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Showing structure for BMDB0096015 (Salsoline-1-carboxylate)
6999659 -OEChem-09042100433D 32 33 0 1 0 0 0 0 0999 V2000 2.5732 1.0633 -1.7515 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8586 2.6144 -0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 1.4333 -0.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 -1.2448 -0.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 -0.8055 0.1902 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7713 0.3315 0.3455 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3293 -0.0898 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -2.1134 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0541 -2.5250 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.4503 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 0.9243 1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 1.4470 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 0.8632 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 -1.8198 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0313 0.4819 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 -0.8588 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6353 1.7484 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6594 -0.5531 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 -0.9265 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 -1.9907 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 -2.8307 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 -3.4409 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 -2.7569 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9768 1.3083 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 1.7430 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 0.1695 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 1.9180 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 -2.8671 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1940 -0.4502 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9076 2.1699 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 0.8599 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4111 2.4953 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 16 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 M CHG 2 1 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 6999659 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 2 4 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.9 10 -0.14 12 0.91 13 -0.15 14 -0.15 15 0.08 16 0.08 17 0.28 18 0.45 19 0.45 2 -0.9 27 0.15 28 0.15 29 0.45 3 -0.36 4 -0.53 5 -0.91 6 0.54 7 -0.14 8 0.5 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 3 1 2 12 anion 6 5 6 7 8 9 10 rings 6 7 10 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 9 > <PUBCHEM_CONFORMER_ID> 006ACE6B00000003 > <PUBCHEM_MMFF94_ENERGY> 58.9135 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.745 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 17548419198399394256 10967382 1 18123184593867009955 12326174 3 17168411727931602728 12491281 212 18262529194152626401 12696612 119 18336543807160986015 12932764 1 17917711352829539123 13132413 78 18268705018196228990 13140716 1 18340482253885912947 13380535 21 18339936930562507619 14178342 30 18340188744157430003 15490181 8 18335419122719423258 15775835 57 18413394215333906665 16945 1 18195242445497487147 18186145 218 18273500065556538101 20510252 161 17908430503944104953 20511035 2 18271514338729495698 20559304 39 18337100258860238266 20671657 1 18339648845219847193 21029758 27 17759535373565807894 21501502 16 18410856542866355623 21524375 3 17969783179944320804 22094290 62 18337952277355937497 22802520 49 17836954534688637814 2334 1 18411695500287211095 23419403 2 16184896119785304978 23463225 33 18337105670603635019 23552423 10 18408036308141272919 23557571 272 17274814809224728675 2748010 2 18267292158323284991 350125 39 18411700984965690427 53812653 8 18193277622429021334 7364860 26 18412257367987943122 7832392 63 18268989787133319755 8030462 33 18340763844641994095 81228 2 17185606152501591834 > <PUBCHEM_SHAPE_MULTIPOLES> 321.39 5.2 2.69 1.1 3.82 0.34 0.1 -1.24 0.26 -0.65 -0.03 -0.58 -0.45 -1.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 685.928 > <PUBCHEM_SHAPE_VOLUME> 178.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096015 (Salsoline-1-carboxylate)
