PC-Compounds ::= { { id { id cid 3884 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 7, 32, 9, 10, 6, 7, 9, 7, 8, 12, 11, 19, 20, 10, 13, 10, 14, 21, 15, 22, 16, 23, 17, 18, 16, 24, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, double, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 4746, 10, -4 }, { 6289, 10, -4 }, { -1907, 10, -3 }, { 6944, 10, -4 }, { -14605, 10, -4 }, { 21473, 10, -4 }, { -35, 10, -3 }, { -21283, 10, -4 }, { 452, 10, -4 }, { -13957, 10, -4 }, { 30271, 10, -4 }, { -21937, 10, -4 }, { -34771, 10, -4 }, { 40308, 10, -4 }, { -35403, 10, -4 }, { -41809, 10, -4 }, { 48807, 10, -4 }, { 43899, 10, -4 }, { 24019, 10, -4 }, { 2328, 10, -3 }, { 28303, 10, -4 }, { -1734, 10, -3 }, { -39912, 10, -4 }, { -40865, 10, -4 }, { -52267, 10, -4 }, { 48081, 10, -4 }, { 45646, 10, -4 }, { 59291, 10, -4 }, { 42406, 10, -4 }, { 54533, 10, -4 }, { 38143, 10, -4 }, { 14242, 10, -4 } }, y { { -20662, 10, -4 }, { 27023, 10, -4 }, { 27345, 10, -4 }, { 3206, 10, -4 }, { -8119, 10, -4 }, { 4148, 10, -4 }, { -8092, 10, -4 }, { 3835, 10, -4 }, { 16301, 10, -4 }, { 16526, 10, -4 }, { 4571, 10, -4 }, { -20077, 10, -4 }, { 3961, 10, -4 }, { -3827, 10, -4 }, { -20021, 10, -4 }, { -8013, 10, -4 }, { -2864, 10, -4 }, { -15241, 10, -4 }, { -3939, 10, -4 }, { 13232, 10, -4 }, { 12769, 10, -4 }, { -29699, 10, -4 }, { 1326, 10, -3 }, { -29385, 10, -4 }, { -7981, 10, -4 }, { -12089, 10, -4 }, { 5423, 10, -4 }, { -1208, 10, -4 }, { -12978, 10, -4 }, { -17713, 10, -4 }, { -24168, 10, -4 }, { -19978, 10, -4 } }, z { { -8127, 10, -4 }, { -434, 10, -3 }, { 2976, 10, -4 }, { -6432, 10, -4 }, { -1492, 10, -4 }, { -10164, 10, -4 }, { -5462, 10, -4 }, { 1447, 10, -4 }, { -3537, 10, -4 }, { 542, 10, -4 }, { 1936, 10, -4 }, { -522, 10, -4 }, { 5223, 10, -4 }, { 5127, 10, -4 }, { 3243, 10, -4 }, { 6112, 10, -4 }, { 1748, 10, -3 }, { -4012, 10, -4 }, { -17052, 10, -4 }, { -16054, 10, -4 }, { 8842, 10, -4 }, { -2667, 10, -4 }, { 7494, 10, -4 }, { 3927, 10, -4 }, { 9035, 10, -4 }, { 2333, 10, -3 }, { 23903, 10, -4 }, { 14805, 10, -4 }, { -14598, 10, -4 }, { -3019, 10, -4 }, { -1367, 10, -4 }, { -9978, 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 "00000F2C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 39013, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30477, 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 { "10062212 137 18336829788027882063", "10319926 262 18197201565719874522", "10967382 1 17836658783235256405", "11132069 177 18413390921088709287", "11680986 33 18052545361049120263", "12236239 1 17822298981188270700", "12251169 10 18342736338732787120", "12507560 40 18202276966995712458", "12553582 1 18338529632561195487", "12633257 1 17702363209106199170", "13140716 1 18268719475130124017", "13675066 3 18131067117565424350", "14178342 30 18197794214533351217", "14420673 8 17834108646762985610", "15209294 21 17702960123423561809", "15342168 16 14692566676038069160", "15375462 189 18040431122423033618", "15375462 478 18410293639767100327", "16945 1 18340223933199181629", "17780758 139 18045757037301325530", "17804303 29 18342183262624381716", "17977361 122 18187640318950229491", "1813 80 17530969072941363038", "18186145 218 10809340019051865358", "19784866 240 16660636324712619266", "200 152 15502368998839780816", "20510252 161 18272934882140878528", "21065199 12 18272080570755018442", "21267235 1 18337123327388567491", "21650355 55 18409441471190619328", "22182313 1 18124328116383195789", "2297311 6 18341906164841643342", "23227448 37 9583217453957601666", "2334 1 17908997839333481037", "23366157 5 17825955002662836268", "23402539 116 18342450444292855439", "23419403 2 15908494663598059701", "23463225 33 18265904725125647021", "23557571 272 18200041646533607876", "23559900 14 18199484185738399342", "24859131 72 18412262813632038534", "2748010 2 17978812116107583973", "3009799 131 18265592403936377511", "335352 9 18410017602825699989", "4072396 5 18411699885538556103", "43471831 8 18262234404999448562", "4990 188 12252177489584684410", "5104073 3 18124610918874306907", "58807428 26 18048040674905572953", "84936 31 16056057730822508999", "90316 7 18261955154646829540" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35282, 10, -2 }, { 831, 10, -2 }, { 248, 10, -2 }, { 1, 10, 0 }, { 624, 10, -2 }, { 92, 10, -2 }, { 21, 10, -2 }, { -38, 10, -1 }, { 336, 10, -2 }, { -133, 10, -2 }, { -23, 10, -2 }, { 94, 10, -2 }, { -11, 10, -2 }, { -4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 756426, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1948, 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 "2012.02.08" }, value ivec { 1, 10, 3, 11, 13, 4, 6, 7, 9, 2, 14, 12, 8, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.53", "10 0.48", "11 -0.29", "12 -0.15", "13 -0.15", "14 -0.28", "15 -0.15", "16 -0.15", "17 0.14", "18 0.14", "2 -0.57", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.57", "32 0.45", "4 -0.12", "5 0.03", "6 0.28", "7 0.05", "8 0.09", "9 0.56" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 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 donor", "1 2 acceptor", "1 3 acceptor", "3 14 17 18 hydrophobe", "6 4 5 7 8 9 10 rings", "6 5 8 12 13 15 16 rings" } } }, count { heavy-atom 18, 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 17 } } }