, 10, -4 }, { -241, 10, -4 }, { 416, 10, -4 }, { 15578, 10, -4 }, { -15884, 10, -4 }, { -18208, 10, -4 }, { -3131, 10, -4 }, { 13203, 10, -4 }, { -1835, 10, -4 }, { 8884, 10, -4 }, { 16442, 10, -4 }, { -15409, 10, -4 }, { -7536, 10, -4 }, { 624, 10, -3 }, { 10748, 10, -4 }, { 2443, 10, -3 }, { 26787, 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 "00ABC39000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 688442, 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 { 50798, 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 { "10042902 136 18117567228296358046", "10074138 170 18128266584367350633", "10319926 262 17986950748690255178", "11135609 201 14979089515254106874", "11545043 162 17702394957419931358", "11595378 159 18201997724895606694", "11796584 16 17603859044383849667", "12342043 65 16771859613173003830", "12553582 1 18129117760816798535", "12596602 18 18335692828796303376", "12616971 3 17822020769891215817", "12788726 201 18340783631361037334", "12839892 36 18272087162775918015", "12892183 10 18271796883854196026", "12895836 83 9367337163506360738", "13034934 17 17489869302002851325", "13533116 47 18187363255326502504", "13782708 43 17417261935673189686", "14178342 30 18268154145448289988", "14251751 18 17967806176095701207", "14420673 8 17694223271213048694", "14848178 5 18186516613819082794", "15163728 17 8646503950243455171", "15183329 4 14996272605072662887", "15188451 53 18334845104935882682", "17349148 13 18187091632598762238", "17857418 61 18186800283513363090", "18222031 100 17988652942649592973", "18785283 64 16701161148835745824", "20028762 73 18261104154665645642", "20645477 70 15575010472101320228", "21033648 29 16845576378820701857", "21065201 7 18057057813020747892", "21304303 282 17904465330492939653", "21728266 224 18409164389970350529", "21756936 100 12103551014053333836", "22079108 93 14549012208410817991", "23559900 14 17895759615897341556", "3004659 81 18113623403971339430", "312425 83 15719962448339348071", "339767 52 18334565854515010379", "3633792 109 17748823016681123868", "3729539 64 11603637079838559232", "376196 1 16480226047066338425", "3886686 26 17548415908444383554", "439807 62 17969222420994608483", "46194498 28 12325687530172492610", "49207404 50 17560238016680246452", "5104073 3 18059858303438266738", "5924683 9 18339358570029181689", "59682541 52 15213282145911406507", "613672 6 18201725089347025223", "633830 44 13262680386895940999", "6913067 236 17561355180349179343", "960060 61 15285644283300854118" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49166, 10, -2 }, { 1315, 10, -2 }, { 297, 10, -2 }, { 172, 10, -2 }, { 178, 10, -2 }, { 62, 10, -2 }, { -39, 10, -2 }, { -95, 10, -1 }, { 357, 10, -2 }, { -277, 10, -2 }, { 108, 10, -2 }, { 191, 10, -2 }, { -12, 10, -2 }, { -149, 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 { 1065505, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2696, 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 "2010.05.05" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 1.32", "10 0.27", "11 0.1", "12 0.31", "14 -0.15", "15 -0.01", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.65", "20 -0.01", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.65", "34 0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.9", "6 -0.62", "7 0.37", "8 0.37", "9 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 { 42, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 6 acceptor", "6 11 12 13 14 17 18 rings", "6 20 21 22 23 24 25 rings", "6 4 5 7 8 9 10 rings", "6 6 12 13 15 16 19 rings" } } }, count { heavy-atom 25, 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 } } }