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Showing structure for CHEM027085: Ethyl 3-methyl-9H-carbazole-9-carboxylate
10354902 -OEChem-09042104533D 34 36 0 0 0 0 0 0 0999 V2000 -2.7659 0.9679 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 2.6864 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 0.4937 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 -0.4679 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 0.7540 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 -1.5008 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 -0.9006 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9395 -0.4836 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5753 1.9652 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 0.7165 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 -2.9110 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8718 -1.7093 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 1.9262 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 1.5017 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 -3.6996 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 -3.1025 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 0.6954 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8431 1.9105 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1567 1.1580 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 -1.4336 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 2.9322 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 -3.3888 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8733 -1.2959 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 2.8651 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 -4.7822 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 -3.7222 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -0.1787 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5511 1.5812 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5172 0.6668 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 2.5404 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 2.5402 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0038 1.8493 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2277 0.5093 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2302 0.5096 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 14 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10354902 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 9 2 6 4 3 8 5 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.43 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 0.73 15 -0.15 16 -0.15 17 0.14 18 0.28 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 0.29 5 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 5 3 4 5 6 7 rings 6 4 5 8 9 10 13 rings 6 6 7 11 12 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 009E00D600000001 > <PUBCHEM_MMFF94_ENERGY> 48.2811 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.465 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18126825292717664248 10411042 1 17545884188685700290 10493431 412 18411419501066904713 10693767 8 17842549644045737879 10967382 1 18338517421910948996 1100329 8 18339360867773855552 11680986 33 18264501602180900795 116883 192 18124318473965578638 12553582 1 17473268046729296222 12730499 353 18264777563036703865 13052359 8 18336827588571993019 13140716 1 18410004468235278120 13380535 76 18412544288518890094 13583140 156 16805591582226220617 13836976 161 18333735693482446477 138480 1 17473825026662410275 14178342 30 18192692640105833296 14787075 74 18201995543395442781 14790565 3 18339089202334001000 14866123 147 18410008866572628114 15042514 8 18336548317082323362 16752209 62 18267577086501167826 16945 1 18338517426253415042 19427546 20 18046637965037335956 19591789 44 18122347874303405430 20510252 161 18198626733908642664 20602899 9 15554448513217983876 20645477 70 18046338635965964901 21041028 32 17684942683871953835 21197605 99 18337967783238175851 21267235 1 17905053899794217378 21501502 16 18191870235241146228 21524375 3 18260549987349696504 221490 88 17904770981776443475 22182313 1 18267891452311336863 2334 1 18266741474648430057 23402539 116 18343293803532988909 23557571 272 18127985298284427436 23558518 356 17972879447579834256 23559900 14 17689143518543404241 2748010 2 18339087097783227383 3060560 45 18337671893205981292 3091708 16 9196064016385565283 335352 9 18410573968678470622 33824 294 18265053540212344689 350125 39 18265902534492034809 352729 6 18411422825313238160 474229 33 18409167710412606385 5104073 3 18337382872810748992 54173680 148 18194119844299464738 5486654 2 18411985754066701389 69090 78 18410008831975057865 7364860 26 18050849914250841183 81228 2 17902503023625968857 8272917 22 18124880049877748061 9709674 26 18271529809866100670 > <PUBCHEM_SHAPE_MULTIPOLES> 374.29 7.27 3.93 0.6 0.21 3.19 0 -5.62 0.01 -2.43 0 0.02 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 823.192 > <PUBCHEM_SHAPE_VOLUME> 204.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027085: Ethyl 3-methyl-9H-carbazole-9-carboxylate
