PC-Compounds ::= { { id { id cid 69992984 }, 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 }, element { f, o, o, n, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 16, 8, 31, 11, 11, 12, 24, 6, 7, 9, 18, 8, 11, 13, 19, 20, 10, 21, 22, 23, 12, 14, 15, 25, 26, 27, 16, 28, 17, 29, 17, 30 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 18, 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 }, conformers { { x { { 44176, 10, -4 }, { -5594, 10, -4 }, { -2106, 10, -3 }, { 1367, 10, -4 }, { -29016, 10, -4 }, { -14445, 10, -4 }, { -33699, 10, -4 }, { -4215, 10, -4 }, { -31471, 10, -4 }, { 976, 10, -3 }, { -11812, 10, -4 }, { 12142, 10, -4 }, { -31771, 10, -4 }, { 20805, 10, -4 }, { 25112, 10, -4 }, { 33782, 10, -4 }, { 35938, 10, -4 }, { -35394, 10, -4 }, { -28684, 10, -4 }, { -44393, 10, -4 }, { -26732, 10, -4 }, { -27823, 10, -4 }, { -42216, 10, -4 }, { 3434, 10, -4 }, { -36638, 10, -4 }, { -21182, 10, -4 }, { -36205, 10, -4 }, { 19678, 10, -4 }, { 26855, 10, -4 }, { 46024, 10, -4 }, { 1602, 10, -4 } }, y { { -15107, 10, -4 }, { -21322, 10, -4 }, { 23927, 10, -4 }, { 19672, 10, -4 }, { -2489, 10, -4 }, { 1091, 10, -4 }, { -11488, 10, -4 }, { -7654, 10, -4 }, { -9275, 10, -4 }, { -3103, 10, -4 }, { 15809, 10, -4 }, { 10687, 10, -4 }, { -5176, 10, -4 }, { -11727, 10, -4 }, { 15776, 10, -4 }, { -6677, 10, -4 }, { 7055, 10, -4 }, { 6421, 10, -4 }, { -21232, 10, -4 }, { -13592, 10, -4 }, { -19116, 10, -4 }, { -3107, 10, -4 }, { -10789, 10, -4 }, { 29596, 10, -4 }, { 4614, 10, -4 }, { -3926, 10, -4 }, { -11569, 10, -4 }, { -22528, 10, -4 }, { 26485, 10, -4 }, { 10939, 10, -4 }, { -24771, 10, -4 } }, z { { -1641, 10, -4 }, { 3704, 10, -4 }, { 1486, 10, -4 }, { 448, 10, -4 }, { 3767, 10, -4 }, { 2598, 10, -4 }, { -7767, 10, -4 }, { 2528, 10, -4 }, { 17219, 10, -4 }, { 1064, 10, -4 }, { 1445, 10, -4 }, { 183, 10, -4 }, { -21503, 10, -4 }, { 312, 10, -4 }, { -1129, 10, -4 }, { -102, 10, -3 }, { -1694, 10, -4 }, { 3611, 10, -4 }, { -7573, 10, -4 }, { -6456, 10, -4 }, { 17952, 10, -4 }, { 25512, 10, -4 }, { 18775, 10, -4 }, { -273, 10, -4 }, { -2204, 10, -3 }, { -23954, 10, -4 }, { -29206, 10, -4 }, { 65, 10, -3 }, { -1772, 10, -4 }, { -2725, 10, -4 }, { 9237, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042C021800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 411284, 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 { 35545, 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 18266734693042996770", "10618630 7 18408892857674176888", "10967382 1 18265901448081508800", "11132069 177 18201998832759746746", "11206711 2 18335700507501645477", "12032990 46 18334868237392206178", "12236239 1 17846504772781986467", "12553582 1 18341057418557421148", "13140716 1 17762625383660746872", "13296908 3 18114465651141782755", "14144814 61 18409453591751378386", "14576447 43 17914040164929653591", "15196674 1 18410015429076382184", "16752209 62 18336817607052003994", "16945 1 18338519775701019192", "17844478 74 18041289849715521897", "18186145 218 17603303760635457720", "19433438 48 17917711283883397459", "200 152 18272079509286082111", "20510252 161 18343025471425606288", "20645477 70 18409162229575810174", "21267235 1 18337686251688086778", "21501502 16 18411423882276483368", "22112679 90 17560528425109921913", "2334 1 18409733941257123552", "23402539 116 18341607101451823806", "23402655 69 18413386523026575613", "23419403 2 16095078286211663683", "23463225 33 18409455786485084088", "23493267 7 17167852063443624457", "23559900 14 18338512041124276168", "25 1 17969483945546568015", "2748010 2 18409449146254868740", "3286 77 16916776422592986554", "5104073 3 18337956688936282320", "57096353 35 18410017671418621716", "7364860 26 18341617079125394288", "77492 1 17703798071268574259", "8809292 202 18114192963689564354", "9709674 26 18412832365440973238" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32586, 10, -2 }, { 672, 10, -2 }, { 206, 10, -2 }, { 114, 10, -2 }, { 257, 10, -2 }, { 68, 10, -2 }, { -3, 10, -1 }, { -208, 10, -2 }, { -93, 10, -2 }, { 22, 10, -2 }, { 13, 10, -2 }, { -166, 10, -2 }, { -31, 10, -2 }, { -5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 697731, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1816, 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 { 1, 6, 5, 4, 2, 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 { "19", "1 -0.19", "10 0.03", "11 0.62", "12 0.12", "14 -0.15", "15 -0.15", "16 0.19", "17 -0.15", "2 -0.53", "24 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.45", "4 -0.55", "5 0.14", "6 -0.12", "8 0.05" } }, { 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 { 2, 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 13 hydrophobe", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 9 hydrophobe", "6 10 12 14 15 16 17 rings", "6 4 6 8 10 11 12 rings" } } }, count { heavy-atom 17, 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 12 } } }