PC-Compound ::= { id { id cid 20230337 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15 }, aid2 { 9, 11, 11, 16, 30, 5, 6, 7, 8, 17, 18, 9, 10, 11, 12, 13, 19, 20, 14, 15, 21, 22, 23, 24, 25, 26, 27, 16, 28, 16, 29 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 { { 564, 10, -3 }, { -12716, 10, -4 }, { 4495, 10, -3 }, { -11296, 10, -4 }, { -19433, 10, -4 }, { 3332, 10, -4 }, { -1664, 10, -3 }, { -23787, 10, -4 }, { 11297, 10, -4 }, { 9843, 10, -4 }, { -8029, 10, -4 }, { -31389, 10, -4 }, { -32166, 10, -4 }, { 25196, 10, -4 }, { 23761, 10, -4 }, { 31436, 10, -4 }, { -28333, 10, -4 }, { -14184, 10, -4 }, { -15078, 10, -4 }, { -29669, 10, -4 }, { 4429, 10, -4 }, { -34214, 10, -4 }, { -37748, 10, -4 }, { -33855, 10, -4 }, { -41202, 10, -4 }, { -35242, 10, -4 }, { -26482, 10, -4 }, { 31066, 10, -4 }, { 28461, 10, -4 }, { 47535, 10, -4 } }, y { { 20642, 10, -4 }, { 33989, 10, -4 }, { -6267, 10, -4 }, { -1554, 10, -4 }, { -13882, 10, -4 }, { -3312, 10, -4 }, { 10745, 10, -4 }, { -2094, 10, -3 }, { 7864, 10, -4 }, { -15707, 10, -4 }, { 227, 10, -2 }, { 13837, 10, -4 }, { -33221, 10, -4 }, { 708, 10, -3 }, { -16686, 10, -4 }, { -5289, 10, -4 }, { -11118, 10, -4 }, { -20715, 10, -4 }, { -24043, 10, -4 }, { -14189, 10, -4 }, { -24984, 10, -4 }, { 19763, 10, -4 }, { 4958, 10, -4 }, { 19582, 10, -4 }, { -30483, 10, -4 }, { -38218, 10, -4 }, { -40399, 10, -4 }, { 16046, 10, -4 }, { -26454, 10, -4 }, { -15589, 10, -4 } }, z { { 1675, 10, -4 }, { 1991, 10, -4 }, { 1675, 10, -4 }, { -3032, 10, -4 }, { -6098, 10, -4 }, { -1903, 10, -4 }, { -1453, 10, -4 }, { 6656, 10, -4 }, { 404, 10, -4 }, { -291, 10, -3 }, { 882, 10, -4 }, { -1741, 10, -4 }, { 3452, 10, -4 }, { 1609, 10, -4 }, { -1725, 10, -4 }, { 518, 10, -4 }, { -11895, 10, -4 }, { -12865, 10, -4 }, { 12544, 10, -4 }, { 12987, 10, -4 }, { -4494, 10, -4 }, { 7033, 10, -4 }, { -1583, 10, -4 }, { -10731, 10, -4 }, { -2088, 10, -4 }, { 12691, 10, -4 }, { -2551, 10, -4 }, { 3397, 10, -4 }, { -2546, 10, -4 }, { 66, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0134B0C100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 431565, 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 { 25397, 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 { "10411042 1 18266741461906654558", "108231 29 18118966029665422818", "10967382 1 18195525896090367860", "11578080 2 16843019078859134019", "11680986 33 18196922478248990713", "12382932 28 18413388713544117066", "12553582 1 18124315162245528814", "12730499 353 17396976861064325341", "13140716 1 18340767134418410760", "13380535 76 18197491831481497502", "13538477 17 18261104124225385738", "14115302 16 18261117335233565309", "14178342 30 18336252454276466170", "14787075 74 17609774563075621858", "14790565 3 17255977087524728325", "15042514 8 18409732828918635667", "16945 1 18339084774380168996", "193761 8 18339078323371127253", "19591789 44 16607172927814099164", "20510252 161 17984418533981568488", "20588541 1 18270117903085148589", "20645476 183 17757017526413659534", "20645477 70 17543336607522745863", "20871998 184 18201719543842463575", "20871998 22 18194119857131664683", "21041028 32 18267309913918436147", "21501502 16 18263089957904299613", "21524375 3 17622716527609005181", "2334 1 18195805391098009884", "23402539 116 18269822130510644933", "23419403 2 17684336809946298239", "23557571 272 18343591724271928222", "23559900 14 18341326679433261922", "2748010 2 18197484319589140332", "3071541 236 18191854635334046427", "3091708 16 9060379883640164385", "3312278 4 18409448068355039078", "43471831 8 17616533952498863667", "5104073 3 18341323449485786114", "54173680 148 18410293588211759154", "5493415 88 18337950224303684107", "58807428 26 17619626878259509065", "7364860 26 17690564503925006947", "81228 2 18411415068824036121", "8809292 202 18409166580314149986", "9709674 26 18270962319752673206" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31166, 10, -2 }, { 551, 10, -2 }, { 349, 10, -2 }, { 69, 10, -2 }, { 28, 10, -1 }, { 79, 10, -2 }, { -1, 10, -2 }, { -332, 10, -2 }, { 45, 10, -2 }, { -324, 10, -2 }, { 41, 10, -2 }, { -15, 10, -2 }, { -13, 10, -2 }, { 42, 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 { 663705, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1738, 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 { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "18", "1 -0.23", "10 -0.15", "11 0.71", "12 0.14", "14 -0.15", "15 -0.15", "16 0.08", "2 -0.57", "21 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.45", "4 -0.17", "5 0.14", "6 0.03", "7 -0.12", "9 0.08" } }, { 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 { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 13 hydrophobe", "1 2 acceptor", "1 3 donor", "6 1 4 6 7 9 11 rings", "6 6 9 10 14 15 16 rings" } } }, count { heavy-atom 16, 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 3 } }