PC-Compound ::= { id { id cid 3609289 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 22, 22, 22, 23, 23, 24, 24 }, aid2 { 21, 22, 21, 6, 7, 10, 8, 9, 11, 11, 18, 8, 25, 26, 9, 27, 28, 29, 30, 31, 32, 12, 13, 14, 15, 33, 16, 34, 17, 35, 20, 37, 20, 38, 19, 36, 19, 39, 21, 40, 23, 41, 42, 24, 43, 44, 45 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -55162, 10, -4 }, { -54931, 10, -4 }, { 35516, 10, -4 }, { 6903, 10, -4 }, { -15108, 10, -4 }, { 27232, 10, -4 }, { 28816, 10, -4 }, { 13148, 10, -4 }, { 15641, 10, -4 }, { 49359, 10, -4 }, { -6941, 10, -4 }, { 56547, 10, -4 }, { 5681, 10, -3 }, { -12385, 10, -4 }, { 70413, 10, -4 }, { 70676, 10, -4 }, { -26191, 10, -4 }, { -28479, 10, -4 }, { -34462, 10, -4 }, { 77477, 10, -4 }, { -48918, 10, -4 }, { -69475, 10, -4 }, { -7432, 10, -3 }, { -82168, 10, -4 }, { 2668, 10, -3 }, { 31579, 10, -4 }, { 26904, 10, -4 }, { 35121, 10, -4 }, { 1356, 10, -3 }, { 7192, 10, -4 }, { 1767, 10, -3 }, { 1089, 10, -3 }, { 51381, 10, -4 }, { 51824, 10, -4 }, { -6127, 10, -4 }, { -30317, 10, -4 }, { 75715, 10, -4 }, { 76178, 10, -4 }, { -34154, 10, -4 }, { 88273, 10, -4 }, { -73212, 10, -4 }, { -72922, 10, -4 }, { -71257, 10, -4 }, { -85369, 10, -4 }, { -85517, 10, -4 } }, y { { 2943, 10, -4 }, { -19197, 10, -4 }, { 604, 10, -4 }, { -246, 10, -3 }, { 6658, 10, -4 }, { 8518, 10, -4 }, { -8918, 10, -4 }, { 10434, 10, -4 }, { -13751, 10, -4 }, { 2092, 10, -4 }, { -394, 10, -3 }, { 5865, 10, -4 }, { -96, 10, -4 }, { -16439, 10, -4 }, { 7365, 10, -4 }, { 1404, 10, -4 }, { -18071, 10, -4 }, { 4692, 10, -4 }, { -7353, 10, -4 }, { 5135, 10, -4 }, { -8748, 10, -4 }, { 2833, 10, -4 }, { 16392, 10, -4 }, { 24039, 10, -4 }, { 3457, 10, -4 }, { 1846, 10, -3 }, { -4121, 10, -4 }, { -17717, 10, -4 }, { 16397, 10, -4 }, { 16023, 10, -4 }, { -19464, 10, -4 }, { -20492, 10, -4 }, { 7559, 10, -4 }, { -2886, 10, -4 }, { -24901, 10, -4 }, { -27747, 10, -4 }, { 10242, 10, -4 }, { -304, 10, -4 }, { 13566, 10, -4 }, { 6304, 10, -4 }, { -43, 10, -4 }, { -4494, 10, -4 }, { 20167, 10, -4 }, { 33812, 10, -4 }, { 20733, 10, -4 } }, z { { 2089, 10, -4 }, { -4208, 10, -4 }, { 43, 10, -4 }, { -408, 10, -4 }, { 2519, 10, -4 }, { -9052, 10, -4 }, { 89, 10, -2 }, { -3357, 10, -4 }, { 2776, 10, -4 }, { 268, 10, -4 }, { -616, 10, -4 }, { -11318, 10, -4 }, { 12092, 10, -4 }, { -4085, 10, -4 }, { -11092, 10, -4 }, { 12319, 10, -4 }, { -4341, 10, -4 }, { 2162, 10, -4 }, { -117, 10, -3 }, { 726, 10, -4 }, { -1338, 10, -4 }, { 2298, 10, -4 }, { 6233, 10, -4 }, { -1438, 10, -4 }, { -18769, 10, -4 }, { -10665, 10, -4 }, { 1858, 10, -3 }, { 1068, 10, -3 }, { 5841, 10, -4 }, { -10679, 10, -4 }, { -6369, 10, -4 }, { 10011, 10, -4 }, { -20739, 10, -4 }, { 21348, 10, -4 }, { -6762, 10, -4 }, { -7066, 10, -4 }, { -20124, 10, -4 }, { 21526, 10, -4 }, { 477, 10, -3 }, { 901, 10, -4 }, { -7599, 10, -4 }, { 968, 10, -3 }, { 15953, 10, -4 }, { 2005, 10, -4 }, { -11208, 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 "003712C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 864186, 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 { 35522, 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 18260832571324677617", "10299344 5 17967813872613629754", "106641 1 13118007720681197180", "10906281 52 18187657906857137034", "11315181 36 17274827986558958939", "12089408 11 18333448773088181534", "12236239 1 18333448772349872174", "12838862 33 18341316830456216681", "13073987 5 14562796725585154940", "13533116 47 13254530743098505702", "13685833 64 14490189410346142032", "14251764 18 18259703406852267083", "14251764 46 13901910011993133436", "14294032 229 18265059037186038461", "14428016 248 17749117698920010452", "14729087 3 18201718440737423313", "15183329 4 18343589537769544888", "15419008 47 17275101730310194688", "15461852 350 17489861662268790861", "155225 1 18341895140257531321", "1577012 14 18334853922245304234", "15849732 13 17275103954918266580", "16087824 20 18338517423062059741", "17093844 174 18201438104064196227", "18335252 114 15697994146197883144", "20554085 129 17632283554302545250", "21150785 3 13614518554750269233", "21267235 1 18338521948843785551", "21304253 13 18410574007006998973", "21521721 280 16660648488044066640", "22224240 67 15791733022507732195", "23522609 53 17677632975687575629", "23559900 14 17846492685862807402", "23576562 1 16987698243401788937", "3009799 131 17489871543981119480", "3178227 256 15574717993044065384", "328311 84 13767922412630688696", "335352 9 18413387653367800549", "34797466 226 17703796976864518012", "350125 39 18335419067043201421", "4073 2 18186809084207938371", "4340502 62 15430033262783288930", "5385378 56 18335138639912163899", "54039377 194 10303516326962239573", "5758199 1 18113337517910124610", "59567204 34 18343021061148652033", "59755656 215 17988931071984345886", "59755656 520 17095801117672796907" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46723, 10, -2 }, { 2467, 10, -2 }, { 17, 10, -1 }, { 97, 10, -2 }, { 825, 10, -2 }, { 2, 10, -2 }, { 4, 10, -2 }, { -1228, 10, -2 }, { 2, 10, 0 }, { 366, 10, -2 }, { -17, 10, -2 }, { -147, 10, -2 }, { -8, 10, -2 }, { -124, 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 { 987796, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2588, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 61, 11, 35, 4, 34, 2, 52, 13, 29, 57, 30, 50, 59, 51, 53, 23, 32, 41, 7, 5, 3, 33, 8, 16, 31, 60, 19, 27, 48, 25, 49, 45, 38, 26, 36, 6, 46, 58, 18, 54, 15, 55, 28, 24, 22, 44, 39, 20, 47, 56, 14, 17, 43, 21, 10, 37, 40, 42, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "35", "1 -0.43", "10 0.1", "11 0.41", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 0.09", "2 -0.57", "20 -0.15", "21 0.63", "22 0.42", "23 -0.29", "24 -0.3", "3 -0.84", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.62", "6 0.37", "7 0.37", "8 0.37", "9 0.37" } }, { 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 { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 2 acceptor", "1 24 hydrophobe", "1 3 cation", "3 4 5 11 cation", "6 10 12 13 15 16 20 rings", "6 3 4 6 7 8 9 rings", "6 5 11 14 17 18 19 rings" } } }, count { heavy-atom 24, 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 1 } }