PC-Compounds ::= { { id { id cid 2771 }, 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 { f, o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 21, 5, 11, 12, 22, 23, 24, 6, 7, 10, 9, 25, 26, 8, 13, 11, 14, 12, 27, 28, 15, 16, 29, 30, 31, 32, 17, 33, 18, 34, 19, 35, 20, 36, 18, 37, 24, 21, 38, 21, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, triple, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 10, parity any, type tetrahedral } }, 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 { { -20573, 10, -4 }, { -1141, 10, -4 }, { -4589, 10, -3 }, { 66873, 10, -4 }, { -688, 10, -4 }, { -9383, 10, -4 }, { 13868, 10, -4 }, { 20974, 10, -4 }, { -23643, 10, -4 }, { -5969, 10, -4 }, { 11732, 10, -4 }, { -32381, 10, -4 }, { 20297, 10, -4 }, { 34662, 10, -4 }, { -11367, 10, -4 }, { -5499, 10, -4 }, { 3411, 10, -3 }, { 41254, 10, -4 }, { -16303, 10, -4 }, { -10436, 10, -4 }, { -15839, 10, -4 }, { -45656, 10, -4 }, { -5439, 10, -3 }, { 55387, 10, -4 }, { -9309, 10, -4 }, { -5229, 10, -4 }, { -22994, 10, -4 }, { -2832, 10, -3 }, { 10835, 10, -4 }, { 14542, 10, -4 }, { -32729, 10, -4 }, { -27859, 10, -4 }, { 14821, 10, -4 }, { 4004, 10, -3 }, { -11686, 10, -4 }, { -1226, 10, -4 }, { 39237, 10, -4 }, { -20451, 10, -4 }, { -10043, 10, -4 }, { -41964, 10, -4 }, { -39772, 10, -4 }, { -55844, 10, -4 }, { -50815, 10, -4 }, { -54802, 10, -4 }, { -64691, 10, -4 } }, y { { 50073, 10, -4 }, { -6063, 10, -4 }, { -22435, 10, -4 }, { -10534, 10, -4 }, { -2352, 10, -4 }, { -12115, 10, -4 }, { -336, 10, -3 }, { -8278, 10, -4 }, { -12495, 10, -4 }, { 1157, 10, -3 }, { -10954, 10, -4 }, { -22038, 10, -4 }, { -271, 10, -4 }, { -10245, 10, -4 }, { 16098, 10, -4 }, { 20026, 10, -4 }, { -216, 10, -3 }, { -7114, 10, -4 }, { 2911, 10, -3 }, { 33037, 10, -4 }, { 37579, 10, -4 }, { -26712, 10, -4 }, { -31365, 10, -4 }, { -9001, 10, -4 }, { -103, 10, -2 }, { -22236, 10, -4 }, { -1575, 10, -3 }, { -2593, 10, -4 }, { -21657, 10, -4 }, { -5528, 10, -4 }, { -18487, 10, -4 }, { -32044, 10, -4 }, { 3501, 10, -4 }, { -14142, 10, -4 }, { 10001, 10, -4 }, { 16946, 10, -4 }, { 249, 10, -4 }, { 32676, 10, -4 }, { 39649, 10, -4 }, { -18826, 10, -4 }, { -35834, 10, -4 }, { -28741, 10, -4 }, { -41724, 10, -4 }, { -28055, 10, -4 }, { -31188, 10, -4 } }, z { { -1688, 10, -4 }, { 16317, 10, -4 }, { -2846, 10, -4 }, { -4823, 10, -4 }, { 2173, 10, -4 }, { -5664, 10, -4 }, { -1353, 10, -4 }, { 951, 10, -3 }, { -198, 10, -4 }, { 1146, 10, -4 }, { 20762, 10, -4 }, { -832, 10, -3 }, { -1325, 10, -3 }, { 888, 10, -3 }, { -10883, 10, -4 }, { 12223, 10, -4 }, { -14028, 10, -4 }, { -3019, 10, -4 }, { -1184, 10, -3 }, { 11267, 10, -4 }, { -766, 10, -4 }, { 11153, 10, -4 }, { -1074, 10, -3 }, { -4013, 10, -4 }, { -1647, 10, -3 }, { -449, 10, -3 }, { 10229, 10, -4 }, { -233, 10, -4 }, { 22825, 10, -4 }, { 29827, 10, -4 }, { -18697, 10, -4 }, { -8459, 10, -4 }, { -21818, 10, -4 }, { 17472, 10, -4 }, { -19845, 10, -4 }, { 2172, 10, -3 }, { -23316, 10, -4 }, { -21222, 10, -4 }, { 19873, 10, -4 }, { 1778, 10, -3 }, { 12674, 10, -4 }, { 14684, 10, -4 }, { -10541, 10, -4 }, { -21178, 10, -4 }, { -7007, 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 "00000AD300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 682023, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30527, 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 { "10169797 241 16958442622192899283", "10764073 3 15119898312508227587", "10940486 97 17628637750017724247", "11101153 10 18263937682351049420", "11640471 11 17826233991264653040", "12553582 1 18337657733063530443", "12788726 201 18334007281165120362", "13134695 92 18193843875787345439", "13540713 5 17823970131420334002", "13583140 156 17630582567692695978", "13590594 115 18337964497334596921", "14068700 675 18334009532160038870", "14251757 5 18337101277474564421", "14347332 77 18411417276912545214", "14713325 29 18199754648165832838", "14955137 171 18193566781561907595", "15219462 58 17836882851705748722", "15842332 3 17679006107229472330", "16087824 20 18338235948264300989", "1813 80 18200883996931661119", "18222031 100 18270955873049238959", "200 152 18113338634944791782", "20600515 1 17845107335619566359", "20775438 99 17112394071477149391", "21033648 29 9582969982279872806", "21120745 212 18409174306992282429", "21285901 2 17917164848026774983", "21304303 172 18273219699277086217", "21426921 1 18339080393755957836", "22182313 1 17702075076909002744", "22849341 161 18269008646931153675", "23402539 116 18334020492589809530", "23557571 272 18341894078329165366", "23558518 356 18116441331998719418", "23598288 3 18194389014058248618", "266924 1 17968650510989814850", "283562 15 18334574629302046738", "4409770 3 18338513020287032117", "5486654 2 18195237820493475557", "59755656 520 18048879589408839148", "6442390 28 17624998040333777977", "70251023 43 18410859897288652586", "7164475 11 18335985285651149990", "77188 2 18268147737552692013" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4708, 10, -1 }, { 984, 10, -2 }, { 461, 10, -2 }, { 152, 10, -2 }, { 652, 10, -2 }, { 668, 10, -2 }, { 37, 10, -2 }, { -1223, 10, -2 }, { -27, 10, -1 }, { -772, 10, -2 }, { -15, 10, -2 }, { 7, 10, -2 }, { -15, 10, -2 }, { -34, 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 { 1015556, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2632, 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, 10, 11, 15, 6, 14, 12, 9, 7, 13, 5, 3, 2, 8, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.19", "10 -0.14", "11 0.42", "12 0.27", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.07", "19 -0.15", "2 -0.56", "20 -0.15", "21 0.19", "22 0.27", "23 0.27", "24 0.48", "3 -0.81", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.56", "5 0.57", "7 -0.14", "8 -0.14" } }, { 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 { 56, 10, -1 } }, { 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 2 acceptor", "1 3 cation", "1 4 acceptor", "5 2 5 7 8 11 rings", "6 10 15 16 19 20 21 rings", "6 7 8 13 14 17 18 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }