PC-Compounds ::= { { id { id cid 5281605 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 7, 8, 9, 28, 14, 29, 15, 30, 10, 7, 9, 10, 13, 11, 12, 14, 11, 21, 16, 17, 15, 22, 15, 18, 23, 19, 24, 20, 25, 20, 26, 27 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 4895, 10, -4 }, { -34425, 10, -4 }, { -50032, 10, -4 }, { -38441, 10, -4 }, { -10157, 10, -4 }, { -14494, 10, -4 }, { -8683, 10, -4 }, { 13175, 10, -4 }, { -28391, 10, -4 }, { -5742, 10, -4 }, { 8789, 10, -4 }, { 27581, 10, -4 }, { -16759, 10, -4 }, { -36445, 10, -4 }, { -30644, 10, -4 }, { 36711, 10, -4 }, { 32148, 10, -4 }, { 50318, 10, -4 }, { 45755, 10, -4 }, { 54841, 10, -4 }, { 1528, 10, -3 }, { -12261, 10, -4 }, { 33569, 10, -4 }, { 25301, 10, -4 }, { 57391, 10, -4 }, { 49282, 10, -4 }, { 65435, 10, -4 }, { -27823, 10, -4 }, { -52255, 10, -4 }, { -47766, 10, -4 } }, y { { 8121, 10, -4 }, { -20081, 10, -4 }, { 2257, 10, -4 }, { 27306, 10, -4 }, { -29664, 10, -4 }, { -6482, 10, -4 }, { 6161, 10, -4 }, { -297, 10, -3 }, { -7881, 10, -4 }, { -18277, 10, -4 }, { -15637, 10, -4 }, { 266, 10, -4 }, { 1751, 10, -3 }, { 3488, 10, -4 }, { 16155, 10, -4 }, { -8734, 10, -4 }, { 12343, 10, -4 }, { -5676, 10, -4 }, { 15403, 10, -4 }, { 6393, 10, -4 }, { -2428, 10, -3 }, { 27386, 10, -4 }, { -18136, 10, -4 }, { 19512, 10, -4 }, { -12666, 10, -4 }, { 24791, 10, -4 }, { 8777, 10, -4 }, { -27156, 10, -4 }, { -7196, 10, -4 }, { 24531, 10, -4 } }, z { { -497, 10, -4 }, { 1208, 10, -4 }, { -315, 10, -4 }, { -1903, 10, -4 }, { 1876, 10, -4 }, { 391, 10, -4 }, { -414, 10, -4 }, { 333, 10, -4 }, { 429, 10, -4 }, { 1181, 10, -4 }, { 1082, 10, -4 }, { 103, 10, -4 }, { -1191, 10, -4 }, { -345, 10, -4 }, { -1154, 10, -4 }, { -5451, 10, -4 }, { 5441, 10, -4 }, { -5666, 10, -4 }, { 5223, 10, -4 }, { -331, 10, -4 }, { 1854, 10, -4 }, { -1821, 10, -4 }, { -9906, 10, -4 }, { 9907, 10, -4 }, { -10034, 10, -4 }, { 9391, 10, -4 }, { -508, 10, -4 }, { 1737, 10, -4 }, { 297, 10, -4 }, { -1755, 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 "0050974500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 611558, 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 { 40635, 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 { "10319926 262 18339625833760723370", "10411042 1 17689154934293066891", "10493431 412 18339651032044152737", "10498660 4 18336260141788150588", "10608611 8 18341891939688607520", "10646746 165 18410575080885102356", "11132069 177 18334858328844631853", "11595378 159 17603852391542973760", "12107183 9 17757824533820674602", "12173636 292 18409726248833195909", "12236239 1 17458062672821596660", "12390115 104 18270977738669597353", "12403259 415 18343580750572672472", "12596602 18 16732988673360091488", "12916748 109 18409171012656849146", "12969540 114 18263343872423999615", "13081056 2 18413671309649788072", "13140716 1 17902800991535753979", "13544592 145 18342186518716163590", "138480 1 17545882629269661010", "14790565 3 18340213968627856121", "15042514 8 18191874629014126987", "15196674 1 18411418414835460328", "15375358 24 18343866628170143918", "18186145 218 18201445748657453672", "200 152 16988843873781078274", "20510252 161 18342459261391150849", "20645477 56 18410293635825541144", "20645477 70 17275114895012171254", "21033648 29 18341321241081973928", "21065198 57 18411699928757072498", "21267235 1 18409457998129536355", "21279426 13 18197219153140998262", "221357 26 18131348592072967968", "23175994 123 17346886662654488392", "23227448 37 18341048631101767684", "23366157 5 17752208288487744162", "23402539 116 18340481257063149071", "23557571 272 18270690869461304646", "23559900 14 18271806766663900630", "245318 6 16449266475846609788", "3004659 81 18262808359634794550", "335352 9 18266740186854781782", "350125 39 18410016563359523217", "351380 180 18342736330058463036", "3545911 37 18341896303412348872", "4028521 119 18413669093372758356", "4214541 1 18411419505757393856", "474 4 17603592936905293988", "495365 180 17346305030241941938", "4990 188 18202286866647286734", "5104073 3 18335984168716716290", "633830 44 18200025132084018860", "69090 78 18343581863005962822", "77779 3 18412263939372328044", "9709674 26 18342463672808276150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 105, 10, -1 }, { 24, 10, -1 }, { 66, 10, -2 }, { 654, 10, -2 }, { 36, 10, -2 }, { 0, 10, 0 }, { -341, 10, -2 }, { 5, 10, -1 }, { -192, 10, -2 }, { -11, 10, -2 }, { 29, 10, -2 }, { -2, 10, -2 }, { 7, 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 { 857448, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2007, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.16", "10 0.47", "11 -0.14", "12 0.03", "13 -0.15", "14 0.08", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.53", "30 0.45", "4 -0.53", "5 -0.57", "6 0.09", "7 0.08", "8 0.05", "9 0.08" } }, { 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 { 1, 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 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 1 6 7 8 10 11 rings", "6 12 16 17 18 19 20 rings", "6 6 7 9 13 14 15 rings" } } }, count { heavy-atom 20, 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 20 } } }