PC-Compounds ::= { { id { id cid 52800149 }, 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 }, element { s, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30 }, aid2 { 3, 4, 8, 16, 16, 20, 27, 30, 28, 30, 23, 10, 11, 15, 23, 41, 12, 31, 32, 13, 33, 34, 14, 35, 36, 14, 37, 38, 39, 40, 17, 18, 19, 21, 25, 26, 42, 43, 44, 45, 46, 47, 22, 24, 24, 48, 23, 49, 50, 51, 27, 52, 29, 53, 28, 29, 54, 55, 56 }, order { double, double, single, single, single, single, single, single, 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, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -40941, 10, -4 }, { -15455, 10, -4 }, { -39813, 10, -4 }, { -53849, 10, -4 }, { 37607, 10, -4 }, { 21678, 10, -4 }, { 15867, 10, -4 }, { -32435, 10, -4 }, { 21395, 10, -4 }, { -36331, 10, -4 }, { -31294, 10, -4 }, { -25885, 10, -4 }, { -20785, 10, -4 }, { -23984, 10, -4 }, { 33058, 10, -4 }, { -30891, 10, -4 }, { 29707, 10, -4 }, { 38881, 10, -4 }, { 43283, 10, -4 }, { -11355, 10, -4 }, { -32856, 10, -4 }, { 191, 10, -3 }, { 13698, 10, -4 }, { -21537, 10, -4 }, { 35927, 10, -4 }, { 20412, 10, -4 }, { 32608, 10, -4 }, { 23512, 10, -4 }, { 1723, 10, -3 }, { 30641, 10, -4 }, { -36854, 10, -4 }, { -46213, 10, -4 }, { -28229, 10, -4 }, { -41015, 10, -4 }, { -16305, 10, -4 }, { -28892, 10, -4 }, { -20191, 10, -4 }, { -10932, 10, -4 }, { -33112, 10, -4 }, { -15895, 10, -4 }, { 18751, 10, -4 }, { 47708, 10, -4 }, { 31638, 10, -4 }, { 41905, 10, -4 }, { 52931, 10, -4 }, { 40014, 10, -4 }, { 45363, 10, -4 }, { -41957, 10, -4 }, { 2557, 10, -4 }, { 3085, 10, -4 }, { -20945, 10, -4 }, { 43192, 10, -4 }, { 15485, 10, -4 }, { 10041, 10, -4 }, { 24853, 10, -4 }, { 38034, 10, -4 } }, y { { 3603, 10, -4 }, { 17996, 10, -4 }, { 578, 10, -3 }, { 3435, 10, -4 }, { -26408, 10, -4 }, { -3653, 10, -3 }, { 19688, 10, -4 }, { -10688, 10, -4 }, { 26702, 10, -4 }, { -2288, 10, -3 }, { -13397, 10, -4 }, { -33796, 10, -4 }, { -24186, 10, -4 }, { -36897, 10, -4 }, { 18339, 10, -4 }, { 15625, 10, -4 }, { 3433, 10, -4 }, { 2116, 10, -3 }, { 22539, 10, -4 }, { 2982, 10, -3 }, { 23677, 10, -4 }, { 36333, 10, -4 }, { 26654, 10, -4 }, { 31898, 10, -4 }, { -4151, 10, -4 }, { -2473, 10, -4 }, { -17515, 10, -4 }, { -23295, 10, -4 }, { -1603, 10, -3 }, { -38436, 10, -4 }, { -20546, 10, -4 }, { -26307, 10, -4 }, { -4483, 10, -4 }, { -16632, 10, -4 }, { -3056, 10, -3 }, { -42882, 10, -4 }, { -26475, 10, -4 }, { -20448, 10, -4 }, { -41476, 10, -4 }, { -44178, 10, -4 }, { 32824, 10, -4 }, { 14956, 10, -4 }, { 19212, 10, -4 }, { 31658, 10, -4 }, { 17498, 10, -4 }, { 20961, 10, -4 }, { 33295, 10, -4 }, { 23684, 10, -4 }, { 4247, 10, -3 }, { 4331, 10, -3 }, { 3896, 10, -3 }, { -34, 10, -3 }, { 3417, 10, -4 }, { -20614, 10, -4 }, { -42037, 10, -4 }, { -4606, 10, -3 } }, z { { 7084, 10, -4 }, { 5984, 10, -4 }, { 21341, 10, -4 }, { 553, 10, -4 }, { -1403, 10, -3 }, { 954, 10, -4 }, { -1581, 10, -3 }, { 2933, 10, -4 }, { 5618, 10, -4 }, { 10616, 10, -4 }, { -11703, 10, -4 }, { 853, 10, -3 }, { -14108, 10, -4 }, { -6292, 10, -4 }, { 7231, 10, -4 }, { -104, 10, -3 }, { 5802, 10, -4 }, { 21204, 10, -4 }, { -349, 10, -3 }, { -5704, 10, -4 }, { -12044, 10, -4 }, { -5119, 10, -4 }, { -5928, 10, -4 }, { -14746, 10, -4 }, { -4144, 10, -4 }, { 14543, 10, -4 }, { -5023, 10, -4 }, { 3533, 10, -4 }, { 13439, 10, -4 }, { -10181, 10, -4 }, { 21301, 10, -4 }, { 734, 10, -3 }, { -17212, 10, -4 }, { -15608, 10, -4 }, { 12792, 10, -4 }, { 13862, 10, -4 }, { -24806, 10, -4 }, { -11046, 10, -4 }, { -10292, 10, -4 }, { -7562, 10, -4 }, { 13284, 10, -4 }, { 23149, 10, -4 }, { 29197, 10, -4 }, { 2217, 10, -3 }, { -2113, 10, -4 }, { -13818, 10, -4 }, { -2668, 10, -4 }, { -17901, 10, -4 }, { 395, 10, -3 }, { -13511, 10, -4 }, { -22929, 10, -4 }, { -11193, 10, -4 }, { 22235, 10, -4 }, { 20134, 10, -4 }, { -18765, 10, -4 }, { -7472, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0325AA9500000001" }, { 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 { 632782, 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 { 55996, 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 { "11513181 2 18130790079169001895", "11552529 35 17845933051977670085", "12100795 323 18342733018338322527", "12422481 6 18196906990960717698", "12553582 1 18261953067477255557", "13122387 1 17905605497663265575", "13402501 40 18052540976214565119", "13533116 47 18201718432142467401", "14251757 5 18049176479266138550", "14725015 67 17902779770334225409", "17921350 177 18128537068195644494", "20764821 26 16537643561953665999", "20775438 99 18051654872974547391", "23559900 14 18119239572249364700", "238918 7 18269824480216101184", "3298306 158 17398658014047106989", "35225 105 17612577939494977047", "3737641 26 18340220595862133280", "463206 1 18335421330591219129", "5265222 85 17543645127887252244", "5283178 26 17983587307727971183", "5309563 4 17757831508974474971", "6287921 2 18196944485170986994", "6433294 58 18338797814893537316", "6823239 73 18337390427236007968" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58578, 10, -2 }, { 934, 10, -2 }, { 595, 10, -2 }, { 162, 10, -2 }, { 214, 10, -2 }, { 225, 10, -2 }, { 3, 10, -1 }, { 97, 10, -2 }, { 127, 10, -2 }, { -83, 10, -2 }, { -18, 10, -1 }, { -1, 10, -2 }, { -11, 10, -2 }, { 165, 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 { 1227012, 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 { 3346, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 54, 49, 18, 104, 32, 62, 4, 72, 84, 2, 89, 107, 97, 69, 77, 66, 38, 46, 91, 31, 14, 51, 88, 34, 95, 102, 80, 101, 106, 61, 63, 68, 59, 19, 22, 23, 55, 92, 90, 30, 86, 50, 47, 73, 103, 8, 83, 25, 20, 87, 9, 60, 27, 5, 85, 105, 24, 74, 3, 48, 58, 99, 70, 35, 71, 65, 36, 43, 57, 11, 79, 12, 33, 75, 96, 45, 56, 7, 42, 15, 13, 67, 53, 41, 28, 76, 100, 6, 78, 94, 93, 26, 98, 29, 17, 64, 40, 52, 21, 39, 44, 37, 16, 81, 10, 82 } } } } }, 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 1.5", "10 0.36", "11 0.36", "15 0.44", "16 -0.02", "17 -0.14", "2 -0.08", "20 -0.14", "21 -0.15", "22 0.24", "23 0.57", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 -0.15", "3 -0.65", "30 0.56", "4 -0.65", "41 0.37", "48 0.15", "5 -0.36", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.36", "7 -0.57", "8 -0.85", "9 -0.73" } }, { 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 { 88, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 15 18 19 hydrophobe", "5 2 16 20 21 24 rings", "5 5 6 27 28 30 rings", "6 17 25 26 27 28 29 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 30, 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 } } }