PC-Compounds ::= { { id { id cid 5281697 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 8, 9, 11, 28, 15, 29, 16, 30, 10, 21, 31, 8, 10, 11, 14, 12, 13, 13, 15, 17, 18, 22, 16, 23, 16, 19, 24, 20, 25, 21, 26, 21, 27 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 1882, 10, -4 }, { -38266, 10, -4 }, { -53196, 10, -4 }, { -40859, 10, -4 }, { -14296, 10, -4 }, { 65107, 10, -4 }, { -17936, 10, -4 }, { -11748, 10, -4 }, { 9826, 10, -4 }, { -9542, 10, -4 }, { -31869, 10, -4 }, { 24322, 10, -4 }, { 5062, 10, -4 }, { -19481, 10, -4 }, { -39579, 10, -4 }, { -334, 10, -2 }, { 33184, 10, -4 }, { 29235, 10, -4 }, { 46878, 10, -4 }, { 42928, 10, -4 }, { 51749, 10, -4 }, { 11289, 10, -4 }, { -14688, 10, -4 }, { 29769, 10, -4 }, { 22599, 10, -4 }, { 53644, 10, -4 }, { 46668, 10, -4 }, { -31879, 10, -4 }, { -55701, 10, -4 }, { -50263, 10, -4 }, { 69706, 10, -4 } }, y { { 7621, 10, -4 }, { -19395, 10, -4 }, { 34, 10, -2 }, { 28094, 10, -4 }, { -297, 10, -2 }, { 6998, 10, -4 }, { -6397, 10, -4 }, { 6067, 10, -4 }, { -3714, 10, -4 }, { -1845, 10, -3 }, { -7381, 10, -4 }, { -909, 10, -4 }, { -16245, 10, -4 }, { 17653, 10, -4 }, { 4225, 10, -4 }, { 16714, 10, -4 }, { -10173, 10, -4 }, { 11025, 10, -4 }, { -752, 10, -3 }, { 13679, 10, -4 }, { 4406, 10, -4 }, { -2508, 10, -3 }, { 27392, 10, -4 }, { -19474, 10, -4 }, { 18392, 10, -4 }, { -14801, 10, -4 }, { 2298, 10, -3 }, { -26664, 10, -4 }, { -5983, 10, -4 }, { 256, 10, -2 }, { -477, 10, -4 } }, z { { -455, 10, -4 }, { 1153, 10, -4 }, { -368, 10, -4 }, { -1908, 10, -4 }, { 1849, 10, -4 }, { -428, 10, -4 }, { 385, 10, -4 }, { -396, 10, -4 }, { 376, 10, -4 }, { 1175, 10, -4 }, { 398, 10, -4 }, { 173, 10, -4 }, { 1102, 10, -4 }, { -1173, 10, -4 }, { -376, 10, -4 }, { -116, 10, -3 }, { -5378, 10, -4 }, { 5519, 10, -4 }, { -5577, 10, -4 }, { 5318, 10, -4 }, { -229, 10, -4 }, { 1875, 10, -4 }, { -1784, 10, -4 }, { -9843, 10, -4 }, { 998, 10, -3 }, { -9972, 10, -4 }, { 9513, 10, -4 }, { 1684, 10, -4 }, { 228, 10, -4 }, { -1778, 10, -4 }, { -462, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005097A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 63223, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45711, 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 18339625825081195930", "10411042 1 17833271204996093459", "10493431 412 18339369548524999705", "10498660 4 18336542707697077949", "10608611 8 18342173410280654128", "10646746 165 18410573976930762244", "11315181 36 17967813890389513380", "11578080 2 13756702948478097673", "11595378 159 17530951459133022432", "12107183 9 17901657173352244522", "12173636 292 18409726240512267175", "12236239 1 17458623445659141570", "12390115 104 18270976634926273329", "12403259 415 18201996655522882608", "12596602 18 16660369224522060160", "12916748 109 18408890624269960579", "13140716 1 17974859676664193147", "13402501 40 18342737420969964016", "13544592 145 18270128920288381310", "14790565 3 17908994201191005865", "15042514 8 18191873533892405547", "15196674 1 18410856529976081566", "15375358 24 18343866615200910982", "18186145 218 18201727214817350440", "200 152 16845855685150138058", "20510252 161 18342459248711938305", "20645477 56 18410293622761219728", "20645477 70 17203057288073627646", "21033648 29 18342165666017276744", "21065198 57 18411699928693820962", "21236236 1 18341332275253441647", "21267235 1 18336835306807786307", "21279426 13 18269558226339808350", "21421861 104 17750502985271953402", "22122407 14 15430327897065223269", "221357 26 18131628967532776153", "23175994 123 17275108344395955280", "23227448 37 18341048618053264060", "23402539 116 18412538846827169727", "23402655 69 18131068208529289652", "23557571 272 18342746251538334052", "23559900 14 18271526391151403446", "3004659 81 18335707088557568278", "335352 9 18410856568245613789", "350125 39 18409452522194264837", "351380 180 18342174479584923540", "3545911 37 18341896294727416792", "4028521 119 18341892969874116496", "4073 2 18114749334839713034", "4214541 1 18411419514305071984", "495365 180 17346303926350983370", "5104073 3 18335985259569948114", "633830 44 18200025115004324501", "69090 78 18343580754709273606", "77779 3 18411982455700122788", "9709674 26 18342463659786276182" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39695, 10, -2 }, { 117, 10, -1 }, { 235, 10, -2 }, { 66, 10, -2 }, { 905, 10, -2 }, { 35, 10, -2 }, { 0, 10, 0 }, { -396, 10, -2 }, { 51, 10, -2 }, { -232, 10, -2 }, { -7, 10, -2 }, { 24, 10, -2 }, { -1, 10, -2 }, { 68, 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 { 891042, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2087, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.16", "10 0.47", "11 0.08", "12 0.03", "13 -0.14", "14 -0.15", "15 0.08", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.08", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "4 -0.53", "5 -0.57", "6 -0.53", "7 0.09", "8 0.08", "9 0.05" } }, { 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 { 1, 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 { "9", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 donor", "6 1 7 8 9 10 13 rings", "6 12 17 18 19 20 21 rings", "6 7 8 11 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 95 } } }