PC-Compounds ::= { { id { id cid 62503858 }, 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 }, element { o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 10, 20, 9, 5, 9, 21, 8, 34, 35, 7, 8, 9, 10, 11, 13, 17, 14, 15, 12, 22, 16, 19, 18, 23, 18, 24, 16, 25, 26, 27, 28, 29, 30, 31, 32, 33, 36, 37, 38 }, order { single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, 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, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -23662, 10, -4 }, { 91, 10, -4 }, { 7979, 10, -4 }, { 21085, 10, -4 }, { 22042, 10, -4 }, { -15693, 10, -4 }, { 29506, 10, -4 }, { 28429, 10, -4 }, { -1971, 10, -4 }, { -26086, 10, -4 }, { -18377, 10, -4 }, { -31454, 10, -4 }, { 43356, 10, -4 }, { 42279, 10, -4 }, { -39163, 10, -4 }, { -41846, 10, -4 }, { 22955, 10, -4 }, { 49743, 10, -4 }, { -34319, 10, -4 }, { -34893, 10, -4 }, { 491, 10, -3 }, { -10503, 10, -4 }, { 49327, 10, -4 }, { 47387, 10, -4 }, { -47737, 10, -4 }, { -52077, 10, -4 }, { 30047, 10, -4 }, { 1881, 10, -3 }, { 14962, 10, -4 }, { 60527, 10, -4 }, { -35339, 10, -4 }, { -26274, 10, -4 }, { -43565, 10, -4 }, { 25939, 10, -4 }, { 11204, 10, -4 }, { -31137, 10, -4 }, { -39552, 10, -4 }, { -4207, 10, -3 } }, y { { 22399, 10, -4 }, { 16426, 10, -4 }, { -4213, 10, -4 }, { 2021, 10, -4 }, { -2548, 10, -4 }, { 239, 10, -4 }, { -3991, 10, -4 }, { 518, 10, -4 }, { 4959, 10, -4 }, { 91, 10, -2 }, { -13343, 10, -4 }, { -18063, 10, -4 }, { -2366, 10, -4 }, { 2141, 10, -4 }, { 4378, 10, -4 }, { -9202, 10, -4 }, { -7275, 10, -4 }, { 699, 10, -4 }, { -32586, 10, -4 }, { 30706, 10, -4 }, { -11532, 10, -4 }, { -20421, 10, -4 }, { -3463, 10, -4 }, { 453, 10, -3 }, { 10649, 10, -4 }, { -12761, 10, -4 }, { -6833, 10, -4 }, { -17406, 10, -4 }, { -129, 10, -4 }, { 1962, 10, -4 }, { -34914, 10, -4 }, { -38714, 10, -4 }, { -35501, 10, -4 }, { 4091, 10, -4 }, { -75, 10, -4 }, { 40938, 10, -4 }, { 28048, 10, -4 }, { 30803, 10, -4 } }, z { { 3194, 10, -4 }, { -6856, 10, -4 }, { 1047, 10, -4 }, { -23306, 10, -4 }, { 689, 10, -4 }, { -1375, 10, -4 }, { 12385, 10, -4 }, { -11326, 10, -4 }, { -2587, 10, -4 }, { 1464, 10, -4 }, { -3077, 10, -4 }, { -1942, 10, -4 }, { 12066, 10, -4 }, { -11646, 10, -4 }, { 26, 10, -2 }, { 897, 10, -4 }, { 25411, 10, -4 }, { 51, 10, -4 }, { -3754, 10, -4 }, { 6064, 10, -4 }, { 7422, 10, -4 }, { -5551, 10, -4 }, { 2108, 10, -3 }, { -2094, 10, -3 }, { 4783, 10, -4 }, { 179, 10, -3 }, { 3375, 10, -3 }, { 25151, 10, -4 }, { 27644, 10, -4 }, { -2, 10, -2 }, { -144, 10, -2 }, { 452, 10, -4 }, { 1344, 10, -4 }, { -31936, 10, -4 }, { -23536, 10, -4 }, { 7115, 10, -4 }, { 15615, 10, -4 }, { -221, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03B9BBB20000000E" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 948395, 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 { 35533, 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 { "10062212 137 18113054947953954495", "10319926 262 18200578230120928762", "10366900 7 17632852023383218035", "10616163 171 18411140250910029919", "11370993 144 16701758089281802371", "12107183 9 17831573176694811650", "12173636 292 18197216936943557389", "12236239 1 17967251996702576358", "12390115 104 17915473701071189817", "12553582 1 18338234994027102715", "12788726 201 18335423487102333771", "13134695 92 15574709214642576838", "13140716 1 18268152144521115811", "13583140 156 17704060781696978478", "14178342 30 18411981338718780839", "14386348 63 17489874846821649406", "15099037 37 18272931665178712279", "15375462 189 17894627058732810712", "15806764 133 17489872652357300576", "16752209 62 18411130325756975807", "17349148 13 17022894675288692392", "17804303 29 18271806856441248689", "18219364 16 16343694443920485882", "19049666 15 17345765053250863591", "200 152 17095234835008804494", "20511986 3 17895180104434008405", "20645477 70 15430309227047835762", "21033648 29 16988832856968555032", "21065201 7 18272937102744484846", "22112679 90 18114184116056836837", "2297311 6 18200887247994693439", "23402539 116 18335978753027017830", "23557571 272 18059864938920418260", "23559900 14 18058458612446319758", "23598288 3 17677886825477011149", "2838139 119 14332584241770256651", "474 4 17314804107789728196", "573450 72 18334852801305975082", "602551 16 18271805765409292234", "603831 33 17894625972016524250", "6049 1 17489587882923993080", "633830 44 13470412231439406928", "7495541 125 17845935242801257874", "7615 1 18040435503252778180", "77492 1 17894915118036791286" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38989, 10, -2 }, { 987, 10, -2 }, { 238, 10, -2 }, { 152, 10, -2 }, { 396, 10, -2 }, { 24, 10, -2 }, { 28, 10, -2 }, { -93, 10, -2 }, { 59, 10, -2 }, { -504, 10, -2 }, { 12, 10, -2 }, { 219, 10, -2 }, { -14, 10, -2 }, { -11, 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 { 834628, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2166, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 14, 2, 27, 23, 5, 22, 18, 1, 13, 25, 7, 24, 10, 8, 21, 19, 4, 11, 17, 16, 9, 15, 26, 20, 28, 12, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.14", "18 -0.15", "19 0.14", "2 -0.57", "20 0.28", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.55", "30 0.15", "34 0.4", "35 0.4", "4 -0.9", "5 0.12", "6 0.09", "7 -0.14", "8 0.1", "9 0.54" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "6 5 7 8 13 14 18 rings", "6 6 10 11 12 15 16 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 2 } } }