PC-Compounds ::= { { id { id cid 2963529 }, 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, o, o, o, 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 }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 2, 3, 8, 11, 13, 23, 29, 9, 9, 12, 13, 19, 27, 28, 14, 15, 16, 17, 18, 19, 30, 20, 31, 21, 32, 22, 33, 25, 26, 24, 24, 34, 23, 35, 23, 36, 37, 27, 38, 28, 39, 40, 41, 42, 43, 44 }, order { double, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, 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 { { 6097, 10, -4 }, { 3883, 10, -4 }, { 9708, 10, -4 }, { -2148, 10, -3 }, { -5001, 10, -4 }, { 54351, 10, -4 }, { 43115, 10, -4 }, { -7597, 10, -4 }, { 45238, 10, -4 }, { -51343, 10, -4 }, { 1905, 10, -3 }, { -6923, 10, -4 }, { -19691, 10, -4 }, { 26879, 10, -4 }, { 21033, 10, -4 }, { -2029, 10, -4 }, { -11171, 10, -4 }, { -30716, 10, -4 }, { 37071, 10, -4 }, { 31227, 10, -4 }, { -1384, 10, -4 }, { -10526, 10, -4 }, { -5632, 10, -4 }, { 39245, 10, -4 }, { -31162, 10, -4 }, { -40278, 10, -4 }, { -4168, 10, -3 }, { -50388, 10, -4 }, { 106, 10, -4 }, { 25029, 10, -4 }, { 14836, 10, -4 }, { 1205, 10, -4 }, { -14987, 10, -4 }, { 32902, 10, -4 }, { 2502, 10, -4 }, { -13849, 10, -4 }, { 47086, 10, -4 }, { -23704, 10, -4 }, { -40043, 10, -4 }, { -42633, 10, -4 }, { -5824, 10, -3 }, { -101, 10, -4 }, { 10554, 10, -4 }, { -6263, 10, -4 } }, y { { -21372, 10, -4 }, { -35577, 10, -4 }, { -16547, 10, -4 }, { -31055, 10, -4 }, { 43548, 10, -4 }, { 12599, 10, -4 }, { 15751, 10, -4 }, { -12164, 10, -4 }, { 9372, 10, -4 }, { 574, 10, -3 }, { -16564, 10, -4 }, { 2093, 10, -4 }, { -18929, 10, -4 }, { -562, 10, -3 }, { -23873, 10, -4 }, { 8608, 10, -4 }, { 9509, 10, -4 }, { -10334, 10, -4 }, { -1841, 10, -4 }, { -20095, 10, -4 }, { 22539, 10, -4 }, { 2344, 10, -3 }, { 29954, 10, -4 }, { -908, 10, -3 }, { -6884, 10, -4 }, { -5986, 10, -4 }, { 1173, 10, -4 }, { 2031, 10, -4 }, { 49561, 10, -4 }, { -59, 10, -4 }, { -32417, 10, -4 }, { 2961, 10, -4 }, { 4537, 10, -4 }, { -25719, 10, -4 }, { 2695, 10, -3 }, { 29162, 10, -4 }, { -6425, 10, -4 }, { -10257, 10, -4 }, { -8647, 10, -4 }, { 4264, 10, -4 }, { 5802, 10, -4 }, { 60403, 10, -4 }, { 46776, 10, -4 }, { 47419, 10, -4 } }, z { { 12357, 10, -4 }, { 10359, 10, -4 }, { 25561, 10, -4 }, { 2054, 10, -4 }, { 5185, 10, -4 }, { -9299, 10, -4 }, { 9295, 10, -4 }, { 6371, 10, -4 }, { -1301, 10, -4 }, { -12283, 10, -4 }, { 1258, 10, -4 }, { 6069, 10, -4 }, { 1689, 10, -4 }, { 4405, 10, -4 }, { -10302, 10, -4 }, { -5254, 10, -4 }, { 17092, 10, -4 }, { -3178, 10, -4 }, { -4334, 10, -4 }, { -19043, 10, -4 }, { -5551, 10, -4 }, { 16793, 10, -4 }, { 5472, 10, -4 }, { -16058, 10, -4 }, { -16506, 10, -4 }, { 5733, 10, -4 }, { -20561, 10, -4 }, { 683, 10, -4 }, { -6703, 10, -4 }, { 13551, 10, -4 }, { -12835, 10, -4 }, { -1396, 10, -3 }, { 25973, 10, -4 }, { -28183, 10, -4 }, { -14665, 10, -4 }, { 25411, 10, -4 }, { -23104, 10, -4 }, { -23613, 10, -4 }, { 16239, 10, -4 }, { -30918, 10, -4 }, { 7153, 10, -4 }, { -5187, 10, -4 }, { -8451, 10, -4 }, { -15352, 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 "002D384900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1035231, 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 { 55934, 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 { "104564 63 17981880848981861131", "10498660 4 18408043991769031266", "10675989 125 18046329852362160373", "10838868 49 17175966506612866440", "10871710 139 18195543501509831017", "10906281 52 18265912413344375736", "11112241 14 17200216333972686912", "11578080 2 14347516850235239620", "12035759 4 18192151486626135535", "12160290 23 17696459690553070961", "12788726 201 18267859489175022581", "13149001 5 18190744339291712867", "13642711 20 18191841548669124340", "13681431 1 18200018668485227141", "13911987 19 18260557752713780518", "140371 6 18340219599282124932", "14068700 675 17686014398255502330", "14251757 17 18115014234730611053", "14713325 29 16597325645651622181", "14790565 3 18196376905923374105", "14840074 17 17703800231663648053", "14955137 171 18266484107967139899", "15081414 286 18340497728442050977", "15210252 30 18334570222633874501", "15324884 4 17769101477732312354", "15664445 248 18339911684418240064", "17876694 64 17319820921015768498", "18785283 64 17975428111470069401", "19765921 60 17530961380301956243", "20600515 1 18268688641085315171", "20715895 44 17968082089105380597", "21285901 2 17774160085422533191", "2132832 1 17901368023037075018", "22907989 373 17840302221030339349", "23419403 2 17103998140082163035", "23558518 356 18047201756276780618", "23559900 14 18271527619295934856", "26353 1 18271792519793299413", "3298306 158 17473268051182935132", "34934 24 18411696603893599607", "394222 165 17168136798031942650", "46194498 28 18123176073126843983", "465052 167 12175331565605359151", "469060 322 17096392621053409633", "57307002 19 18054487365552902960", "70251023 43 18127975196073525919", "7226269 152 18261669363602117080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5505, 10, -1 }, { 861, 10, -2 }, { 458, 10, -2 }, { 181, 10, -2 }, { 96, 10, -2 }, { 513, 10, -2 }, { 5, 10, -2 }, { -72, 10, -2 }, { -423, 10, -2 }, { 34, 10, -2 }, { 46, 10, -2 }, { -14, 10, -2 }, { -47, 10, -2 }, { 16, 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 { 1182738, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3029, 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, 21, 36, 60, 22, 45, 54, 48, 12, 71, 52, 66, 51, 16, 3, 57, 67, 39, 49, 56, 2, 47, 17, 63, 37, 70, 11, 15, 53, 18, 35, 31, 64, 10, 25, 69, 7, 65, 28, 33, 4, 14, 29, 20, 58, 23, 34, 19, 5, 41, 59, 8, 43, 6, 68, 55, 26, 27, 40, 13, 61, 50, 9, 44, 32, 38, 42, 30, 46, 24, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.45", "10 -0.62", "11 -0.01", "12 0.2", "13 0.72", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.09", "19 0.13", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 0.16", "29 0.28", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.36", "6 -0.52", "7 -0.52", "8 -0.57", "9 0.91" } }, { 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 { 7, 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 { "11", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "6 10 18 25 26 27 28 rings", "6 11 14 15 19 20 24 rings", "6 12 16 17 21 22 23 rings" } } }, count { heavy-atom 29, 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 } } }