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Showing structure for #
222284 -OEChem-09232116083D 80 83 0 1 0 0 0 0 0999 V2000 8.4283 0.6445 -0.1446 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 0.0123 0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6661 -1.1090 0.5847 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0573 -1.0191 -0.0507 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6946 0.3603 0.2868 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5629 -0.4188 0.8897 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3166 1.3472 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 0.5180 -0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1508 -2.3825 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 1.5493 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -1.9550 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9596 -2.1558 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 0.2524 0.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5351 0.0425 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9489 -0.7622 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8561 1.7012 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -1.9334 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 0.8086 -1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 -0.6661 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0376 -0.3133 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 1.8086 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 0.5030 0.2650 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7406 1.7731 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4119 0.3345 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0130 0.1702 -0.3544 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3512 0.9571 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1390 -1.3295 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1854 2.4548 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5123 0.4009 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6532 -1.5939 -2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 -1.0087 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -1.1253 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 0.3581 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 -0.2228 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 1.3832 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 2.2158 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -3.1891 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 -2.7486 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 1.7370 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 2.4647 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 -2.2670 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 -2.4429 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 -3.0945 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 -2.2953 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0802 0.0298 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 0.8977 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 0.1241 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 -0.8588 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7706 1.5960 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 2.6533 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0548 -2.8015 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 0.0550 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 1.7885 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 0.8208 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9544 -1.5905 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6032 -0.5614 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 -1.3958 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8024 -0.1748 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 2.0909 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7975 2.6215 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0668 0.3133 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 2.2064 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 2.0625 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7088 2.2738 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3698 1.3861 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1020 -0.1285 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3012 0.6155 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8822 -0.1928 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6409 0.8845 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1513 -1.7996 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7719 -1.8528 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3166 2.8620 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0729 2.6604 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0683 3.0059 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4262 0.9750 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3075 0.4563 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7293 -0.6401 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7023 -1.3048 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5830 -2.6622 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0620 -1.0488 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 68 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 67 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 69 1 0 0 0 0 27 30 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 222284 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 8 4 9 6 2 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 22 0.28 51 0.15 68 0.4 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 5 2 3 6 9 11 rings 6 13 20 24 25 26 27 hydrophobe 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 0003644C00000001 > <PUBCHEM_MMFF94_ENERGY> 90.9091 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.849 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17894912962691494840 10076449 9 11383835982963215482 10411042 1 17832142720078186058 11135609 187 18410853248584332891 11135926 11 18259699000522354623 11315181 36 17632860837383960579 12082328 90 18409166619981770583 12236239 1 17989208144091680235 12838862 33 18337379509782536968 13533116 47 18342458102240903018 13690498 29 17987786524120535047 13782708 43 13542465341568485693 14117953 113 18261119573829353044 14251764 18 18343302578599469754 14251764 46 18259704502385562184 14856354 85 16343703249310428493 15131766 46 15794290607525213190 15142383 8 17240198846641461188 15183329 4 18060137631200354107 15352257 5 12103842359007724805 15439362 3 17982163732782906712 15461852 350 18202004364841154580 1577012 14 18411976954032003219 15849732 13 18260832609109029677 18681886 176 17917702539820496131 20105231 36 10159704616242060456 20157964 124 18410014308169195138 21150785 3 17490151919498884705 21298829 104 18334577940605644357 21792934 111 18335973174265083016 23559900 14 18339078314701993961 255183 451 17912371927388375470 2838139 119 18261111898427590197 335352 9 18410580587724291966 350125 39 18335420144953151713 3633792 109 18340491071152922336 4073 2 18113343033286644251 4325135 7 18272370863067426989 4760202 170 18340195333234445469 5104073 3 18189347787725460544 54039377 194 17917145131061195975 59755656 215 18334859398264945875 6009941 240 17385730222093131690 6086070 43 17632293527242487011 6328613 192 18411699885675543795 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 23.14 2.24 1.21 14.41 0.26 -0.49 -6.8 -4.35 0.18 0.08 1.18 0.2 -0.94 > <PUBCHEM_SHAPE_SELFOVERLAP> 1259.421 > <PUBCHEM_SHAPE_VOLUME> 351.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001431 (beta-Sitosterol)
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3D Structure for EE001431 (beta-Sitosterol)
×
222284 -OEChem-09232116083D 80 83 0 1 0 0 0 0 0999 V2000 8.4283 0.6445 -0.1446 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 0.0123 0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6661 -1.1090 0.5847 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0573 -1.0191 -0.0507 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6946 0.3603 0.2868 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5629 -0.4188 0.8897 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3166 1.3472 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 0.5180 -0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1508 -2.3825 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 1.5493 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -1.9550 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9596 -2.1558 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 0.2524 0.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5351 0.0425 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9489 -0.7622 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8561 1.7012 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -1.9334 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 0.8086 -1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 -0.6661 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0376 -0.3133 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 1.8086 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 0.5030 0.2650 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7406 1.7731 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4119 0.3345 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0130 0.1702 -0.3544 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3512 0.9571 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1390 -1.3295 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1854 2.4548 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5123 0.4009 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6532 -1.5939 -2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 -1.0087 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -1.1253 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 0.3581 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 -0.2228 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 1.3832 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 2.2158 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -3.1891 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 -2.7486 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 1.7370 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 2.4647 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 -2.2670 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 -2.4429 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 -3.0945 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 -2.2953 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0802 0.0298 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 0.8977 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 0.1241 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 -0.8588 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7706 1.5960 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 2.6533 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0548 -2.8015 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 0.0550 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 1.7885 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 0.8208 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9544 -1.5905 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6032 -0.5614 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 -1.3958 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8024 -0.1748 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 2.0909 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7975 2.6215 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0668 0.3133 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 2.2064 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 2.0625 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7088 2.2738 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3698 1.3861 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1020 -0.1285 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3012 0.6155 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8822 -0.1928 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6409 0.8845 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1513 -1.7996 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7719 -1.8528 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3166 2.8620 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0729 2.6604 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0683 3.0059 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4262 0.9750 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3075 0.4563 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7293 -0.6401 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7023 -1.3048 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5830 -2.6622 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0620 -1.0488 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 68 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 67 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 69 1 0 0 0 0 27 30 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 222284 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 8 4 9 6 2 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 22 0.28 51 0.15 68 0.4 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 5 2 3 6 9 11 rings 6 13 20 24 25 26 27 hydrophobe 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 0003644C00000001 > <PUBCHEM_MMFF94_ENERGY> 90.9091 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.849 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17894912962691494840 10076449 9 11383835982963215482 10411042 1 17832142720078186058 11135609 187 18410853248584332891 11135926 11 18259699000522354623 11315181 36 17632860837383960579 12082328 90 18409166619981770583 12236239 1 17989208144091680235 12838862 33 18337379509782536968 13533116 47 18342458102240903018 13690498 29 17987786524120535047 13782708 43 13542465341568485693 14117953 113 18261119573829353044 14251764 18 18343302578599469754 14251764 46 18259704502385562184 14856354 85 16343703249310428493 15131766 46 15794290607525213190 15142383 8 17240198846641461188 15183329 4 18060137631200354107 15352257 5 12103842359007724805 15439362 3 17982163732782906712 15461852 350 18202004364841154580 1577012 14 18411976954032003219 15849732 13 18260832609109029677 18681886 176 17917702539820496131 20105231 36 10159704616242060456 20157964 124 18410014308169195138 21150785 3 17490151919498884705 21298829 104 18334577940605644357 21792934 111 18335973174265083016 23559900 14 18339078314701993961 255183 451 17912371927388375470 2838139 119 18261111898427590197 335352 9 18410580587724291966 350125 39 18335420144953151713 3633792 109 18340491071152922336 4073 2 18113343033286644251 4325135 7 18272370863067426989 4760202 170 18340195333234445469 5104073 3 18189347787725460544 54039377 194 17917145131061195975 59755656 215 18334859398264945875 6009941 240 17385730222093131690 6086070 43 17632293527242487011 6328613 192 18411699885675543795 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 23.14 2.24 1.21 14.41 0.26 -0.49 -6.8 -4.35 0.18 0.08 1.18 0.2 -0.94 > <PUBCHEM_SHAPE_SELFOVERLAP> 1259.421 > <PUBCHEM_SHAPE_VOLUME> 351.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$