PC-Compounds ::= { { id { id cid 44144189 }, 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 }, element { s, f, f, f, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36 }, aid2 { 5, 6, 18, 22, 38, 38, 38, 25, 30, 37, 38, 12, 13, 17, 30, 31, 55, 14, 39, 40, 15, 41, 42, 16, 43, 44, 16, 45, 46, 47, 48, 19, 21, 19, 20, 49, 24, 25, 24, 50, 23, 27, 25, 26, 51, 28, 30, 29, 52, 29, 53, 54, 32, 56, 57, 33, 34, 35, 58, 36, 59, 37, 60, 37, 61 }, order { double, double, single, single, single, single, single, double, double, 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, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 25207, 10, -4 }, { -2013, 10, -3 }, { -25442, 10, -4 }, { -35805, 10, -4 }, { 32687, 10, -4 }, { 29538, 10, -4 }, { -11274, 10, -4 }, { -31273, 10, -4 }, { -40186, 10, -4 }, { 47158, 10, -4 }, { -34019, 10, -4 }, { 46651, 10, -4 }, { 57662, 10, -4 }, { 60327, 10, -4 }, { 71341, 10, -4 }, { 71304, 10, -4 }, { 35366, 10, -4 }, { 23966, 10, -4 }, { 35806, 10, -4 }, { 11669, 10, -4 }, { 23157, 10, -4 }, { 9187, 10, -4 }, { -1909, 10, -4 }, { 11378, 10, -4 }, { -1118, 10, -4 }, { -14499, 10, -4 }, { 8, 10, -1 }, { -15796, 10, -4 }, { -4549, 10, -4 }, { -27085, 10, -4 }, { -46707, 10, -4 }, { -44979, 10, -4 }, { -41355, 10, -4 }, { -46996, 10, -4 }, { -39744, 10, -4 }, { -45388, 10, -4 }, { -41761, 10, -4 }, { -30391, 10, -4 }, { 39447, 10, -4 }, { 43505, 10, -4 }, { 55449, 10, -4 }, { 58113, 10, -4 }, { 62677, 10, -4 }, { 60029, 10, -4 }, { 78936, 10, -4 }, { 74108, 10, -4 }, { 69705, 10, -4 }, { 81046, 10, -4 }, { 45266, 10, -4 }, { 22419, 10, -4 }, { 2057, 10, -4 }, { 16728, 10, -4 }, { -25535, 10, -4 }, { -5563, 10, -4 }, { -29967, 10, -4 }, { -52342, 10, -4 }, { -52441, 10, -4 }, { -39751, 10, -4 }, { -49818, 10, -4 }, { -3691, 10, -3 }, { -4705, 10, -3 } }, y { { 294, 10, -2 }, { -36752, 10, -4 }, { -56735, 10, -4 }, { -4845, 10, -3 }, { 34078, 10, -4 }, { 31944, 10, -4 }, { 6645, 10, -4 }, { 25088, 10, -4 }, { -39995, 10, -4 }, { -16692, 10, -4 }, { 23029, 10, -4 }, { -30384, 10, -4 }, { -13882, 10, -4 }, { -34594, 10, -4 }, { -18022, 10, -4 }, { -32499, 10, -4 }, { -9187, 10, -4 }, { 12058, 10, -4 }, { 467, 10, -3 }, { 5895, 10, -4 }, { -15566, 10, -4 }, { 36201, 10, -4 }, { 28077, 10, -4 }, { -8084, 10, -4 }, { 13322, 10, -4 }, { 34189, 10, -4 }, { 50096, 10, -4 }, { 48072, 10, -4 }, { 5602, 10, -3 }, { 27089, 10, -4 }, { 16124, 10, -4 }, { 1218, 10, -4 }, { -5752, 10, -4 }, { -5665, 10, -4 }, { -196, 10, -2 }, { -19513, 10, -4 }, { -26481, 10, -4 }, { -45361, 10, -4 }, { -31149, 10, -4 }, { -37304, 10, -4 }, { -19355, 10, -4 }, { -3246, 10, -4 }, { -28727, 10, -4 }, { -45117, 10, -4 }, { -16693, 10, -4 }, { -11468, 10, -4 }, { -39215, 10, -4 }, { -35019, 10, -4 }, { 9747, 10, -4 }, { -26344, 10, -4 }, { -1345, 10, -3 }, { 5637, 10, -3 }, { 52846, 10, -4 }, { 66805, 10, -4 }, { 24927, 10, -4 }, { 18958, 10, -4 }, { 19678, 10, -4 }, { -496, 10, -4 }, { -363, 10, -4 }, { -24973, 10, -4 }, { -24755, 10, -4 } }, z { { -1889, 10, -4 }, { 6032, 10, -4 }, { -1041, 10, -4 }, { 16323, 10, -4 }, { 9616, 10, -4 }, { -15489, 10, -4 }, { 4432, 10, -4 }, { 16243, 10, -4 }, { -4473, 10, -4 }, { -669, 10, -4 }, { -669, 10, -3 }, { -5925, 10, -4 }, { 9222, 10, -4 }, { -11281, 10, -4 }, { 3841, 10, -4 }, { -924, 10, -4 }, { 139, 10, -4 }, { -267, 10, -4 }, { -1079, 10, -4 }, { 1743, 10, -4 }, { 2153, 10, -4 }, { -463, 10, -4 }, { 1565, 10, -4 }, { 2954, 10, -4 }, { 2674, 10, -4 }, { 2618, 10, -4 }, { -1445, 10, -4 }, { 165, 10, -3 }, { -38, 10, -3 }, { 4737, 10, -4 }, { -6246, 10, -4 }, { -5775, 10, -4 }, { -17303, 10, -4 }, { 619, 10, -3 }, { -16866, 10, -4 }, { 6626, 10, -4 }, { -4901, 10, -4 }, { 4348, 10, -4 }, { -14165, 10, -4 }, { 1986, 10, -4 }, { 18472, 10, -4 }, { 11828, 10, -4 }, { -20253, 10, -4 }, { -14319, 10, -4 }, { 11627, 10, -4 }, { -4514, 10, -4 }, { 7597, 10, -4 }, { -5257, 10, -4 }, { -2806, 10, -4 }, { 3304, 10, -4 }, { 4567, 10, -4 }, { -303, 10, -3 }, { 2463, 10, -4 }, { -1131, 10, -4 }, { -15814, 10, -4 }, { -15209, 10, -4 }, { 2393, 10, -4 }, { -2668, 10, -3 }, { 15248, 10, -4 }, { -25875, 10, -4 }, { 15997, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A1963D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1082106, 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 { 60943, 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 { "10319688 45 18338514123656290248", "10622 236 17557400366348375119", "10928967 22 17696478760202298317", "10940486 97 18190469251248259604", "11136131 41 17902778997493937336", "11227688 84 18119836808762698728", "117089 54 18339361975780693335", "12120059 20 18336840740769253282", "12608794 3 18197522678416665995", "12633046 712 18263917924942234679", "14117953 113 18197212551945732173", "14279260 333 18189051989308085162", "144659 178 18409735040958519430", "14659021 117 18338228255006689648", "14856354 85 18341615867469708078", "15264996 163 18261388880942251965", "15320467 1 18266740173490292783", "15400415 2 17402049994803315088", "15968369 26 17833803334216154213", "17492 89 18339639065932482287", "17686467 74 18338229376953015882", "17909252 39 18122909994937651368", "19301676 85 18338788005758647439", "19311894 1 18410292514871641667", "19319366 153 17190938771053393973", "19611394 137 18271518694838943794", "20775438 99 17836888504125323133", "21133410 38 16107845150047529547", "23559900 14 18340475708050214305", "249057 3 18265330612790223949", "325973 47 18411417340856915903", "3737641 26 17618512416710340285", "395649 100 18337111173417584294", "4280585 95 18338226073052598104", "4394409 98 17682924779766523669", "463206 1 18409450301838604069", "49967989 163 18337404742700330606" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72474, 10, -2 }, { 1403, 10, -2 }, { 893, 10, -2 }, { 11, 10, -1 }, { 212, 10, -1 }, { 4, 10, -2 }, { 15, 10, -2 }, { 1685, 10, -2 }, { 121, 10, -2 }, { -632, 10, -2 }, { -63, 10, -2 }, { -67, 10, -2 }, { 42, 10, -2 }, { 41, 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 { 158549, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3963, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 30, 21, 27, 34, 7, 26, 19, 31, 17, 33, 4, 13, 23, 14, 25, 35, 24, 9, 15, 28, 11, 12, 10, 22, 16, 5, 32, 8, 18, 20, 6, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 1.32", "10 -0.84", "11 -0.73", "12 0.37", "13 0.37", "17 0.1", "18 -0.01", "19 -0.15", "2 -0.34", "20 0.09", "21 -0.15", "22 -0.01", "23 0.09", "24 -0.15", "25 0.4", "26 0.09", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.54", "31 0.44", "32 -0.14", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.08", "38 1.3", "4 -0.34", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "58 0.15", "59 0.15", "6 -0.65", "60 0.15", "61 0.15", "7 -0.57", "8 -0.57", "9 -0.36" } }, { 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 { 82, 10, -1 } }, { 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 { "12", "1 10 cation", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 1 18 20 22 23 25 rings", "6 10 12 13 14 15 16 rings", "6 17 18 19 20 21 24 rings", "6 22 23 26 27 28 29 rings", "6 32 33 34 35 36 37 rings" } } }, count { heavy-atom 38, 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 } } }