PC-Compounds ::= { { id { id cid 1458240 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 18, 19, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 19, 20, 15, 22, 25, 21, 9, 11, 15, 17, 20, 20, 21, 37, 9, 10, 26, 27, 28, 29, 11, 12, 13, 14, 30, 16, 31, 16, 17, 18, 32, 19, 33, 34, 35, 36, 22, 23, 24, 38, 25, 39, 40 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2079, 10, -3 }, { -53216, 10, -4 }, { 6198, 10, -3 }, { 32894, 10, -4 }, { -52209, 10, -4 }, { 11784, 10, -4 }, { 35727, 10, -4 }, { -47853, 10, -4 }, { -58686, 10, -4 }, { -35608, 10, -4 }, { -38453, 10, -4 }, { -22724, 10, -4 }, { -28385, 10, -4 }, { -12544, 10, -4 }, { -58589, 10, -4 }, { -15361, 10, -4 }, { 917, 10, -4 }, { -73451, 10, -4 }, { 3786, 10, -4 }, { 2279, 10, -3 }, { 3997, 10, -3 }, { 547, 10, -2 }, { 61717, 10, -4 }, { 75198, 10, -4 }, { 74825, 10, -4 }, { -49983, 10, -4 }, { -46902, 10, -4 }, { -66477, 10, -4 }, { -63468, 10, -4 }, { -20922, 10, -4 }, { -302, 10, -2 }, { -7494, 10, -4 }, { -78459, 10, -4 }, { -77571, 10, -4 }, { -75387, 10, -4 }, { -2839, 10, -4 }, { 4283, 10, -3 }, { 58074, 10, -4 }, { 84076, 10, -4 }, { 82414, 10, -4 } }, y { { 28074, 10, -4 }, { -27055, 10, -4 }, { 2752, 10, -4 }, { -16214, 10, -4 }, { -4914, 10, -4 }, { 4184, 10, -4 }, { 6848, 10, -4 }, { 17974, 10, -4 }, { 7263, 10, -4 }, { 10831, 10, -4 }, { -2266, 10, -4 }, { 15916, 10, -4 }, { -10582, 10, -4 }, { 762, 10, -3 }, { -16901, 10, -4 }, { -5534, 10, -4 }, { 12569, 10, -4 }, { -16983, 10, -4 }, { 25858, 10, -4 }, { 11274, 10, -4 }, { -6342, 10, -4 }, { -8259, 10, -4 }, { -19422, 10, -4 }, { -15128, 10, -4 }, { -1563, 10, -4 }, { 26732, 10, -4 }, { 21026, 10, -4 }, { 10506, 10, -4 }, { 4891, 10, -4 }, { 261, 10, -2 }, { -20787, 10, -4 }, { -12066, 10, -4 }, { -9444, 10, -4 }, { -26788, 10, -4 }, { -15121, 10, -4 }, { 34257, 10, -4 }, { 14033, 10, -4 }, { -29473, 10, -4 }, { -21163, 10, -4 }, { 6052, 10, -4 } }, z { { 5093, 10, -4 }, { 592, 10, -3 }, { 72, 10, -4 }, { -2532, 10, -4 }, { -1387, 10, -4 }, { 1041, 10, -4 }, { 1423, 10, -4 }, { -8362, 10, -4 }, { -6701, 10, -4 }, { -3661, 10, -4 }, { 257, 10, -4 }, { -3003, 10, -4 }, { 4934, 10, -4 }, { 1689, 10, -4 }, { 1494, 10, -4 }, { 5627, 10, -4 }, { 2496, 10, -4 }, { -1208, 10, -4 }, { 4754, 10, -4 }, { 2225, 10, -4 }, { -857, 10, -4 }, { -1555, 10, -4 }, { -3574, 10, -4 }, { -3214, 10, -4 }, { -97, 10, -3 }, { -2156, 10, -4 }, { -18828, 10, -4 }, { 288, 10, -4 }, { -16269, 10, -4 }, { -6307, 10, -4 }, { 8073, 10, -4 }, { 9349, 10, -4 }, { 4921, 10, -4 }, { 1363, 10, -4 }, { -11803, 10, -4 }, { 6329, 10, -4 }, { 2586, 10, -4 }, { -5134, 10, -4 }, { -4436, 10, -4 }, { 9, 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 "0016404000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 595849, 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 { 40684, 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 { "10670039 82 16805315575011721925", "11315181 36 18342460326569784105", "11524674 6 17060338543994722407", "12166972 35 18187368740037091796", "12516196 113 18272649039630814056", "12760667 363 18341896312002251211", "13288520 33 18410292506481406797", "13402501 40 18411419501362394726", "13533116 47 18129943506591580737", "13668630 136 18343023268391998894", "13673619 4 18335140907971101829", "13685833 64 18342176674239365344", "13690498 29 18260543424993076917", "13885169 127 18412826855150900153", "14123256 34 18342742914164284510", "14178184 131 18059291084351754719", "14790565 3 17043454137910937552", "14931854 50 17967810522560621394", "15183329 4 18040431066498690384", "15419008 91 18265592382399263372", "15927050 60 17697029607344560972", "17492 89 18122905588892256879", "18006028 8 18131066009479959096", "18681886 176 18335978740284436832", "19784866 240 18413394236856456361", "2026 5 18343582928227249479", "20281389 69 9367338237490764822", "20554085 129 12685091549270508268", "21033650 10 16950556645931128133", "21049683 271 18411984702433223152", "21130935 74 18201157745066780731", "21150785 3 14851605496972991811", "21267235 1 18335703866899072929", "21623969 137 17917996057737935334", "21682296 61 18413110584964075891", "22224240 67 16272198679514296686", "23198884 109 16298389037006565788", "23522609 53 18123504706206946705", "23559900 14 18411130372448300057", "249999 5 18057878246744405112", "3004659 81 18186800279772348696", "335352 9 18409443662478489389", "3383291 50 18410009965910371259", "4046055 25 18041562421658090948", "437815 12 18412544309994122785", "439807 62 18335143115457515951", "465052 167 18202566185592794780", "5104073 3 18060423534141187409", "559249 180 18411417293928214855", "5718773 13 18341610477549767887", "59682541 35 18130213923082090994", "6138700 20 18409449163498047987", "636775 8 18335994133189217414", "8863177 126 18340205314157328683", "999808 66 18334021609650558995" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48579, 10, -2 }, { 2111, 10, -2 }, { 268, 10, -2 }, { 74, 10, -2 }, { 1453, 10, -2 }, { 47, 10, -2 }, { -1, 10, -2 }, { -1473, 10, -2 }, { -3, 10, 0 }, { -1, 10, 0 }, { 26, 10, -2 }, { -31, 10, -2 }, { 8, 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 { 1063857, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2669, 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 "2012.02.08" }, value ivec { 1, 23, 9, 12, 8, 5, 18, 24, 13, 17, 14, 21, 15, 11, 10, 20, 22, 7, 19, 16, 6, 25, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 -0.14", "11 0.12", "12 -0.15", "13 -0.15", "14 0.05", "15 0.57", "16 -0.15", "17 0.17", "18 0.06", "19 -0.11", "2 -0.57", "20 0.44", "21 0.71", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.01", "3 -0.28", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.48", "6 -0.57", "7 -0.49", "8 0.14", "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 { 56, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 6 17 19 20 rings", "5 3 22 23 24 25 rings", "5 5 8 9 10 11 rings", "6 10 11 12 13 14 16 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 3 } } }