PC-Compound ::= { id { id cid 2794535 }, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 10, 17, 22, 8, 10, 12, 5, 11, 23, 6, 7, 9, 10, 8, 13, 14, 11, 15, 16, 19, 24, 25, 18, 26, 17, 27, 20, 28, 21, 29, 18, 30, 31, 32, 33, 21, 34, 35, 36, 37, 38 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 { { 13092, 10, -4 }, { -50465, 10, -4 }, { -7817, 10, -4 }, { 14168, 10, -4 }, { 5493, 10, -4 }, { 12867, 10, -4 }, { -8985, 10, -4 }, { -15565, 10, -4 }, { 2666, 10, -3 }, { 6377, 10, -4 }, { 27163, 10, -4 }, { -14956, 10, -4 }, { -16302, 10, -4 }, { -29605, 10, -4 }, { 38819, 10, -4 }, { 39198, 10, -4 }, { -3685, 10, -3 }, { -30223, 10, -4 }, { -17833, 10, -4 }, { 50928, 10, -4 }, { 51091, 10, -4 }, { -57255, 10, -4 }, { 1155, 10, -3 }, { -23905, 10, -4 }, { -8519, 10, -4 }, { -1133, 10, -3 }, { -35371, 10, -4 }, { 38915, 10, -4 }, { 39331, 10, -4 }, { -35246, 10, -4 }, { -8598, 10, -4 }, { -24327, 10, -4 }, { -22806, 10, -4 }, { 60302, 10, -4 }, { 60603, 10, -4 }, { -55046, 10, -4 }, { -55248, 10, -4 }, { -67993, 10, -4 } }, y { { -27539, 10, -4 }, { 6674, 10, -4 }, { -17062, 10, -4 }, { 17806, 10, -4 }, { 7282, 10, -4 }, { -4305, 10, -4 }, { 7618, 10, -4 }, { -4839, 10, -4 }, { -696, 10, -4 }, { -17269, 10, -4 }, { 13229, 10, -4 }, { -2976, 10, -3 }, { 19525, 10, -4 }, { -4926, 10, -4 }, { -7836, 10, -4 }, { 20336, 10, -4 }, { 6992, 10, -4 }, { 19177, 10, -4 }, { -35755, 10, -4 }, { -854, 10, -4 }, { 13022, 10, -4 }, { 19179, 10, -4 }, { 27536, 10, -4 }, { -28908, 10, -4 }, { -36803, 10, -4 }, { 29149, 10, -4 }, { -14095, 10, -4 }, { -18659, 10, -4 }, { 31146, 10, -4 }, { 2876, 10, -3 }, { -37306, 10, -4 }, { -2926, 10, -3 }, { -45442, 10, -4 }, { -6341, 10, -4 }, { 1825, 10, -3 }, { 25639, 10, -4 }, { 24125, 10, -4 }, { 17054, 10, -4 } }, z { { -2786, 10, -4 }, { -692, 10, -4 }, { -2172, 10, -4 }, { 1016, 10, -4 }, { 24, 10, -4 }, { -855, 10, -4 }, { -126, 10, -4 }, { -1244, 10, -4 }, { -379, 10, -4 }, { -2022, 10, -4 }, { 799, 10, -4 }, { -3316, 10, -4 }, { 778, 10, -4 }, { -1418, 10, -4 }, { -822, 10, -4 }, { 1553, 10, -4 }, { -512, 10, -4 }, { 582, 10, -4 }, { 10294, 10, -4 }, { -75, 10, -4 }, { 1096, 10, -4 }, { 277, 10, -4 }, { 1801, 10, -4 }, { -9535, 10, -4 }, { -8739, 10, -4 }, { 1641, 10, -4 }, { -2051, 10, -4 }, { -1731, 10, -4 }, { 2465, 10, -4 }, { 1322, 10, -4 }, { 15972, 10, -4 }, { 16247, 10, -4 }, { 9205, 10, -4 }, { -413, 10, -4 }, { 1662, 10, -4 }, { -8287, 10, -4 }, { 9842, 10, -4 }, { -2, 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 "002AA42700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 648091, 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 { 40796, 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 { "10319926 262 18126544934358571488", "10411042 1 17618222153477109935", "10493431 412 18410857663921352685", "10616163 171 18339081609269015550", "10906281 52 18201174194723289997", "10967382 1 18411699846424706652", "1100329 8 18338799025737302249", "11370993 70 18411134714617394925", "12592029 89 18337110060144588586", "12788726 201 17828198032427473658", "12838862 33 18267564884378124328", "13140716 1 18267026243865050546", "13380535 76 18412826867328816447", "133893 2 15911389479855595382", "138480 1 17546446678697533511", "14787075 74 18272927224551721613", "14790565 3 18411706456617629041", "15042514 8 18263930006764098859", "15196674 1 18411981385804834252", "15927050 60 18409729543237791699", "16945 1 18411144636007822398", "19591789 44 18193838141816113990", "200 152 17989483009557204189", "20510252 161 18126570252367601050", "20602899 9 15769776883481924239", "21033648 29 18335966606686178189", "21236236 1 18341612685057228959", "21267235 1 18340495482131898684", "21859007 373 17825079564259429604", "22182313 1 18127715865895303278", "22224240 67 18411426103465360609", "23227448 37 18340486758905471902", "2334 1 17979355587856881390", "23402539 116 18271800237707066485", "23558518 356 17827639467582452208", "23559900 14 18343864442427480900", "2748010 2 18052534662322463447", "335352 9 18411699855647735326", "34934 24 18409443713542849288", "350125 39 18266178331501037012", "352729 6 18340775930505800678", "3545911 37 18412545423007863364", "3759504 43 18333449854855684567", "4214541 1 18411136978492596692", "4340502 62 18410862032055891661", "474 4 18340206276641173889", "474229 33 18411418410619627357", "495365 180 17203034271327933776", "5104073 3 18265043808069777272", "59755656 215 18339365149744863020", "59755656 520 18261106370308866727", "69090 78 18411697690377660180", "7364860 26 18198342849186506742", "8272917 22 18198626523761304013", "9709674 26 18343306989568124638" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43105, 10, -2 }, { 997, 10, -2 }, { 33, 10, -1 }, { 67, 10, -2 }, { 3, 10, -1 }, { 286, 10, -2 }, { -5, 10, -2 }, { -65, 10, -1 }, { -2, 10, -1 }, { -196, 10, -2 }, { -41, 10, -2 }, { -8, 10, -2 }, { 19, 10, -2 }, { 36, 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 { 967458, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2294, 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 { 1, 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 { "28", "1 -0.57", "10 0.72", "11 -0.15", "12 0.3", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "23 0.27", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.48", "30 0.15", "34 0.15", "35 0.15", "4 0.03", "5 -0.2", "6 -0.09", "7 0.05", "8 0.12" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "5 4 5 6 9 11 rings", "6 3 5 6 7 8 10 rings", "6 7 8 13 14 17 18 rings", "6 9 11 15 16 20 21 rings" } } }, count { heavy-atom 22, 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 } }