PC-Compounds ::= { { id { id cid 2288338 }, 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 }, element { cl, cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 11, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 15, 19, 9, 12, 13, 9, 13, 14, 12, 13, 21, 9, 10, 12, 11, 20, 15, 16, 22, 23, 24, 17, 18, 25, 19, 26, 19, 27 }, order { single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 12, right 10, rtop 20, rbottom 11, parity opposite, 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 }, conformers { { x { { -14798, 10, -4 }, { -56952, 10, -4 }, { 24168, 10, -4 }, { -276, 10, -3 }, { 42912, 10, -4 }, { 33979, 10, -4 }, { 20202, 10, -4 }, { 9796, 10, -4 }, { 23102, 10, -4 }, { -1231, 10, -4 }, { -14597, 10, -4 }, { 8171, 10, -4 }, { 33152, 10, -4 }, { 47261, 10, -4 }, { -21825, 10, -4 }, { -20908, 10, -4 }, { -34845, 10, -4 }, { -33929, 10, -4 }, { -40898, 10, -4 }, { -54, 10, -3 }, { 19525, 10, -4 }, { 55223, 10, -4 }, { 47957, 10, -4 }, { 48552, 10, -4 }, { -15672, 10, -4 }, { -40299, 10, -4 }, { -38517, 10, -4 } }, y { { -10456, 10, -4 }, { 9396, 10, -4 }, { -23167, 10, -4 }, { 15599, 10, -4 }, { 19031, 10, -4 }, { -2246, 10, -4 }, { 16791, 10, -4 }, { -4461, 10, -4 }, { -11043, 10, -4 }, { -11969, 10, -4 }, { -6909, 10, -4 }, { 10067, 10, -4 }, { 11634, 10, -4 }, { -8235, 10, -4 }, { -5736, 10, -4 }, { -2882, 10, -4 }, { -73, 10, -3 }, { 212, 10, -3 }, { 3196, 10, -4 }, { -22677, 10, -4 }, { 26794, 10, -4 }, { -756, 10, -4 }, { -14076, 10, -4 }, { -15041, 10, -4 }, { -3628, 10, -4 }, { 125, 10, -4 }, { 5147, 10, -4 } }, z { { 24614, 10, -4 }, { -2178, 10, -4 }, { -4453, 10, -4 }, { 1261, 10, -4 }, { 2652, 10, -4 }, { -1243, 10, -4 }, { 1831, 10, -4 }, { -1796, 10, -4 }, { -2671, 10, -4 }, { -3156, 10, -4 }, { -2512, 10, -4 }, { 534, 10, -4 }, { 1155, 10, -4 }, { -2119, 10, -4 }, { 9535, 10, -4 }, { -14437, 10, -4 }, { 9632, 10, -4 }, { -14341, 10, -4 }, { -2306, 10, -4 }, { -4901, 10, -4 }, { 3508, 10, -4 }, { -1986, 10, -4 }, { -11352, 10, -4 }, { 6357, 10, -4 }, { -23952, 10, -4 }, { 19007, 10, -4 }, { -23719, 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 "0022EAD200000001" }, { 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 { 524773, 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 { 30447, 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 { "11471102 20 18413106169400040100", "11640471 11 17059236768502098899", "12236239 1 17418092105305827695", "12633257 1 17095517456647155845", "13140716 1 18340762767127747562", "13581323 91 15430032171286497587", "15196674 1 18341328980570134814", "15219456 202 18260550051663312579", "15375358 24 18260829323437812656", "15653759 3 17531247291799839971", "16752209 62 15769780117877088483", "16945 1 18413673508915643342", "1813 80 17557722265362297862", "18186145 218 17895188874941531231", "19049666 15 17896035455792427339", "192875 21 17489871535375425936", "19862831 5 17060339647315409263", "200 152 17917989464493299198", "20279233 1 18186524306052612771", "20645476 183 17489298729152483983", "20645477 70 18413671301318368654", "21267235 1 18271814488302968502", "23175994 123 18261401009301999117", "23402539 116 14261349116398901545", "23402655 69 18131067138824041669", "23493267 7 17530682104527160224", "23557571 272 17458637721492370543", "23559900 14 17603592889629518330", "25 1 18410005559125329047", "2838139 119 18198336265925457645", "296302 2 18410013268586324492", "335352 9 18413388722714365742", "4072396 5 18338784651272624794", "474 4 18270679886855726536", "5104073 3 18411695529977534026", "602551 16 16588312738448220107", "77492 1 17418376882959550967", "8272917 22 18272654497922434839", "9981440 41 16980652731176777504" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36718, 10, -2 }, { 946, 10, -2 }, { 169, 10, -2 }, { 133, 10, -2 }, { 132, 10, -2 }, { 1, 10, -1 }, { -47, 10, -2 }, { 257, 10, -2 }, { 73, 10, -2 }, { -145, 10, -2 }, { -24, 10, -2 }, { 113, 10, -2 }, { -48, 10, -2 }, { 108, 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 { 775942, 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 { 2066, 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, 2 } } } } }, 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 { "24", "1 -0.18", "10 -0.18", "11 0.03", "12 0.62", "13 0.69", "14 0.3", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.18", "20 0.15", "21 0.37", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.57", "5 -0.57", "6 -0.42", "7 -0.49", "8 0.03", "9 0.62" } }, { 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 { 14, 10, -1 } }, { 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 11 15 16 17 18 19 rings", "6 6 7 8 9 12 13 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }