PC-Compounds ::= { { id { id cid 60397053 }, 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, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24 }, aid2 { 12, 13, 11, 6, 8, 9, 7, 11, 31, 6, 7, 25, 26, 27, 28, 29, 30, 14, 15, 32, 33, 34, 11, 12, 16, 17, 20, 21, 35, 18, 36, 19, 37, 22, 38, 24, 39, 23, 40, 23, 41, 42, 43, 44, 45, 46, 47, 24, 48, 49, 50 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, 50 }, conformers { { x { { -15227, 10, -4 }, { -15603, 10, -4 }, { 35353, 10, -4 }, { -6198, 10, -4 }, { 17001, 10, -4 }, { 23104, 10, -4 }, { 4012, 10, -4 }, { 35339, 10, -4 }, { 47981, 10, -4 }, { -25075, 10, -4 }, { -15309, 10, -4 }, { -25909, 10, -4 }, { -27303, 10, -4 }, { 47358, 10, -4 }, { 23307, 10, -4 }, { -33596, 10, -4 }, { -35263, 10, -4 }, { 47345, 10, -4 }, { 23293, 10, -4 }, { -21023, 10, -4 }, { -32164, 10, -4 }, { -42951, 10, -4 }, { 35314, 10, -4 }, { -43785, 10, -4 }, { 15098, 10, -4 }, { 24241, 10, -4 }, { 25314, 10, -4 }, { 15968, 10, -4 }, { 317, 10, -4 }, { 5803, 10, -4 }, { -6572, 10, -4 }, { 46307, 10, -4 }, { 54575, 10, -4 }, { 53067, 10, -4 }, { -35907, 10, -4 }, { 56988, 10, -4 }, { 13646, 10, -4 }, { -33123, 10, -4 }, { -36032, 10, -4 }, { 56701, 10, -4 }, { 13953, 10, -4 }, { -17782, 10, -4 }, { -28287, 10, -4 }, { -12373, 10, -4 }, { -37238, 10, -4 }, { -39378, 10, -4 }, { -23938, 10, -4 }, { -49589, 10, -4 }, { 35304, 10, -4 }, { -51047, 10, -4 } }, y { { -15835, 10, -4 }, { 10199, 10, -4 }, { 13218, 10, -4 }, { 24426, 10, -4 }, { 21866, 10, -4 }, { 20856, 10, -4 }, { 29887, 10, -4 }, { -681, 10, -4 }, { 20307, 10, -4 }, { 10051, 10, -4 }, { 14882, 10, -4 }, { -3355, 10, -4 }, { -27045, 10, -4 }, { -7756, 10, -4 }, { -7438, 10, -4 }, { 19457, 10, -4 }, { -7358, 10, -4 }, { -21585, 10, -4 }, { -21269, 10, -4 }, { -40789, 10, -4 }, { -21197, 10, -4 }, { 15455, 10, -4 }, { -28342, 10, -4 }, { 2046, 10, -4 }, { 11793, 10, -4 }, { 26484, 10, -4 }, { 31065, 10, -4 }, { 1723, 10, -3 }, { 3025, 10, -3 }, { 40181, 10, -4 }, { 27617, 10, -4 }, { 31035, 10, -4 }, { 19294, 10, -4 }, { 16675, 10, -4 }, { -28346, 10, -4 }, { -2988, 10, -4 }, { -2534, 10, -4 }, { 29938, 10, -4 }, { -17709, 10, -4 }, { -27101, 10, -4 }, { -26569, 10, -4 }, { -45105, 10, -4 }, { -4771, 10, -3 }, { -40395, 10, -4 }, { -11596, 10, -4 }, { -27963, 10, -4 }, { -19732, 10, -4 }, { 22776, 10, -4 }, { -39111, 10, -4 }, { -1062, 10, -4 } }, z { { 1708, 10, -4 }, { 19815, 10, -4 }, { -1648, 10, -4 }, { 4091, 10, -4 }, { 12081, 10, -4 }, { -1896, 10, -4 }, { 12605, 10, -4 }, { -3471, 10, -4 }, { 487, 10, -4 }, { -1634, 10, -4 }, { 8464, 10, -4 }, { -5388, 10, -4 }, { 9286, 10, -4 }, { -3247, 10, -4 }, { -5507, 10, -4 }, { -7422, 10, -4 }, { -14929, 10, -4 }, { -506, 10, -3 }, { -7319, 10, -4 }, { 11264, 10, -4 }, { 22493, 10, -4 }, { -16963, 10, -4 }, { -7094, 10, -4 }, { -20717, 10, -4 }, { 15995, 10, -4 }, { 18912, 10, -4 }, { -5311, 10, -4 }, { -9365, 10, -4 }, { 22912, 10, -4 }, { 9322, 10, -4 }, { -5548, 10, -4 }, { 198, 10, -3 }, { -8202, 10, -4 }, { 9485, 10, -4 }, { 2648, 10, -4 }, { -1716, 10, -4 }, { -5646, 10, -4 }, { -4577, 10, -4 }, { -18165, 10, -4 }, { -489, 10, -3 }, { -8911, 10, -4 }, { 1728, 10, -4 }, { 1567, 10, -3 }, { 17983, 10, -4 }, { 21065, 10, -4 }, { 27214, 10, -4 }, { 29587, 10, -4 }, { -21467, 10, -4 }, { -8506, 10, -4 }, { -28172, 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 "039995FD00000001" }, { 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 { 72225, 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 { 30446, 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 { "10764073 3 18123220985974014907", "11135609 12 18261684760891114152", "12553582 1 18200047135649836248", "12788726 201 17982446001694511848", "13402501 40 18120942960104102499", "14251757 17 18334855043384574203", "14931854 50 18266455404315416774", "15352361 1 18130217147679610748", "20775438 99 17481662698049528351", "23557571 272 17823973644412930947", "23559900 14 18411412921746849248", "23572383 38 18340473526686278210", "312425 83 17821728338453219780", "3729539 64 18263918835633315671", "445580 102 18269282429183677958", "463206 1 18343016675121320740", "4921388 177 17822007657545815769", "5309563 4 17762623188911528043", "57527585 103 18124627239143804655", "9709674 26 18410007766743820076" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48193, 10, -2 }, { 1023, 10, -2 }, { 439, 10, -2 }, { 172, 10, -2 }, { 636, 10, -2 }, { 206, 10, -2 }, { -3, 10, -1 }, { 144, 10, -2 }, { 402, 10, -2 }, { 1, 10, -1 }, { -166, 10, -2 }, { -24, 10, -1 }, { 14, 10, -2 }, { 282, 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 { 980617, 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 { 2815, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 25, 60, 79, 76, 74, 48, 7, 33, 56, 15, 57, 37, 55, 61, 81, 46, 59, 80, 20, 3, 54, 31, 75, 50, 32, 45, 66, 69, 43, 19, 38, 29, 85, 73, 78, 8, 34, 22, 77, 39, 23, 17, 70, 82, 83, 18, 42, 16, 64, 30, 53, 65, 21, 5, 49, 40, 13, 47, 26, 35, 9, 51, 62, 41, 2, 84, 4, 28, 58, 36, 6, 11, 10, 71, 12, 14, 63, 68, 67, 52, 44, 72, 27, 24 } } } } }, 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 { "31", "1 -0.33", "10 0.09", "11 0.54", "12 0.1", "13 0.23", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.84", "31 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "48 0.15", "49 0.15", "50 0.15", "6 0.37", "7 0.3", "8 0.1", "9 0.37" } }, { 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 { 9, 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 { "6", "1 2 acceptor", "1 3 cation", "1 4 donor", "3 13 20 21 hydrophobe", "6 10 12 16 17 22 24 rings", "6 8 14 15 18 19 23 rings" } } }, count { heavy-atom 24, 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 2 } } }