PC-Compounds ::= { { id { id cid 102146 }, 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, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22 }, aid2 { 7, 52, 23, 4, 5, 11, 24, 7, 9, 16, 6, 12, 25, 8, 10, 26, 13, 18, 15, 17, 19, 10, 27, 28, 29, 30, 13, 31, 32, 14, 20, 33, 34, 35, 15, 36, 37, 22, 38, 39, 40, 21, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 11, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 7, bottom 9, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 6, bottom 12, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 8, bottom 10, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 13, bottom 4, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 17, bottom 15, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 14, bottom 20, below 33, 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 }, conformers { { x { { -50643, 10, -4 }, { 57581, 10, -4 }, { -18353, 10, -4 }, { -26227, 10, -4 }, { -416, 10, -3 }, { 3797, 10, -4 }, { -40143, 10, -4 }, { 18571, 10, -4 }, { -18632, 10, -4 }, { -4123, 10, -4 }, { -2796, 10, -3 }, { 3407, 10, -4 }, { -41947, 10, -4 }, { 17335, 10, -4 }, { 25323, 10, -4 }, { -27839, 10, -4 }, { 26405, 10, -4 }, { -41435, 10, -4 }, { 18951, 10, -4 }, { 4441, 10, -4 }, { 41487, 10, -4 }, { 37752, 10, -4 }, { 46413, 10, -4 }, { -17218, 10, -4 }, { -4998, 10, -4 }, { 4583, 10, -4 }, { -18258, 10, -4 }, { -23792, 10, -4 }, { -4181, 10, -4 }, { 874, 10, -4 }, { -26022, 10, -4 }, { -27194, 10, -4 }, { -2031, 10, -4 }, { -48617, 10, -4 }, { -46385, 10, -4 }, { 16267, 10, -4 }, { 22691, 10, -4 }, { -3363, 10, -3 }, { -33067, 10, -4 }, { -18298, 10, -4 }, { 24187, 10, -4 }, { 23142, 10, -4 }, { -51375, 10, -4 }, { -34001, 10, -4 }, { -40587, 10, -4 }, { 12238, 10, -4 }, { 16074, 10, -4 }, { 29006, 10, -4 }, { 1009, 10, -3 }, { 9494, 10, -4 }, { -543, 10, -3 }, { -48962, 10, -4 }, { 46291, 10, -4 }, { 44527, 10, -4 }, { 42139, 10, -4 } }, y { { -10228, 10, -4 }, { 883, 10, -4 }, { 687, 10, -3 }, { -6212, 10, -4 }, { 6553, 10, -4 }, { -531, 10, -3 }, { -2276, 10, -4 }, { -649, 10, -3 }, { -17514, 10, -4 }, { -18678, 10, -4 }, { 17684, 10, -4 }, { 20003, 10, -4 }, { 12399, 10, -4 }, { 18729, 10, -4 }, { 7275, 10, -4 }, { -9925, 10, -4 }, { -16276, 10, -4 }, { -3198, 10, -4 }, { -11899, 10, -4 }, { 25257, 10, -4 }, { -15649, 10, -4 }, { 9544, 10, -4 }, { -1544, 10, -4 }, { 8286, 10, -4 }, { 4753, 10, -4 }, { -3024, 10, -4 }, { -15727, 10, -4 }, { -27089, 10, -4 }, { -22589, 10, -4 }, { -26263, 10, -4 }, { 27348, 10, -4 }, { 19154, 10, -4 }, { 27613, 10, -4 }, { 13094, 10, -4 }, { 18629, 10, -4 }, { 17127, 10, -4 }, { 28252, 10, -4 }, { -247, 10, -3 }, { -19505, 10, -4 }, { -10992, 10, -4 }, { -13945, 10, -4 }, { -26614, 10, -4 }, { 168, 10, -4 }, { 2834, 10, -4 }, { -13578, 10, -4 }, { -6381, 10, -4 }, { -22455, 10, -4 }, { -11176, 10, -4 }, { 34645, 10, -4 }, { 18228, 10, -4 }, { 27405, 10, -4 }, { -19471, 10, -4 }, { -22025, 10, -4 }, { -19168, 10, -4 }, { 19466, 10, -4 } }, z { { 991, 10, -4 }, { -9704, 10, -4 }, { -928, 10, -4 }, { 1405, 10, -4 }, { 4966, 10, -4 }, { -1408, 10, -4 }, { -4468, 10, -4 }, { 4068, 10, -4 }, { -572, 10, -3 }, { -729, 10, -4 }, { 3919, 10, -4 }, { 3471, 10, -4 }, { 236, 10, -4 }, { 9781, 10, -4 }, { 4005, 10, -4 }, { 16437, 10, -4 }, { -5169, 10, -4 }, { -19725, 10, -4 }, { 18549, 10, -4 }, { -10914, 10, -4 }, { -3319, 10, -4 }, { -566, 10, -4 }, { -5176, 10, -4 }, { -11771, 10, -4 }, { 15747, 10, -4 }, { -12144, 10, -4 }, { -16531, 10, -4 }, { -4323, 10, -4 }, { 9488, 10, -4 }, { -6858, 10, -4 }, { -84, 10, -3 }, { 14752, 10, -4 }, { 9228, 10, -4 }, { 8912, 10, -4 }, { -7615, 10, -4 }, { 20587, 10, -4 }, { 8727, 10, -4 }, { 21983, 10, -4 }, { 17489, 10, -4 }, { 21652, 10, -4 }, { -15679, 10, -4 }, { -3534, 10, -4 }, { -22912, 10, -4 }, { -25006, 10, -4 }, { -23125, 10, -4 }, { 25202, 10, -4 }, { 18998, 10, -4 }, { 22861, 10, -4 }, { -11135, 10, -4 }, { -17597, 10, -4 }, { -15105, 10, -4 }, { -1521, 10, -4 }, { -10824, 10, -4 }, { 6589, 10, -4 }, { -553, 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 "00018F0200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 829324, 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 { 35614, 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 { "10366900 7 17603583071328557083", "104564 63 18339359634996701361", "10498660 4 18040991813112965325", "10759866 29 17750509577381827960", "10967382 1 18412823611716972467", "12011746 2 18409726257686965445", "12236239 1 18040716948671165102", "12403259 415 18409721868557806533", "12553582 1 18341040874126995793", "12788726 201 18127411142155176609", "13140716 1 17906162206992347937", "13224815 77 18186799175385232131", "13544653 18 18342746191145145064", "13583140 156 17385719223278082467", "14790565 3 17620764877074413393", "15196674 1 18413108333704848040", "15536298 74 18201714089476642568", "15848702 151 17703516505986884958", "1601671 61 18412264999854840200", "16752209 62 18341603781178269017", "16945 1 18270958071723769912", "17349148 13 17632577175651854023", "17357779 13 18410000027334358013", "17804303 29 18344146994586551097", "18186145 218 18187636990861790403", "19591789 44 18339923710321049526", "19862831 5 18410008844780539634", "200 152 17989768895006008763", "20645477 70 18339073903675504928", "20775438 99 16693249162363606359", "20871999 31 18409448055274939020", "21033648 29 18339631313495810545", "21267235 1 18341622528657930743", "21285901 2 18339643317660020628", "221357 26 18343016692628191997", "221490 88 18267026239612430618", "22182313 1 18265027241600713780", "22393880 68 18338784672341136445", "23402539 116 18342455911664806422", "23419403 2 15143820550092250732", "23493267 7 18113057133807485082", "23559900 14 18059846303126022880", "2748010 2 18410283705518371913", "2871803 45 18334574620970152436", "296302 2 15864069866660713122", "3004659 81 18336270029736497238", "3286 77 16343410752630244722", "335352 9 18269837510529964989", "34934 24 18260829263366370704", "350125 39 18341055142821178209", "4340502 62 16588034471727612194", "474 4 17603876649712979412", "5104073 3 18341612590098126122", "7364860 26 18200027490163651384", "9709674 26 18267580380920282587", "9981440 41 17257367973722845200" } }, { 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 }, { 95, 10, -1 }, { 226, 10, -2 }, { 127, 10, -2 }, { 19, 10, -1 }, { 66, 10, -2 }, { 9, 10, -2 }, { -142, 10, -2 }, { -258, 10, -2 }, { 17, 10, -2 }, { -4, 10, -2 }, { -39, 10, -2 }, { -18, 10, -2 }, { 1, 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 { 986849, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2553, 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", "14 0.14", "15 -0.28", "2 -0.57", "21 0.06", "22 -0.14", "23 0.49", "52 0.4", "55 0.15", "7 0.28", "8 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 { 18, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "5 3 4 7 11 13 rings", "6 3 4 5 6 9 10 rings", "6 5 6 8 12 14 15 rings", "6 8 15 17 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }