PC-Compounds ::= { { id { id cid 51634 }, 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 }, element { o, o, o, o, n, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 7, 28, 8, 29, 9, 30, 12, 33, 6, 10, 11, 7, 12, 16, 8, 17, 9, 18, 10, 19, 20, 21, 13, 22, 23, 24, 25, 14, 26, 27, 15, 31, 32, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 12, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 8, bottom 6, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 9, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 10, bottom 8, below 19, parity counterclockwise, 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 }, conformers { { x { { 30553, 10, -4 }, { 22673, 10, -4 }, { 5493, 10, -4 }, { 22211, 10, -4 }, { -3964, 10, -4 }, { 9444, 10, -4 }, { 17093, 10, -4 }, { 1778, 10, -3 }, { 4025, 10, -4 }, { -2993, 10, -4 }, { -13727, 10, -4 }, { 8944, 10, -4 }, { -27635, 10, -4 }, { -38045, 10, -4 }, { -51854, 10, -4 }, { 15328, 10, -4 }, { 12554, 10, -4 }, { 24963, 10, -4 }, { -2098, 10, -4 }, { -12488, 10, -4 }, { 2844, 10, -4 }, { -10978, 10, -4 }, { -14474, 10, -4 }, { 3508, 10, -4 }, { 4374, 10, -4 }, { -3052, 10, -3 }, { -28023, 10, -4 }, { 30293, 10, -4 }, { 22882, 10, -4 }, { -3406, 10, -4 }, { -35163, 10, -4 }, { -38462, 10, -4 }, { 26144, 10, -4 }, { -59143, 10, -4 }, { -51881, 10, -4 }, { -55165, 10, -4 } }, y { { -686, 10, -3 }, { 20017, 10, -4 }, { 31465, 10, -4 }, { -2993, 10, -3 }, { -4629, 10, -4 }, { -10157, 10, -4 }, { -2145, 10, -4 }, { 12749, 10, -4 }, { 183, 10, -2 }, { 9489, 10, -4 }, { -6562, 10, -4 }, { -25153, 10, -4 }, { -2288, 10, -4 }, { -4429, 10, -4 }, { 132, 10, -4 }, { -9392, 10, -4 }, { -3423, 10, -4 }, { 14449, 10, -4 }, { 19339, 10, -4 }, { 13925, 10, -4 }, { 9938, 10, -4 }, { -1222, 10, -4 }, { -17166, 10, -4 }, { -30804, 10, -4 }, { -27118, 10, -4 }, { -791, 10, -3 }, { 835, 10, -3 }, { -15724, 10, -4 }, { 29423, 10, -4 }, { 34797, 10, -4 }, { 1118, 10, -4 }, { -1504, 10, -3 }, { -28925, 10, -4 }, { -1547, 10, -4 }, { 10806, 10, -4 }, { -5414, 10, -4 } }, z { { 6222, 10, -4 }, { 13016, 10, -4 }, { -7261, 10, -4 }, { -1639, 10, -4 }, { -8366, 10, -4 }, { -5505, 10, -4 }, { 5259, 10, -4 }, { 1726, 10, -4 }, { -1926, 10, -4 }, { -12285, 10, -4 }, { 2351, 10, -4 }, { -223, 10, -3 }, { -2306, 10, -4 }, { 8689, 10, -4 }, { 4255, 10, -4 }, { -14777, 10, -4 }, { 15164, 10, -4 }, { -6392, 10, -4 }, { 7109, 10, -4 }, { -15403, 10, -4 }, { -21606, 10, -4 }, { 11516, 10, -4 }, { 4974, 10, -4 }, { -9873, 10, -4 }, { 751, 10, -3 }, { -11275, 10, -4 }, { -4809, 10, -4 }, { 10199, 10, -4 }, { 10552, 10, -4 }, { -9325, 10, -4 }, { 17696, 10, -4 }, { 11406, 10, -4 }, { -10475, 10, -4 }, { 12245, 10, -4 }, { 1829, 10, -4 }, { -4584, 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 "0000C9B200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 267619, 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 { 55856, 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 { "10219947 1 18409447016003525615", "10465860 228 18341905108000236881", "10493431 412 18123745628518549912", "10980938 120 18410291453939885309", "11471102 22 18410294692234606243", "12251169 10 18343862204100822675", "12346645 6 18337674216999585429", "12725867 57 18336839597368936223", "12824470 246 16881595138807726106", "13922767 16 18335140886875605617", "14252887 29 18261117348498418083", "14817 1 9860262841642733068", "15490181 8 17835521900580261854", "15501101 241 18335422352740304903", "15502708 68 18339920523439322727", "15775835 57 17702666708337638585", "16945 1 18271230664808326118", "20559304 39 18339372911172844053", "20645477 70 18261390075022385327", "20871998 22 18264772064666168623", "21524375 3 17842280551617476557", "23526113 38 17677348129388357875", "2748010 2 18192120812091371340", "31174 14 18340481171206065731", "54173680 148 17330274966014756182", "7364860 26 18343308058788134167", "81228 2 17684380459672442637" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28023, 10, -2 }, { 593, 10, -2 }, { 285, 10, -2 }, { 1, 10, 0 }, { 1016, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { -8, 10, -1 }, { -217, 10, -2 }, { -29, 10, -1 }, { 36, 10, -2 }, { -11, 10, -2 }, { 29, 10, -2 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 545972, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 168, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 19, 10, 9, 7, 15, 1, 14, 3, 18, 17, 11, 12, 13, 4, 16, 8, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.68", "10 0.27", "11 0.27", "12 0.28", "2 -0.68", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "33 0.4", "4 -0.68", "5 -0.81", "6 0.27", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 52, 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 { "11", "1 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 cation", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 15, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }