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Showing structure for BMDB0002126 (27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol)
21252278 -OEChem-03232313553D 77 80 0 1 0 0 0 0 0999 V2000 0.0407 1.8565 0.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 -2.2453 1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 0.8426 3.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3195 -0.6704 2.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2423 1.4999 0.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 0.2060 -1.0315 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4067 -0.9370 -0.3380 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8864 -0.9955 -0.7488 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5695 0.3646 -0.3802 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0967 0.3762 -0.7772 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7845 -0.0861 -0.4622 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2572 1.5551 -0.6272 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7715 1.5871 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8175 -0.8345 -0.0956 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4656 -2.1676 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -2.1973 -0.1211 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9054 -1.6251 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1242 -2.1778 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8174 1.6895 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 0.1024 -2.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 0.6377 -1.1283 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0122 -0.6403 1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2782 0.2770 -2.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9654 1.8566 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7107 0.6738 1.7581 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3045 -0.0370 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9936 2.0966 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7405 -0.0567 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1300 -0.6500 0.8993 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2877 0.1313 0.2573 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6559 -0.4320 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3828 -0.7561 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9388 -1.1369 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 0.4517 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 0.1557 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1976 2.3712 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 2.5034 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 1.6657 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 -0.9044 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -2.9339 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 -2.6257 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 -3.1237 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 -1.9596 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4478 -2.0355 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 -2.9728 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2831 -2.4223 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8271 1.6994 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3172 2.5694 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 0.9734 -3.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 0.0735 -3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 -0.7891 -2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 0.6343 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 -0.6703 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 -1.4728 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 -0.5951 -2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8901 1.1647 -2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3407 0.2027 -2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 2.7819 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 1.9779 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7419 0.6570 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 2.7305 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3382 -1.0540 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0586 0.5142 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 -3.0347 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9581 2.5553 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2398 2.7008 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 2.1967 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7110 0.9563 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0095 -0.6191 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 0.0806 3.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1609 -1.6898 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1853 0.1028 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6227 -1.2311 2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7341 -1.4905 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4466 0.1155 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8595 -0.3187 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9644 1.9637 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 61 1 0 0 0 0 2 16 1 0 0 0 0 2 64 1 0 0 0 0 3 25 1 0 0 0 0 3 70 1 0 0 0 0 4 29 1 0 0 0 0 4 73 1 0 0 0 0 5 30 1 0 0 0 0 5 77 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21252278 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 13 15 14 10 16 12 11 9 6 1 7 8 5 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 12 0.28 16 0.28 2 -0.68 25 0.28 29 0.28 3 -0.68 30 0.28 4 -0.68 5 -0.68 61 0.4 64 0.4 70 0.4 73 0.4 77 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 5 6 7 11 15 17 rings 6 10 14 19 22 24 25 rings 6 6 7 8 9 12 13 rings 6 8 9 10 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 11 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 014448B600000002 > <PUBCHEM_MMFF94_ENERGY> 110.5562 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.25 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18261391186643545921 10162869 55 18342170116832003335 10554248 39 14333132905966534005 10693767 8 7925646496228277224 11135609 201 17274812580189326618 11578080 2 17416392371819282858 11646440 116 18413669114842547696 11719270 70 18040436590322985939 11991303 11 10879980368699207865 12035758 1 18336255816729177081 12236239 1 17775847917660241367 12422481 6 18115568371801036820 12596602 18 17632294596853061867 13140716 1 18192423298127020332 13533116 47 18131073688839267182 13668630 136 11746939789731258361 13782708 43 14996279219496112481 14170010 4 18334862723192053951 14251757 52 16056880247377541249 14849402 71 17917428791685539417 15119646 104 14129054790739312065 15475509 35 16226313868600974720 15840311 113 17346883355666904561 17349148 13 13262675877391140228 1813 80 16588026801079526094 19377110 9 18411695491739325119 1979834 28 18410293597287159662 21033648 29 18336819815229865573 21130935 74 18272091570156421791 21267235 1 18335989662418172574 21344244 181 12612752397791836537 21521239 73 11025797595940972473 21792934 111 18339354167830134257 22149856 69 18337404747010498257 22224240 67 18273214206056528431 22956985 138 17171224124110373266 23522609 53 16516838886986631541 23559900 14 18272370880795877460 24771293 8 17916853750882260088 27425 322 16702295789037841838 29717793 49 11818992980678634487 34797466 226 16200436866261213237 350125 39 18408328774567035509 3680242 22 18410845582404994834 392239 28 18340755031479723178 394071 54 17774999115742190584 4093350 32 16917353631948561612 4098825 35 10159708971881801859 4340502 62 18335136496817947806 465052 167 16805320007317536044 5104073 3 18264202513580102777 59682541 52 9079124366365764688 70251023 43 18196381308154238526 8988823 20 14418139547376090942 > <PUBCHEM_SHAPE_MULTIPOLES> 608.62 18.41 2.15 1.96 33.17 0.33 0.59 -1.61 11.02 -1.6 0.04 -2.03 -0.29 0.86 > <PUBCHEM_SHAPE_SELFOVERLAP> 1263.423 > <PUBCHEM_SHAPE_VOLUME> 344.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002126 (27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol)
