PC-Compounds ::= { { id { id cid 66025960 }, 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 { o, o, 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, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 8, 27, 8, 4, 5, 6, 8, 5, 12, 13, 14, 15, 7, 16, 17, 9, 10, 18, 11, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 9, bottom 10, below 18, parity any, type tetrahedral } }, 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 { { -25502, 10, -4 }, { -10355, 10, -4 }, { -10176, 10, -4 }, { -2025, 10, -3 }, { -10728, 10, -4 }, { 1575, 10, -4 }, { 14258, 10, -4 }, { -15175, 10, -4 }, { 19544, 10, -4 }, { 25123, 10, -4 }, { 31684, 10, -4 }, { -30681, 10, -4 }, { -18781, 10, -4 }, { -3049, 10, -4 }, { -14796, 10, -4 }, { -1561, 10, -4 }, { 4009, 10, -4 }, { 11734, 10, -4 }, { 11734, 10, -4 }, { 21699, 10, -4 }, { 28986, 10, -4 }, { 33511, 10, -4 }, { 21158, 10, -4 }, { 3012, 10, -3 }, { 33989, 10, -4 }, { 40519, 10, -4 }, { -28769, 10, -4 } }, y { { -9697, 10, -4 }, { -18618, 10, -4 }, { 4749, 10, -4 }, { 15378, 10, -4 }, { 10555, 10, -4 }, { 8982, 10, -4 }, { 514, 10, -4 }, { -905, 10, -3 }, { 453, 10, -4 }, { 4773, 10, -4 }, { -8038, 10, -4 }, { 12653, 10, -4 }, { 25377, 10, -4 }, { 17493, 10, -4 }, { 4533, 10, -4 }, { 8248, 10, -4 }, { 19549, 10, -4 }, { -9874, 10, -4 }, { -3308, 10, -4 }, { 10736, 10, -4 }, { 14731, 10, -4 }, { -2254, 10, -4 }, { 5082, 10, -4 }, { -18273, 10, -4 }, { -8538, 10, -4 }, { -396, 10, -3 }, { -18876, 10, -4 } }, z { { -10124, 10, -4 }, { 4496, 10, -4 }, { 418, 10, -4 }, { 3696, 10, -4 }, { 14243, 10, -4 }, { -8277, 10, -4 }, { -6099, 10, -4 }, { -1378, 10, -4 }, { 8377, 10, -4 }, { -16036, 10, -4 }, { 10684, 10, -4 }, { 4817, 10, -4 }, { -219, 10, -4 }, { 17455, 10, -4 }, { 22285, 10, -4 }, { -18771, 10, -4 }, { -6537, 10, -4 }, { -8624, 10, -4 }, { 15063, 10, -4 }, { 11524, 10, -4 }, { -13614, 10, -4 }, { -16094, 10, -4 }, { -26244, 10, -4 }, { 7129, 10, -4 }, { 21379, 10, -4 }, { 5682, 10, -4 }, { -11264, 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 "03EF79E800000001" }, { 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 { 182243, 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 { 25427, 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 { "10857977 72 17346595326205810924", "12423570 1 7884172243106905125", "12716758 59 17774449252305725649", "12932741 1 16845017822872207156", "12932764 1 18187940468803413180", "13024252 1 14201679697958517265", "137420 1 9938701889915834625", "15310529 11 16733269057319786471", "16945 1 17988365875509632245", "20645464 45 17489023756323605760", "20653085 51 16443331066753866047", "20711978 78 16588606226659531768", "20711985 344 18200328687640474637", "21040471 1 18127425444517123061", "21922407 69 18114473360877227608", "21930827 45 17702403778660381849", "23419403 2 17409877735455234861", "23552423 10 17827087504013027325", "369184 2 18130495362454188848", "5084963 1 18260536801884441754", "54338 74 18410853287075494909", "81228 2 18060427923560326865" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 21464, 10, -2 }, { 407, 10, -2 }, { 149, 10, -2 }, { 142, 10, -2 }, { 215, 10, -2 }, { 37, 10, -2 }, { -1, 10, -2 }, { 46, 10, -2 }, { -11, 10, -2 }, { -72, 10, -2 }, { -4, 10, -2 }, { 46, 10, -2 }, { -2, 10, -1 }, { -103, 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 { 41698, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1317, 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, 23, 49, 32, 31, 45, 35, 19, 37, 13, 44, 27, 47, 38, 20, 42, 28, 10, 25, 39, 40, 46, 48, 34, 36, 21, 18, 29, 41, 50, 43, 12, 22, 7, 16, 5, 24, 33, 26, 17, 14, 15, 6, 9, 4, 30, 2, 11, 8, 3 } } } } }, 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 { "12", "1 -0.65", "12 0.1", "13 0.1", "14 0.1", "15 0.1", "2 -0.57", "27 0.5", "3 -0.09", "4 -0.2", "5 -0.2", "6 0.09", "8 0.72" } }, { 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 { 46, 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 { "5", "1 1 acceptor", "1 10 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "3 1 2 8 anion" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }