PC-Compounds ::= { { id { id cid 21633887 }, 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 }, element { 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 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 14, 14, 15, 15, 17, 18, 18, 19 }, aid2 { 12, 13, 16, 8, 8, 12, 16, 25, 13, 16, 26, 17, 10, 12, 13, 20, 11, 21, 22, 14, 15, 17, 23, 18, 24, 19, 19, 27, 28 }, order { double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 13322, 10, -4 }, { 33586, 10, -4 }, { 12787, 10, -4 }, { -43552, 10, -4 }, { -33342, 10, -4 }, { 12723, 10, -4 }, { 22752, 10, -4 }, { -33806, 10, -4 }, { 21194, 10, -4 }, { 10397, 10, -4 }, { -1395, 10, -4 }, { 15571, 10, -4 }, { 26585, 10, -4 }, { -12032, 10, -4 }, { -1698, 10, -4 }, { 15795, 10, -4 }, { -22974, 10, -4 }, { -12638, 10, -4 }, { -23277, 10, -4 }, { 29628, 10, -4 }, { 7014, 10, -4 }, { 14481, 10, -4 }, { -1167, 10, -3 }, { 6452, 10, -4 }, { 8226, 10, -4 }, { 25673, 10, -4 }, { -1288, 10, -3 }, { -31634, 10, -4 } }, y { { 24835, 10, -4 }, { -16578, 10, -4 }, { 8871, 10, -4 }, { 3262, 10, -4 }, { 17264, 10, -4 }, { 16512, 10, -4 }, { -3977, 10, -4 }, { 6369, 10, -4 }, { 2416, 10, -4 }, { -4961, 10, -4 }, { -8435, 10, -4 }, { 15642, 10, -4 }, { -6861, 10, -4 }, { 507, 10, -4 }, { -20607, 10, -4 }, { 7205, 10, -4 }, { -2726, 10, -4 }, { -23838, 10, -4 }, { -14899, 10, -4 }, { 4788, 10, -4 }, { 1124, 10, -4 }, { -14142, 10, -4 }, { 9894, 10, -4 }, { -27733, 10, -4 }, { 25069, 10, -4 }, { -10574, 10, -4 }, { -33327, 10, -4 }, { -17756, 10, -4 } }, z { { 14221, 10, -4 }, { 3234, 10, -4 }, { -2883, 10, -3 }, { -7515, 10, -4 }, { 5962, 10, -4 }, { -7163, 10, -4 }, { -126, 10, -2 }, { -246, 10, -4 }, { 1101, 10, -3 }, { 18904, 10, -4 }, { 10243, 10, -4 }, { 6341, 10, -4 }, { 37, 10, -3 }, { 9023, 10, -4 }, { 3437, 10, -4 }, { -16997, 10, -4 }, { 998, 10, -4 }, { -4587, 10, -4 }, { -5807, 10, -4 }, { 17626, 10, -4 }, { 27397, 10, -4 }, { 23334, 10, -4 }, { 14499, 10, -4 }, { 436, 10, -3 }, { -10299, 10, -4 }, { -19757, 10, -4 }, { -9867, 10, -4 }, { -12144, 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 "014A1B5F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 540211, 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 { 55945, 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 { "104564 63 17534610517628436092", "10863032 1 18200869681889676106", "11086676 242 17750497504175940152", "11640471 11 17389091545224821541", "12654903 92 18410857650598477510", "12808571 1 17386019393809575979", "128993 33 16951420977527540733", "13464514 151 18339370780853708920", "13693222 7 17968934339544884151", "14713325 29 15725908732240330508", "15207287 21 16415471636602617174", "15238133 3 15142062293544113877", "15775835 57 18261109707529837641", "15852999 172 15913321399131996830", "16945 1 18191561117295652155", "17357990 137 17749104538601800434", "17980427 23 17483635191343333480", "18186145 218 17988933279518070163", "18981168 100 17096658796918872577", "20233049 118 18264484001241164200", "21069387 34 16558758870921541254", "21947302 44 17917147311754146545", "22094290 62 18186523189450676131", "22802520 49 18129952307095374083", "23419403 2 16321384373561019795", "23557571 272 17759796340110739979", "23559900 14 18131350787840350106", "3060560 45 18269540672787532663", "430814 3 16444774841137261948", "5262128 65 17489040339198006681", "549884 4 18260554445420267568", "74978 22 18342455980104779779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34672, 10, -2 }, { 516, 10, -2 }, { 224, 10, -2 }, { 178, 10, -2 }, { 414, 10, -2 }, { 7, 10, -2 }, { -85, 10, -2 }, { -77, 10, -2 }, { -63, 10, -2 }, { 3, 10, -2 }, { 21, 10, -2 }, { -116, 10, -2 }, { -56, 10, -2 }, { -35, 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 { 748553, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1868, 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 "2012.02.08" }, value ivec { 1, 18, 3, 19, 8, 14, 6, 15, 2, 5, 7, 11, 20, 13, 17, 4, 10, 16, 12, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.57", "10 0.14", "11 -0.14", "12 0.57", "13 0.57", "14 -0.15", "15 -0.15", "16 0.69", "17 0.13", "18 -0.15", "19 -0.15", "2 -0.57", "23 0.15", "24 0.15", "25 0.37", "26 0.37", "27 0.15", "28 0.15", "3 -0.57", "4 -0.52", "5 -0.52", "6 -0.49", "7 -0.49", "8 0.91", "9 0.12" } }, { 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 { 36, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 9 anion", "6 11 14 15 17 18 19 rings", "6 6 7 9 12 13 16 rings" } } }, count { heavy-atom 19, 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 5 } } }