PC-Compounds ::= { { id { id cid 4582891 }, 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 }, element { s, s, o, o, n, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 12, 13, 15, 16, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 8, 14, 9, 15, 21, 24, 17, 10, 14, 11, 15, 14, 17, 27, 9, 10, 11, 12, 13, 13, 25, 26, 18, 17, 19, 20, 28, 29, 30, 22, 31, 23, 32, 22, 23, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -1259, 10, -3 }, { -44178, 10, -4 }, { 72923, 10, -4 }, { 19061, 10, -4 }, { -9577, 10, -4 }, { -61666, 10, -4 }, { 10212, 10, -4 }, { -25907, 10, -4 }, { -3918, 10, -3 }, { -23578, 10, -4 }, { -4898, 10, -3 }, { -33232, 10, -4 }, { -46607, 10, -4 }, { -3385, 10, -4 }, { -60262, 10, -4 }, { 34432, 10, -4 }, { 20539, 10, -4 }, { -71849, 10, -4 }, { 44492, 10, -4 }, { 36806, 10, -4 }, { 60203, 10, -4 }, { 57528, 10, -4 }, { 49842, 10, -4 }, { 74953, 10, -4 }, { -30483, 10, -4 }, { -54692, 10, -4 }, { 12744, 10, -4 }, { -81251, 10, -4 }, { -71626, 10, -4 }, { -71909, 10, -4 }, { 42573, 10, -4 }, { 29103, 10, -4 }, { 65556, 10, -4 }, { 51235, 10, -4 }, { 85629, 10, -4 }, { 69577, 10, -4 }, { 7251, 10, -3 } }, y { { 12409, 10, -4 }, { 21944, 10, -4 }, { 9439, 10, -4 }, { -22568, 10, -4 }, { -14573, 10, -4 }, { 1147, 10, -4 }, { -818, 10, -4 }, { 1445, 10, -4 }, { 545, 10, -3 }, { -12716, 10, -4 }, { -505, 10, -3 }, { -22918, 10, -4 }, { -18882, 10, -4 }, { -2757, 10, -4 }, { 14408, 10, -4 }, { -5177, 10, -4 }, { -1045, 10, -3 }, { 23672, 10, -4 }, { -1327, 10, -3 }, { 764, 10, -3 }, { 4611, 10, -4 }, { -832, 10, -3 }, { 12592, 10, -4 }, { 22741, 10, -4 }, { -3336, 10, -3 }, { -26054, 10, -4 }, { 8927, 10, -4 }, { 181, 10, -2 }, { 3083, 10, -3 }, { 29201, 10, -4 }, { -23336, 10, -4 }, { 14025, 10, -4 }, { -14577, 10, -4 }, { 22686, 10, -4 }, { 24943, 10, -4 }, { 30063, 10, -4 }, { 23632, 10, -4 } }, z { { -1491, 10, -4 }, { -1875, 10, -4 }, { -1261, 10, -4 }, { 1341, 10, -4 }, { 95, 10, -3 }, { 321, 10, -4 }, { -589, 10, -4 }, { -271, 10, -4 }, { -431, 10, -4 }, { 999, 10, -4 }, { 693, 10, -4 }, { 2094, 10, -4 }, { 1933, 10, -4 }, { -236, 10, -4 }, { -925, 10, -4 }, { -203, 10, -4 }, { 185, 10, -4 }, { -1591, 10, -4 }, { -5048, 10, -4 }, { 4298, 10, -4 }, { -912, 10, -4 }, { -5405, 10, -4 }, { 3938, 10, -4 }, { 3486, 10, -4 }, { 3014, 10, -4 }, { 2723, 10, -4 }, { -1917, 10, -4 }, { -93, 10, -3 }, { 6689, 10, -4 }, { -11039, 10, -4 }, { -864, 10, -3 }, { 8493, 10, -4 }, { -9209, 10, -4 }, { 7657, 10, -4 }, { 2462, 10, -4 }, { -2635, 10, -4 }, { 14126, 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 "0045EDEB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1058097, 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 { 4076, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18187086148347512257", "10066227 112 18343300366332999489", "10411042 1 17905047307552648827", "10835480 77 18413669106168164832", "11315181 36 17775569754092850753", "11719270 70 18131630055177899622", "11991303 11 16558460989253949132", "12107183 9 17687742740312971314", "12236239 1 17967251987769984314", "125118 31 18335422400629010436", "12616971 3 16443353095493739534", "12788726 201 17631451159949680665", "13668630 136 11455884754684746917", "13911987 19 17060339621841056743", "14556957 393 16128108826912898792", "14933364 13 18412266133731364148", "15183329 4 18060421287535362792", "15196674 1 18410856559835299690", "15461852 350 17846495972024544077", "15778101 99 18409731759635042875", "16989713 51 17487330688764137175", "17093844 174 18187082875856511793", "17844677 252 18411707616142000832", "17980427 23 17967537912380306711", "20281389 69 18186801340064813924", "20511986 3 18041268894543990111", "20681677 155 18259985968366351587", "21033648 29 18200863067634778936", "21130935 74 18260265252931314786", "21150785 3 16917345952525911189", "21236236 1 18411699898771611159", "21267235 1 18336271236622248819", "21792961 116 17775293734146423396", "221357 26 17846500310179188240", "23559900 14 18342450469888878305", "24771293 8 18187645873208217268", "300161 21 18261390027366255895", "3004659 81 18336830797645980962", "34797466 226 17989495112721926958", "34934 24 18408600340790514707", "3545911 37 18410576167026544543", "4073 2 18187369856723443970", "4214541 1 18410293605776470863", "445580 37 18411711980087548444", "5104073 3 18187646868817508874", "542803 24 17240486905265219854", "5758199 1 17676487272477463984", "59682541 35 18187375341849907121", "5969126 39 18198616821921488103", "59755656 520 16950285100470224971", "6327066 14 18264201427786937237", "6328613 192 18413672392182260385", "636775 72 18412542119661671992", "67856867 119 18115875268135843684", "7226269 152 18343304726447452745" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47493, 10, -2 }, { 2088, 10, -2 }, { 249, 10, -2 }, { 66, 10, -2 }, { 1434, 10, -2 }, { 15, 10, -2 }, { -1, 10, -2 }, { 1216, 10, -2 }, { -31, 10, -2 }, { -166, 10, -2 }, { 9, 10, -2 }, { 16, 10, -2 }, { 2, 10, -2 }, { 102, 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 { 1022103, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2651, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "31", "1 -0.11", "10 0.21", "11 0.21", "12 -0.15", "13 -0.15", "14 0.44", "15 0.2", "16 0.09", "17 0.54", "18 0.18", "19 -0.15", "2 -0.11", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.28", "25 0.15", "26 0.15", "27 0.37", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.57", "6 -0.57", "7 -0.49", "8 0.08", "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 { 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "5 1 5 8 10 14 rings", "5 2 6 9 11 15 rings", "6 16 19 20 21 22 23 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 24, 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 } } }