PC-Compounds ::= { { id { id cid 60193984 }, 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, 62, 63, 64 }, element { f, o, o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 16, 17, 17, 17, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 31, 18, 20, 57, 28, 34, 9, 10, 17, 11, 13, 18, 14, 19, 45, 9, 10, 11, 12, 35, 36, 37, 38, 39, 40, 14, 15, 14, 20, 41, 19, 24, 18, 21, 22, 42, 25, 43, 44, 26, 46, 47, 23, 48, 49, 23, 50, 51, 52, 53, 27, 54, 29, 30, 28, 55, 28, 56, 31, 58, 32, 59, 33, 33, 60, 61, 62, 63, 64 }, order { 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 14, bottom 20, below 41, parity clockwise, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -6146, 10, -3 }, { 35538, 10, -4 }, { 48532, 10, -4 }, { 1934, 10, -3 }, { -18611, 10, -4 }, { 20146, 10, -4 }, { 32098, 10, -4 }, { 1133, 10, -4 }, { -5689, 10, -4 }, { -13105, 10, -4 }, { 643, 10, -3 }, { 1171, 10, -3 }, { 30587, 10, -4 }, { 24835, 10, -4 }, { 10846, 10, -4 }, { 13139, 10, -4 }, { -28363, 10, -4 }, { 23958, 10, -4 }, { 23847, 10, -4 }, { 35739, 10, -4 }, { 17717, 10, -4 }, { 7874, 10, -4 }, { 6727, 10, -4 }, { 648, 10, -4 }, { -41655, 10, -4 }, { 27007, 10, -4 }, { 3683, 10, -4 }, { 16666, 10, -4 }, { -45479, 10, -4 }, { -50143, 10, -4 }, { -57792, 10, -4 }, { -62455, 10, -4 }, { -66281, 10, -4 }, { 32834, 10, -4 }, { -2589, 10, -4 }, { -4809, 10, -4 }, { -15221, 10, -4 }, { -1602, 10, -3 }, { 6996, 10, -4 }, { -35, 10, -3 }, { 38931, 10, -4 }, { 4994, 10, -4 }, { -30041, 10, -4 }, { -25056, 10, -4 }, { 42078, 10, -4 }, { 36872, 10, -4 }, { 29094, 10, -4 }, { 27856, 10, -4 }, { 16525, 10, -4 }, { -1634, 10, -4 }, { 15194, 10, -4 }, { 9267, 10, -4 }, { -2966, 10, -4 }, { -9557, 10, -4 }, { 37317, 10, -4 }, { -426, 10, -3 }, { 51654, 10, -4 }, { -3898, 10, -3 }, { -47278, 10, -4 }, { -69064, 10, -4 }, { -75866, 10, -4 }, { 33142, 10, -4 }, { 39572, 10, -4 }, { 3613, 10, -3 } }, y { { -20006, 10, -4 }, { 34423, 10, -4 }, { 6508, 10, -4 }, { -60823, 10, -4 }, { 8367, 10, -4 }, { 2063, 10, -3 }, { -14566, 10, -4 }, { 5101, 10, -4 }, { 678, 10, -3 }, { 1558, 10, -4 }, { 18031, 10, -4 }, { -6278, 10, -4 }, { 10574, 10, -4 }, { -2994, 10, -4 }, { -20224, 10, -4 }, { 43195, 10, -4 }, { -381, 10, -4 }, { 32492, 10, -4 }, { -25217, 10, -4 }, { 12478, 10, -4 }, { 56968, 10, -4 }, { 50548, 10, -4 }, { 63145, 10, -4 }, { -29305, 10, -4 }, { 89, 10, -4 }, { -38776, 10, -4 }, { -42888, 10, -4 }, { -47541, 10, -4 }, { -10386, 10, -4 }, { 11005, 10, -4 }, { -9949, 10, -4 }, { 11445, 10, -4 }, { 969, 10, -4 }, { -64974, 10, -4 }, { 15602, 10, -4 }, { -1887, 10, -4 }, { -9125, 10, -4 }, { 6256, 10, -4 }, { 16931, 10, -4 }, { 26271, 10, -4 }, { 11844, 10, -4 }, { 39297, 10, -4 }, { 2973, 10, -4 }, { -10807, 10, -4 }, { -15227, 10, -4 }, { 23121, 10, -4 }, { 7992, 10, -4 }, { 59916, 10, -4 }, { 58616, 10, -4 }, { 47187, 10, -4 }, { 51489, 10, -4 }, { 72606, 10, -4 }, { 64163, 10, -4 }, { -26024, 10, -4 }, { -41756, 10, -4 }, { -49817, 10, -4 }, { 7871, 10, -4 }, { -1896, 10, -3 }, { 1923, 10, -3 }, { 19945, 10, -4 }, { 1309, 10, -4 }, { -7581, 10, -3 }, { -60513, 10, -4 }, { -6313, 10, -3 } }, z { { -17305, 10, -4 }, { 8438, 10, -4 }, { -20658, 10, -4 }, { 626, 10, -3 }, { 6448, 10, -4 }, { -2147, 10, -4 }, { -3014, 10, -4 }, { -446, 10, -4 }, { 13389, 10, -4 }, { -5442, 10, -4 }, { -7046, 10, -4 }, { -869, 10, -4 }, { -5432, 10, -4 }, { -3277, 10, -4 }, { 154, 10, -3 }, { 6544, 10, -4 }, { 12721, 10, -4 }, { 4424, 10, -4 }, { -62, 10, -4 }, { -19684, 10, -4 }, { 11778, 10, -4 }, { -5955, 10, -4 }, { 2881, 10, -4 }, { 5082, 10, -4 }, { 5667, 10, -4 }, { 1438, 10, -4 }, { 6616, 10, -4 }, { 4776, 10, -4 }, { -2712, 10, -4 }, { 7504, 10, -4 }, { -9252, 10, -4 }, { 963, 10, -4 }, { -7414, 10, -4 }, { 4244, 10, -4 }, { 19094, 10, -4 }, { 20078, 10, -4 }, { -6515, 10, -4 }, { -14915, 10, -4 }, { -17942, 10, -4 }, { -4952, 10, -4 }, { 1583, 10, -4 }, { 12842, 10, -4 }, { 23056, 10, -4 }, { 13697, 10, -4 }, { -4482, 10, -4 }, { -22018, 10, -4 }, { -27151, 10, -4 }, { 8831, 10, -4 }, { 2252, 10, -3 }, { -10157, 10, -4 }, { -14064, 10, -4 }, { -1959, 10, -4 }, { 7896, 10, -4 }, { 6679, 10, -4 }, { -13, 10, -4 }, { 9287, 10, -4 }, { -29765, 10, -4 }, { -4234, 10, -4 }, { 14006, 10, -4 }, { 2392, 10, -4 }, { -12509, 10, -4 }, { 5788, 10, -4 }, { 11638, 10, -4 }, { -6038, 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 "03967CC000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 996716, 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 { 66156, 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 { "10050765 1 17257369073630468808", "10074138 170 17189784262069316945", "10411042 1 17905327329885992491", "10930396 42 18339346553840043392", "10940486 97 17183638593866279086", "10985338 1 18128233766300228311", "10985338 8 17168146801053149173", "11582403 64 17535161639489889889", "12202916 173 18130240328419649500", "12608794 3 17904167637429399676", "13140716 1 18337122207035210018", "1361 2 18121776390624916077", "13911987 19 18117586044326100924", "14415360 78 18192989546341616524", "14725015 67 18341612587006347088", "15324884 4 17683262604197732425", "15484559 13 18341335569150583886", "15968369 26 18193531537397646939", "16728300 4 17536269792951101304", "18681886 176 18342171146437828602", "19319366 153 18054496178893937231", "19427546 62 18050282867273354233", "20642791 105 16899048167616690112", "20775438 99 17768244974552109476", "21133410 171 16888030568050454963", "22393880 68 18342463694330202223", "23559900 14 18339643446889301961", "23845131 108 17978501271764974113", "24771293 8 18202568397675649248", "283562 15 18195268650006044700", "3886686 26 17980181309249406272", "4015057 19 18262521386698934155", "4409770 3 16968847356676343331", "44280117 145 17403175899132550750", "463206 1 18190750722004063707", "57527358 35 15696900055140711184", "6058803 2 18131067152700362867", "6695519 79 17907317781614281395", "6700243 42 17195745359181355806", "9777508 108 17690565607715972880", "9981440 41 17904759230872854177" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65988, 10, -2 }, { 1078, 10, -2 }, { 99, 10, -1 }, { 124, 10, -2 }, { 218, 10, -1 }, { 616, 10, -2 }, { 36, 10, -2 }, { -1117, 10, -2 }, { 332, 10, -2 }, { -1201, 10, -2 }, { -273, 10, -2 }, { -9, 10, -2 }, { 43, 10, -2 }, { -23, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1449846, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3616, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 13, 18, 17, 39, 37, 36, 26, 4, 20, 9, 7, 14, 27, 34, 23, 11, 15, 22, 3, 28, 10, 16, 24, 5, 38, 29, 32, 35, 6, 21, 25, 31, 19, 30, 12, 33, 8, 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 { "39", "1 -0.19", "10 0.21", "11 0.3", "12 -0.16", "13 0.48", "14 -0.33", "16 0.05", "17 0.41", "18 0.58", "19 -0.15", "2 -0.57", "20 0.28", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.19", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.36", "45 0.27", "5 -0.69", "54 0.15", "55 0.15", "56 0.15", "57 0.4", "58 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "7 0.03", "8 0.16", "9 0.21" } }, { 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 { 8, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "4 16 21 22 23 rings", "4 5 8 9 10 rings", "5 7 12 14 15 19 rings", "6 15 19 24 26 27 28 rings", "6 25 29 30 31 32 33 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 34, 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 1 } } }