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Showing structure for #
14985 -OEChem-02282312453D 81 82 0 1 0 0 0 0 0999 V2000 0.7439 -1.3977 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 1.4276 -1.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 -2.3982 0.9123 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6874 -2.5672 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 -1.9523 2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 -2.5615 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 -2.6928 -0.4929 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0989 -2.7639 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 -1.6226 1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1332 -1.3155 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 -3.7271 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -0.7796 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 -0.1428 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 -0.7238 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 1.2220 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 2.4603 -0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8732 -3.8345 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 2.5062 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1850 -0.0589 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 0.0704 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 2.5701 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 0.7930 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 3.7209 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 0.7256 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 2.5588 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3455 2.5408 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4159 -0.1114 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 0.1538 -2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0817 1.6448 -3.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 2.4710 2.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 3.7844 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 -3.4779 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 -1.7257 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -2.7160 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -1.0446 2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -3.3490 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -1.6035 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1319 -2.8536 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 -2.0402 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 -3.7475 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -2.5429 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -1.0968 2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9064 -1.3241 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -1.1488 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -4.5402 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 -4.0136 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -3.6587 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 -0.1245 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 -0.2983 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4951 1.3333 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 1.2066 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6488 2.4037 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 -3.6754 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6984 -3.9064 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7988 -4.7981 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 3.3902 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7818 1.6500 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9107 1.7245 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 3.4798 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3771 3.7245 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6722 4.6223 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6221 3.7871 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 3.4275 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 1.6725 2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 1.6547 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6503 -1.1416 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3076 0.2617 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2736 0.4922 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 1.1985 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -0.3167 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 -0.3435 -3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9701 2.6994 -2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 1.5140 -3.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 1.4000 -3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 3.3469 3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 2.4224 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 1.5776 3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 4.7036 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 3.7706 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 3.8311 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1056 2.1425 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 2 81 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 21 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 30 1 0 0 0 0 26 31 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 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14985 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 68 33 52 75 7 1 60 26 5 4 72 78 25 36 18 49 8 63 47 20 2 43 76 24 35 67 32 14 9 61 56 37 73 57 53 15 31 71 27 59 55 13 28 3 41 77 22 23 11 66 69 34 50 12 39 46 54 19 64 38 30 10 65 62 40 45 70 44 74 21 42 17 16 58 29 51 48 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.36 12 -0.14 14 0.08 19 -0.14 2 -0.53 20 -0.14 22 -0.14 24 0.08 27 0.14 28 0.14 29 0.14 3 0.28 81 0.45 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 17 hydrophobe 1 2 donor 1 23 hydrophobe 3 26 30 31 hydrophobe 6 1 3 5 9 12 14 rings 6 12 14 19 20 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <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> 00003A8900000006 > <PUBCHEM_MMFF94_ENERGY> 75.1299 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.549 > <PUBCHEM_SHAPE_FINGERPRINT> 10673678 19 17758674448447900813 10815517 723 17975687286866316242 12156800 1 18337654417311407328 12788726 201 18337678624047910191 131258 38 18120627216427356642 13617811 41 18187918475062387509 14931854 50 18340198610282962461 14932702 115 18272643511644135289 15297060 5 18129381505672795299 15420108 30 17327454727822297138 161222 10 17984728652285261813 17138139 8 18337954605233460812 17818456 19 18268421330874349266 19319366 153 18188211988510142747 20511986 3 18114455674249732893 20715895 44 17468186744490211621 20764821 26 18338234989605269065 21033650 10 18265639699863579286 21860390 5 17553195910712719282 24941158 1 15213842849100826553 3052486 1 18410847772369006144 3493558 16 18125157135203041458 4066623 53 18053087700240172981 463206 1 18337954476474652217 469060 322 17898886618998833489 5171179 24 17985822863859714769 > <PUBCHEM_SHAPE_MULTIPOLES> 626.23 10.47 5.41 2.44 2.17 0.27 -0.6 -2.3 -3.57 6.14 1.31 -2.05 -1.05 -2.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1256.404 > <PUBCHEM_SHAPE_VOLUME> 371.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE000237 (alpha-Tocopherol)
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3D Structure for EE000237 (alpha-Tocopherol)
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14985 -OEChem-02282312453D 81 82 0 1 0 0 0 0 0999 V2000 0.7439 -1.3977 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 1.4276 -1.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 -2.3982 0.9123 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6874 -2.5672 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 -1.9523 2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 -2.5615 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 -2.6928 -0.4929 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0989 -2.7639 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 -1.6226 1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1332 -1.3155 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 -3.7271 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -0.7796 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 -0.1428 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 -0.7238 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 1.2220 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 2.4603 -0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8732 -3.8345 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 2.5062 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1850 -0.0589 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 0.0704 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 2.5701 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 0.7930 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 3.7209 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 0.7256 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 2.5588 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3455 2.5408 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4159 -0.1114 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 0.1538 -2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0817 1.6448 -3.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 2.4710 2.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 3.7844 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 -3.4779 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 -1.7257 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -2.7160 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -1.0446 2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -3.3490 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -1.6035 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1319 -2.8536 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 -2.0402 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 -3.7475 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -2.5429 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -1.0968 2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9064 -1.3241 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -1.1488 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -4.5402 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 -4.0136 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -3.6587 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 -0.1245 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 -0.2983 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4951 1.3333 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 1.2066 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6488 2.4037 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 -3.6754 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6984 -3.9064 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7988 -4.7981 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 3.3902 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7818 1.6500 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9107 1.7245 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 3.4798 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3771 3.7245 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6722 4.6223 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6221 3.7871 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 3.4275 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 1.6725 2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 1.6547 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6503 -1.1416 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3076 0.2617 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2736 0.4922 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 1.1985 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -0.3167 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 -0.3435 -3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9701 2.6994 -2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 1.5140 -3.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 1.4000 -3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 3.3469 3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 2.4224 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 1.5776 3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 4.7036 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 3.7706 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 3.8311 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1056 2.1425 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 2 81 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 21 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 30 1 0 0 0 0 26 31 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 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14985 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 68 33 52 75 7 1 60 26 5 4 72 78 25 36 18 49 8 63 47 20 2 43 76 24 35 67 32 14 9 61 56 37 73 57 53 15 31 71 27 59 55 13 28 3 41 77 22 23 11 66 69 34 50 12 39 46 54 19 64 38 30 10 65 62 40 45 70 44 74 21 42 17 16 58 29 51 48 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.36 12 -0.14 14 0.08 19 -0.14 2 -0.53 20 -0.14 22 -0.14 24 0.08 27 0.14 28 0.14 29 0.14 3 0.28 81 0.45 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 17 hydrophobe 1 2 donor 1 23 hydrophobe 3 26 30 31 hydrophobe 6 1 3 5 9 12 14 rings 6 12 14 19 20 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <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> 00003A8900000006 > <PUBCHEM_MMFF94_ENERGY> 75.1299 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.549 > <PUBCHEM_SHAPE_FINGERPRINT> 10673678 19 17758674448447900813 10815517 723 17975687286866316242 12156800 1 18337654417311407328 12788726 201 18337678624047910191 131258 38 18120627216427356642 13617811 41 18187918475062387509 14931854 50 18340198610282962461 14932702 115 18272643511644135289 15297060 5 18129381505672795299 15420108 30 17327454727822297138 161222 10 17984728652285261813 17138139 8 18337954605233460812 17818456 19 18268421330874349266 19319366 153 18188211988510142747 20511986 3 18114455674249732893 20715895 44 17468186744490211621 20764821 26 18338234989605269065 21033650 10 18265639699863579286 21860390 5 17553195910712719282 24941158 1 15213842849100826553 3052486 1 18410847772369006144 3493558 16 18125157135203041458 4066623 53 18053087700240172981 463206 1 18337954476474652217 469060 322 17898886618998833489 5171179 24 17985822863859714769 > <PUBCHEM_SHAPE_MULTIPOLES> 626.23 10.47 5.41 2.44 2.17 0.27 -0.6 -2.3 -3.57 6.14 1.31 -2.05 -1.05 -2.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1256.404 > <PUBCHEM_SHAPE_VOLUME> 371.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$