PC-Compounds ::= { { id { id cid 58065621 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20 }, aid2 { 10, 19, 40, 21, 41, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 12, 13, 11, 14, 15, 16, 32, 17, 33, 19, 34, 20, 35, 18, 36, 18, 37, 38, 21, 21, 39 }, order { double, 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, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -19253, 10, -4 }, { -69406, 10, -4 }, { -74725, 10, -4 }, { 14911, 10, -4 }, { 28744, 10, -4 }, { 3774, 10, -4 }, { 40215, 10, -4 }, { -10184, 10, -4 }, { 53916, 10, -4 }, { -21415, 10, -4 }, { -35507, 10, -4 }, { 60495, 10, -4 }, { 60009, 10, -4 }, { -46028, 10, -4 }, { -38177, 10, -4 }, { 73166, 10, -4 }, { 7268, 10, -3 }, { 79257, 10, -4 }, { -59218, 10, -4 }, { -51367, 10, -4 }, { -61888, 10, -4 }, { 13965, 10, -4 }, { 13847, 10, -4 }, { 29551, 10, -4 }, { 29763, 10, -4 }, { 4807, 10, -4 }, { 4896, 10, -4 }, { 39133, 10, -4 }, { 39446, 10, -4 }, { -11228, 10, -4 }, { -1116, 10, -3 }, { 55842, 10, -4 }, { 54976, 10, -4 }, { -4406, 10, -3 }, { -30326, 10, -4 }, { 78287, 10, -4 }, { 77422, 10, -4 }, { 89122, 10, -4 }, { -5331, 10, -3 }, { -65684, 10, -4 }, { -74637, 10, -4 } }, y { { 18993, 10, -4 }, { 1571, 10, -3 }, { -11573, 10, -4 }, { -7613, 10, -4 }, { -1024, 10, -4 }, { 2902, 10, -4 }, { -11167, 10, -4 }, { -3365, 10, -4 }, { -4925, 10, -4 }, { 6902, 10, -4 }, { 2056, 10, -4 }, { -895, 10, -4 }, { -3178, 10, -4 }, { 11209, 10, -4 }, { -11633, 10, -4 }, { 4881, 10, -4 }, { 26, 10, -2 }, { 663, 10, -3 }, { 6673, 10, -4 }, { -16169, 10, -4 }, { -7016, 10, -4 }, { -14377, 10, -4 }, { -13687, 10, -4 }, { 5964, 10, -4 }, { 4988, 10, -4 }, { 8934, 10, -4 }, { 9802, 10, -4 }, { -18529, 10, -4 }, { -16927, 10, -4 }, { -9996, 10, -4 }, { -9217, 10, -4 }, { -2186, 10, -4 }, { -6259, 10, -4 }, { 21901, 10, -4 }, { -19117, 10, -4 }, { 8024, 10, -4 }, { 3966, 10, -4 }, { 11131, 10, -4 }, { -26861, 10, -4 }, { 24695, 10, -4 }, { -21297, 10, -4 } }, z { { 79, 10, -4 }, { 733, 10, -4 }, { 333, 10, -4 }, { -707, 10, -4 }, { -566, 10, -4 }, { -234, 10, -4 }, { -1295, 10, -4 }, { -637, 10, -4 }, { -428, 10, -4 }, { -258, 10, -4 }, { -102, 10, -4 }, { -12049, 10, -4 }, { 11998, 10, -4 }, { 248, 10, -4 }, { -301, 10, -4 }, { -11244, 10, -4 }, { 12803, 10, -4 }, { 1182, 10, -4 }, { 397, 10, -4 }, { -149, 10, -4 }, { 199, 10, -4 }, { 7871, 10, -4 }, { -9774, 10, -4 }, { -8991, 10, -4 }, { 8561, 10, -4 }, { 8874, 10, -4 }, { -8693, 10, -4 }, { 6778, 10, -4 }, { -1061, 10, -3 }, { 8026, 10, -4 }, { -9851, 10, -4 }, { -21785, 10, -4 }, { 21123, 10, -4 }, { 403, 10, -4 }, { -597, 10, -4 }, { -20291, 10, -4 }, { 22478, 10, -4 }, { 1809, 10, -4 }, { -313, 10, -4 }, { 829, 10, -4 }, { 157, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037602D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 45378, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3045, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18273207626050281130", "10299344 5 18040997345310358714", "10319688 140 16199604459362025694", "10968037 39 18409167710460111655", "11315181 36 18131635582742059777", "11524674 6 16630525146234286455", "11638347 137 15719390612667959264", "11719270 70 18412261714780371990", "12091667 2 17967253092320085497", "12236239 1 17894912910159999867", "12516196 113 18202283602224481616", "12730499 353 17418096508349166790", "13533116 47 16877936106613781546", "13914758 101 14851878132416286756", "14123256 10 18410576193176227902", "14251764 18 18040716974103209350", "14251764 46 18113054939875768235", "14933364 13 17846780706860293760", "15183329 4 18334582338889441136", "15338160 23 16343435994559252289", "15419008 47 17774999085719903984", "15510794 2 17846500327142812222", "15716309 27 17822007601494911146", "15840311 113 18040719213179662700", "15849732 13 17632577162677469940", "17093844 174 18335420154518863625", "18335252 98 18343024388893478086", "20157964 124 16225767416054422866", "21095086 128 15267342924798124316", "21150785 3 17167861988917976987", "21267235 1 18410015477344369795", "22224240 67 17821727243626571986", "22896161 15 18411138047701985646", "23035841 295 18113617889380712347", "23559900 14 18341888606767761737", "28498 318 8070035471668347432", "335352 9 18411415099975646749", "34797466 226 17775290482772161332", "4073 2 18187372025275980466", "4325135 7 18334859424625697566", "4339292 15 14057298545056633761", "5758199 1 18260831488048913858", "59682541 35 18411979204531121586", "5969126 39 16515395261998331455", "67856867 119 18188778360729702524" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41456, 10, -2 }, { 2678, 10, -2 }, { 135, 10, -2 }, { 89, 10, -2 }, { 1326, 10, -2 }, { 11, 10, -2 }, { 3, 10, -2 }, { 128, 10, -2 }, { 8, 10, -1 }, { -219, 10, -2 }, { 0, 10, 0 }, { 193, 10, -2 }, { 1, 10, -2 }, { -15, 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 { 866974, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2339, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 93, 138, 83, 145, 46, 56, 124, 27, 41, 42, 9, 23, 37, 139, 104, 146, 39, 3, 97, 2, 13, 84, 117, 54, 109, 10, 6, 31, 144, 90, 4, 43, 98, 89, 38, 131, 5, 115, 106, 110, 105, 33, 116, 100, 28, 113, 65, 125, 45, 143, 62, 25, 118, 96, 103, 59, 24, 60, 40, 81, 48, 52, 58, 73, 88, 136, 20, 32, 49, 71, 55, 133, 51, 87, 128, 22, 119, 141, 99, 26, 67, 18, 91, 57, 77, 21, 29, 92, 72, 36, 95, 120, 134, 30, 80, 69, 129, 17, 102, 122, 35, 68, 15, 126, 50, 142, 64, 111, 123, 70, 34, 94, 44, 19, 61, 66, 75, 130, 76, 85, 101, 63, 12, 137, 14, 7, 82, 140, 16, 127, 47, 8, 78, 114, 108, 11, 74, 135, 53, 86, 79, 107, 112, 121, 132 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 0.42", "11 0.09", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 -0.15", "21 0.08", "3 -0.53", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.45", "41 0.45", "7 0.14", "8 0.06", "9 -0.14" } }, { 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 { 7, 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 donor", "5 4 5 6 7 8 hydrophobe", "6 11 14 15 19 20 21 rings", "6 9 12 13 16 17 18 rings" } } }, count { heavy-atom 21, 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 89 } } }