PC-Compounds ::= { { id { id cid 76420216 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 10, 13, 4, 13, 39, 16, 6, 8, 14, 15, 13, 16, 25, 9, 11, 17, 18, 10, 12, 10, 26, 27, 12, 28, 29, 19, 20, 30, 31, 32, 21, 33, 34, 35, 36, 37, 38, 22, 40, 23, 41, 42, 43, 44, 24, 45, 24, 46, 47 }, order { double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 14, below 15, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 13, bottom 16, below 25, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 9272, 10, -4 }, { 11526, 10, -4 }, { -9282, 10, -4 }, { -22703, 10, -4 }, { -6672, 10, -4 }, { -10567, 10, -4 }, { 3645, 10, -3 }, { 8744, 10, -4 }, { 31389, 10, -4 }, { 16422, 10, -4 }, { 30585, 10, -4 }, { 15571, 10, -4 }, { -1242, 10, -4 }, { -13951, 10, -4 }, { -9811, 10, -4 }, { -23866, 10, -4 }, { 51813, 10, -4 }, { 32527, 10, -4 }, { -12205, 10, -4 }, { -22266, 10, -4 }, { -37034, 10, -4 }, { -18775, 10, -4 }, { -28836, 10, -4 }, { -27091, 10, -4 }, { -967, 10, -3 }, { 3452, 10, -3 }, { 36065, 10, -4 }, { 34995, 10, -4 }, { 32843, 10, -4 }, { -4615, 10, -4 }, { -6616, 10, -4 }, { -20491, 10, -4 }, { 5576, 10, -3 }, { 55213, 10, -4 }, { 56332, 10, -4 }, { 36327, 10, -4 }, { 3672, 10, -3 }, { 21688, 10, -4 }, { -583, 10, -3 }, { -5612, 10, -4 }, { -23958, 10, -4 }, { -37396, 10, -4 }, { -45141, 10, -4 }, { -38432, 10, -4 }, { -17372, 10, -4 }, { -35308, 10, -4 }, { -32195, 10, -4 } }, y { { 21251, 10, -4 }, { -24045, 10, -4 }, { -36272, 10, -4 }, { -33759, 10, -4 }, { -1991, 10, -4 }, { -13423, 10, -4 }, { 3972, 10, -4 }, { -715, 10, -4 }, { -10293, 10, -4 }, { -11218, 10, -4 }, { 13354, 10, -4 }, { 12067, 10, -4 }, { -25162, 10, -4 }, { 10791, 10, -4 }, { -587, 10, -3 }, { -208, 10, -2 }, { 4167, 10, -4 }, { 8632, 10, -4 }, { 15359, 10, -4 }, { 17755, 10, -4 }, { -13831, 10, -4 }, { 26891, 10, -4 }, { 29286, 10, -4 }, { 33853, 10, -4 }, { -10555, 10, -4 }, { -16831, 10, -4 }, { -14319, 10, -4 }, { 11307, 10, -4 }, { 23778, 10, -4 }, { -15058, 10, -4 }, { 1902, 10, -4 }, { -7667, 10, -4 }, { 14239, 10, -4 }, { 956, 10, -4 }, { -2541, 10, -4 }, { 18717, 10, -4 }, { 1956, 10, -4 }, { 8887, 10, -4 }, { -45731, 10, -4 }, { 10298, 10, -4 }, { 14652, 10, -4 }, { -7181, 10, -4 }, { -21126, 10, -4 }, { -8001, 10, -4 }, { 30481, 10, -4 }, { 34717, 10, -4 }, { 4284, 10, -3 } }, z { { -13961, 10, -4 }, { 734, 10, -4 }, { 2093, 10, -4 }, { 1899, 10, -4 }, { -5686, 10, -4 }, { 3988, 10, -4 }, { 3513, 10, -4 }, { -4723, 10, -4 }, { 777, 10, -4 }, { -921, 10, -4 }, { -7081, 10, -4 }, { -8702, 10, -4 }, { 2165, 10, -4 }, { -923, 10, -4 }, { -2035, 10, -3 }, { 2715, 10, -4 }, { 253, 10, -3 }, { 17686, 10, -4 }, { 1214, 10, -3 }, { -9693, 10, -4 }, { 3101, 10, -4 }, { 16434, 10, -4 }, { -54, 10, -2 }, { 7664, 10, -4 }, { 14549, 10, -4 }, { 9032, 10, -4 }, { -8312, 10, -4 }, { -16919, 10, -4 }, { -4521, 10, -4 }, { -23332, 10, -4 }, { -274, 10, -2 }, { -21973, 10, -4 }, { 4284, 10, -4 }, { -7381, 10, -4 }, { 9924, 10, -4 }, { 19683, 10, -4 }, { 25301, 10, -4 }, { 19167, 10, -4 }, { 941, 10, -4 }, { 19131, 10, -4 }, { -19941, 10, -4 }, { 11765, 10, -4 }, { 3884, 10, -4 }, { -602, 10, -3 }, { 26588, 10, -4 }, { -12225, 10, -4 }, { 11002, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "048E147800000001" }, { 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 { 83843, 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 { 45799, 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 { "10064457 181 18196665007644011632", "10165383 225 17904225640830395884", "10863032 1 18268426837063827952", "10948715 1 18126561223950712245", "10967382 1 17471574330597213551", "1100329 8 18266185122318676497", "11370993 70 18265891359076918385", "11640471 11 17413582844658925177", "11646440 116 18268719475483967907", "12390115 104 18341063938718878500", "12422481 6 18045813150943533393", "12553582 1 18049450536528009767", "12788726 201 18193854835984923348", "12954195 1 18123218881155476140", "13027679 85 17977948209110968519", "13132413 78 17834131010229557327", "13140716 1 18048323528503956066", "13149001 5 17552674385439709311", "13965767 371 17972591083549648448", "14081887 123 18341321305616668354", "14142880 1 18334564733612591388", "14178342 30 18335412466110607418", "14223421 5 18341053016347766070", "14787075 74 18201142275154009245", "14955137 171 17183667653156386066", "15131766 46 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"81228 2 18265914590554821075", "84936 182 17767394686949900648", "9981440 41 17557385965127384570" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4731, 10, -1 }, { 633, 10, -2 }, { 414, 10, -2 }, { 135, 10, -2 }, { 603, 10, -2 }, { 147, 10, -2 }, { 7, 10, -2 }, { -258, 10, -2 }, { -117, 10, -2 }, { -431, 10, -2 }, { -75, 10, -2 }, { -1, 10, -1 }, { -72, 10, -2 }, { -15, 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 { 1040752, 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 { 254, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 6, 7, 4, 5, 8, 3, 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 { "26", "1 -0.57", "10 0.03", "11 0.06", "12 0.49", "13 0.44", "14 -0.14", "16 0.33", "19 -0.15", "2 -0.62", "20 -0.15", "21 0.06", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.41", "39 0.4", "4 -0.49", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.28", "6 0.12", "8 -0.12", "9 0.14" } }, { 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 { 2, 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 { "9", "1 1 acceptor", "1 3 donor", "1 4 acceptor", "3 2 3 13 cation", "3 7 17 18 hydrophobe", "5 3 4 6 13 16 rings", "6 14 19 20 22 23 24 rings", "6 2 5 6 8 10 13 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 34 } } }