PC-Compounds ::= { { id { id cid 41226684 }, 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 }, element { s, o, o, o, o, n, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 23, 25, 25, 25, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 23, 24, 20, 29, 32, 30, 33, 26, 13, 15, 39, 14, 20, 42, 22, 24, 24, 26, 48, 11, 12, 15, 14, 34, 35, 13, 16, 17, 36, 37, 38, 18, 40, 19, 41, 19, 43, 44, 21, 22, 45, 46, 23, 47, 26, 27, 28, 30, 49, 29, 50, 31, 31, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -9883, 10, -4 }, { -5724, 10, -3 }, { 51222, 10, -4 }, { 57622, 10, -4 }, { 8053, 10, -4 }, { -11679, 10, -4 }, { -44195, 10, -4 }, { -15335, 10, -4 }, { 7093, 10, -4 }, { -30463, 10, -4 }, { -44734, 10, -4 }, { -197, 10, -2 }, { -8031, 10, -4 }, { -50933, 10, -4 }, { -25216, 10, -4 }, { -18765, 10, -4 }, { 4579, 10, -4 }, { -6218, 10, -4 }, { 5261, 10, -4 }, { -4796, 10, -3 }, { -39128, 10, -4 }, { -26782, 10, -4 }, { -2577, 10, -3 }, { -579, 10, -3 }, { 27673, 10, -4 }, { 13333, 10, -4 }, { 36018, 10, -4 }, { 32784, 10, -4 }, { 4624, 10, -3 }, { 49473, 10, -4 }, { 54584, 10, -4 }, { 42134, 10, -4 }, { 51752, 10, -4 }, { -46144, 10, -4 }, { -50398, 10, -4 }, { -50364, 10, -4 }, { -61511, 10, -4 }, { -29871, 10, -4 }, { -5282, 10, -4 }, { -27588, 10, -4 }, { 13521, 10, -4 }, { -36264, 10, -4 }, { -5433, 10, -4 }, { 14878, 10, -4 }, { -45139, 10, -4 }, { -36226, 10, -4 }, { -33333, 10, -4 }, { 12682, 10, -4 }, { 31622, 10, -4 }, { 2604, 10, -3 }, { 6507, 10, -3 }, { 47832, 10, -4 }, { 34228, 10, -4 }, { 38156, 10, -4 }, { 59656, 10, -4 }, { 48141, 10, -4 }, { 43973, 10, -4 } }, y { { 33683, 10, -4 }, { 13494, 10, -4 }, { 6498, 10, -4 }, { -7958, 10, -4 }, { 49, 10, -3 }, { -32402, 10, -4 }, { -1428, 10, -4 }, { 1758, 10, -3 }, { 16819, 10, -4 }, { -23021, 10, -4 }, { -19459, 10, -4 }, { -18029, 10, -4 }, { -24074, 10, -4 }, { -13437, 10, -4 }, { -31834, 10, -4 }, { -8921, 10, -4 }, { -21454, 10, -4 }, { -6204, 10, -4 }, { -12387, 10, -4 }, { 11225, 10, -4 }, { 22061, 10, -4 }, { 24789, 10, -4 }, { 33983, 10, -4 }, { 21433, 10, -4 }, { 4219, 10, -4 }, { 687, 10, -3 }, { -682, 10, -4 }, { 6632, 10, -4 }, { 4142, 10, -4 }, { -3174, 10, -4 }, { -76, 10, -3 }, { 11508, 10, -4 }, { -10202, 10, -4 }, { -12382, 10, -4 }, { -28461, 10, -4 }, { -20519, 10, -4 }, { -11217, 10, -4 }, { -37767, 10, -4 }, { -38106, 10, -4 }, { -3979, 10, -4 }, { -26272, 10, -4 }, { -2378, 10, -4 }, { 809, 10, -4 }, { -10219, 10, -4 }, { 31197, 10, -4 }, { 19348, 10, -4 }, { 40652, 10, -4 }, { 21722, 10, -4 }, { -2338, 10, -4 }, { 10088, 10, -4 }, { -2702, 10, -4 }, { 12931, 10, -4 }, { 4271, 10, -4 }, { 2132, 10, -3 }, { -14017, 10, -4 }, { -875, 10, -4 }, { -17901, 10, -4 } }, z { { 10397, 10, -4 }, { -864, 10, -4 }, { 22547, 10, -4 }, { -22492, 10, -4 }, { -17288, 10, -4 }, { -4627, 10, -4 }, { -12966, 10, -4 }, { -9077, 10, -4 }, { -314, 10, -4 }, { 2574, 10, -4 }, { 3929, 10, -4 }, { 10432, 10, -4 }, { 571, 10, -3 }, { -8811, 10, -4 }, { -6596, 10, -4 }, { 21143, 10, -4 }, { 11185, 10, -4 }, { 26718, 10, -4 }, { 21801, 10, -4 }, { -8585, 10, -4 }, { -14467, 10, -4 }, { -6286, 10, -4 }, { 3944, 10, -4 }, { -901, 10, -4 }, { -5357, 10, -4 }, { -8242, 10, -4 }, { -15404, 10, -4 }, { 7395, 10, -4 }, { 10102, 10, -4 }, { -12695, 10, -4 }, { 58, 10, -4 }, { 3234, 10, -3 }, { -35302, 10, -4 }, { 12185, 10, -4 }, { 6631, 10, -4 }, { -17149, 10, -4 }, { -7019, 10, -4 }, { -14343, 10, -4 }, { -9983, 10, -4 }, { 25104, 10, -4 }, { 7374, 10, -4 }, { -19242, 10, -4 }, { 34982, 10, -4 }, { 2636, 10, -3 }, { -15312, 10, -4 }, { -2469, 10, -3 }, { 7834, 10, -4 }, { 6601, 10, -4 }, { -25181, 10, -4 }, { 15117, 10, -4 }, { 2169, 10, -4 }, { 41583, 10, -4 }, { 34578, 10, -4 }, { 2953, 10, -3 }, { -41849, 10, -4 }, { -39767, 10, -4 }, { -34878, 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 "027511BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 779593, 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 { 60989, 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 18270103614267805271", "11578080 2 17916576695331555800", "11828532 37 17973716180830778807", "12422481 6 17461131332354772722", "12712778 12 18189597479764955513", "12788726 201 18261400013165232216", "13947920 75 18259704497821485112", "14415360 78 15694591308397905808", "14931854 50 18261946376450569519", "15297060 5 18270674269460217785", "15629462 23 16555673530252280896", "16752209 62 18114468933061234426", "22121540 332 17623325713344590857", "23419403 2 17487887028793855937", "23559900 14 18411142467619401252", "244849 19 17846776291929267234", "3027735 51 18340216206120824047", "3052486 1 18186793695302504656", "3383291 50 18339919416240301823", "508706 21 18270139932336699430", "6287921 2 17619055136929857001", "7226269 152 18334569170266452105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63957, 10, -2 }, { 1224, 10, -2 }, { 374, 10, -2 }, { 272, 10, -2 }, { 825, 10, -2 }, { 64, 10, -2 }, { 37, 10, -2 }, { -9, 10, -2 }, { -514, 10, -2 }, { -53, 10, -1 }, { 26, 10, -2 }, { 435, 10, -2 }, { -37, 10, -2 }, { 209, 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 { 1371818, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3572, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 82, 14, 45, 16, 55, 86, 60, 49, 96, 7, 40, 94, 65, 5, 47, 88, 37, 52, 26, 85, 17, 54, 51, 29, 79, 92, 46, 30, 15, 31, 73, 48, 2, 35, 59, 70, 87, 61, 19, 32, 25, 24, 57, 77, 13, 36, 75, 63, 56, 72, 84, 39, 74, 89, 6, 50, 22, 81, 53, 80, 62, 18, 78, 90, 11, 23, 43, 33, 83, 71, 38, 44, 66, 58, 41, 69, 10, 12, 20, 95, 21, 91, 34, 4, 67, 68, 76, 28, 9, 64, 27, 93, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.08", "10 -0.18", "11 0.18", "13 -0.15", "14 0.3", "15 -0.3", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.57", "21 0.24", "22 0.05", "23 -0.11", "24 0.44", "25 0.09", "26 0.54", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.08", "31 -0.15", "32 0.28", "33 0.28", "38 0.15", "39 0.27", "4 -0.36", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 0.03", "7 -0.73", "8 -0.57", "9 -0.49" } }, { 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "1 9 donor", "5 1 8 22 23 24 rings", "5 6 10 12 13 15 rings", "6 12 13 16 17 18 19 rings", "6 25 27 28 29 30 31 rings" } } }, count { heavy-atom 33, 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 6 } } }