PC-Compounds ::= { { id { id cid 68482612 }, 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 }, element { f, n, n, n, n, n, n, 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, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 23, 11, 37, 38, 5, 17, 19, 15, 18, 39, 16, 16, 40, 41, 17, 20, 9, 10, 14, 27, 12, 28, 29, 13, 30, 31, 12, 13, 32, 33, 34, 35, 36, 15, 16, 17, 21, 22, 20, 42, 43, 23, 44, 24, 45, 25, 25, 46, 26, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -35576, 10, -4 }, { 37391, 10, -4 }, { 3408, 10, -4 }, { -2733, 10, -4 }, { 15591, 10, -4 }, { 34458, 10, -4 }, { -14811, 10, -4 }, { 24484, 10, -4 }, { 27942, 10, -4 }, { 17453, 10, -4 }, { 29086, 10, -4 }, { 36191, 10, -4 }, { 25698, 10, -4 }, { 16024, 10, -4 }, { 3722, 10, -4 }, { 21946, 10, -4 }, { -296, 10, -3 }, { -14999, 10, -4 }, { -4955, 10, -4 }, { -16099, 10, -4 }, { -19278, 10, -4 }, { -22988, 10, -4 }, { -31547, 10, -4 }, { -35256, 10, -4 }, { -39536, 10, -4 }, { -52656, 10, -4 }, { 34064, 10, -4 }, { 19074, 10, -4 }, { 33634, 10, -4 }, { 157, 10, -2 }, { 7712, 10, -4 }, { 19758, 10, -4 }, { 38014, 10, -4 }, { 46017, 10, -4 }, { 34912, 10, -4 }, { 20086, 10, -4 }, { 32326, 10, -4 }, { 39226, 10, -4 }, { 141, 10, -4 }, { 40473, 10, -4 }, { 38253, 10, -4 }, { -2302, 10, -4 }, { -24974, 10, -4 }, { -13231, 10, -4 }, { -1978, 10, -3 }, { -41375, 10, -4 }, { -59673, 10, -4 }, { -51393, 10, -4 }, { -57145, 10, -4 } }, y { { -10857, 10, -4 }, { -44118, 10, -4 }, { 33058, 10, -4 }, { -1121, 10, -4 }, { 3335, 10, -3 }, { 21639, 10, -4 }, { 25608, 10, -4 }, { -3232, 10, -4 }, { -8655, 10, -4 }, { -13909, 10, -4 }, { -32141, 10, -4 }, { -21499, 10, -4 }, { -26759, 10, -4 }, { 9087, 10, -4 }, { 961, 10, -3 }, { 21873, 10, -4 }, { 22207, 10, -4 }, { -667, 10, -3 }, { 43831, 10, -4 }, { 38988, 10, -4 }, { -6007, 10, -4 }, { -12876, 10, -4 }, { -11549, 10, -4 }, { -18415, 10, -4 }, { -17754, 10, -4 }, { -23692, 10, -4 }, { -1554, 10, -4 }, { -10935, 10, -4 }, { -114, 10, -3 }, { -10117, 10, -4 }, { -16702, 10, -4 }, { -34971, 10, -4 }, { -253, 10, -2 }, { -19186, 10, -4 }, { -24754, 10, -4 }, { -34266, 10, -4 }, { -51303, 10, -4 }, { -47966, 10, -4 }, { -3107, 10, -4 }, { 13584, 10, -4 }, { 30239, 10, -4 }, { 53671, 10, -4 }, { 44448, 10, -4 }, { -13, 10, -2 }, { -13456, 10, -4 }, { -23207, 10, -4 }, { -15789, 10, -4 }, { -30566, 10, -4 }, { -29382, 10, -4 } }, z { { -23177, 10, -4 }, { 1387, 10, -4 }, { -913, 10, -4 }, { 10169, 10, -4 }, { -6686, 10, -4 }, { -12716, 10, -4 }, { 9404, 10, -4 }, { -2037, 10, -4 }, { 11894, 10, -4 }, { -1051, 10, -3 }, { 2597, 10, -4 }, { 11039, 10, -4 }, { -11343, 10, -4 }, { -1056, 10, -4 }, { 4572, 10, -4 }, { -6906, 10, -4 }, { 4674, 10, -4 }, { 6503, 10, -4 }, { 41, 10, -3 }, { 6793, 10, -4 }, { -6756, 10, -4 }, { 16109, 10, -4 }, { -10413, 10, -4 }, { 12453, 10, -4 }, { -807, 10, -4 }, { -4683, 10, -4 }, { -6907, 10, -4 }, { 17852, 10, -4 }, { 17513, 10, -4 }, { -20657, 10, -4 }, { -6462, 10, -4 }, { 764, 10, -3 }, { 21167, 10, -4 }, { 6717, 10, -4 }, { -16973, 10, -4 }, { -17045, 10, -4 }, { -3771, 10, -4 }, { 10644, 10, -4 }, { 19703, 10, -4 }, { -1364, 10, -3 }, { -16556, 10, -4 }, { -3199, 10, -4 }, { 9635, 10, -4 }, { -14463, 10, -4 }, { 26479, 10, -4 }, { 2005, 10, -3 }, { -7542, 10, -4 }, { -13113, 10, -4 }, { 3528, 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 "0414F63400000001" }, { 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 { 745042, 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 { 55962, 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 { "1100329 8 18264769849011975521", "11578080 2 17560787814985158321", "11582403 64 16024715289074716975", "116883 192 18340487742621891293", "12363563 72 18336827502667963554", "12422481 6 17697906686725948193", "12553582 1 18339654407223796034", "12730499 353 17830176067120926347", "12788726 201 18193008027447915729", "13004483 165 18196352767521472106", "13083527 12 18409719678118827786", "13140716 1 18339925913586596761", "1361 2 17112682148197564495", "13681431 1 18336543914497952840", "13692114 37 17694795025986577737", "13757389 114 17618802258130616508", "13911987 19 17829068824351577292", "140371 6 18334855030789868354", "14866123 147 17545313082314960763", "15042514 8 17832716672729120795", "15439362 3 17333094625246629865", "17138139 8 16190286467288418967", "17818456 19 17702124503439942699", "1813 80 18272657835318030963", "19591789 44 17328875803055633162", "20600515 1 17320650034445888952", "20642791 13 18266443331272928754", "20645477 70 18263078980168857763", "21133665 82 16177078489424038006", "21421861 104 18337129907024835648", "21452121 199 18409158918197794442", "22033318 11 17911841001005662259", "2255824 54 17909831268920403833", "23184049 29 18337397019873468778", "23419403 2 17613944821690815000", "23558518 356 18263930938555711424", "23598288 3 17758147828561954746", "23728640 28 17688879631020161530", "238 59 17762318607158010119", "283562 15 18268730453183499304", "3060560 45 17979640365732144564", "3383291 50 16324277815815206955", "463206 1 18194679491297065118", "5265222 85 16392979713861663390", "59025328 239 17626903691373575879", "613672 6 18337654339643948762", "6669772 16 16685408041933783351", "70251023 43 18271545146788340646", "7164475 11 18338517443454448336", "7399639 24 17325482697983688331", "81228 2 18193266399700777632" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49791, 10, -2 }, { 737, 10, -2 }, { 586, 10, -2 }, { 139, 10, -2 }, { 476, 10, -2 }, { 411, 10, -2 }, { 18, 10, -2 }, { -891, 10, -2 }, { 1, 10, 0 }, { -259, 10, -2 }, { -1, 10, -1 }, { 51, 10, -2 }, { -51, 10, -2 }, { -127, 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 { 1086578, 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 { 2724, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 5, 22, 14, 17, 10, 7, 2, 23, 19, 11, 20, 9, 12, 13, 3, 8, 4, 21, 15, 16, 18 } } } } }, 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 { "32", "1 -0.19", "11 0.27", "14 -0.12", "15 0.15", "16 0.49", "17 0.14", "18 0.1", "19 -0.3", "2 -0.99", "20 0.08", "21 -0.15", "22 -0.15", "23 0.19", "24 -0.15", "25 -0.14", "26 0.14", "3 0.51", "37 0.36", "38 0.36", "39 0.4", "4 -0.6", "40 0.4", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.65", "6 -0.85", "7 -0.57", "8 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 { 42, 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 { "11", "1 2 cation", "1 2 donor", "1 4 cation", "1 4 donor", "1 6 donor", "3 3 7 17 cation", "3 5 6 16 cation", "5 3 7 17 19 20 rings", "6 18 21 22 23 24 25 rings", "6 3 5 14 15 16 17 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 26, 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 5 } } }