PC-Compounds ::= { { id { id cid 66255 }, 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 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22 }, aid2 { 6, 46, 23, 4, 6, 8, 13, 5, 9, 24, 7, 14, 25, 11, 15, 10, 12, 26, 10, 27, 28, 11, 29, 30, 31, 32, 33, 34, 17, 18, 35, 19, 36, 37, 16, 38, 39, 20, 40, 41, 17, 42, 43, 22, 21, 44, 45, 47, 48, 49, 50, 51, 52, 23, 53, 54, 23, 55 }, order { single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 14, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 11, bottom 3, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 12, bottom 10, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 7, top 18, bottom 17, below 35, parity counterclockwise, 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 }, conformers { { x { { -45716, 10, -4 }, { 62375, 10, -4 }, { -21236, 10, -4 }, { -13214, 10, -4 }, { 1095, 10, -4 }, { -35257, 10, -4 }, { 858, 10, -3 }, { -14079, 10, -4 }, { -22446, 10, -4 }, { 632, 10, -4 }, { -36644, 10, -4 }, { 23139, 10, -4 }, { -22403, 10, -4 }, { 875, 10, -3 }, { -37044, 10, -4 }, { 22869, 10, -4 }, { 30431, 10, -4 }, { 30775, 10, -4 }, { -30006, 10, -4 }, { -5056, 10, -3 }, { 45741, 10, -4 }, { 43023, 10, -4 }, { 51196, 10, -4 }, { -123, 10, -2 }, { 856, 10, -4 }, { 9261, 10, -4 }, { -13949, 10, -4 }, { -19066, 10, -4 }, { -20459, 10, -4 }, { -21262, 10, -4 }, { 1207, 10, -4 }, { 5254, 10, -4 }, { -42844, 10, -4 }, { -41133, 10, -4 }, { 2264, 10, -3 }, { -27485, 10, -4 }, { -12604, 10, -4 }, { 3564, 10, -4 }, { 919, 10, -3 }, { -36543, 10, -4 }, { -29229, 10, -4 }, { 22319, 10, -4 }, { 2816, 10, -3 }, { 28985, 10, -4 }, { 27037, 10, -4 }, { -53829, 10, -4 }, { -38726, 10, -4 }, { -33505, 10, -4 }, { -23707, 10, -4 }, { -58896, 10, -4 }, { -51575, 10, -4 }, { -51952, 10, -4 }, { 50714, 10, -4 }, { 48078, 10, -4 }, { 47902, 10, -4 } }, y { { 7806, 10, -4 }, { 14, 10, -4 }, { 421, 10, -3 }, { -8831, 10, -4 }, { -7926, 10, -4 }, { -209, 10, -4 }, { 3581, 10, -4 }, { 15368, 10, -4 }, { -19598, 10, -4 }, { 16876, 10, -4 }, { -14689, 10, -4 }, { 5132, 10, -4 }, { 8524, 10, -4 }, { -21095, 10, -4 }, { 5, 10, -4 }, { -19959, 10, -4 }, { -8242, 10, -4 }, { 15792, 10, -4 }, { 21474, 10, -4 }, { -5527, 10, -4 }, { 15478, 10, -4 }, { -9914, 10, -4 }, { 173, 10, -3 }, { -10846, 10, -4 }, { -5781, 10, -4 }, { 744, 10, -4 }, { 12875, 10, -4 }, { 25074, 10, -4 }, { -29377, 10, -4 }, { -20683, 10, -4 }, { 21207, 10, -4 }, { 24183, 10, -4 }, { -15029, 10, -4 }, { -21774, 10, -4 }, { 8522, 10, -4 }, { 879, 10, -4 }, { 9804, 10, -4 }, { -2926, 10, -3 }, { -23788, 10, -4 }, { 10356, 10, -4 }, { -5655, 10, -4 }, { -18693, 10, -4 }, { -294, 10, -2 }, { 14247, 10, -4 }, { 25798, 10, -4 }, { 2487, 10, -4 }, { 20162, 10, -4 }, { 26164, 10, -4 }, { 28944, 10, -4 }, { -446, 10, -4 }, { -16283, 10, -4 }, { -3956, 10, -4 }, { 2268, 10, -3 }, { 18092, 10, -4 }, { -19599, 10, -4 } }, z { { -2404, 10, -4 }, { 9657, 10, -4 }, { -219, 10, -3 }, { -156, 10, -4 }, { -5557, 10, -4 }, { 3039, 10, -4 }, { 1787, 10, -4 }, { 5601, 10, -4 }, { -576, 10, -3 }, { 1315, 10, -4 }, { -2368, 10, -4 }, { -3581, 10, -4 }, { -17103, 10, -4 }, { -3727, 10, -4 }, { 1827, 10, -3 }, { -937, 10, -3 }, { -3615, 10, -4 }, { 4545, 10, -4 }, { -18225, 10, -4 }, { 22262, 10, -4 }, { 1995, 10, -4 }, { 735, 10, -4 }, { 4851, 10, -4 }, { 10624, 10, -4 }, { -1631, 10, -3 }, { 12407, 10, -4 }, { 16291, 10, -4 }, { 5055, 10, -4 }, { -1249, 10, -4 }, { -16598, 10, -4 }, { -8735, 10, -4 }, { 8052, 10, -4 }, { -11414, 10, -4 }, { 4604, 10, -4 }, { -14026, 10, -4 }, { -2309, 10, -3 }, { -21789, 10, -4 }, { -888, 10, -3 }, { 6904, 10, -4 }, { 21866, 10, -4 }, { 23435, 10, -4 }, { -20259, 10, -4 }, { -759, 10, -3 }, { 15273, 10, -4 }, { 2092, 10, -4 }, { -2948, 10, -4 }, { -24746, 10, -4 }, { -9019, 10, -4 }, { -23213, 10, -4 }, { 17335, 10, -4 }, { 20701, 10, -4 }, { 33028, 10, -4 }, { 858, 10, -3 }, { -8381, 10, -4 }, { 723, 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 "000102CF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 802028, 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 { 45765, 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 { "10 15 18261390074964291912", "10675989 125 16895656681351971956", "11132069 177 18411704296100678079", "11578080 2 17170944856672434406", "12403259 415 18411132550655868060", "12403814 3 18260267469123071005", "12507557 5 18410285913590569360", "12633257 1 18341900730864118363", "13140716 1 18198910403318281401", "13224815 77 18201999932466605254", "13583140 156 17603853486490115096", "13675066 3 18187368713945196430", "14341114 176 18412549791110695442", "14341114 328 17988652929522136616", "14790565 3 18126573551124679880", "15188451 53 16153709881291761611", "15196674 1 18342174505381237550", "15209294 21 17632307765169628363", "15788980 27 18113333115911316304", "16945 1 18199468774836662519", "17349148 13 18413100663494546616", "1813 80 17822870761314890765", "18186145 218 18272371971168970094", "18222031 100 12829483783847126088", "18785283 64 18191319370756295405", "18927931 339 17821730537360131035", "19489759 90 17023178310254293852", "200 152 17989196062696797567", "20645477 56 18410011030913703279", "21033648 29 18336811044558883720", "21267235 1 18341900731028038398", "21623110 236 18270683202559858097", "21637258 2 16371297743982647699", "21756936 100 16988848280407169643", "22182313 1 18336831866348623943", "23402539 116 18343010121312294630", "23557571 272 17749667394235117189", "23559900 14 18270956831259280814", "2748010 2 18265336105952441325", "34797466 226 14261069934618313424", "34934 24 18343015562867332839", "350125 39 18200029697966563495", "3545911 37 18341892983323339054", "3680242 22 18341614789781114986", "474 4 18202283623820546418", "5104073 3 18264775354642578266", "542803 24 16702305650498842338", "59755656 215 18341898450943561070", "633830 44 17274826899964089124", "9709674 26 18342179964322016510" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46159, 10, -2 }, { 1094, 10, -2 }, { 214, 10, -2 }, { 142, 10, -2 }, { 767, 10, -2 }, { 14, 10, -2 }, { -21, 10, -2 }, { -57, 10, -2 }, { -424, 10, -2 }, { -2, 10, -2 }, { 65, 10, -2 }, { -201, 10, -2 }, { -26, 10, -2 }, { 114, 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 { 983948, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2542, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.68", "12 0.14", "16 0.14", "17 -0.28", "2 -0.57", "21 0.06", "22 -0.14", "23 0.49", "46 0.4", "55 0.15", "6 0.28" } }, { 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 { 38, 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 { "9", "1 1 acceptor", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "5 3 4 6 9 11 rings", "6 12 17 18 21 22 23 rings", "6 3 4 5 7 8 10 rings", "6 5 7 12 14 16 17 rings" } } }, count { heavy-atom 23, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }