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Showing structure for CHEM017306: 3-Amino-9-ethylcarbazole
8588 -OEChem-09292106153D 30 32 0 0 0 0 0 0 0999 V2000 -0.5627 1.2287 0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 -1.4589 -0.1678 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 0.7450 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 0.2078 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 -0.6373 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7576 -0.9769 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 2.6259 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 -1.3815 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 1.4229 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 0.2455 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 -2.1866 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 -0.7175 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1126 0.6641 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 3.3496 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5601 -0.9657 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 -2.1650 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8282 2.6866 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1274 3.1016 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7845 -2.4599 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 2.4988 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 1.1732 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 -3.1301 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0729 1.1736 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 3.3169 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 4.3993 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 2.8975 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -0.9704 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4222 -3.0952 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1467 -0.9866 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2174 -2.4623 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 12 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 11 2 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 2 0 0 0 0 8 19 1 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8588 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 0.05 10 -0.15 11 -0.15 12 0.1 13 -0.15 15 -0.15 16 -0.15 19 0.15 2 -0.9 20 0.15 21 0.15 22 0.15 23 0.15 27 0.15 28 0.15 29 0.4 3 -0.15 30 0.4 4 -0.15 7 0.26 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 2 cation 1 2 donor 5 1 3 4 5 6 rings 6 3 5 8 9 12 13 rings 6 4 6 10 11 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0000218C00000001 > <PUBCHEM_MMFF94_ENERGY> 43.5776 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.625 > <PUBCHEM_SHAPE_FINGERPRINT> 10618630 7 18411419539832185222 10967382 1 18123469650656392059 11132069 177 18343297080619428914 12032990 46 18338520840884661043 13132413 78 18196094562898851189 13140716 1 18412267263202417795 13583140 156 14189287119518802895 14648413 74 17758675942351766147 15196674 1 18412826923216177715 15442244 35 18341617044132295995 15536298 74 18200595907879114882 16752209 62 18192416494481845067 16945 1 18338793416588595778 17804303 29 18343026553915288574 193761 8 17834677093661862195 19591789 44 17259918320769929875 19868273 325 18337389447693222921 20510252 161 18271523092062561104 20711985 365 18410010996617372132 21029758 27 18263094343498438427 21267235 1 18340216274755943699 21501502 16 18412553093576549168 21524375 3 17611189251856093377 221490 88 17831863821511601371 2334 1 18195808685300924659 23402539 116 18272080579155087935 23463225 33 18340207500205881542 23552423 10 17690842680625316655 23559900 14 18342170051879810384 238 59 16093723468949050317 2748010 2 18268425905019040423 3071541 158 18118960536707985469 3091708 16 9135807493470454433 335352 9 18340207367040653791 34934 24 18268137824361659451 427121 178 15764761873856688531 5104073 3 18341333370074555202 559249 180 17829045417112525834 6992083 37 18270698540246515185 7364860 26 17764027261044053185 81228 2 18408892814809108137 8809292 202 18408045125693521922 > <PUBCHEM_SHAPE_MULTIPOLES> 319.31 5.58 3.06 0.69 2.31 2.26 -0.04 -3.19 -0.06 -1.18 -0.52 -0.07 0.21 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 710.829 > <PUBCHEM_SHAPE_VOLUME> 172.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017306: 3-Amino-9-ethylcarbazole
