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Showing structure for BMDB0095951 (5'-Carboxy-gamma-chromanol)
134159052 -OEChem-12242201063D 48 49 0 1 0 0 0 0 0999 V2000 0.5759 0.7369 1.0796 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1315 -1.2885 -1.2948 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7562 -1.4306 1.4219 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6943 0.2010 0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 1.8950 0.5242 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9400 2.9448 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 1.4419 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 2.3627 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 0.3886 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 2.4966 1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 1.0224 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 0.2960 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 -0.0899 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 -0.9501 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9521 -1.1991 -0.8191 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5396 0.4689 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 -1.4867 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0111 -0.7792 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -1.7164 1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7339 -1.7739 -1.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8943 -0.7180 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8528 -2.8224 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 3.2876 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 3.8263 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 2.3071 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 1.0052 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 3.0532 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 2.2532 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 0.7893 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 -0.4819 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 2.9315 2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5762 3.2877 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 1.7408 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 -0.4577 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5372 0.7711 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3574 -2.0233 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 1.0225 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0209 -1.6592 2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 -1.3482 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 -2.7675 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3374 -0.9997 -2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 -2.1997 -2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4160 -2.5633 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 -3.6189 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -3.0234 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 -2.8875 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4586 -0.6581 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3662 -1.1158 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 18 1 0 0 0 0 2 47 1 0 0 0 0 3 21 1 0 0 0 0 3 48 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 134159052 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 39 24 52 38 17 57 60 55 49 16 44 10 14 40 51 26 54 58 18 20 30 2 27 3 48 25 12 50 34 13 19 46 53 43 4 41 37 9 33 35 59 29 28 5 47 56 22 42 32 23 6 11 21 36 15 45 8 31 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.36 11 -0.14 12 0.08 14 -0.14 15 0.06 16 -0.15 17 -0.14 18 0.08 19 0.14 2 -0.53 21 0.66 22 0.14 3 -0.65 37 0.15 4 -0.57 47 0.45 48 0.5 5 0.28 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 21 anion 4 7 9 13 15 hydrophobe 6 1 5 6 8 11 12 rings 6 11 12 14 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 11 > <PUBCHEM_CONFORMER_ID> 07FF1ACC00000001 > <PUBCHEM_MMFF94_ENERGY> 58.4377 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.758 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 17775000219453645598 10928967 22 18271236209886263319 11135609 187 18190754222449993236 11828532 37 15625647428495719543 11961588 58 14129353952090634716 12403259 327 15052010173604615143 12553582 1 18412254030634999279 12633257 1 17775012319083055253 12788726 201 17987819452411330049 12824470 246 18340205193877281668 13103583 49 17203336615229072867 13533116 47 17984130737830986279 13583140 156 12103559810278400517 14251757 17 17676490574938355147 14251764 30 18261681449804014723 14576447 43 18335141956248804342 14767858 380 18261408762609441028 15188451 53 16199854168802526727 15537594 2 18411702092967396511 17349148 13 16845288397960275805 1813 80 18343306946159424797 19078846 21 17846782944617707513 20291156 8 18413102840462840541 20388580 30 18411131459074590692 20645477 70 18265033907922077367 20775530 9 18120644743445423222 21756936 100 10734150002607606986 22950370 63 18342178864704529743 235170 7 16226038977582495935 23596394 208 17603572041831402711 238 59 17313109665617845364 266924 1 18270982213904622496 2838139 119 13623537882934918294 3323516 105 17895475924922825339 345986 75 18201999906870751865 351380 3 18342741810141639279 46194498 28 16733554952160691143 6328613 192 9367049104951791042 7970288 3 18272081686719463999 960060 61 18261096522428625991 > <PUBCHEM_SHAPE_MULTIPOLES> 429.27 10.66 3.02 1.62 11.23 0.9 -0.11 -8.39 2.92 -1.66 -0.55 0.46 -0.38 -1.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 893.652 > <PUBCHEM_SHAPE_VOLUME> 245.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0095951 (5'-Carboxy-gamma-chromanol)
