PC-Compounds ::= { { id { id cid 53377396 }, 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 }, element { s, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23 }, aid2 { 19, 24, 25, 15, 20, 18, 26, 50, 26, 18, 25, 48, 24, 25, 49, 10, 11, 18, 27, 12, 28, 29, 13, 30, 31, 14, 32, 33, 14, 34, 35, 36, 37, 16, 21, 22, 17, 38, 39, 19, 23, 20, 40, 41, 42, 43, 44, 45, 46, 47, 24, 26 }, order { single, single, double, single, single, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 16806, 10, -4 }, { -8522, 10, -4 }, { 54344, 10, -4 }, { -29567, 10, -4 }, { 19053, 10, -4 }, { 2054, 10, -4 }, { -2723, 10, -3 }, { -5196, 10, -4 }, { -49096, 10, -4 }, { -55419, 10, -4 }, { -55705, 10, -4 }, { -57037, 10, -4 }, { -57508, 10, -4 }, { -6441, 10, -3 }, { 55178, 10, -4 }, { 41911, 10, -4 }, { 30117, 10, -4 }, { -34327, 10, -4 }, { 31517, 10, -4 }, { 44461, 10, -4 }, { 5883, 10, -3 }, { 66535, 10, -4 }, { 16588, 10, -4 }, { 8279, 10, -4 }, { -13417, 10, -4 }, { 11761, 10, -4 }, { -50525, 10, -4 }, { -49564, 10, -4 }, { -65342, 10, -4 }, { -65607, 10, -4 }, { -49977, 10, -4 }, { -62535, 10, -4 }, { -47186, 10, -4 }, { -47902, 10, -4 }, { -63525, 10, -4 }, { -74722, 10, -4 }, { -64985, 10, -4 }, { 41296, 10, -4 }, { 41696, 10, -4 }, { 4799, 10, -3 }, { 43545, 10, -4 }, { 67734, 10, -4 }, { 50857, 10, -4 }, { 60818, 10, -4 }, { 76027, 10, -4 }, { 67798, 10, -4 }, { 64635, 10, -4 }, { -3279, 10, -3 }, { -10007, 10, -4 }, { 15622, 10, -4 } }, y { { -19137, 10, -4 }, { -32531, 10, -4 }, { -6856, 10, -4 }, { 7631, 10, -4 }, { 28969, 10, -4 }, { 20655, 10, -4 }, { -14568, 10, -4 }, { -6637, 10, -4 }, { -4673, 10, -4 }, { -10804, 10, -4 }, { 8495, 10, -4 }, { -779, 10, -4 }, { 18289, 10, -4 }, { 11768, 10, -4 }, { 3683, 10, -4 }, { 11707, 10, -4 }, { 2548, 10, -4 }, { -2895, 10, -4 }, { -10618, 10, -4 }, { -17032, 10, -4 }, { -1885, 10, -4 }, { 12888, 10, -4 }, { 57, 10, -2 }, { -5203, 10, -4 }, { -17317, 10, -4 }, { 18602, 10, -4 }, { -11681, 10, -4 }, { -19373, 10, -4 }, { -14686, 10, -4 }, { 6256, 10, -4 }, { 13358, 10, -4 }, { -5484, 10, -4 }, { 197, 10, -3 }, { 22479, 10, -4 }, { 26795, 10, -4 }, { 9179, 10, -4 }, { 18912, 10, -4 }, { 18006, 10, -4 }, { 18292, 10, -4 }, { -23702, 10, -4 }, { -22883, 10, -4 }, { -8243, 10, -4 }, { -8091, 10, -4 }, { 619, 10, -3 }, { 7425, 10, -4 }, { 2147, 10, -3 }, { 16623, 10, -4 }, { -22433, 10, -4 }, { 2325, 10, -4 }, { 37653, 10, -4 } }, z { { -5064, 10, -4 }, { 11744, 10, -4 }, { -11361, 10, -4 }, { -292, 10, -4 }, { 766, 10, -4 }, { 13361, 10, -4 }, { 7135, 10, -4 }, { 2057, 10, -4 }, { 5868, 10, -4 }, { -6643, 10, -4 }, { 9993, 10, -4 }, { -18058, 10, -4 }, { -1602, 10, -4 }, { -13525, 10, -4 }, { -1514, 10, -4 }, { -1283, 10, -4 }, { -1527, 10, -4 }, { 3852, 10, -4 }, { -5355, 10, -4 }, { -8961, 10, -4 }, { 1234, 10, -3 }, { -6185, 10, -4 }, { 1631, 10, -4 }, { 132, 10, -4 }, { 6621, 10, -4 }, { 5872, 10, -4 }, { 14206, 10, -4 }, { -10189, 10, -4 }, { -4002, 10, -4 }, { 14175, 10, -4 }, { 17984, 10, -4 }, { -26291, 10, -4 }, { -22015, 10, -4 }, { -4756, 10, -4 }, { 1819, 10, -4 }, { -10824, 10, -4 }, { -21814, 10, -4 }, { -10257, 10, -4 }, { 7475, 10, -4 }, { -1028, 10, -4 }, { -18168, 10, -4 }, { 11719, 10, -4 }, { 1655, 10, -3 }, { 1947, 10, -3 }, { -6662, 10, -4 }, { 498, 10, -4 }, { -16314, 10, -4 }, { 10413, 10, -4 }, { 2171, 10, -4 }, { 3773, 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 "032E797400000001" }, { 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 { 740593, 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 { 61048, 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 { "10554248 39 18186513298589900278", "10835480 77 18338517555778115400", "10906281 52 18270702916586158962", "11089746 13 18334007315550738247", "11545043 162 17822300132118303891", "11646440 116 18201450193769179747", "11796584 16 17458347459756657282", "12166972 35 14261630650993776762", "12236239 1 16702304542001855414", "12516196 113 17775566442277537032", "12596602 18 15339117948547923438", "12788726 201 18270965643983416864", "12838862 33 18271796965854681120", "13402501 40 18408605851017017925", "13533116 47 18200596896054467490", "14681490 219 18271805671115106185", "14931854 50 18341326687780727141", "15142383 8 16950555572104212790", "15183329 4 18410573976783257625", "15238133 3 18260553346583918582", "17780758 139 7925914794898717503", "18608769 82 18261118526010774675", "20281389 69 17676488358492331405", "20715895 44 18333171669934510780", "21033648 29 18187077395367790465", "21279426 13 18337117782327397022", "21709351 56 18342453777255854045", "221357 26 18342172250671353645", "22289505 5 18413107238514528996", "22393880 68 18338504310341385863", "23402539 116 18202847639004867883", "23559900 14 18342455988620803065", "24771293 8 17989199383055242456", "2838139 119 18410852179158341109", "3004659 81 18334019380751961860", "3009799 131 18341893000244855856", "335352 9 18412548739070262700", "34797466 226 14836123295180002826", "34934 24 18412829109987858914", "4072396 5 18411411800944930194", "4073 2 18187935013836530562", "4169191 19 18270124633716276216", "4340502 62 16732985319333356162", "5385378 56 18115028481327139819", "59755656 215 18409446959968490844", "6009941 240 17603871126321863410", "6328613 192 18187932836683587924", "7226269 152 18410015437571352105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50933, 10, -2 }, { 1745, 10, -2 }, { 262, 10, -2 }, { 123, 10, -2 }, { 598, 10, -2 }, { 59, 10, -2 }, { -13, 10, -2 }, { -574, 10, -2 }, { -47, 10, -1 }, { 1, 10, -2 }, { 61, 10, -2 }, { 75, 10, -2 }, { 1, 10, -1 }, { 79, 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 { 1049754, 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 { 2934, 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, 74, 5, 58, 15, 86, 87, 63, 84, 45, 56, 3, 46, 20, 44, 57, 72, 42, 25, 16, 14, 59, 34, 37, 8, 33, 80, 61, 13, 83, 7, 32, 31, 70, 2, 62, 23, 28, 29, 36, 35, 85, 73, 89, 39, 79, 6, 10, 22, 55, 24, 78, 77, 19, 17, 53, 54, 11, 43, 30, 51, 90, 66, 26, 88, 12, 52, 64, 68, 18, 69, 9, 49, 48, 27, 82, 81, 67, 50, 21, 47, 75, 4, 41, 40, 65, 38, 60, 76, 71 } } } } }, 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 { "22", "1 -0.08", "15 0.28", "16 0.18", "17 -0.18", "18 0.57", "19 -0.14", "2 -0.38", "20 0.46", "23 -0.09", "24 0.1", "25 0.5", "26 0.81", "3 -0.56", "4 -0.57", "48 0.37", "49 0.37", "5 -0.65", "50 0.5", "6 -0.57", "7 -0.49", "8 -0.49", "9 0.06" } }, { 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 { 8, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 15 21 22 hydrophobe", "3 5 6 26 anion", "5 1 17 19 23 24 rings", "6 3 15 16 17 19 20 rings", "6 9 10 11 12 13 14 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 11 } } }