PC-Compound ::= { id { id cid 836769 }, 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 }, element { cl, f, f, f, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 21, 21, 21 }, aid2 { 18, 13, 13, 13, 11, 7, 11, 22, 8, 10, 12, 13, 11, 15, 16, 17, 23, 18, 24, 19, 20, 21, 19, 25, 20, 26, 18, 27, 28, 29, 30, 31, 32 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { -59029, 10, -4 }, { -2825, 10, -3 }, { -10504, 10, -4 }, { -10668, 10, -4 }, { 7792, 10, -4 }, { -683, 10, -4 }, { -14699, 10, -4 }, { -23324, 10, -4 }, { 23123, 10, -4 }, { -19457, 10, -4 }, { 9543, 10, -4 }, { -37093, 10, -4 }, { -18297, 10, -4 }, { 49162, 10, -4 }, { 33541, 10, -4 }, { 25723, 10, -4 }, { -33227, 10, -4 }, { -42045, 10, -4 }, { 46561, 10, -4 }, { 38744, 10, -4 }, { 63087, 10, -4 }, { 2035, 10, -4 }, { -13371, 10, -4 }, { -44034, 10, -4 }, { 31722, 10, -4 }, { 18021, 10, -4 }, { -36958, 10, -4 }, { 54591, 10, -4 }, { 4066, 10, -3 }, { 64718, 10, -4 }, { 7042, 10, -3 }, { 65023, 10, -4 } }, y { { 11854, 10, -4 }, { -29532, 10, -4 }, { -23777, 10, -4 }, { -22425, 10, -4 }, { 24472, 10, -4 }, { 2622, 10, -4 }, { 4672, 10, -4 }, { -6153, 10, -4 }, { 6991, 10, -4 }, { 17663, 10, -4 }, { 12198, 10, -4 }, { -3927, 10, -4 }, { -20204, 10, -4 }, { -3019, 10, -4 }, { 1473, 10, -3 }, { -5754, 10, -4 }, { 19888, 10, -4 }, { 9093, 10, -4 }, { 9725, 10, -4 }, { -10758, 10, -4 }, { -8361, 10, -4 }, { -711, 10, -3 }, { 26562, 10, -4 }, { -12287, 10, -4 }, { 24661, 10, -4 }, { -11997, 10, -4 }, { 30084, 10, -4 }, { 15838, 10, -4 }, { -20675, 10, -4 }, { -15257, 10, -4 }, { -29, 10, -3 }, { -13679, 10, -4 } }, z { { -732, 10, -4 }, { 1626, 10, -4 }, { -9437, 10, -4 }, { 12266, 10, -4 }, { -1057, 10, -4 }, { 6, 10, -3 }, { -113, 10, -4 }, { 418, 10, -4 }, { -341, 10, -4 }, { -822, 10, -4 }, { -4, 10, -2 }, { 234, 10, -4 }, { 1182, 10, -4 }, { -198, 10, -4 }, { 4769, 10, -4 }, { -538, 10, -3 }, { -1004, 10, -4 }, { -475, 10, -4 }, { 4841, 10, -4 }, { -5308, 10, -4 }, { -129, 10, -4 }, { 104, 10, -3 }, { -1265, 10, -4 }, { 638, 10, -4 }, { 8796, 10, -4 }, { -9809, 10, -4 }, { -1565, 10, -4 }, { 8874, 10, -4 }, { -9322, 10, -4 }, { -8481, 10, -4 }, { -1166, 10, -4 }, { 9238, 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 "000CC4A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 571572, 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 { 20297, 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 { "10366900 7 17275387607833682576", "10616163 171 18411420643897542054", "10906281 52 18129682836262475565", "11045977 3 18201716271879172136", "11315181 36 17632297878482083848", "11405975 8 18411980282605069880", "11578080 2 16915081061752063595", "12236239 1 17385727980273352116", "12555020 224 18410002239595573007", "12592029 89 18188773838687776411", "12788726 201 17844527708508445832", "12838862 33 18265032696198305252", "13140716 1 18266748059292399897", "13402501 40 18342459201462016686", "13533116 47 17703790258928882142", "13544592 145 18270126708095029894", "14115302 16 18261119581744385340", "14341114 176 18412548721548067040", "14617045 38 18337116674694988806", "14866123 147 18336549412811252251", "15042514 8 18263368143790753403", "15099037 51 18409167701617079981", "15196674 1 18339360868015915838", "15375358 24 18202284693193459318", "17492 89 18192714677087494234", "17804303 29 18411140259446853173", "1813 80 17240482516088433084", "19141452 34 18411136956716969565", "200 152 17346876741042592317", "20645477 56 18409165519589323985", "20645477 70 17417816089432939404", "20681677 155 18333167267408526688", "21065198 57 18341330071956304920", "21267235 1 18410300193940019200", "21279426 13 18052540967476801260", "21478907 32 18051410975126118743", "21781051 124 17970374627422632155", "21859007 373 17896577528021450773", "221490 88 18266182906316135248", "2215653 11 18201722812718517468", "23402539 116 18343576344194637725", "23419403 2 14115798120735361879", "23558518 356 17826514662839587561", "23559900 14 18342450487137481616", "26918003 58 18202281394874983640", "3004659 81 18261114046195730548", "335352 9 18410575076210554661", "34934 24 18409162216917313282", "3545911 37 18412826867666426476", "4015057 19 18058713814570783233", "4073 2 18260831553396147730", "4214541 1 18411418414614167600", "4921388 177 16805612524381131618", "5104073 3 18341048618385664872", "532947 4 18126853698581839551", "5364581 5 18054769935978227096", "5385378 56 18192437355808083913", "559249 180 18408881824035270162", "5924683 9 18058722645091836455", "59755656 215 18338798905551551599", "59755656 520 18335976502785765303", "6138700 20 18338517417727024463", "633830 44 17241046608550393520", "69090 78 18341891892079872933", "8809292 202 18409168835377533376", "9709674 26 18340487884350465918" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40137, 10, -2 }, { 1224, 10, -2 }, { 255, 10, -2 }, { 73, 10, -2 }, { 662, 10, -2 }, { 122, 10, -2 }, { -3, 10, -2 }, { -122, 10, -2 }, { -2, 10, -2 }, { -178, 10, -2 }, { -12, 10, -2 }, { 9, 10, -2 }, { 16, 10, -2 }, { 57, 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 { 858861, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 224, 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 "2010.05.05" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "29", "1 -0.18", "10 -0.15", "11 0.54", "12 -0.15", "13 1.16", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.14", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "4 -0.34", "5 -0.57", "6 -0.55", "7 0.12", "8 -0.14", "9 0.09" } }, { 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 { 4, 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 { "4", "1 5 acceptor", "1 6 donor", "6 7 8 10 12 17 18 rings", "6 9 14 15 16 19 20 rings" } } }, count { heavy-atom 21, 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 } }