PC-Compounds ::= { { id { id cid 11245456 }, 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 { o, n, n, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 3, 6, 9, 7, 6, 13, 30, 28, 8, 8, 10, 29, 11, 12, 14, 15, 17, 31, 18, 32, 16, 19, 33, 20, 34, 22, 24, 21, 35, 21, 36, 23, 37, 23, 38, 39, 25, 40, 41, 26, 42, 27, 28, 27, 43, 44 }, order { double, single, single, single, double, single, single, single, triple, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, 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 { { -8576, 10, -4 }, { 11374, 10, -4 }, { 24804, 10, -4 }, { -75, 10, -2 }, { -60602, 10, -4 }, { 6419, 10, -4 }, { 27933, 10, -4 }, { 16591, 10, -4 }, { 4388, 10, -4 }, { 41685, 10, -4 }, { -7851, 10, -4 }, { 9756, 10, -4 }, { -14137, 10, -4 }, { 45484, 10, -4 }, { 51142, 10, -4 }, { -28657, 10, -4 }, { -14851, 10, -4 }, { 2755, 10, -4 }, { 5881, 10, -3 }, { 64467, 10, -4 }, { -9548, 10, -4 }, { -34958, 10, -4 }, { 68301, 10, -4 }, { -36283, 10, -4 }, { -48884, 10, -4 }, { -5021, 10, -3 }, { -56509, 10, -4 }, { -55344, 10, -4 }, { 16079, 10, -4 }, { -13238, 10, -4 }, { -11963, 10, -4 }, { 19259, 10, -4 }, { 38343, 10, -4 }, { 48443, 10, -4 }, { -24303, 10, -4 }, { 6873, 10, -4 }, { 61803, 10, -4 }, { 71859, 10, -4 }, { -14972, 10, -4 }, { -2931, 10, -3 }, { 78676, 10, -4 }, { -31583, 10, -4 }, { -56148, 10, -4 }, { -67374, 10, -4 } }, y { { 27048, 10, -4 }, { -9737, 10, -4 }, { -991, 10, -3 }, { 5231, 10, -4 }, { -7507, 10, -4 }, { 2605, 10, -4 }, { 2934, 10, -4 }, { 11243, 10, -4 }, { -21663, 10, -4 }, { 7038, 10, -4 }, { -21434, 10, -4 }, { -33584, 10, -4 }, { 16848, 10, -4 }, { 19776, 10, -4 }, { -1745, 10, -4 }, { 16482, 10, -4 }, { -33346, 10, -4 }, { -45496, 10, -4 }, { 23754, 10, -4 }, { 2234, 10, -4 }, { -45376, 10, -4 }, { 8227, 10, -4 }, { 14983, 10, -4 }, { 24375, 10, -4 }, { 7863, 10, -4 }, { 24009, 10, -4 }, { 15755, 10, -4 }, { -607, 10, -4 }, { 21923, 10, -4 }, { -2741, 10, -4 }, { -1268, 10, -3 }, { -33985, 10, -4 }, { 26796, 10, -4 }, { -1171, 10, -3 }, { -33301, 10, -4 }, { -54865, 10, -4 }, { 33671, 10, -4 }, { -4585, 10, -4 }, { -54659, 10, -4 }, { 2249, 10, -4 }, { 18079, 10, -4 }, { 30837, 10, -4 }, { 30141, 10, -4 }, { 15575, 10, -4 } }, z { { 8562, 10, -4 }, { 1351, 10, -4 }, { 854, 10, -4 }, { -3, 10, -4 }, { -23865, 10, -4 }, { -181, 10, -4 }, { -106, 10, -3 }, { -1778, 10, -4 }, { 3295, 10, -4 }, { -2176, 10, -4 }, { 9848, 10, -4 }, { -1381, 10, -4 }, { 4181, 10, -4 }, { 1994, 10, -4 }, { -7421, 10, -4 }, { 3436, 10, -4 }, { 11763, 10, -4 }, { 534, 10, -4 }, { 91, 10, -3 }, { -8504, 10, -4 }, { 7107, 10, -4 }, { -5876, 10, -4 }, { -4338, 10, -4 }, { 12047, 10, -4 }, { -6577, 10, -4 }, { 11347, 10, -4 }, { 2035, 10, -4 }, { -16105, 10, -4 }, { -3343, 10, -4 }, { -2461, 10, -4 }, { 14752, 10, -4 }, { -6638, 10, -4 }, { 6221, 10, -4 }, { -1083, 10, -3 }, { 17114, 10, -4 }, { -3103, 10, -4 }, { 4173, 10, -4 }, { -12607, 10, -4 }, { 8648, 10, -4 }, { -12988, 10, -4 }, { -5181, 10, -4 }, { 19415, 10, -4 }, { 18062, 10, -4 }, { 1616, 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 "00AB979000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 958833, 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 { 40598, 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 { "10090160 65 18334859372780374905", "10411042 1 17545609310541503226", "11135609 187 18335692829002388453", "11135926 11 18337104567298044245", "11991303 11 17894921766694307310", "12236239 1 18202563960262249844", "12597179 24 18342187648145083854", "12788726 201 17974004256950242594", "12977781 61 17844837891294827542", "13631057 29 18272082838687485853", "13692114 37 18271230695079455490", "13911987 19 18261384542730254557", "14190465 44 18268701892004188400", "14767858 380 18341041995530412749", "14787075 74 18272930514090832849", "14790565 3 18338520742216327872", "14931854 50 18268409361744273863", "15131766 46 14781265426461155678", "15629462 23 16772693034871670168", "15927050 60 18411422799924223394", "16993438 75 18261962967688395787", "17138139 8 18128514120512221455", "19427546 20 18045795743509608372", "20028762 73 18199743653303191614", "21033648 144 18040151786714504455", "21033650 10 17486808245127409248", "21049683 118 18264751281873188976", "21054139 6 18342733014222398125", "21236236 1 18338520845000156859", "21796203 349 17185632038270018387", "23559900 14 18341620335084930124", "335352 9 18410580557775435774", "4073 2 18338801230220965896", "4258327 124 17750811024268325676", "4409770 3 18264212589658126091", "4516262 110 18338519608899538137", "484989 97 18119246418727596319", "5171179 24 17628067120409108617", "5486654 2 18410294709261767297", "563151 97 18337107848595685589", "59755656 520 18334574651003307782", "6058803 2 17911793575623012755", "6669772 16 18340495452447468958", "6898599 12 18119262898522152668" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55043, 10, -2 }, { 1498, 10, -2 }, { 491, 10, -2 }, { 119, 10, -2 }, { 785, 10, -2 }, { 746, 10, -2 }, { 41, 10, -2 }, { -1366, 10, -2 }, { 558, 10, -2 }, { -157, 10, -2 }, { -183, 10, -2 }, { -203, 10, -2 }, { 8, 10, -2 }, { -88, 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 { 1224706, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2907, 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 { 4, 17, 1, 12, 9, 16, 13, 11, 18, 3, 2, 15, 14, 19, 7, 10, 8, 6, 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 { "44", "1 -0.57", "10 0.05", "11 -0.15", "12 -0.15", "13 0.54", "14 -0.15", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.59", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.07", "26 -0.15", "27 -0.15", "28 0.48", "29 0.15", "3 -0.71", "30 0.37", "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 -0.49", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.56", "6 -0.09", "7 0.23", "8 -0.15", "9 -0.02" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 2 3 6 7 8 rings", "6 10 14 15 19 20 23 rings", "6 16 22 24 25 26 27 rings", "6 9 11 12 17 18 21 rings" } } }, count { heavy-atom 28, 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 4 } } }