PC-Compounds ::= { { id { id cid 23380003 }, 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 }, element { o, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18 }, aid2 { 10, 12, 3, 4, 19, 20, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 39, 13, 14, 16, 40, 17, 41, 16, 17, 18, 42, 43, 44, 45, 46 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { -26555, 10, -4 }, { 34403, 10, -4 }, { 47688, 10, -4 }, { 22365, 10, -4 }, { 59811, 10, -4 }, { 9342, 10, -4 }, { 72851, 10, -4 }, { -2681, 10, -4 }, { 85005, 10, -4 }, { -15728, 10, -4 }, { 97994, 10, -4 }, { -38794, 10, -4 }, { -42029, 10, -4 }, { -48011, 10, -4 }, { -637, 10, -2 }, { -54481, 10, -4 }, { -60464, 10, -4 }, { -77015, 10, -4 }, { 32875, 10, -4 }, { 3502, 10, -3 }, { 47252, 10, -4 }, { 48974, 10, -4 }, { 21755, 10, -4 }, { 23752, 10, -4 }, { 60054, 10, -4 }, { 58839, 10, -4 }, { 7875, 10, -4 }, { 10033, 10, -4 }, { 73659, 10, -4 }, { 72704, 10, -4 }, { -1177, 10, -4 }, { -3538, 10, -4 }, { 84384, 10, -4 }, { 85098, 10, -4 }, { -15182, 10, -4 }, { -1695, 10, -3 }, { 98364, 10, -4 }, { 99073, 10, -4 }, { 106553, 10, -4 }, { -35258, 10, -4 }, { -45541, 10, -4 }, { -56907, 10, -4 }, { -67553, 10, -4 }, { -76516, 10, -4 }, { -84681, 10, -4 }, { -80291, 10, -4 } }, y { { -1035, 10, -3 }, { 3375, 10, -4 }, { -3334, 10, -4 }, { -6015, 10, -4 }, { 5839, 10, -4 }, { 1277, 10, -4 }, { -1579, 10, -4 }, { -8181, 10, -4 }, { 7446, 10, -4 }, { -1217, 10, -4 }, { 11, 10, -4 }, { -51, 10, -2 }, { 7925, 10, -4 }, { -12785, 10, -4 }, { 5582, 10, -4 }, { 13266, 10, -4 }, { -7445, 10, -4 }, { 11285, 10, -4 }, { 12008, 10, -4 }, { 7284, 10, -4 }, { -6844, 10, -4 }, { -1223, 10, -3 }, { -10083, 10, -4 }, { -14498, 10, -4 }, { 9629, 10, -4 }, { 1452, 10, -3 }, { 9647, 10, -4 }, { 5508, 10, -4 }, { -10378, 10, -4 }, { -5209, 10, -4 }, { -16749, 10, -4 }, { -12386, 10, -4 }, { 16141, 10, -4 }, { 11226, 10, -4 }, { 2512, 10, -4 }, { 7277, 10, -4 }, { -365, 10, -3 }, { -8554, 10, -4 }, { 6653, 10, -4 }, { 14141, 10, -4 }, { -22935, 10, -4 }, { 23411, 10, -4 }, { -13524, 10, -4 }, { 16207, 10, -4 }, { 3471, 10, -4 }, { 18607, 10, -4 } }, z { { 5873, 10, -4 }, { 1618, 10, -4 }, { -1985, 10, -4 }, { 573, 10, -4 }, { -229, 10, -4 }, { 398, 10, -3 }, { -3259, 10, -4 }, { 3232, 10, -4 }, { -1145, 10, -4 }, { 6907, 10, -4 }, { -3822, 10, -4 }, { 2613, 10, -4 }, { 6412, 10, -4 }, { -4498, 10, -4 }, { -401, 10, -3 }, { 3101, 10, -4 }, { -7808, 10, -4 }, { -7552, 10, -4 }, { -4977, 10, -4 }, { 11851, 10, -4 }, { -12369, 10, -4 }, { 4308, 10, -4 }, { -9592, 10, -4 }, { 7382, 10, -4 }, { 1006, 10, -3 }, { -6858, 10, -4 }, { -2952, 10, -4 }, { 14075, 10, -4 }, { 3241, 10, -4 }, { -13608, 10, -4 }, { 9918, 10, -4 }, { -6867, 10, -4 }, { -7792, 10, -4 }, { 9144, 10, -4 }, { 17202, 10, -4 }, { 58, 10, -4 }, { -14132, 10, -4 }, { 291, 10, -3 }, { -2266, 10, -4 }, { 12194, 10, -4 }, { -7487, 10, -4 }, { 6153, 10, -4 }, { -13366, 10, -4 }, { -17315, 10, -4 }, { -7946, 10, -4 }, { -94, 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 "0164C02300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 268243, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "10066227 49 16916517952400286326", "106641 1 9151169853528844110", "10968037 39 18272651247401934803", "11315181 36 18060422421923414153", "12091667 2 18411704300627806059", "13288520 33 11743836968038896267", "13533116 47 17386275516253579346", "13668630 136 14333408952003829437", "13885169 127 18272654524224871184", "13964095 4 18413107264242193050", "13968360 50 17346885520752552254", "14123256 10 14476963385123402164", "14251764 18 18259981570609626850", "14251764 46 18410856559639789574", "14344974 52 18341044212071088685", "14617042 71 14490772212846851294", "14729087 3 18040996236939816452", "15183329 4 18412544292956263080", "15461852 350 18342740762090471846", "155225 1 17967530139523663749", "15690457 1 12751235900532150476", "17093844 174 17748830739079755955", "18006028 8 16128658553014910152", "20281389 69 17530678797070253789", "20621476 8 17821728317415647678", "21095086 128 12463575071962750508", "21095123 145 15647065883931904611", "21150785 3 16845573115088661676", "21267235 1 9727635008094930154", "23035841 295 10663819684752967793", "23521765 1 18342459249228876602", "23559900 14 17917418866004951625", "246663 6 11312056556539653708", "28498 318 18408042893349335702", "33532 11 11455902343288182284", "33684 2 18342457041626242442", "4325135 7 18411418406108655340", "57583515 80 18409168822371357786", "59567204 34 18261671485501318533", "59682541 35 9079111155700106716", "5969126 39 15195571173512925777", "67123 10 17775566456001000776", "8209 1 18343585149246424026", "9953998 17 11530484428623120093" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36456, 10, -2 }, { 3036, 10, -2 }, { 114, 10, -2 }, { 81, 10, -2 }, { 5027, 10, -2 }, { 3, 10, -2 }, { -2, 10, -2 }, { 688, 10, -2 }, { -765, 10, -2 }, { -167, 10, -2 }, { -3, 10, -2 }, { -62, 10, -2 }, { 1, 10, -2 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 706351, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 223, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 2, 18, 11, 21, 25, 6, 23, 10, 16, 32, 9, 34, 7, 15, 31, 22, 38, 41, 42, 5, 33, 36, 29, 35, 24, 19, 12, 14, 26, 20, 8, 37, 3, 40, 13, 4, 39, 30, 28, 43, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.36", "10 0.28", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.14", "40 0.15", "41 0.15", "42 0.15", "43 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 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 { "3", "1 1 acceptor", "1 11 hydrophobe", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 18, 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 1 } } }