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Showing structure for CHEM043808: tulobuterol
5606 -OEChem-10111914223D 33 33 0 1 0 0 0 0 0999 V2000 1.5586 2.5355 -0.6737 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 -1.3873 -1.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3052 -0.0583 -0.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3862 0.0613 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0107 -0.0523 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 -0.1729 -1.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7268 0.0394 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 -1.1253 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2309 1.3787 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4799 -0.1679 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1813 1.0128 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -1.3838 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4282 0.9774 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 -1.4189 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9575 -0.2384 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3545 0.7119 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 0.8633 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -0.9072 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 0.6247 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8527 -0.8896 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5677 0.1150 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8076 0.8754 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 -1.0440 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 -2.0782 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 -1.1927 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0873 2.2297 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1391 1.5858 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 1.3696 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 -2.3167 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 -1.4021 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0001 1.8885 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 -2.3650 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -0.2659 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5606 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 20 23 4 21 13 5 17 12 11 22 19 16 6 14 3 15 18 8 7 1 9 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.18 10 -0.14 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.36 2 -0.68 29 0.15 3 -0.9 30 0.4 31 0.15 32 0.15 33 0.15 4 0.27 5 0.27 6 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 2 donor 1 3 cation 1 3 donor 4 4 7 8 9 hydrophobe 6 10 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 000015E600000002 > <PUBCHEM_MMFF94_ENERGY> 33.9893 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.448 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18041002851241985465 10465860 228 17488473974497405206 10498660 4 14620525467379646507 10980938 120 18410571799482699964 11543360 7 10519692389322508305 11715629 250 12031788024496397299 12162725 195 18342181055227521489 12251169 10 18410292527439135735 12346177 29 16515681182804555115 124424 183 18186516584091648829 12500047 106 17530676607143243947 12507557 5 18408884066140093585 12633257 1 18186524280430424545 13296908 3 13840276921873310749 13705890 14 8574709100824558938 14252887 29 18409727318950316202 14289901 80 18336551628581093683 15375462 478 18413386523079296885 15501101 241 17676206887963536580 15775835 57 17632573872510630504 17041 49 18334585598542934497 18186145 218 18337119985887732339 19050596 39 18341617048806941523 19107657 47 18409162208290591733 192875 21 18341889689036339977 19862831 5 10809343325764947104 200 152 18341885321275827855 20233049 118 17561363985100987336 20279233 1 17603866693720421587 20281407 28 16877661236352733834 20361792 2 14129059244167054807 20559304 39 18411423920836269572 20645477 70 18260822674860580543 20871998 22 18265894649522923062 21524375 3 17132111355345253463 22169311 14 17967253109109590601 22485316 2 16298383556659931794 23184049 59 18342733001432389550 23382010 3 9438817488053637004 23402539 116 18340476816968707197 23557571 272 14333122022772022253 23559900 14 18113336422661574939 26918003 58 18186232931270970825 2748010 2 18051675669506783604 276578 36 17203894050328552318 3268164 11 15482661361056078625 351380 180 18335133185893943813 5281201 14 11887681688136901666 > <PUBCHEM_SHAPE_MULTIPOLES> 299.71 8.27 1.82 1.21 5.38 0.82 0.15 -0.42 -2.57 -1.18 0 0.38 -0.21 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 598.05 > <PUBCHEM_SHAPE_VOLUME> 179.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043808: tulobuterol
