PC-Compounds ::= { { id { id cid 21554179 }, 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 }, element { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 17, 17, 17 }, aid2 { 13, 18, 35, 18, 5, 6, 19, 20, 7, 21, 22, 8, 23, 24, 9, 10, 9, 25, 26, 27, 13, 14, 12, 15, 16, 17, 18, 28, 15, 16, 29, 30, 31, 32, 33, 34 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 11, top 17, bottom 18, below 28, 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 }, conformers { { x { { -7918, 10, -4 }, { 54639, 10, -4 }, { 35574, 10, -4 }, { -44143, 10, -4 }, { -29556, 10, -4 }, { -52221, 10, -4 }, { -23572, 10, -4 }, { -46375, 10, -4 }, { -31368, 10, -4 }, { -8791, 10, -4 }, { 18948, 10, -4 }, { 33775, 10, -4 }, { -953, 10, -4 }, { -2758, 10, -4 }, { 12917, 10, -4 }, { 1111, 10, -3 }, { 3957, 10, -3 }, { 4112, 10, -3 }, { -48504, 10, -4 }, { -4459, 10, -3 }, { -28893, 10, -4 }, { -23739, 10, -4 }, { -62667, 10, -4 }, { -52237, 10, -4 }, { -49603, 10, -4 }, { -50399, 10, -4 }, { -26823, 10, -4 }, { 36504, 10, -4 }, { -871, 10, -3 }, { 19, 10, -1 }, { 15645, 10, -4 }, { 38701, 10, -4 }, { 50185, 10, -4 }, { 34307, 10, -4 }, { 59151, 10, -4 } }, y { { 16599, 10, -4 }, { 4204, 10, -4 }, { 16154, 10, -4 }, { 11987, 10, -4 }, { 8539, 10, -4 }, { -638, 10, -4 }, { -1428, 10, -4 }, { -8473, 10, -4 }, { -9046, 10, -4 }, { -2602, 10, -4 }, { -557, 10, -3 }, { -7163, 10, -4 }, { 5089, 10, -4 }, { -11776, 10, -4 }, { 3605, 10, -4 }, { -13262, 10, -4 }, { -11842, 10, -4 }, { 5623, 10, -4 }, { 17501, 10, -4 }, { 18601, 10, -4 }, { 44, 10, -2 }, { 17838, 10, -4 }, { 1926, 10, -4 }, { -6949, 10, -4 }, { -3905, 10, -4 }, { -18666, 10, -4 }, { -16058, 10, -4 }, { -14675, 10, -4 }, { -1785, 10, -3 }, { 9609, 10, -4 }, { -20455, 10, -4 }, { -4076, 10, -4 }, { -14391, 10, -4 }, { -20756, 10, -4 }, { 12501, 10, -4 } }, z { { -18871, 10, -4 }, { 4941, 10, -4 }, { 7655, 10, -4 }, { 7542, 10, -4 }, { 10673, 10, -4 }, { 4818, 10, -4 }, { 1, 10, -1 }, { -6923, 10, -4 }, { -6912, 10, -4 }, { 596, 10, -4 }, { 598, 10, -4 }, { 604, 10, -4 }, { -8005, 10, -4 }, { 9199, 10, -4 }, { -8005, 10, -4 }, { 9201, 10, -4 }, { -12902, 10, -4 }, { 4789, 10, -4 }, { 15948, 10, -4 }, { -1204, 10, -4 }, { 20816, 10, -4 }, { 10635, 10, -4 }, { 2722, 10, -4 }, { 13798, 10, -4 }, { -16356, 10, -4 }, { -6771, 10, -4 }, { -13874, 10, -4 }, { 8144, 10, -4 }, { 15978, 10, -4 }, { -14733, 10, -4 }, { 15968, 10, -4 }, { -20583, 10, -4 }, { -12004, 10, -4 }, { -16491, 10, -4 }, { 7593, 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 "0148E40300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 37171, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30505, 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 { "11132069 177 18186802486773446774", "11287383 113 17917994992137568059", "11370993 70 17775288257024580183", "11401426 45 17967527986995578503", "11543360 7 17703789249184403627", "12107183 9 17267802970076703915", "12236239 1 18411699873012272387", "124424 183 15574432137480079689", "12633257 1 18115855451747499208", "12670546 56 18201436948190245321", "12916748 109 18343309162631509811", "13140716 1 17532101668396076216", "13167823 11 17917992758928881599", "13583140 156 16702294684988704895", "13675066 3 18335992999459593881", "13760787 19 16917065568402452046", "13760787 5 17168150026583701470", "13862211 1 17603581941372603259", "14251764 18 18408878539392578418", "14289901 80 17775283876094419842", "14341114 176 17775293750292434843", "14787075 74 18340766039170147288", "15048467 5 17988924478639496257", "15209294 21 18410013191509398793", "15239154 128 18131915948757520881", "15848702 151 18272934903594362582", "16945 1 17603589620916384254", "17349148 13 16805323279639575407", "17834072 33 17989204862726084071", "1813 80 18040446464093597141", "18186145 218 18410572864486857230", "19026448 4 17775570822917331942", "19026448 5 17846497019458662230", "200 152 18114178645096494655", "20279233 1 15864074252339443211", "20645476 183 16200144435049751676", "20645477 70 17131561539860882878", "22854114 59 18261109664432439296", "23175994 123 16588029000503740245", "23402539 116 17917706911796321413", "23536379 177 17703793591644285746", "23559900 14 17346042160441416134", "23569914 2 17053531368222468584", "26918003 58 15357696387763624073", "296302 2 17418096520405529351", "314173 85 17967818232042443269", "3472631 163 17774166691552219865", "34797466 226 17203055191327895685", "3545911 37 17847064389207504056", "3759504 43 15985098647674394828", "4072396 5 16878211013525303563", "4214541 1 17917433099030678363", "465052 167 15574725698046355859", "474 4 18336546143802679712", "5104073 3 18131072614833770963", "5374978 207 17022902363417464500", "542803 24 16702024162653125539", "633830 44 18412827975446196582", "69090 78 18412259562463368166", "7495541 125 16415191321414691771", "77779 3 17918276441476246243", "8272917 22 17346045480614549454", "9971528 1 18335989700919533604", "9981440 41 17329708137948798033" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36056, 10, -2 }, { 1057, 10, -2 }, { 147, 10, -2 }, { 13, 10, -1 }, { 3, 10, -1 }, { 35, 10, -2 }, { -18, 10, -2 }, { 11, 10, -2 }, { 154, 10, -2 }, { 11, 10, -2 }, { -19, 10, -2 }, { -1, 10, -2 }, { 26, 10, -2 }, { 12, 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 { 749116, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2056, 10, -1 } } } } }, 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 { 1, 20, 22, 23, 13, 12, 11, 14, 5, 16, 7, 9, 2, 18, 21, 8, 6, 15, 10, 3, 17, 19, 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 { "20", "1 -0.18", "10 0.03", "11 -0.14", "12 0.2", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.15", "18 0.66", "2 -0.65", "27 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "35 0.5", "5 0.14", "7 -0.17", "8 0.14", "9 -0.29" } }, { 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 { 38, 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 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 18 anion", "6 10 11 13 14 15 16 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 18, 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 } } }