PC-Compounds ::= { { id { id cid 51880678 }, 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 }, element { s, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 17, 18, 13, 22, 25, 23, 26, 8, 13, 39, 16, 17, 8, 9, 27, 28, 12, 29, 10, 30, 31, 11, 32, 33, 14, 34, 35, 36, 37, 38, 15, 40, 41, 42, 16, 43, 44, 18, 19, 45, 20, 21, 22, 46, 24, 47, 23, 24, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, 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, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 7, below 29, parity counterclockwise, 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 }, conformers { { x { { -1282, 10, -4 }, { 48198, 10, -4 }, { -31411, 10, -4 }, { -53868, 10, -4 }, { 37278, 10, -4 }, { 6887, 10, -4 }, { 35876, 10, -4 }, { 44577, 10, -4 }, { 22809, 10, -4 }, { 14131, 10, -4 }, { 1062, 10, -4 }, { 5721, 10, -3 }, { 39754, 10, -4 }, { -7915, 10, -4 }, { 30629, 10, -4 }, { 17506, 10, -4 }, { -3539, 10, -4 }, { 14999, 10, -4 }, { -16509, 10, -4 }, { -1777, 10, -3 }, { -27779, 10, -4 }, { -30304, 10, -4 }, { -41574, 10, -4 }, { -4031, 10, -3 }, { -3379, 10, -3 }, { -64866, 10, -4 }, { 33443, 10, -4 }, { 41559, 10, -4 }, { 47574, 10, -4 }, { 17061, 10, -4 }, { 25101, 10, -4 }, { 19825, 10, -4 }, { 11797, 10, -4 }, { -4482, 10, -4 }, { 3348, 10, -4 }, { 63002, 10, -4 }, { 63636, 10, -4 }, { 54792, 10, -4 }, { 3049, 10, -3 }, { -10748, 10, -4 }, { -1707, 10, -3 }, { -2842, 10, -4 }, { 35989, 10, -4 }, { 2876, 10, -3 }, { 21709, 10, -4 }, { -9077, 10, -4 }, { -27523, 10, -4 }, { -48629, 10, -4 }, { -2551, 10, -3 }, { -43204, 10, -4 }, { -34499, 10, -4 }, { -66482, 10, -4 }, { -63817, 10, -4 }, { -73834, 10, -4 } }, y { { -32916, 10, -4 }, { -16033, 10, -4 }, { 17818, 10, -4 }, { 4421, 10, -4 }, { 317, 10, -4 }, { -16473, 10, -4 }, { 2427, 10, -3 }, { 1162, 10, -3 }, { 22299, 10, -4 }, { 34902, 10, -4 }, { 33585, 10, -4 }, { 13867, 10, -4 }, { -1272, 10, -3 }, { 45814, 10, -4 }, { -22571, 10, -4 }, { -24667, 10, -4 }, { -19912, 10, -4 }, { -34185, 10, -4 }, { -13603, 10, -4 }, { -791, 10, -4 }, { -20323, 10, -4 }, { 5301, 10, -4 }, { -1419, 10, -4 }, { -14232, 10, -4 }, { 1876, 10, -3 }, { -3128, 10, -4 }, { 27197, 10, -4 }, { 32551, 10, -4 }, { 927, 10, -3 }, { 13938, 10, -4 }, { 19803, 10, -4 }, { 43407, 10, -4 }, { 37239, 10, -4 }, { 24847, 10, -4 }, { 31737, 10, -4 }, { 22284, 10, -4 }, { 4996, 10, -4 }, { 15984, 10, -4 }, { 2023, 10, -4 }, { 4769, 10, -3 }, { 44321, 10, -4 }, { 54719, 10, -4 }, { -32107, 10, -4 }, { -19235, 10, -4 }, { -4159, 10, -3 }, { 4609, 10, -4 }, { -30399, 10, -4 }, { -2006, 10, -3 }, { 14296, 10, -4 }, { 13847, 10, -4 }, { 29344, 10, -4 }, { -12277, 10, -4 }, { -5115, 10, -4 }, { 3034, 10, -4 } }, z { { 12551, 10, -4 }, { 5903, 10, -4 }, { -10348, 10, -4 }, { -923, 10, -4 }, { -644, 10, -3 }, { -5646, 10, -4 }, { -987, 10, -4 }, { -1196, 10, -4 }, { 6798, 10, -4 }, { 6298, 10, -4 }, { 14147, 10, -4 }, { -9444, 10, -4 }, { -2379, 10, -4 }, { 13099, 10, -4 }, { -9429, 10, -4 }, { -2347, 10, -4 }, { 1584, 10, -4 }, { 7314, 10, -4 }, { 92, 10, -3 }, { -4447, 10, -4 }, { 5652, 10, -4 }, { -5086, 10, -4 }, { -355, 10, -4 }, { 5015, 10, -4 }, { -2438, 10, -3 }, { 4126, 10, -4 }, { -11286, 10, -4 }, { 3426, 10, -4 }, { 9093, 10, -4 }, { 2654, 10, -4 }, { 17227, 10, -4 }, { 10248, 10, -4 }, { -4165, 10, -4 }, { 10531, 10, -4 }, { 24711, 10, -4 }, { -5507, 10, -4 }, { -9285, 10, -4 }, { -1992, 10, -3 }, { -13806, 10, -4 }, { 2693, 10, -4 }, { 18906, 10, -4 }, { 16942, 10, -4 }, { -10241, 10, -4 }, { -19709, 10, -4 }, { 11434, 10, -4 }, { -8141, 10, -4 }, { 9691, 10, -4 }, { 8818, 10, -4 }, { -29977, 10, -4 }, { -27034, 10, -4 }, { -2703, 10, -3 }, { -1676, 10, -4 }, { 14847, 10, -4 }, { 2901, 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 "0317A2E600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 614005, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45676, 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 { "10190206 1 18195556816816083596", "11578080 2 17314206901276991135", "11595378 159 16660633051461976607", "12100795 323 17330828535680468864", "12769317 202 18409439280762300390", "12788726 201 18271535230146840464", "12925494 130 18264201410248845837", "13402501 40 18337675325001005444", "13560911 43 18114180813838805608", "14251757 17 18335979787803042416", "14681490 219 18343868796569764452", "14931854 50 18412550890279659796", "15238133 3 18262516031095780938", "15351339 4 18338794520416777632", "17093844 170 18342453803195106160", "19930381 70 18269273637211322513", "21315764 268 18114177510381460942", "21344244 78 18047167697302799010", "23227448 37 18269837669338805655", "23558518 356 17907587930102634106", "3014063 31 18341615893302873048", "3298306 158 18338792424387944372", "3524813 1 18333446534460674462", "3680242 22 18335702672392042306", "508706 21 18192425501207807726", "5104073 3 17678744419467878539", "552612 73 18115866296867332965", "7808743 9 17970917893456273630" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51135, 10, -2 }, { 1144, 10, -2 }, { 535, 10, -2 }, { 131, 10, -2 }, { 326, 10, -2 }, { 309, 10, -2 }, { 38, 10, -2 }, { 152, 10, -2 }, { 23, 10, -1 }, { -261, 10, -2 }, { -237, 10, -2 }, { 59, 10, -2 }, { 8, 10, -1 }, { 111, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1034443, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3022, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 108, 43, 83, 80, 91, 82, 34, 65, 114, 89, 75, 104, 7, 33, 55, 23, 2, 17, 102, 32, 99, 63, 21, 57, 73, 15, 110, 11, 46, 58, 61, 41, 70, 107, 62, 6, 16, 53, 40, 90, 76, 105, 69, 103, 4, 92, 81, 50, 54, 100, 10, 45, 88, 38, 18, 94, 97, 79, 87, 35, 48, 25, 64, 52, 98, 86, 36, 93, 71, 39, 37, 95, 19, 13, 26, 68, 115, 96, 44, 60, 59, 14, 111, 74, 42, 20, 112, 84, 77, 30, 29, 113, 9, 109, 78, 5, 28, 101, 8, 85, 49, 31, 56, 66, 24, 67, 3, 51, 72, 47, 106, 27, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "13 0.57", "15 0.24", "16 0.05", "17 0.33", "18 -0.11", "19 0.05", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 0.28", "26 0.28", "3 -0.36", "39 0.37", "4 -0.36", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.73", "6 -0.57", "8 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "4 7 9 10 11 hydrophobe", "5 1 6 16 17 18 rings", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }