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Showing structure for CHEM043809: etafedrine
10734 -OEChem-10101915183D 33 33 0 1 0 0 0 0 0999 V2000 0.2443 -0.5918 1.8389 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 0.1037 0.1374 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1184 -0.0708 -0.3773 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0985 0.2936 0.7250 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9757 -1.5169 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -0.2263 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3437 0.1959 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 1.4726 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 -0.1082 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 1.3074 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 -1.0025 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2838 1.2177 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3476 -1.0923 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 0.0178 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 0.5894 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 1.3109 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 -1.7114 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 -2.2404 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 -1.7553 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -1.2727 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 0.3949 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 1.6686 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 1.6801 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 2.2184 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 0.9302 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 -0.5906 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5649 -0.6063 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 2.2449 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 -1.8858 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 -0.5364 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7761 2.0816 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8897 -2.0269 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0145 -0.0523 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10734 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 10 3 18 34 23 26 7 17 2 25 29 16 9 30 33 32 22 4 31 5 28 35 24 36 21 6 20 15 8 1 12 13 11 19 27 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 2 -0.81 28 0.15 29 0.15 3 0.27 30 0.4 31 0.15 32 0.15 33 0.15 4 0.42 6 0.27 7 -0.14 8 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 2 cation 6 7 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 000029EE0000000A > <PUBCHEM_MMFF94_ENERGY> 39.627 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18412258437155556301 12251169 10 11314320437969755053 124424 183 18333736801794550370 12897270 3 18342739606849491005 12932764 1 18334858315964868507 13690532 89 17917716777758362558 14943859 89 17530969072487506440 14993402 34 15864071000695693958 15219456 202 18343580780442024169 15375462 189 15123791768844106062 15775835 57 17313101917370190917 16945 1 18114464564710157707 18175812 5 18412825819324998468 18186145 218 18343303673410078496 18534176 82 18334300889666664635 1986462 14 18408606958960188333 200 152 17203609272152355438 20201158 50 18273217478082869767 20279233 1 18343868813738791910 20300324 65 18260269667814043117 20361792 2 15195277612672466081 20645477 56 18334858265127290141 20645477 70 17775568619783660934 20671657 53 17846507993548431492 20711985 327 13901903414654393842 20871999 31 18336817650840323967 21061003 4 17775010128169784065 21119208 17 18413671309417491356 21501502 16 18125722292484101387 22485316 2 13686302348458978612 23402539 116 18114177540477497191 23402655 69 18271520884560277037 23557571 272 18335709351377150639 23559900 14 18334012809467933720 265663 24 18186235126310690010 305870 269 16878499021368895523 4028521 119 18114174216489561629 449060 50 8646768893838256690 57812782 119 18413109472177071644 6333449 129 18409167705959357581 7364860 26 17971460819650052123 > <PUBCHEM_SHAPE_MULTIPOLES> 277.26 7.83 1.37 1.07 3.74 0.06 0.28 0.26 -2.02 -0.31 -0.09 0.09 -0.08 0.69 > <PUBCHEM_SHAPE_SELFOVERLAP> 558.556 > <PUBCHEM_SHAPE_VOLUME> 164.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043809: etafedrine
