PC-Compounds ::= { { id { id cid 7187 }, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 2, 17, 18, 17, 18, 7, 9, 17, 8, 10, 18, 11, 19, 12, 20, 13, 21, 14, 22, 15, 23, 16, 24, 15, 25, 16, 26, 27, 28 }, order { single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, 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 }, conformers { { x { { 686, 10, -3 }, { -6672, 10, -4 }, { 12223, 10, -4 }, { -12038, 10, -4 }, { 29426, 10, -4 }, { -29235, 10, -4 }, { 39055, 10, -4 }, { -39149, 10, -4 }, { 32457, 10, -4 }, { -32552, 10, -4 }, { 52286, 10, -4 }, { -52379, 10, -4 }, { 45689, 10, -4 }, { -45782, 10, -4 }, { 55603, 10, -4 }, { -55695, 10, -4 }, { 15345, 10, -4 }, { -15441, 10, -4 }, { 36591, 10, -4 }, { -36732, 10, -4 }, { 24958, 10, -4 }, { -25067, 10, -4 }, { 60006, 10, -4 }, { -60099, 10, -4 }, { 48281, 10, -4 }, { -48373, 10, -4 }, { 65907, 10, -4 }, { -65997, 10, -4 } }, y { { 2752, 10, -4 }, { -2683, 10, -4 }, { -19676, 10, -4 }, { 19745, 10, -4 }, { -3175, 10, -4 }, { 324, 10, -3 }, { -10947, 10, -4 }, { 1091, 10, -3 }, { 8822, 10, -4 }, { -885, 10, -3 }, { -6532, 10, -4 }, { 6491, 10, -4 }, { 13237, 10, -4 }, { -13269, 10, -4 }, { 556, 10, -3 }, { -5598, 10, -4 }, { -787, 10, -3 }, { 7843, 10, -4 }, { -20362, 10, -4 }, { 2034, 10, -3 }, { 1492, 10, -3 }, { -1498, 10, -3 }, { -12506, 10, -4 }, { 1246, 10, -3 }, { 22637, 10, -4 }, { -22668, 10, -4 }, { 8995, 10, -4 }, { -9036, 10, -4 } }, z { { -1, 10, -3 }, { -8, 10, -4 }, { 65, 10, -4 }, { 63, 10, -4 }, { -7, 10, -4 }, { -11, 10, -4 }, { 6103, 10, -4 }, { 6107, 10, -4 }, { -6117, 10, -4 }, { -6126, 10, -4 }, { 6103, 10, -4 }, { 6111, 10, -4 }, { -6118, 10, -4 }, { -6123, 10, -4 }, { -7, 10, -4 }, { -4, 10, -4 }, { -6, 10, -4 }, { -13, 10, -4 }, { 10922, 10, -4 }, { 10942, 10, -4 }, { -11067, 10, -4 }, { -11078, 10, -4 }, { 10866, 10, -4 }, { 1088, 10, -3 }, { -10903, 10, -4 }, { -10909, 10, -4 }, { -13, 10, -4 }, { -7, 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 "00001C1300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 507664, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20298, 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 { "10090160 65 18113898264603383938", "10595046 47 18410574006631575384", "10912923 1 18410856555344822601", "10968037 39 18412825807252408263", "12107183 9 17618222806179250937", "12166972 35 18040437694293163556", "12236239 1 18410856559639789607", "12616971 3 18334294270757837399", "128620 24 18411700975995817934", "12916748 109 16200154287599148994", "13167823 11 18408882910582881314", "13533116 47 17313659361539614346", "1420 363 17530970180636567755", "14341114 328 18413109454701861863", "14528608 73 18411984701757204092", "14848160 23 16298105388781509489", "15196674 1 18410575063188242476", "15788980 27 17313101947313558335", "17834072 33 18411418431556432577", "19050596 39 18411136917925022778", "200 152 18333446538950891613", "20645477 70 18041276578683678986", "21033648 29 16371273523897109596", "21267235 1 18410018727516319894", "2297311 6 17060629905848614305", "23402539 116 18187079538128995381", "23557571 272 17703522003587611356", "23559900 14 17458350770912295080", "26918003 58 17676211273072495657", "300161 21 18412258424481241749", "34797466 226 16773523268771211828", "351380 180 18259703398072461024", "3545911 37 18187086165743496462", "4214541 1 18412544280382928401", "42788 4 18410575084668353680", "4325135 7 18410855464428404143", "474229 33 18409448102498843930", "5104073 3 18410855455833195410", "5283173 99 17604978244273846053", "542803 24 18409449184761530571", "5486654 2 18412829109280607031", "67856867 119 18337391663770370980", "7495541 125 18131346444947665672" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34695, 10, -2 }, { 1453, 10, -2 }, { 155, 10, -2 }, { 77, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -2 }, { -79, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -121, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 746435, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1905, 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, 38, 13, 67, 26, 31, 7, 45, 25, 64, 6, 51, 21, 36, 37, 76, 27, 5, 74, 62, 16, 11, 28, 44, 82, 15, 68, 2, 63, 29, 8, 80, 78, 3, 57, 69, 4, 83, 41, 35, 39, 55, 14, 33, 19, 40, 10, 24, 17, 23, 42, 9, 70, 60, 12, 53, 48, 43, 18, 32, 61, 50, 73, 46, 49, 20, 22, 58, 30, 71, 34, 54, 65, 77, 66, 59, 81, 47, 52, 75, 79, 56, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "28", "1 -0.15", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.63", "18 0.63", "19 0.15", "2 -0.15", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.57", "5 0.09", "6 0.09", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "1 3 acceptor", "1 4 acceptor", "6 5 7 9 11 13 15 rings", "6 6 8 10 12 14 16 rings" } } }, count { heavy-atom 18, 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 } } }