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Showing structure for BMDB0096142 (Endalin)
355450 -OEChem-09292111453D 28 29 0 1 0 0 0 0 0999 V2000 2.3085 2.5255 -0.5962 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 0.1754 0.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 1.8572 1.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 -2.5460 0.7209 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 -0.4728 0.1076 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 -0.9244 0.3734 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 0.7472 0.0136 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 -0.9114 0.1457 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4717 -1.3786 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 -1.0252 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8849 0.2939 -0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1677 0.6189 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 0.8359 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 -1.3761 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 1.2674 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 0.3130 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 -1.7090 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -2.4428 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 -0.8223 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4187 -0.9401 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -1.7892 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6241 1.1161 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4005 -0.1390 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0131 0.7036 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 1.5039 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 1.7676 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 0.1189 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 1.7021 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 15 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 355450 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 26 9 18 29 7 16 14 21 13 23 1 25 15 22 10 5 27 28 2 17 30 20 8 11 3 24 31 4 12 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.15 11 0.28 12 0.28 13 -0.04 14 0.84 15 0.16 16 0.49 2 -0.56 25 0.15 26 0.4 27 0.4 28 0.4 3 -0.68 4 -0.57 5 -0.47 6 -0.66 7 -0.85 8 0.58 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 donor 1 7 donor 5 2 8 9 10 11 rings 6 5 6 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00056C7A00000006 > <PUBCHEM_MMFF94_ENERGY> 39.4 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.645 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 228 18339084791390999290 10980938 120 18334853879295416874 11031198 65 18113624468980699878 11471102 20 18261667103969180614 12500047 106 17275378820029856078 12553582 1 17831004737568412226 14144814 61 18409722954762181943 15279307 12 18341608235307742495 15442244 35 18195524787999420019 15775835 57 18342177769355935365 16752209 62 17488725879305090359 16945 1 18260818289635375518 17844478 74 17168141200589198373 18186145 218 18335697282286933892 201361 129 18409449171945317435 20233049 118 17632292341747000073 20645476 183 18201716267236292319 21524375 3 18337952401873150343 22854114 111 18335421257502493225 23402539 116 17489864929953315429 23402655 69 18411411796159196621 23557571 272 17203325671188023139 23559900 14 16917349234566629882 23598291 2 18270949147003729751 25 1 18260266356452396938 2748010 2 17900829563203218902 474 4 18334012830172747289 528886 8 18334568083882299970 633830 44 18410299142042134924 7364860 26 18270681957119809406 77492 1 18271796930539972319 7832392 63 18342737407678555412 81228 2 16313257483836290666 84936 182 18127687347486537600 9981440 41 17477188901173616904 > <PUBCHEM_SHAPE_MULTIPOLES> 289.45 7.09 2.07 0.93 1.58 0.05 0.1 3.04 -0.54 -0.46 -0.11 0.54 -0.12 -1.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 608.913 > <PUBCHEM_SHAPE_VOLUME> 163.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096142 (Endalin)
