PC-Compounds ::= { { id { id cid 16746145 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { f, f, f, f, f, f, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37, 38, 40, 40, 42, 43, 43, 44, 44, 45, 46, 46, 46 }, aid2 { 28, 28, 28, 47, 47, 47, 29, 39, 41, 15, 16, 19, 17, 18, 20, 27, 29, 66, 31, 41, 70, 36, 42, 72, 17, 48, 49, 18, 50, 51, 52, 53, 54, 55, 21, 56, 57, 22, 58, 59, 23, 24, 60, 61, 62, 25, 28, 26, 63, 27, 64, 27, 65, 30, 32, 35, 32, 34, 67, 36, 39, 44, 38, 46, 38, 68, 40, 39, 41, 42, 69, 43, 71, 73, 45, 47, 45, 74, 75, 76, 77, 78 }, order { single, single, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -44809, 10, -4 }, { -64215, 10, -4 }, { -62462, 10, -4 }, { 125052, 10, -4 }, { 118291, 10, -4 }, { 117215, 10, -4 }, { -1291, 10, -3 }, { 60026, 10, -4 }, { 28372, 10, -4 }, { -86785, 10, -4 }, { -105494, 10, -4 }, { -26107, 10, -4 }, { 34118, 10, -4 }, { 66238, 10, -4 }, { -101217, 10, -4 }, { -83068, 10, -4 }, { -109203, 10, -4 }, { -91064, 10, -4 }, { -79179, 10, -4 }, { -113107, 10, -4 }, { -65072, 10, -4 }, { -12804, 10, -3 }, { -54276, 10, -4 }, { -62879, 10, -4 }, { -41288, 10, -4 }, { -49892, 10, -4 }, { -39096, 10, -4 }, { -56387, 10, -4 }, { -14144, 10, -4 }, { -1821, 10, -4 }, { 21966, 10, -4 }, { 10404, 10, -4 }, { 7576, 10, -3 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}, value sval "00FF86A100000006" }, { 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 { 132769, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 71074, 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 { "11478447 62 18272362079849095703", "11672396 167 18413669132850403733", "11828042 206 16443068335399810900", "11966995 16 17240475906365482864", "12013929 94 18131350808265029990", "12202916 173 18334584516744205634", "12498461 61 17561359596129746639", "13008946 335 12031786967950916940", "13383668 1 18188205400463093098", "13811026 1 18335145280558733912", "14918687 75 17846494842279417686", "15247644 1 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value fval { 122, 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 { "14", "1 10 cation", "1 11 cation", "1 12 donor", "1 13 donor", "1 14 cation", "1 14 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 10 11 15 16 17 18 rings", "6 14 33 36 37 39 42 rings", "6 21 23 24 25 26 27 rings", "6 30 31 32 34 35 38 rings", "6 33 36 40 43 44 45 rings" } } }, count { heavy-atom 47, 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 14 } } }