PC-Compounds ::= { { id { id cid 15818 }, 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 }, element { o, o, 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, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21 }, aid2 { 13, 52, 21, 53, 4, 6, 9, 22, 5, 11, 23, 7, 12, 24, 8, 15, 18, 10, 13, 19, 14, 17, 25, 10, 26, 27, 28, 29, 14, 30, 31, 16, 32, 33, 16, 34, 35, 36, 20, 37, 38, 39, 40, 21, 41, 42, 43, 44, 45, 46, 47, 48, 21, 49, 50, 51 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 9, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 11, bottom 5, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 12, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 15, bottom 8, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 13, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 14, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 16, bottom 7, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 17, bottom 20, below 51, 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 }, conformers { { x { { -51541, 10, -4 }, { 47125, 10, -4 }, { 2339, 10, -4 }, { -5992, 10, -4 }, { -19886, 10, -4 }, { 17006, 10, -4 }, { -27547, 10, -4 }, { 23443, 10, -4 }, { -5219, 10, -4 }, { -19645, 10, -4 }, { 1098, 10, -4 }, { -29964, 10, -4 }, { -40805, 10, -4 }, { 15474, 10, -4 }, { 25516, 10, -4 }, { -43544, 10, -4 }, { 38291, 10, -4 }, { 16927, 10, -4 }, { -3, 10, 0 }, { 40454, 10, -4 }, { 4647, 10, -3 }, { 3277, 10, -4 }, { -7129, 10, -4 }, { -18313, 10, -4 }, { 2308, 10, -3 }, { -5415, 10, -4 }, { 97, 10, -4 }, { -19251, 10, -4 }, { -24654, 10, -4 }, { -441, 10, -3 }, { 1148, 10, -4 }, { -27947, 10, -4 }, { -29868, 10, -4 }, { -39523, 10, -4 }, { 20184, 10, -4 }, { 15541, 10, -4 }, { 24382, 10, -4 }, { 21879, 10, -4 }, { -5084, 10, -3 }, { -47684, 10, -4 }, { 42257, 10, -4 }, { 39428, 10, -4 }, { 13351, 10, -4 }, { 26897, 10, -4 }, { 10559, 10, -4 }, { -35342, 10, -4 }, { -20729, 10, -4 }, { -36029, 10, -4 }, { 41969, 10, -4 }, { 45715, 10, -4 }, { 56753, 10, -4 }, { -54172, 10, -4 }, { 51192, 10, -4 } }, y { { -11049, 10, -4 }, { 442, 10, -4 }, { -438, 10, -3 }, { 7888, 10, -4 }, { 7264, 10, -4 }, { -4224, 10, -4 }, { -5618, 10, -4 }, { 9425, 10, -4 }, { -1778, 10, -3 }, { -17567, 10, -4 }, { 21123, 10, -4 }, { 18354, 10, -4 }, { -2745, 10, -4 }, { 2143, 10, -3 }, { -15545, 10, -4 }, { 12157, 10, -4 }, { 10438, 10, -4 }, { -629, 10, -3 }, { -7602, 10, -4 }, { -14697, 10, -4 }, { -1025, 10, -4 }, { -3251, 10, -4 }, { 7404, 10, -4 }, { 7418, 10, -4 }, { 10075, 10, -4 }, { -20467, 10, -4 }, { -25874, 10, -4 }, { -17096, 10, -4 }, { -26998, 10, -4 }, { 29511, 10, -4 }, { 22762, 10, -4 }, { 27383, 10, -4 }, { 21172, 10, -4 }, { -4103, 10, -4 }, { 30759, 10, -4 }, { 21679, 10, -4 }, { -15221, 10, -4 }, { -25383, 10, -4 }, { 13593, 10, -4 }, { 16985, 10, -4 }, { 19985, 10, -4 }, { 10545, 10, -4 }, { -16298, 10, -4 }, { -5336, 10, -4 }, { 906, 10, -4 }, { -16996, 10, -4 }, { -8068, 10, -4 }, { 436, 10, -4 }, { -17026, 10, -4 }, { -22437, 10, -4 }, { -619, 10, -4 }, { -8599, 10, -4 }, { 9074, 10, -4 } }, z { { -3292, 10, -4 }, { -16721, 10, -4 }, { -2108, 10, -4 }, { 2868, 10, -4 }, { -3563, 10, -4 }, { 3616, 10, -4 }, { 61, 10, -4 }, { -439, 10, -4 }, { -45, 10, -4 }, { -5433, 10, -4 }, { -339, 10, -4 }, { -635, 10, -4 }, { -7275, 10, -4 }, { 48, 10, -2 }, { -2806, 10, -4 }, { -4413, 10, -4 }, { 3447, 10, -4 }, { 18982, 10, -4 }, { 15233, 10, -4 }, { 601, 10, -4 }, { -2537, 10, -4 }, { -13029, 10, -4 }, { 13745, 10, -4 }, { -14481, 10, -4 }, { -11425, 10, -4 }, { 10559, 10, -4 }, { -5169, 10, -4 }, { -16394, 10, -4 }, { -2936, 10, -4 }, { 4076, 10, -4 }, { -11193, 10, -4 }, { -6488, 10, -4 }, { 9953, 10, -4 }, { -18088, 10, -4 }, { 1467, 10, -4 }, { 15756, 10, -4 }, { -13722, 10, -4 }, { 388, 10, -4 }, { 3634, 10, -4 }, { -13338, 10, -4 }, { -232, 10, -4 }, { 14342, 10, -4 }, { 21619, 10, -4 }, { 23371, 10, -4 }, { 24184, 10, -4 }, { 17074, 10, -4 }, { 21004, 10, -4 }, { 19576, 10, -4 }, { 11199, 10, -4 }, { -5122, 10, -4 }, { 1221, 10, -4 }, { 5734, 10, -4 }, { -18591, 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 "00003DCA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 751121, 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 { 40687, 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 17894909655001882371", "10498660 4 18336259050913663925", "10759866 29 17823133432698042840", "10967382 1 18411978074516911272", "11132069 177 18341323474738643920", "11471102 20 18412259558342045372", "12011746 2 18408881832904500605", "12236239 1 17967529052416460730", "12403259 226 18341322392660450017", "12403259 415 18272080604909255753", "12788726 201 18194679263716637401", "13134695 92 15554444128494276424", "13140716 1 17906445880918461048", "13221675 6 18408038528670669306", "13224815 77 18040148522138380928", "14790565 3 17980206279403625129", "15099037 51 18411696561154533525", "15163728 17 16083028717583535927", "15196674 1 18411415094435558325", "15309172 13 18343869917856753139", "15536298 74 18271801362993720536", "15848702 151 17489598835248873014", "1601671 61 18410573942302336340", "16752209 62 18339633452136173217", "16945 1 18265897049734213400", "17349148 13 17489870448949042863", "17804303 29 18413670218765096181", "18186145 218 18060425724458021330", "19591789 44 18339075986761127718", "19862831 5 18334857203700311276", "200 152 17989202651139712441", "20645477 70 18338792420135305020", "20871999 31 18408888420941194782", "21267235 1 18412269436482268958", "21452121 103 18200297927644058904", "221357 26 18412821387430529805", "221490 88 18265054806631565659", "23175994 123 17060341824769013048", "23402539 116 18342450409806379998", "23493267 7 18113620070965642747", "23559900 14 18201147832419742728", "2748010 2 18410002243479427497", "2871803 45 18261105274996994152", "296302 2 14923945656318336752", "3004659 81 18261111812786837110", "335352 9 18267863887041919716", "34934 24 18411129256230867944", "350125 39 18411702072062193965", "4214541 1 18411697664866377797", "4340502 62 16298393418089453697", "474 4 17241054309484699924", "4921388 177 16298398980214370969", "4990 188 18202284684614074260", "5104073 3 18411416189599342265", "633830 44 17676207991949583406", "69090 78 18343578564260082911", "7364860 26 18199742712441473104", "74978 22 18341325690736001203", "7832392 63 18340762736608944868", "9709674 26 18337105791131614835", "9981440 41 17325769678908701160" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42043, 10, -2 }, { 929, 10, -2 }, { 21, 10, -1 }, { 109, 10, -2 }, { 12, 10, -2 }, { 44, 10, -2 }, { -29, 10, -2 }, { -81, 10, -2 }, { 206, 10, -2 }, { 19, 10, -2 }, { 0, 10, 0 }, { -33, 10, -2 }, { -19, 10, -2 }, { 17, 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 { 890647, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2329, 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 { "6", "1 -0.68", "13 0.28", "2 -0.68", "21 0.28", "52 0.4", "53 0.4" } }, { 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 { 22, 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "5 5 7 12 13 16 rings", "6 3 4 5 7 9 10 rings", "6 3 4 6 8 11 14 rings", "6 6 8 15 17 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }