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Showing structure for BMDB0012169 (4alpha-formyl-5alpha-cholesta-8-en-3beta-ol)
25200885 -OEChem-03232318163D 76 79 0 1 0 0 0 0 0999 V2000 -7.3263 0.3724 -0.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5090 -2.8049 0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 0.8182 0.5722 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5347 -0.5422 0.5270 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7010 0.4032 0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1949 0.7287 0.2065 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9787 -0.4716 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 0.6653 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 1.7916 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 -1.2746 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 -0.7059 -0.0061 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4938 -0.6272 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 1.9494 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6661 -1.7727 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 1.5345 -0.2637 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1790 -1.6874 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7919 1.6324 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 1.4138 1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3321 -0.7357 -0.0016 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5663 1.3213 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3183 1.6404 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9170 0.2435 -1.0305 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8344 1.0443 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 2.2762 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8133 -2.1147 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 0.0873 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 -0.3506 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9169 -1.3675 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1394 -2.6504 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5379 -0.8171 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 -1.1007 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1561 -0.1458 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 1.4483 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 2.7855 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 -1.1930 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 -2.3434 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -1.0493 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 -1.3879 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 -0.1557 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 2.4140 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 2.6575 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 -2.4923 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -2.1880 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5935 -2.6946 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 -1.3873 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 2.2547 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 1.3008 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 2.6713 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9514 0.8794 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 1.3464 2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 2.4736 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7262 -0.5143 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6384 1.2691 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 2.3781 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0541 0.8056 2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7058 2.1453 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6721 2.2509 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7601 -0.1292 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5107 0.5820 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4242 1.9200 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3947 1.6025 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0348 2.8662 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 2.9980 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 -2.4925 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1893 -0.7955 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1021 0.5718 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7295 -0.4975 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5720 0.5409 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6485 -0.7781 -2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -1.6107 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4044 -2.5104 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8282 -3.4358 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6195 -3.0217 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7869 -0.6362 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2672 -1.5264 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0614 0.1245 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 67 1 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 31 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 46 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 26 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25200885 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 39 14 69 65 100 61 82 59 79 56 67 58 22 88 41 102 27 26 103 15 62 5 23 75 87 44 78 101 1 85 74 20 84 38 70 48 42 21 47 32 60 11 91 77 80 36 76 28 54 46 53 13 6 57 12 90 97 17 50 95 31 40 72 52 16 81 92 71 29 99 30 2 89 25 3 96 55 51 33 98 86 94 35 73 68 45 66 93 83 49 19 63 64 43 9 18 7 10 24 37 34 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.68 13 0.14 14 0.14 19 0.06 2 -0.57 22 0.28 25 0.45 4 0.14 6 0.14 64 0.06 67 0.4 7 -0.28 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 24 hydrophobe 3 28 29 30 hydrophobe 5 15 23 26 27 28 hydrophobe 5 3 4 5 10 12 rings 6 3 4 7 8 9 13 rings 6 6 11 17 19 21 22 rings 6 6 7 8 11 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 2 > <PUBCHEM_CONFORMER_ID> 018088F500000004 > <PUBCHEM_MMFF94_ENERGY> 80.777 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.923 > <PUBCHEM_SHAPE_FINGERPRINT> 106641 1 11671774983721472253 10670039 82 17968372355986186733 11135926 11 18410575046689258231 11315181 36 18272374174007404769 11578080 2 16734654274514643527 11719270 70 18272652321191959694 11963148 33 18411694409261114622 12011746 2 18410855477672242357 12166972 35 18187931719849744316 12236239 1 16660637488226600697 13782708 43 18343587369106465958 13811026 1 18411415133127278206 13862211 1 18412831295972588694 13914758 101 17749108855634692430 14294032 229 17168977868830448605 15183329 4 18113623366054864806 15510800 12 17988659471380113710 18608769 82 18261117426546340131 18681886 176 18262797483585383320 20105231 36 18187370969927140683 2026 5 18343866602010905438 21033650 10 17313664837475645381 21267235 1 18334581291286491315 21792961 116 18409729561197447195 23522609 53 18053419661857016712 23559900 14 18339357573444184432 23569943 247 18263646156813425194 24771293 8 10735875080205672458 249057 3 17967817145974542116 3004659 81 18114178636337774632 335352 9 18335140886706917900 3383291 50 18060702801504999678 4169191 19 7853576815867171359 484989 97 18340773744642143346 49967989 163 16299521659139127907 504579 68 17022617589578718754 58083652 198 16917343762019004265 59682541 35 11311765190147668446 59755656 215 18187928340169073462 59755656 520 17312820493733115219 6081469 158 18113615668560893525 > <PUBCHEM_SHAPE_MULTIPOLES> 605.65 21.12 2.51 1.25 21.83 0.65 -0.26 10.46 4.26 -0.49 -0.26 0.03 -0.34 0.96 > <PUBCHEM_SHAPE_SELFOVERLAP> 1259.474 > <PUBCHEM_SHAPE_VOLUME> 343.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0012169 (4alpha-formyl-5alpha-cholesta-8-en-3beta-ol)
