PC-Compounds ::= { { id { id cid 395410 }, 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 { f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 11, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 32, 32, 32, 8, 9, 10, 8, 12, 9, 18, 34, 25, 13, 14, 12, 15, 13, 14, 16, 17, 25, 33, 19, 35, 21, 22, 20, 36, 23, 24, 20, 37, 38, 29, 40, 30, 41, 26, 39, 27, 42, 28, 32, 28, 43, 44, 31, 45, 31, 46, 47 }, order { single, single, single, single, single, single, double, single, single, single, single, triple, single, double, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 41895, 10, -4 }, { 59091, 10, -4 }, { 44311, 10, -4 }, { -18065, 10, -4 }, { -38597, 10, -4 }, { 2863, 10, -4 }, { -36306, 10, -4 }, { -26395, 10, -4 }, { -4698, 10, -4 }, { -25708, 10, -4 }, { -8025, 10, -4 }, { -38374, 10, -4 }, { -2097, 10, -3 }, { 158, 10, -4 }, { -23057, 10, -4 }, { -2146, 10, -4 }, { -48827, 10, -4 }, { 16742, 10, -4 }, { -3355, 10, -3 }, { -46268, 10, -4 }, { 4113, 10, -4 }, { -2944, 10, -4 }, { 24082, 10, -4 }, { 23501, 10, -4 }, { -29436, 10, -4 }, { 37929, 10, -4 }, { 37349, 10, -4 }, { 44562, 10, -4 }, { 9648, 10, -4 }, { 2589, 10, -4 }, { 8886, 10, -4 }, { 45648, 10, -4 }, { 1017, 10, -3 }, { -2102, 10, -4 }, { -13234, 10, -4 }, { -58722, 10, -4 }, { -31697, 10, -4 }, { -54246, 10, -4 }, { 19147, 10, -4 }, { 4786, 10, -4 }, { -7816, 10, -4 }, { 18009, 10, -4 }, { 42513, 10, -4 }, { 55341, 10, -4 }, { 14551, 10, -4 }, { 1996, 10, -4 }, { 13195, 10, -4 } }, y { { 11567, 10, -4 }, { 10147, 10, -4 }, { -5801, 10, -4 }, { 8873, 10, -4 }, { 2003, 10, -4 }, { 17783, 10, -4 }, { -35024, 10, -4 }, { -1937, 10, -4 }, { 7099, 10, -4 }, { 20352, 10, -4 }, { -17011, 10, -4 }, { 15644, 10, -4 }, { -15197, 10, -4 }, { -5482, 10, -4 }, { 34129, 10, -4 }, { -30594, 10, -4 }, { 24693, 10, -4 }, { 19302, 10, -4 }, { 43013, 10, -4 }, { 38391, 10, -4 }, { -35706, 10, -4 }, { -38111, 10, -4 }, { 13006, 10, -4 }, { 27153, 10, -4 }, { -2614, 10, -3 }, { 14535, 10, -4 }, { 28682, 10, -4 }, { 22373, 10, -4 }, { -48506, 10, -4 }, { -5091, 10, -3 }, { -56107, 10, -4 }, { 778, 10, -3 }, { -7723, 10, -4 }, { 25114, 10, -4 }, { 38037, 10, -4 }, { 2112, 10, -3 }, { 53716, 10, -4 }, { 45483, 10, -4 }, { 7128, 10, -4 }, { -29892, 10, -4 }, { -34188, 10, -4 }, { 32127, 10, -4 }, { 34783, 10, -4 }, { 23681, 10, -4 }, { -52553, 10, -4 }, { -56829, 10, -4 }, { -66071, 10, -4 } }, z { { 24931, 10, -4 }, { 11791, 10, -4 }, { 12071, 10, -4 }, { -1804, 10, -4 }, { 437, 10, -3 }, { -9998, 10, -4 }, { 7528, 10, -4 }, { 14, 10, -2 }, { -6032, 10, -4 }, { 299, 10, -4 }, { -2587, 10, -4 }, { 3806, 10, -4 }, { 1031, 10, -4 }, { -6302, 10, -4 }, { -274, 10, -4 }, { -2973, 10, -4 }, { 6408, 10, -4 }, { -9303, 10, -4 }, { 2389, 10, -4 }, { 5616, 10, -4 }, { 834, 10, -3 }, { -1464, 10, -3 }, { 837, 10, -4 }, { -18738, 10, -4 }, { 4616, 10, -4 }, { 1531, 10, -4 }, { -18046, 10, -4 }, { -7911, 10, -4 }, { 7979, 10, -4 }, { -15, 10, -1 }, { -3691, 10, -4 }, { 12355, 10, -4 }, { -9872, 10, -4 }, { -14929, 10, -4 }, { -2653, 10, -4 }, { 9095, 10, -4 }, { 1936, 10, -4 }, { 764, 10, -3 }, { 8541, 10, -4 }, { 175, 10, -2 }, { -2353, 10, -3 }, { -26697, 10, -4 }, { -25399, 10, -4 }, { -7541, 10, -4 }, { 16785, 10, -4 }, { -24086, 10, -4 }, { -3972, 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 "0006089200000001" }, { 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 { 980267, 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 { 45884, 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 { "10305334 12 17750216041889414723", "10940486 97 18263652908791911484", "11049842 53 18191894304211480692", "11513181 2 18272368672666567334", "11582403 64 17489010592027817556", "12107183 9 18261670360040227120", "12422481 6 17899682471738191640", "12553582 1 17762902469059353590", "12741549 16 16546618927047901659", "12788726 201 18047761686751920876", "12839892 36 18409169922173207321", "13004483 165 17977383060128841377", "13140716 1 18410019814137686783", "14955137 171 17257114571068228745", "15230672 131 18337686239652472822", "15297060 5 18272652312242965576", "15420108 30 18269540663849633463", "15439362 3 18121506752008491189", "15927050 60 18340219488150675487", "16110190 28 18189601775681557754", "16728300 4 17969209196088548139", "17818456 19 18264768938198931204", "17980427 23 16548890518298395433", "21133410 221 16174196751478700330", "23366157 5 18045515118572392781", "23559900 14 18122921836310322573", "249999 5 18124038927508480345", "3380486 145 16031850591169321953", "3493558 16 16692720949514376561", "4017518 198 18342735179514202206", "463206 1 17397544685425182338", "5171179 24 17400350153536250245", "5265222 85 18337971025595385100", "5385378 56 18125448514231905409", "79837 15 18409171012999747345", "9896288 288 18410574028423384770", "9981440 41 18410577275671530305" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6168, 10, -1 }, { 929, 10, -2 }, { 826, 10, -2 }, { 142, 10, -2 }, { 184, 10, -2 }, { 1066, 10, -2 }, { 8, 10, -2 }, { -12, 10, 0 }, { 397, 10, -2 }, { -357, 10, -2 }, { -165, 10, -2 }, { -194, 10, -2 }, { -42, 10, -2 }, { -6, 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 { 139207, 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 { 3253, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 6, 13, 10, 11, 14, 9, 2, 5, 3, 7, 4, 12 } } } } }, 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 { "47", "1 -0.34", "10 -0.15", "11 -0.03", "12 0.23", "13 0.11", "14 -0.15", "15 -0.15", "16 0.03", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.49", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 1.16", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.6", "7 -0.56", "8 0.14", "9 0.07" } }, { 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 { 4, 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 6 cation", "1 6 donor", "1 7 acceptor", "3 4 5 8 cation", "5 4 5 8 10 12 rings", "6 10 12 15 17 19 20 rings", "6 16 21 22 29 30 31 rings", "6 18 23 24 26 27 28 rings", "6 4 8 9 11 13 14 rings" } } }, count { heavy-atom 32, 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 3 } } }