PC-Compounds ::= { { id { id cid 44153187 }, 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, 46 }, element { s, s, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 30, 31 }, aid2 { 5, 7, 8, 26, 6, 9, 10, 27, 22, 43, 23, 44, 45, 46, 16, 17, 34, 14, 18, 22, 15, 19, 23, 20, 24, 21, 25, 18, 28, 19, 29, 32, 33, 26, 35, 27, 36, 30, 31, 28, 37, 29, 38, 30, 31, 39, 40, 41, 42 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, 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, 45, 46 }, conformers { { x { { -69868, 10, -4 }, { 69864, 10, -4 }, { -21755, 10, -4 }, { 21757, 10, -4 }, { -69421, 10, -4 }, { 6941, 10, -3 }, { -71705, 10, -4 }, { -7916, 10, -3 }, { 71704, 10, -4 }, { 79157, 10, -4 }, { 12, 10, -4 }, { -28318, 10, -4 }, { 2832, 10, -3 }, { -3847, 10, -3 }, { 3847, 10, -3 }, { -12854, 10, -4 }, { 12857, 10, -4 }, { -15563, 10, -4 }, { 15565, 10, -4 }, { -51225, 10, -4 }, { 51223, 10, -4 }, { -31224, 10, -4 }, { 31225, 10, -4 }, { -35566, 10, -4 }, { 35565, 10, -4 }, { -53936, 10, -4 }, { 53934, 10, -4 }, { -22837, 10, -4 }, { 22838, 10, -4 }, { -43954, 10, -4 }, { 43955, 10, -4 }, { -7798, 10, -4 }, { 7802, 10, -4 }, { 5, 10, -4 }, { -58995, 10, -4 }, { 58991, 10, -4 }, { -43213, 10, -4 }, { 43211, 10, -4 }, { -20841, 10, -4 }, { 20844, 10, -4 }, { -45987, 10, -4 }, { 45986, 10, -4 }, { -25621, 10, -4 }, { 25622, 10, -4 }, { -77798, 10, -4 }, { 77783, 10, -4 } }, y { { 14834, 10, -4 }, { 14838, 10, -4 }, { 16034, 10, -4 }, { 16021, 10, -4 }, { 23766, 10, -4 }, { 23777, 10, -4 }, { 2411, 10, -3 }, { 3839, 10, -4 }, { 24109, 10, -4 }, { 3847, 10, -4 }, { -27284, 10, -4 }, { -3448, 10, -4 }, { -3453, 10, -4 }, { -10336, 10, -4 }, { -10336, 10, -4 }, { -21618, 10, -4 }, { -21624, 10, -4 }, { -9225, 10, -4 }, { -9234, 10, -4 }, { -4559, 10, -4 }, { -4556, 10, -4 }, { 9014, 10, -4 }, { 9007, 10, -4 }, { -228, 10, -2 }, { -22797, 10, -4 }, { 783, 10, -3 }, { 783, 10, -3 }, { -28392, 10, -4 }, { -28393, 10, -4 }, { 14603, 10, -4 }, { 14599, 10, -4 }, { -4081, 10, -4 }, { -4094, 10, -4 }, { -37446, 10, -4 }, { -9831, 10, -4 }, { -9825, 10, -4 }, { -28274, 10, -4 }, { -28267, 10, -4 }, { -38048, 10, -4 }, { -38048, 10, -4 }, { 24292, 10, -4 }, { 24286, 10, -4 }, { 2435, 10, -3 }, { 24337, 10, -4 }, { 28465, 10, -4 }, { 28484, 10, -4 } }, z { { 131, 10, -4 }, { -136, 10, -4 }, { -16286, 10, -4 }, { 16301, 10, -4 }, { 13817, 10, -4 }, { -13817, 10, -4 }, { -10936, 10, -4 }, { 2214, 10, -4 }, { 10935, 10, -4 }, { -2228, 10, -4 }, { 1, 10, -4 }, { -3598, 10, -4 }, { 3602, 10, -4 }, { 346, 10, -3 }, { -3463, 10, -4 }, { 1145, 10, -4 }, { -1144, 10, -4 }, { -4663, 10, -4 }, { 4669, 10, -4 }, { 4526, 10, -4 }, { -4531, 10, -4 }, { -9384, 10, -4 }, { 9393, 10, -4 }, { 9244, 10, -4 }, { -9252, 10, -4 }, { -1288, 10, -4 }, { 1287, 10, -4 }, { 8083, 10, -4 }, { -8089, 10, -4 }, { -8231, 10, -4 }, { 8237, 10, -4 }, { -10287, 10, -4 }, { 10299, 10, -4 }, { 0, 10, 0 }, { 10027, 10, -4 }, { -10038, 10, -4 }, { 14717, 10, -4 }, { -14731, 10, -4 }, { 1266, 10, -3 }, { -12671, 10, -4 }, { -12721, 10, -4 }, { 12729, 10, -4 }, { -19519, 10, -4 }, { 19537, 10, -4 }, { 16045, 10, -4 }, { -16042, 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 "02A1B96300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 936196, 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 { 81363, 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 { "10 15 18040718065114560539", "10165383 225 18410855460128174799", "10835480 77 18412825784970411266", "11409948 8 18261121807655380843", "11595378 159 16733255759985182047", "12013929 29 17842002079187559225", "12342043 65 8862939455138307991", "13383665 225 18115887341352288062", "13402501 40 18410571790423162886", "13726171 33 18262524822425136808", "14394314 77 18200320910051834265", "14931854 50 17775291547106418936", "15183329 4 15913611661564126977", "15351339 4 18200024024452169881", "16126227 98 18410577297130412153", "17899979 129 18130515119293642631", "18608769 82 18410013277725203731", "19611394 137 17679314215129781947", "2026 5 9078850575513541788", "20691028 202 18339640174182380720", "21033648 144 18409441458843690735", "21033648 29 18270387417189681616", "21033650 10 13973700411547277995", "21223535 225 16916803863418570960", "21307412 95 11527935760997346853", "22122407 14 17704079469463382217", "221357 26 18129943351851172031", "24771293 8 18334858304061421541", "3504750 166 11025804198239285539", "3918712 181 18190171305272538957", "4073 2 18261397770871037835", "4093350 32 17418097572392962086", "465052 167 10737281347378053226", "5104073 3 18114181921550608467", "58260988 393 16009020653952383892", "6608658 132 16128386913481782995", "7808743 9 18261388996568934050" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59373, 10, -2 }, { 2184, 10, -2 }, { 331, 10, -2 }, { 114, 10, -2 }, { 1, 10, -2 }, { 98, 10, -2 }, { 0, 10, 0 }, { -199, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -43, 10, -2 }, { 164, 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 { 1300244, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3218, 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, 5, 12, 2, 6, 11, 7, 13, 3, 9, 8, 14, 10, 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 { "42", "1 1.49", "10 -0.65", "11 -0.6", "16 0.1", "17 0.1", "18 -0.15", "19 -0.15", "2 1.49", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.01", "27 -0.01", "28 -0.15", "29 -0.15", "3 -0.53", "30 -0.15", "31 -0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "43 0.45", "44 0.45", "45 0.5", "46 0.5", "5 -0.68", "6 -0.68", "7 -0.65", "8 -0.65", "9 -0.65" } }, { 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 { 4, 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 { "16", "1 10 acceptor", "1 11 cation", "1 11 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 5 7 8 anion", "4 2 6 9 10 anion", "6 12 14 16 18 24 28 rings", "6 12 14 20 22 26 30 rings", "6 13 15 17 19 25 29 rings", "6 13 15 21 23 27 31 rings" } } }, count { heavy-atom 31, 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 2 } } }