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Showing structure for BMDB0001498 (Inositol 1,4,5-trisphosphate)
439456 -OEChem-03112023123D 39 39 0 1 0 0 0 0 0999 V2000 0.6358 -2.7379 -0.1607 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 0.6905 0.3727 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6178 0.0293 0.6321 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 -1.3974 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2064 1.2907 -0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3777 0.4638 -0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 1.7708 1.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 0.1010 -2.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 2.6238 -1.9068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 -2.5972 -1.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 -3.8773 -0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 0.4962 1.9404 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5508 1.9736 0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 -1.1821 1.5229 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6009 -0.7226 -0.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -3.0000 0.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1063 -0.5261 -0.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 1.1458 1.4091 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 -0.2288 0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2065 0.3730 -0.6885 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4526 1.4219 0.2025 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4996 0.7512 1.2023 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2587 1.0763 -1.6723 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6772 2.0616 -0.9579 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2022 -0.5330 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 -0.4090 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 2.2204 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 0.2062 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 1.6348 -2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0783 2.8897 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 2.3375 2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 -0.4740 -2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 3.0417 -2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 -3.2795 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 -4.8183 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 0.0810 2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 1.8518 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -1.5763 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -1.0091 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 16 2 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 17 2 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 31 1 0 0 0 0 8 23 1 0 0 0 0 8 32 1 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439456 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 21 45 19 34 48 50 17 4 33 3 23 32 37 26 44 39 29 40 2 35 43 56 36 10 28 16 20 12 18 57 5 30 11 42 27 15 13 55 14 47 54 7 31 25 24 51 53 41 49 9 8 6 22 52 46 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 1.51 10 -0.77 11 -0.77 12 -0.77 13 -0.77 14 -0.77 15 -0.77 16 -0.7 17 -0.7 18 -0.7 19 0.28 2 1.51 20 0.28 21 0.28 22 0.28 23 0.28 24 0.28 3 1.51 31 0.4 32 0.4 33 0.4 34 0.5 35 0.5 36 0.5 37 0.5 38 0.5 39 0.5 4 -0.55 5 -0.55 6 -0.55 7 -0.68 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 4 1 10 11 16 anion 4 2 12 13 17 anion 4 3 14 15 18 anion 6 19 20 21 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 0006B4A000000001 > <PUBCHEM_MMFF94_ENERGY> -39.6548 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.556 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18119522146357440237 11578080 2 17830191107505839308 12403814 3 18115009922541169392 13083527 12 18190162508535613923 14178342 30 18265357108685364763 14223421 5 18267869371736177423 14787075 74 17988641964328360993 14863182 85 18263102001467799575 15209289 33 18130220583579405803 15309172 13 18408599258458554684 16945 1 17676490540235874208 17980427 23 17167868555791539932 19010151 120 15864068771428774293 20600515 1 18125461914271282348 20691752 17 17895487916609023195 21330990 113 18335141998586450016 21421861 104 17983878686962596713 22182313 1 17751366067223624533 23402539 116 17749103405126359121 23419403 2 17972593277913667071 23557571 272 17241334555810652197 23559900 14 18048025273094820232 2748010 2 17826514366565965533 3250762 1 17829041018242555789 4340502 62 18201447965034619355 568465 68 18269572683131116129 5845 1 12341903857397568789 633830 44 17988928846864270892 6992083 37 18044938127970032031 81228 2 17835778057088759178 9925002 15 17828488298901162404 > <PUBCHEM_SHAPE_MULTIPOLES> 417.42 6.35 3.28 1.78 0.55 3.25 -0.33 -1.67 2.34 -0.69 -0.69 0.23 -0.56 0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 805.005 > <PUBCHEM_SHAPE_VOLUME> 254.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0001498 (Inositol 1,4,5-trisphosphate)
