PC-Compounds ::= { { id { id cid 66848863 }, 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 }, element { o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 8, 7, 8, 26, 21, 24, 5, 6, 11, 7, 10, 8, 9, 12, 15, 16, 13, 27, 17, 28, 14, 29, 14, 30, 31, 18, 32, 19, 33, 21, 34, 20, 35, 20, 36, 37, 22, 23, 38, 25, 39, 25, 40, 41 }, order { double, single, single, single, single, double, single, double, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 4, lbottom 28, right 17, rtop 21, rbottom 34, parity any, type planar } }, 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 }, conformers { { x { { 29702, 10, -4 }, { 36216, 10, -4 }, { -3129, 10, -3 }, { 9371, 10, -4 }, { 20057, 10, -4 }, { 1264, 10, -3 }, { 33228, 10, -4 }, { 26824, 10, -4 }, { 2641, 10, -4 }, { 17477, 10, -4 }, { -4528, 10, -4 }, { 43567, 10, -4 }, { 27774, 10, -4 }, { 40807, 10, -4 }, { -242, 10, -4 }, { -3996, 10, -4 }, { -12994, 10, -4 }, { -9762, 10, -4 }, { -13518, 10, -4 }, { -164, 10, -2 }, { -27058, 10, -4 }, { -35068, 10, -4 }, { -48272, 10, -4 }, { -44183, 10, -4 }, { -52994, 10, -4 }, { 45868, 10, -4 }, { 7456, 10, -4 }, { -7318, 10, -4 }, { 53771, 10, -4 }, { 25588, 10, -4 }, { 48794, 10, -4 }, { 485, 10, -3 }, { -1853, 10, -4 }, { -968, 10, -3 }, { -12008, 10, -4 }, { -18686, 10, -4 }, { -23814, 10, -4 }, { -31342, 10, -4 }, { -54871, 10, -4 }, { -47373, 10, -4 }, { -63249, 10, -4 } }, y { { -26698, 10, -4 }, { -4842, 10, -4 }, { 12882, 10, -4 }, { 2231, 10, -4 }, { 12538, 10, -4 }, { -10764, 10, -4 }, { 8678, 10, -4 }, { -14869, 10, -4 }, { -21465, 10, -4 }, { 26199, 10, -4 }, { 5895, 10, -4 }, { 1808, 10, -3 }, { 35628, 10, -4 }, { 31572, 10, -4 }, { -27948, 10, -4 }, { -25171, 10, -4 }, { 8918, 10, -4 }, { -38138, 10, -4 }, { -35361, 10, -4 }, { -41844, 10, -4 }, { 12763, 10, -4 }, { 15978, 10, -4 }, { 19548, 10, -4 }, { 164, 10, -2 }, { 19788, 10, -4 }, { -7357, 10, -4 }, { 29807, 10, -4 }, { 6366, 10, -4 }, { 14986, 10, -4 }, { 46149, 10, -4 }, { 38908, 10, -4 }, { -25178, 10, -4 }, { -20224, 10, -4 }, { 8568, 10, -4 }, { -43187, 10, -4 }, { -38246, 10, -4 }, { -49776, 10, -4 }, { 15777, 10, -4 }, { 22137, 10, -4 }, { 1643, 10, -3 }, { 22539, 10, -4 } }, z { { -4459, 10, -4 }, { -3122, 10, -4 }, { 10075, 10, -4 }, { 2294, 10, -4 }, { 1632, 10, -4 }, { 253, 10, -4 }, { -1075, 10, -4 }, { -2636, 10, -4 }, { 583, 10, -4 }, { 3648, 10, -4 }, { 489, 10, -3 }, { -1785, 10, -4 }, { 2949, 10, -4 }, { 232, 10, -4 }, { 12591, 10, -4 }, { -11112, 10, -4 }, { -489, 10, -3 }, { 12906, 10, -4 }, { -10799, 10, -4 }, { 121, 10, -3 }, { -2763, 10, -4 }, { -13603, 10, -4 }, { -11104, 10, -4 }, { 12115, 10, -4 }, { 1973, 10, -4 }, { -5064, 10, -4 }, { 5828, 10, -4 }, { 15381, 10, -4 }, { -3896, 10, -4 }, { 454, 10, -3 }, { -307, 10, -4 }, { 21791, 10, -4 }, { -20556, 10, -4 }, { -15247, 10, -4 }, { 22255, 10, -4 }, { -19905, 10, -4 }, { 1455, 10, -4 }, { -23794, 10, -4 }, { -19329, 10, -4 }, { 22485, 10, -4 }, { 4156, 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 "03FC085F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 853125, 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 { 35548, 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 { "10411042 1 17618786860230112062", "104564 63 17978791534376420330", "10670039 82 17542237104611752524", "10688039 33 17542226104440111227", "10930396 42 17976796729176230906", "1100329 8 18410006599124970034", "11421498 54 17344631427262274259", "11582403 64 15797580156909689717", "12156800 1 17831333788160624559", "12553582 1 17691405209714225403", "12730499 353 18261678056906321481", "12741549 16 16816553957978872351", "12788726 201 17832408075012934458", "13140716 1 18408887300334616723", "13149001 5 18270142140034142750", "13540713 4 18127985307254234932", "13583140 156 16733524109626582656", "1361 2 18262503871843556125", "13692114 37 18127671919953194159", "138480 1 17762054333467284243", "13911987 19 18047496438483889230", "14028597 1 17317300033001030675", "14955137 171 17900527987600871786", "15439362 3 18411981347704919596", "15664445 248 17767412283425052991", "16728300 4 16956165108736274402", "17138139 8 17698406096985933671", "18681886 176 18124584297865470722", "19427546 62 18409449198132378709", "21197605 99 18338812208015385427", "21307412 95 18057632927001949652", "21421861 104 17330284866077306611", "21641784 216 17540263471905589948", "22182937 141 18267868465524821920", "2255824 54 18196929981393060177", "23558518 356 18044372966372106490", "238 59 18339361842989245187", "23845131 108 18334010593233361987", "266924 87 17979913040600258750", "283562 15 17761484090601313690", "3060560 45 18265046938309521190", "3178227 256 18192158100569810187", "350125 39 17907586079383744736", "469060 322 16589135203759622455", "474 4 18341047432774626625", "633830 44 18130516219258905653", "6443956 14 17906457627775438660", "81228 2 17829603208134309281", "8272917 22 18125723383854525405", "9777508 108 18266177420930715993", "9981440 41 16911118460458605968", "9999458 23 18264208011016786063" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49866, 10, -2 }, { 858, 10, -2 }, { 572, 10, -2 }, { 111, 10, -2 }, { 341, 10, -2 }, { 469, 10, -2 }, { 2, 10, -2 }, { -1052, 10, -2 }, { -54, 10, -2 }, { 118, 10, -2 }, { 37, 10, -2 }, { 1, 10, 0 }, { 31, 10, -2 }, { 49, 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 { 1111722, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2614, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 3, 6, 5, 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 { "41", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.55", "20 -0.15", "21 0.34", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.03", "40 0.15", "41 0.15", "5 0.03", "6 -0.01", "7 0.12", "8 0.62", "9 0.03" } }, { 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 2 4 5 6 7 8 rings", "6 3 21 22 23 24 25 rings", "6 5 7 10 12 13 14 rings", "6 9 15 16 18 19 20 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }