PC-Compounds ::= { { id { id cid 65062514 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 9, 13, 15, 37, 15, 6, 7, 8, 9, 14, 9, 10, 20, 11, 21, 22, 12, 23, 24, 25, 26, 27, 15, 28, 29, 30, 31, 32, 14, 16, 17, 18, 33, 19, 34, 19, 35, 36 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 9, bottom 10, below 20, parity any, 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 }, conformers { { x { { -12196, 10, -4 }, { 40588, 10, -4 }, { 32624, 10, -4 }, { 17915, 10, -4 }, { -13506, 10, -4 }, { 67, 10, -2 }, { 2229, 10, -3 }, { 28843, 10, -4 }, { -6169, 10, -4 }, { 10602, 10, -4 }, { 29708, 10, -4 }, { 24295, 10, -4 }, { -25958, 10, -4 }, { -24892, 10, -4 }, { 34258, 10, -4 }, { -36909, 10, -4 }, { -35164, 10, -4 }, { -46935, 10, -4 }, { -46094, 10, -4 }, { 4718, 10, -4 }, { 28756, 10, -4 }, { 13762, 10, -4 }, { 33688, 10, -4 }, { 36699, 10, -4 }, { 20075, 10, -4 }, { 3002, 10, -4 }, { 10771, 10, -4 }, { 38664, 10, -4 }, { 23128, 10, -4 }, { 17799, 10, -4 }, { 19278, 10, -4 }, { 33064, 10, -4 }, { -37632, 10, -4 }, { -34607, 10, -4 }, { -55497, 10, -4 }, { -53989, 10, -4 }, { 43664, 10, -4 } }, y { { -9813, 10, -4 }, { 3028, 10, -3 }, { 26369, 10, -4 }, { -11359, 10, -4 }, { -4523, 10, -4 }, { -17119, 10, -4 }, { 1095, 10, -4 }, { -20962, 10, -4 }, { -10323, 10, -4 }, { -1707, 10, -3 }, { 9721, 10, -4 }, { -33957, 10, -4 }, { -1045, 10, -4 }, { 846, 10, -4 }, { 22788, 10, -4 }, { 3812, 10, -4 }, { 7847, 10, -4 }, { 10706, 10, -4 }, { 12709, 10, -4 }, { -2754, 10, -3 }, { -51, 10, -3 }, { 7118, 10, -4 }, { -23054, 10, -4 }, { -16935, 10, -4 }, { -22105, 10, -4 }, { -22654, 10, -4 }, { -7098, 10, -4 }, { 4641, 10, -4 }, { 11993, 10, -4 }, { -32255, 10, -4 }, { -40651, 10, -4 }, { -39444, 10, -4 }, { 2285, 10, -4 }, { 9469, 10, -4 }, { 14547, 10, -4 }, { 18095, 10, -4 }, { 38858, 10, -4 } }, z { { 13485, 10, -4 }, { 9972, 10, -4 }, { -10985, 10, -4 }, { 2589, 10, -4 }, { -11725, 10, -4 }, { -515, 10, -3 }, { -3569, 10, -4 }, { 3346, 10, -4 }, { -2515, 10, -4 }, { -20092, 10, -4 }, { 6597, 10, -4 }, { 9769, 10, -4 }, { 7916, 10, -4 }, { -5895, 10, -4 }, { 583, 10, -4 }, { 15242, 10, -4 }, { -12588, 10, -4 }, { 8377, 10, -4 }, { -5357, 10, -4 }, { -2465, 10, -4 }, { -12303, 10, -4 }, { -6981, 10, -4 }, { -6252, 10, -4 }, { 9843, 10, -4 }, { -22197, 10, -4 }, { -25728, 10, -4 }, { -24631, 10, -4 }, { 10318, 10, -4 }, { 15069, 10, -4 }, { 18425, 10, -4 }, { 2715, 10, -4 }, { 13405, 10, -4 }, { 25967, 10, -4 }, { -23315, 10, -4 }, { 1386, 10, -3 }, { -10527, 10, -4 }, { 6342, 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 "03E0C67200000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 360481, 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 { 35649, 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 { "10465860 71 14692568827858817377", "10498660 4 18059860622420432417", "11640471 11 18060128881966902342", "12633257 1 16733817730971169208", "12930653 34 18117564139502722410", "13134695 92 18119801413963729246", "13583140 156 18261396598782627283", "13675066 3 17458916929285557027", "13828863 39 16301497541600551156", "14142880 1 18051680337550749788", "14178342 30 17605006981472833411", "14251764 30 13552010176561672768", "14251764 38 18196652891705462377", "14251764 75 18197787797668192600", "15295992 7 17970633987295938625", "15342168 16 18272660043300161461", "1798214 55 18341897454036693128", "1813 80 17698732406815809414", "18186145 218 18339930303380763439", "18785283 64 18186521012503598426", "19765921 60 18200594825315397378", "19784866 34 18270115841775478216", "19786989 88 18272652316390141687", "20681677 76 18333450937213778011", "21033648 29 17458898250230109589", "21065201 7 16081659855334212475", "21475661 188 18043805399466680869", "21524375 3 18198340856733034102", "21756936 100 17901956562870038276", "21864079 5 17988375762561446745", "2255824 54 18270400486322209854", "22892500 29 18261670359728867062", "23175994 123 18046628897607265922", "23557571 272 17313399928213526185", "23559900 14 17313678031525273999", "283562 15 17762889266488621694", "31174 14 18189054205083239998", "3286 77 17970635086570462219", "394222 165 18343014519417120682", "474 4 18341608209337010867", "49207404 50 17968106351407218841", "495365 180 17968089764507557939", "56616090 278 18339094717382264726", "633830 44 18059025969157622451", "7970288 3 7925371635322185896", "9971528 1 17773592707458452110", "9981440 41 18192701457125105082" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37316, 10, -2 }, { 881, 10, -2 }, { 314, 10, -2 }, { 152, 10, -2 }, { 55, 10, -1 }, { 76, 10, -2 }, { 24, 10, -2 }, { 576, 10, -2 }, { -143, 10, -2 }, { -604, 10, -2 }, { -45, 10, -2 }, { 48, 10, -2 }, { -27, 10, -2 }, { 16, 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 { 766433, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2175, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 80, 54, 90, 74, 68, 38, 48, 30, 106, 105, 109, 102, 76, 110, 98, 66, 92, 2, 94, 52, 57, 95, 67, 82, 3, 33, 39, 73, 107, 21, 103, 47, 89, 24, 6, 75, 93, 22, 83, 36, 12, 84, 26, 46, 51, 101, 69, 62, 45, 34, 87, 111, 56, 96, 65, 72, 4, 100, 64, 55, 19, 71, 17, 44, 113, 1, 11, 63, 108, 60, 32, 16, 37, 28, 85, 10, 8, 15, 49, 23, 99, 88, 41, 7, 20, 104, 50, 13, 53, 25, 9, 91, 97, 18, 29, 31, 40, 70, 81, 43, 78, 35, 61, 58, 42, 79, 14, 59, 27, 112, 86, 77 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.08", "11 0.06", "13 0.04", "14 0.23", "15 0.66", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "4 -0.81", "5 -0.57", "6 0.45", "7 0.27", "8 0.27", "9 0.2" } }, { 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 { 6, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 15 anion", "5 1 5 9 13 14 rings", "6 13 14 16 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }