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Showing structure for BMDB0096016 (Salsolinol 1-carboxylate)
7055179 -OEChem-09042100433D 29 30 0 1 0 0 0 0 0999 V2000 -2.0711 2.4182 -0.0339 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4074 0.9280 -1.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 2.0638 0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0218 -0.4135 -0.2994 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -1.1330 -0.0070 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6188 0.1299 0.3345 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7278 -2.3945 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 -0.0158 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 -2.5067 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 -1.2751 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 0.5269 1.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 1.2746 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 1.0943 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 -1.3886 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 0.9660 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6763 -0.2744 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 -1.1793 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 -1.0833 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 -3.2184 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 -2.3584 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 -2.6666 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 -3.3855 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7289 -0.2659 2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 1.4240 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0665 0.7140 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 2.0728 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 -2.3561 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 2.8358 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4366 0.4574 -0.1720 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 28 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 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 1 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 7055179 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 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 0.45 18 0.45 2 -0.9 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 4 -0.53 5 -0.91 6 0.54 7 0.5 8 -0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 3 1 2 12 anion 6 5 6 7 8 9 10 rings 6 8 10 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 18 > <PUBCHEM_CONFORMER_ID> 006BA74B00000002 > <PUBCHEM_MMFF94_ENERGY> 44.8238 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.748 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18340204189171244192 10967382 1 18051133592635406514 11206711 2 18410858801681654062 12138202 97 18113889425629111351 12730499 353 17900255300570223717 12932764 1 18187089459714361386 13024252 1 15719391763302534179 13140716 1 18341334470018361354 13299463 15 18343012328804210751 13380535 76 18338511920216390799 14614273 12 18265610077188736351 15279308 100 18409446951848191108 15490181 7 18407759222589451490 15775835 57 18261680280944772794 15852999 172 18197467741115299250 16945 1 18339927013293136634 17844478 74 18189068631920397131 18186145 218 18201447960818883496 18219364 16 18337401417677425801 200 152 17774996921055768847 20510252 161 18269837677996603946 21160774 45 18125154093885621703 21296965 12 17968373434117247717 21501502 16 18269000941353376066 21524375 3 18115865192279346511 2334 1 18268712895139889098 23559900 14 18271251522314461782 25 1 18048877390443495149 2748010 2 18341332309517968190 5084963 1 18341896332902042234 5255222 1 17911798282216228624 528886 8 18268144266828310936 63268167 104 18128254476263146426 6333449 129 18408039602296429263 74978 22 18410007719894773056 81228 2 18118966038276125219 > <PUBCHEM_SHAPE_MULTIPOLES> 300.81 4.63 2.54 1.02 3.33 0.57 -0.04 -1.1 0.27 -0.81 0.08 -0.83 -0.28 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 647.75 > <PUBCHEM_SHAPE_VOLUME> 164.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096016 (Salsolinol 1-carboxylate)
