PC-Compounds ::= { { id { id cid 75300604 }, 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 }, element { cl, o, o, o, o, o, 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, 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, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 36, 36, 36, 37, 37, 37 }, aid2 { 35, 18, 56, 18, 19, 26, 36, 27, 37, 13, 19, 48, 16, 20, 21, 16, 17, 25, 29, 12, 13, 38, 39, 14, 15, 40, 18, 41, 42, 43, 44, 45, 46, 47, 22, 19, 21, 23, 24, 49, 26, 27, 25, 28, 29, 50, 32, 30, 31, 33, 51, 52, 34, 53, 34, 54, 35, 55, 35, 57, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 7, top 11, bottom 18, below 41, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 57377, 10, -4 }, { -55123, 10, -4 }, { -71409, 10, -4 }, { -24691, 10, -4 }, { -4618, 10, -4 }, { 211, 10, -2 }, { -3586, 10, -3 }, { 9544, 10, -4 }, { -10638, 10, -4 }, { 50926, 10, -4 }, { -52714, 10, -4 }, { -50017, 10, -4 }, { -49123, 10, -4 }, { -53317, 10, -4 }, { -58076, 10, -4 }, { 2222, 10, -4 }, { -11595, 10, -4 }, { -59725, 10, -4 }, { -24578, 10, -4 }, { 23384, 10, -4 }, { 797, 10, -4 }, { 8067, 10, -4 }, { 31246, 10, -4 }, { 29291, 10, -4 }, { 45166, 10, -4 }, { 4423, 10, -4 }, { 17341, 10, -4 }, { 25568, 10, -4 }, { 42983, 10, -4 }, { 10053, 10, -4 }, { 22971, 10, -4 }, { 52972, 10, -4 }, { 3361, 10, -3 }, { 19324, 10, -4 }, { 47329, 10, -4 }, { -7657, 10, -4 }, { 13446, 10, -4 }, { -63247, 10, -4 }, { -46902, 10, -4 }, { -39361, 10, -4 }, { -4914, 10, -3 }, { -63944, 10, -4 }, { -47536, 10, -4 }, { -50915, 10, -4 }, { -68641, 10, -4 }, { -57576, 10, -4 }, { -54029, 10, -4 }, { -34753, 10, -4 }, { 3917, 10, -4 }, { 23573, 10, -4 }, { 14978, 10, -4 }, { 48149, 10, -4 }, { 7742, 10, -4 }, { 30211, 10, -4 }, { 6374, 10, -3 }, { -62215, 10, -4 }, { 2906, 10, -3 }, { 23718, 10, -4 }, { -12406, 10, -4 }, { 1121, 10, -4 }, { -14993, 10, -4 }, { 2998, 10, -4 }, { 17635, 10, -4 }, { 14035, 10, -4 } }, y { { 45342, 10, -4 }, { -12022, 10, -4 }, { 3201, 10, -4 }, { 2283, 10, -3 }, { -35167, 10, -4 }, { -6044, 10, -4 }, { 6043, 10, -4 }, { 678, 10, -4 }, { -6034, 10, -4 }, { 692, 10, -4 }, { 21484, 10, -4 }, { 17365, 10, -4 }, { 11406, 10, -4 }, { 28255, 10, -4 }, { 4733, 10, -4 }, { -8741, 10, -4 }, { 5631, 10, -4 }, { 675, 10, -4 }, { 12304, 10, -4 }, { 998, 10, -4 }, { 9987, 10, -4 }, { -20261, 10, -4 }, { 11622, 10, -4 }, { -9691, 10, -4 }, { 11052, 10, -4 }, { -33126, 10, -4 }, { -18497, 10, -4 }, { 22593, 10, -4 }, { -936, 10, -3 }, { -44228, 10, -4 }, { -29599, 10, -4 }, { 21609, 10, -4 }, { 33014, 10, -4 }, { -42465, 10, -4 }, { 32517, 10, -4 }, { -48698, 10, -4 }, { -98, 10, -4 }, { 24419, 10, -4 }, { 30626, 10, -4 }, { 15019, 10, -4 }, { 16848, 10, -4 }, { 30882, 10, -4 }, { 37322, 10, -4 }, { 24997, 10, -4 }, { 5866, 10, -4 }, { 2518, 10, -4 }, { -4042, 10, -4 }, { -2581, 10, -4 }, { 18535, 10, -4 }, { -18031, 10, -4 }, { 23325, 10, -4 }, { -17418, 10, -4 }, { -5452, 10, -3 }, { -28307, 10, -4 }, { 21319, 10, -4 }, { -18629, 10, -4 }, { 41384, 10, -4 }, { -511, 10, -2 }, { -53944, 10, -4 }, { -54001, 10, -4 }, { -48442, 10, -4 }, { 1123, 10, -4 }, { 9778, 10, -4 }, { -6153, 10, -4 } }, z { { -9351, 10, -4 }, { 9099, 10, -4 }, { 1288, 10, -3 }, { 18086, 10, -4 }, { 8991, 10, -4 }, { -19359, 10, -4 }, { 6621, 10, -4 }, { 8221, 10, -4 }, { 1833, 10, -4 }, { 13871, 10, -4 }, { -2783, 10, -4 }, { -17434, 10, -4 }, { 8241, 10, -4 }, { -27616, 10, -4 }, { -2069, 10, -3 }, { 1544, 10, -4 }, { 9001, 10, -4 }, { 10141, 10, -4 }, { 1176, 10, -3 }, { 9932, 10, -4 }, { 13071, 10, -4 }, { -4988, 10, -4 }, { 5273, 10, -4 }, { 16516, 10, -4 }, { 7487, 10, -4 }, { -1014, 10, -4 }, { -15258, 10, -4 }, { -1425, 10, -4 }, { 18215, 10, -4 }, { -731, 10, -3 }, { -21555, 10, -4 }, { 2854, 10, -4 }, { -5948, 10, -4 }, { -17582, 10, -4 }, { -3806, 10, -4 }, { 12293, 10, -4 }, { -29813, 10, -4 }, { -1768, 10, -4 }, { -931, 10, -4 }, { -18572, 10, -4 }, { 17788, 10, -4 }, { -27292, 10, -4 }, { -25549, 10, -4 }, { -37791, 10, -4 }, { -18047, 10, -4 }, { -31414, 10, -4 }, { -156, 10, -2 }, { 136, 10, -3 }, { 18932, 10, -4 }, { 20448, 10, -4 }, { -3666, 10, -4 }, { 23325, 10, -4 }, { -4798, 10, -4 }, { -29554, 10, -4 }, { 4483, 10, -4 }, { 1061, 10, -3 }, { -11175, 10, -4 }, { -22491, 10, -4 }, { 3932, 10, -4 }, { 16141, 10, -4 }, { 20421, 10, -4 }, { -26795, 10, -4 }, { -31926, 10, -4 }, { -38913, 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 "047CFEFC00000001" }, { 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 { 1320348, 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 { 71141, 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 { "10090160 65 18343015567304517281", "10369192 42 18339087119691314973", "10906281 52 18270974551750876171", "10974685 15 17677067763062303555", "11135926 11 18130782339869476929", "11991303 11 18264768942272410878", "12788726 201 17763181741435370338", "133893 2 17629229038365343650", "13911987 19 18342178920761170489", "14190465 44 18125709335148752984", "15537594 2 17132114633249403305", "15799311 1 15482673447136072541", "21033648 144 18260548973880417673", "21033648 29 16081358665930586225", "22121540 332 17603578596342316252", "23559900 14 18195819466106837067", "24941158 1 18047169878908133061", "4409770 3 17838341031419933238", "57527295 17 15049804524100988720", "6669772 16 18271816730128249558" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71404, 10, -2 }, { 1391, 10, -2 }, { 584, 10, -2 }, { 235, 10, -2 }, { 1855, 10, -2 }, { 473, 10, -2 }, { -143, 10, -2 }, { -1568, 10, -2 }, { 12, 10, -2 }, { -555, 10, -2 }, { -218, 10, -2 }, { 108, 10, -2 }, { 23, 10, -2 }, { 138, 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 { 1545718, 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 { 3918, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 39, 79, 67, 8, 16, 12, 59, 26, 60, 37, 49, 35, 7, 52, 70, 78, 11, 55, 25, 74, 61, 23, 15, 4, 18, 44, 47, 75, 20, 9, 32, 42, 27, 66, 81, 76, 56, 65, 28, 69, 40, 63, 21, 30, 31, 33, 3, 34, 48, 64, 36, 13, 2, 82, 38, 29, 5, 51, 41, 43, 50, 68, 24, 19, 58, 72, 45, 46, 54, 57, 71, 14, 6, 17, 10, 80, 73, 53, 62, 22, 77 } } } } }, 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 { "43", "1 -0.18", "10 -0.62", "13 0.36", "16 0.13", "17 0.14", "18 0.66", "19 0.72", "2 -0.65", "20 -0.02", "21 -0.3", "22 0.05", "24 -0.15", "25 0.31", "26 0.08", "27 0.08", "28 -0.15", "29 0.16", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.18", "36 0.28", "37 0.28", "4 -0.57", "48 0.37", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.5", "57 0.15", "58 0.15", "6 -0.36", "7 -0.73", "8 0.33", "9 -0.57" } }, { 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 { 1, 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 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 12 14 15 hydrophobe", "3 2 3 18 anion", "3 8 9 16 cation", "5 8 9 16 17 21 rings", "6 10 20 23 24 25 29 rings", "6 22 26 27 30 31 34 rings", "6 23 25 28 32 33 35 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }