PC-Compound ::= { id { id cid 49786546 }, 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 }, element { s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24 }, aid2 { 7, 10, 15, 23, 9, 12, 26, 8, 14, 9, 14, 14, 18, 33, 8, 9, 11, 11, 13, 25, 15, 27, 28, 16, 17, 29, 30, 19, 31, 20, 32, 22, 34, 35, 21, 36, 21, 37, 38, 24, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -15185, 10, -4 }, { 20192, 10, -4 }, { 15003, 10, -4 }, { 8671, 10, -4 }, { 23308, 10, -4 }, { 31901, 10, -4 }, { -106, 10, -4 }, { -1842, 10, -4 }, { 12775, 10, -4 }, { -23934, 10, -4 }, { -1564, 10, -3 }, { 28096, 10, -4 }, { -38364, 10, -4 }, { 20648, 10, -4 }, { 27072, 10, -4 }, { -45589, 10, -4 }, { -45079, 10, -4 }, { 45329, 10, -4 }, { -5953, 10, -3 }, { -5902, 10, -3 }, { -66245, 10, -4 }, { 54699, 10, -4 }, { 19041, 10, -4 }, { 63798, 10, -4 }, { -19223, 10, -4 }, { 6828, 10, -4 }, { 3386, 10, -3 }, { 33384, 10, -4 }, { 21659, 10, -4 }, { 37139, 10, -4 }, { -40529, 10, -4 }, { -39675, 10, -4 }, { 29948, 10, -4 }, { 4718, 10, -3 }, { 47149, 10, -4 }, { -65157, 10, -4 }, { -64252, 10, -4 }, { -771, 10, -2 }, { 54152, 10, -4 }, { 13706, 10, -4 }, { 28944, 10, -4 }, { 13338, 10, -4 }, { 70379, 10, -4 }, { 64845, 10, -4 } }, y { { -9034, 10, -4 }, { -46438, 10, -4 }, { -19925, 10, -4 }, { 21446, 10, -4 }, { 226, 10, -3 }, { 23885, 10, -4 }, { -892, 10, -4 }, { 12872, 10, -4 }, { -6099, 10, -4 }, { 5579, 10, -4 }, { 16501, 10, -4 }, { -25701, 10, -4 }, { 5108, 10, -4 }, { 15387, 10, -4 }, { -40742, 10, -4 }, { 9831, 10, -4 }, { -68, 10, -4 }, { 19021, 10, -4 }, { 9376, 10, -4 }, { -523, 10, -4 }, { 4199, 10, -4 }, { 306, 10, -2 }, { -60542, 10, -4 }, { 33898, 10, -4 }, { 26677, 10, -4 }, { -25899, 10, -4 }, { -21417, 10, -4 }, { -23573, 10, -4 }, { -43055, 10, -4 }, { -4503, 10, -3 }, { 13877, 10, -4 }, { -3713, 10, -4 }, { 3379, 10, -3 }, { 1213, 10, -3 }, { 13561, 10, -4 }, { 13048, 10, -4 }, { -4532, 10, -4 }, { 3848, 10, -4 }, { 36548, 10, -4 }, { -64367, 10, -4 }, { -65186, 10, -4 }, { -63127, 10, -4 }, { 42376, 10, -4 }, { 28266, 10, -4 } }, z { { -1547, 10, -4 }, { 6214, 10, -4 }, { -2469, 10, -4 }, { 1676, 10, -4 }, { -18, 10, -3 }, { 2057, 10, -4 }, { -635, 10, -4 }, { 746, 10, -4 }, { -1086, 10, -4 }, { -121, 10, -4 }, { 103, 10, -3 }, { -2975, 10, -4 }, { -243, 10, -4 }, { 1133, 10, -4 }, { -4853, 10, -4 }, { 10714, 10, -4 }, { -11319, 10, -4 }, { 1643, 10, -4 }, { 10597, 10, -4 }, { -11437, 10, -4 }, { -478, 10, -4 }, { 292, 10, -3 }, { 4933, 10, -4 }, { -6317, 10, -4 }, { 2025, 10, -4 }, { -3049, 10, -4 }, { -11253, 10, -4 }, { 639, 10, -3 }, { -14108, 10, -4 }, { -5499, 10, -4 }, { 19448, 10, -4 }, { -20023, 10, -4 }, { 3017, 10, -4 }, { 9967, 10, -4 }, { -7692, 10, -4 }, { 1913, 10, -3 }, { -20069, 10, -4 }, { -572, 10, -4 }, { 12007, 10, -4 }, { 13675, 10, -4 }, { 4579, 10, -4 }, { -4041, 10, -4 }, { -4758, 10, -4 }, { -15524, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7AEB200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 638715, 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 { 40674, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "102385 1 18051415364203224924", "10411042 1 17905889536762533670", "10595046 47 18260550022511372437", "10906281 52 18342165627283514288", "11135926 11 18409738339266549357", "11719270 70 18411146809619912008", "11763715 3 17473519818219051670", "11991303 11 17986106310964580606", "12107183 9 17756416429194094825", "12236239 1 17822007606249197525", "12597179 24 18272647900968589418", "13533116 47 18260834821787222827", "13540713 5 17969215810643911433", "13631057 29 17972605390539242679", "13785724 45 17684640318169079599", "13911852 28 17906454686161242659", "13955234 65 18408886269226045738", "13968360 50 18412271610020336556", "14790565 3 18265893554021958516", "15042514 8 17402608550915288074", "15250474 111 18041295309252569087", "15927050 60 18335420119168193119", "1813 80 17973718366346257183", "18335252 98 18340485553328124739", "18681886 176 15719676450836200057", "19427546 62 18266740182512607684", "20505436 4 17967810514418501879", "20554085 129 17822585902326386168", "20645477 70 18341900727117712079", "21033648 29 17632300107918341781", "21054139 6 18116442431699712493", "21065198 48 18040714793014502465", "21796203 349 17831546010716259571", "23559900 14 17988343962386197031", "314194 84 18195519514138965227", "3421961 26 18265897036991989739", "345986 75 17751364104149004203", "4073 2 18412257308264706587", "4340502 62 16486984959927519960", "504843 32 18055636110242527574", "5104073 3 18041554854331312641", "5385378 56 18409162216632834144", "5758199 1 18261107422581544833", "621550 34 18343024410500151340", "6669772 16 18411417297769982430", "6679774 75 18272103695255313922", "6898599 12 17693085272446708868", "77188 2 17906733962167120558", "7970288 3 17978795932898698491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47196, 10, -2 }, { 1427, 10, -2 }, { 589, 10, -2 }, { 88, 10, -2 }, { 1028, 10, -2 }, { 1282, 10, -2 }, { -3, 10, -2 }, { -1255, 10, -2 }, { -83, 10, -2 }, { -14, 10, 0 }, { 87, 10, -2 }, { 89, 10, -2 }, { 1, 10, -2 }, { -85, 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 { 991215, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2675, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 39, 5, 8, 28, 23, 6, 21, 4, 41, 30, 32, 20, 19, 36, 34, 12, 24, 2, 17, 11, 29, 31, 3, 10, 37, 40, 14, 15, 16, 9, 35, 13, 25, 26, 38, 27, 18, 22, 7 } } } } }, 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 -0.08", "10 -0.01", "11 -0.15", "12 0.37", "13 0.05", "14 0.72", "15 0.28", "16 -0.15", "17 -0.15", "18 0.51", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.29", "23 0.28", "24 -0.3", "25 0.15", "26 0.4", "3 -0.87", "31 0.15", "32 0.15", "33 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "43 0.15", "44 0.15", "5 -0.62", "6 -0.87", "7 0.04", "8 0.26", "9 0.41" } }, { 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 { 8, 10, 0 } }, { 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 { "8", "1 2 acceptor", "1 24 hydrophobe", "1 3 donor", "1 6 donor", "4 4 5 6 14 cation", "5 1 7 8 10 11 rings", "6 13 16 17 19 20 21 rings", "6 4 5 7 8 9 14 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 6 } }