PC-Compound ::= { id { id cid 9591079 }, 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 { br, s, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23 }, aid2 { 24, 20, 24, 10, 12, 25, 12, 18, 6, 11, 18, 8, 18, 32, 19, 10, 11, 13, 15, 12, 14, 26, 16, 17, 16, 27, 28, 29, 30, 31, 20, 22, 21, 23, 33, 34, 35, 36, 24, 37 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single } }, stereo { planar { left 8, ltop -1, lbottom 7, right 19, rtop 22, rbottom 20, parity opposite, type planar } }, 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 { { -66059, 10, -4 }, { -43709, 10, -4 }, { 20944, 10, -4 }, { 1773, 10, -4 }, { 2163, 10, -3 }, { 8813, 10, -4 }, { -13887, 10, -4 }, { -23682, 10, -4 }, { 37398, 10, -4 }, { 34662, 10, -4 }, { 24867, 10, -4 }, { 14944, 10, -4 }, { 50832, 10, -4 }, { 61023, 10, -4 }, { 44769, 10, -4 }, { 58015, 10, -4 }, { 75276, 10, -4 }, { -361, 10, -4 }, { -3597, 10, -3 }, { -46668, 10, -4 }, { -58925, 10, -4 }, { -39843, 10, -4 }, { -66464, 10, -4 }, { -5938, 10, -3 }, { 16089, 10, -4 }, { 53193, 10, -4 }, { 42448, 10, -4 }, { 66004, 10, -4 }, { 76517, 10, -4 }, { 81742, 10, -4 }, { 78706, 10, -4 }, { -15621, 10, -4 }, { -62606, 10, -4 }, { -37018, 10, -4 }, { -50574, 10, -4 }, { -34702, 10, -4 }, { -76567, 10, -4 } }, y { { -35128, 10, -4 }, { -12556, 10, -4 }, { -14339, 10, -4 }, { 427, 10, -4 }, { 20681, 10, -4 }, { 23722, 10, -4 }, { 17804, 10, -4 }, { 8716, 10, -4 }, { 893, 10, -4 }, { -1283, 10, -3 }, { 7532, 10, -4 }, { -2078, 10, -4 }, { 514, 10, -3 }, { -4442, 10, -4 }, { -22503, 10, -4 }, { -18042, 10, -4 }, { -9, 10, -4 }, { 13724, 10, -4 }, { 12974, 10, -4 }, { 2992, 10, -4 }, { 4685, 10, -4 }, { 27586, 10, -4 }, { -7384, 10, -4 }, { -17564, 10, -4 }, { -23201, 10, -4 }, { 15744, 10, -4 }, { -33097, 10, -4 }, { -25418, 10, -4 }, { 9404, 10, -4 }, { -7397, 10, -4 }, { 143, 10, -3 }, { 2777, 10, -3 }, { 13854, 10, -4 }, { 32963, 10, -4 }, { 28825, 10, -4 }, { 32005, 10, -4 }, { -8448, 10, -4 } }, z { { 3298, 10, -4 }, { 528, 10, -3 }, { -297, 10, -4 }, { 433, 10, -4 }, { 748, 10, -4 }, { 1023, 10, -4 }, { 1202, 10, -4 }, { 107, 10, -4 }, { -68, 10, -4 }, { -445, 10, -4 }, { 306, 10, -4 }, { 162, 10, -4 }, { -128, 10, -4 }, { -56, 10, -3 }, { -879, 10, -4 }, { -927, 10, -4 }, { -632, 10, -4 }, { 863, 10, -4 }, { 477, 10, -4 }, { -725, 10, -4 }, { -6176, 10, -4 }, { 1874, 10, -4 }, { -5467, 10, -4 }, { 53, 10, -3 }, { -494, 10, -4 }, { 138, 10, -4 }, { -1172, 10, -4 }, { -1281, 10, -4 }, { 4831, 10, -4 }, { 4224, 10, -4 }, { -10926, 10, -4 }, { 1471, 10, -4 }, { -10594, 10, -4 }, { -7223, 10, -4 }, { 3516, 10, -4 }, { 10461, 10, -4 }, { -9218, 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 "0092592700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 596382, 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 { 50969, 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 { "10391435 84 18338225051024396683", "10595046 47 18337392647792258472", "10740516 88 17129035872075585574", "11089746 13 13262403279742669206", "11135609 99 18340486776122738647", "11315181 36 18272933813258576081", "11315621 136 18261113040783064575", "11524674 6 16558746824192261535", "11578080 2 16628535129367937162", "117089 54 18046353191700646747", "11963148 33 18410005529531186670", "12236239 1 18130224848777570184", "12516196 113 18272086084860199048", "12623949 98 17631462163983272094", "12760667 363 18343020000385830681", "13383668 362 18339061724557262930", "13402501 40 18409449189436845131", "1361 4 18409729517647050082", "13631057 29 18410573998690610979", "13685833 64 18412545409595038089", "13862211 1 18337108973892246298", "14178184 131 18058447776440225711", "14211702 104 18272097062717694367", "14251732 16 18413106156689282888", "14461889 52 18412537730974436674", "14931854 50 17894899768584064899", "15183329 4 18187362112807511091", "15196674 1 18339361864168877080", "15250474 111 18115579323656990491", "15352361 1 18410856564573125313", "15728490 51 18271523187016000086", "15927050 60 17696748136362189196", "17492 89 18337672044395019045", "17780758 139 17989495113360152659", "17857418 61 18411138030828000077", "18335252 98 18272090492324832734", "18681886 176 18411131459222342312", "20028762 73 18343018878619606294", "21033650 10 16660635221127940677", "21049683 271 18340488958815989856", "21054139 6 18113054934884748426", "21130935 74 18270116804428498746", "21197605 99 18342177821123033030", "21236236 1 18340207397654200209", "21267235 1 18413393141570938189", "21623969 137 17846500309546166278", "22149856 69 18201731617401448448", "22393880 68 18041267821429484907", "22896161 15 18411981364905017156", "23424784 1240 18200888291920517511", "23522609 53 18123223214176986857", "23559900 14 18410284848824074801", "2838139 119 8286195033450943939", "3004659 81 18186797006964921745", "335352 9 18410570666371229693", "34797466 226 16845292757410466700", "4015057 19 17968388930254529705", "4073 2 18335989674886024611", "4214541 1 18411136892830932913", "4325135 7 18407760331007239316", "439807 62 18335423521715564979", "465052 167 18202003222548658870", "5104073 3 18201434731760612360", "54583773 228 18189062061496199292", "5718773 13 18268145539141625919", "59682541 35 18201144521817057378", "636775 8 18342469127669859062", "6431902 208 18412260649554343855", "7495541 125 17918269870092037152", "8863177 126 18342173431681786987", "999808 66 18187937200903130307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47381, 10, -2 }, { 2078, 10, -2 }, { 302, 10, -2 }, { 66, 10, -2 }, { 16, 10, -1 }, { 72, 10, -2 }, { 0, 10, 0 }, { 1281, 10, -2 }, { -119, 10, -2 }, { 411, 10, -2 }, { 28, 10, -2 }, { 34, 10, -2 }, { 6, 10, -2 }, { 52, 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 { 1022495, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2662, 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 "2012.02.08" }, value ivec { 1, 16, 6, 11, 7, 10, 4, 13, 5, 12, 8, 15, 2, 9, 3, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.06", "10 -0.15", "11 0.26", "12 0.11", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.14", "18 0.72", "19 0.47", "2 -0.08", "20 -0.05", "21 -0.15", "22 0.06", "23 -0.15", "24 0.1", "25 0.27", "26 0.15", "27 0.15", "28 0.15", "3 0.03", "32 0.4", "33 0.15", "37 0.15", "4 -0.57", "5 -0.26", "6 -0.31", "7 -0.46", "8 -0.49" } }, { 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 { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 hydrophobe", "1 3 cation", "1 3 donor", "1 7 donor", "1 8 acceptor", "4 4 6 7 18 cation", "5 2 20 21 23 24 rings", "5 3 9 10 11 12 rings", "6 4 5 6 11 12 18 rings", "6 9 10 13 14 15 16 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } }