Biomarker data
Biomarkers
Microbial metabolites
Concentrations
Reproducibility
Correlations with exposures
Candidates from metabolomics
Associations with microbiota
Associations with cancer risk
Classifications
Compounds
Foods
Cancers
Biospecimens
Analytical methods
Cohorts
Publications
Structure search
Downloads
About
What is Exposome-Explorer?
Database statistics
Database releases
Related databases
Useful references
Credits and citing
Contact us
Showing structure for #
6857447 -OEChem-09032121153D 78 79 0 1 0 0 0 0 0999 V2000 -0.8808 1.3268 -0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2994 -1.5632 -1.7998 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 2.2669 0.9022 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4544 2.4549 1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8546 1.7288 2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 2.5450 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 2.7900 -0.2906 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8836 2.7654 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 1.3801 1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 1.4541 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 0.2398 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 3.6122 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 0.6085 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 -1.0826 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 -2.3621 -0.1068 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0150 0.6329 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 -2.5038 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 3.9762 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 -0.1249 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 -2.5900 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9584 -0.0960 -1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 -3.5740 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -2.6740 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 -0.8438 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -2.6788 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 -0.8322 -2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5476 -0.1584 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -0.1093 -2.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 -2.7051 2.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -3.8834 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 3.3338 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 1.5874 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 2.4468 2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 0.8118 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 3.3636 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 1.6172 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 2.9562 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 2.0070 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 3.7224 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 2.2919 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7457 0.7942 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8343 1.5299 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 1.2880 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 0.1548 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 0.3964 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 3.9651 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 3.5324 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 4.3843 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -1.1908 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 -1.0006 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6096 -2.2991 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7908 -3.4135 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 -1.6816 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 3.8219 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 4.9069 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5504 4.1132 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -1.7168 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 -3.4696 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 -3.6387 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 -4.5045 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4584 -3.5117 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 -3.5709 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 -1.8179 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -1.7655 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 -1.3976 -3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4185 -0.7997 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -0.5390 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8316 0.8477 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 0.9073 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -0.5350 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 -0.7108 -3.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 -3.6116 2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 -2.6708 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2411 -1.8406 3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 -4.8218 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 -3.7998 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 -3.9506 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 -1.9932 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 2 24 1 0 0 0 0 2 78 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 13 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 51 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 24 2 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 25 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6857447 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 75 60 1 15 68 71 84 16 50 43 63 66 87 76 25 6 11 72 46 81 13 74 78 7 51 3 26 9 52 83 20 53 64 88 33 79 12 82 2 21 22 49 27 59 45 89 86 73 67 41 34 77 85 47 39 18 57 69 40 42 44 62 55 10 58 19 61 4 36 24 32 23 38 70 35 14 54 80 31 5 37 30 48 17 65 28 56 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.36 13 -0.14 16 0.08 19 -0.14 2 -0.53 21 -0.14 24 0.08 26 -0.15 27 0.14 28 0.14 3 0.28 65 0.15 78 0.45 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 18 hydrophobe 1 2 donor 1 22 hydrophobe 3 25 29 30 hydrophobe 6 1 3 5 9 13 16 rings 6 13 16 19 21 24 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0068A2E700000008 > <PUBCHEM_MMFF94_ENERGY> 66.3495 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.549 > <PUBCHEM_SHAPE_FINGERPRINT> 12107698 1 18272089336509242502 12539773 59 17844819083337138520 12788726 201 17774739617875893265 13383661 66 16898756789046840047 14040221 97 17462864390387007493 14279260 333 17761219813386969214 14931854 50 18408890607802352462 15264996 163 18048321042329834380 15403338 16 18339640040800440167 19319366 153 18055348291715399828 20764821 26 18194117645571719050 20775438 99 17983267577367825174 21304303 94 18265882730323824058 21857420 4 15832478836190405630 25265897 201 12109208937538811032 392239 28 18336841843811288947 437795 51 18261115197221027563 4409770 3 17401488647072992832 463206 1 18342173431623803792 5265222 85 17396711246789441005 9981440 41 15468847449226340865 > <PUBCHEM_SHAPE_MULTIPOLES> 605.65 10.49 5.48 2.14 0.85 0.02 -0.34 -2.42 -3.57 6.11 1.36 -1.62 -0.59 -1.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 1212.27 > <PUBCHEM_SHAPE_VOLUME> 359.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE000872 (beta-Tocopherol)
×
3D Structure for EE000872 (beta-Tocopherol)
×
6857447 -OEChem-09032121153D 78 79 0 1 0 0 0 0 0999 V2000 -0.8808 1.3268 -0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2994 -1.5632 -1.7998 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 2.2669 0.9022 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4544 2.4549 1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8546 1.7288 2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 2.5450 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 2.7900 -0.2906 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8836 2.7654 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 1.3801 1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 1.4541 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 0.2398 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 3.6122 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 0.6085 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 -1.0826 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 -2.3621 -0.1068 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0150 0.6329 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 -2.5038 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 3.9762 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 -0.1249 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 -2.5900 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9584 -0.0960 -1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 -3.5740 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -2.6740 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 -0.8438 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -2.6788 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 -0.8322 -2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5476 -0.1584 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -0.1093 -2.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 -2.7051 2.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -3.8834 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 3.3338 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 1.5874 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 2.4468 2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 0.8118 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 3.3636 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 1.6172 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 2.9562 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 2.0070 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 3.7224 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 2.2919 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7457 0.7942 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8343 1.5299 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 1.2880 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 0.1548 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 0.3964 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 3.9651 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 3.5324 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 4.3843 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -1.1908 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 -1.0006 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6096 -2.2991 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7908 -3.4135 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 -1.6816 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 3.8219 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 4.9069 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5504 4.1132 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -1.7168 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 -3.4696 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 -3.6387 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 -4.5045 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4584 -3.5117 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 -3.5709 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 -1.8179 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -1.7655 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 -1.3976 -3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4185 -0.7997 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -0.5390 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8316 0.8477 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 0.9073 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -0.5350 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 -0.7108 -3.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 -3.6116 2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 -2.6708 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2411 -1.8406 3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 -4.8218 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 -3.7998 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 -3.9506 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 -1.9932 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 2 24 1 0 0 0 0 2 78 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 13 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 51 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 24 2 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 25 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6857447 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 75 60 1 15 68 71 84 16 50 43 63 66 87 76 25 6 11 72 46 81 13 74 78 7 51 3 26 9 52 83 20 53 64 88 33 79 12 82 2 21 22 49 27 59 45 89 86 73 67 41 34 77 85 47 39 18 57 69 40 42 44 62 55 10 58 19 61 4 36 24 32 23 38 70 35 14 54 80 31 5 37 30 48 17 65 28 56 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.36 13 -0.14 16 0.08 19 -0.14 2 -0.53 21 -0.14 24 0.08 26 -0.15 27 0.14 28 0.14 3 0.28 65 0.15 78 0.45 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 18 hydrophobe 1 2 donor 1 22 hydrophobe 3 25 29 30 hydrophobe 6 1 3 5 9 13 16 rings 6 13 16 19 21 24 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0068A2E700000008 > <PUBCHEM_MMFF94_ENERGY> 66.3495 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.549 > <PUBCHEM_SHAPE_FINGERPRINT> 12107698 1 18272089336509242502 12539773 59 17844819083337138520 12788726 201 17774739617875893265 13383661 66 16898756789046840047 14040221 97 17462864390387007493 14279260 333 17761219813386969214 14931854 50 18408890607802352462 15264996 163 18048321042329834380 15403338 16 18339640040800440167 19319366 153 18055348291715399828 20764821 26 18194117645571719050 20775438 99 17983267577367825174 21304303 94 18265882730323824058 21857420 4 15832478836190405630 25265897 201 12109208937538811032 392239 28 18336841843811288947 437795 51 18261115197221027563 4409770 3 17401488647072992832 463206 1 18342173431623803792 5265222 85 17396711246789441005 9981440 41 15468847449226340865 > <PUBCHEM_SHAPE_MULTIPOLES> 605.65 10.49 5.48 2.14 0.85 0.02 -0.34 -2.42 -3.57 6.11 1.36 -1.62 -0.59 -1.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 1212.27 > <PUBCHEM_SHAPE_VOLUME> 359.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$