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Showing structure for BMDB0003990 (3b,5a,6b-Cholestanetriol)
91498 -OEChem-03232313333D 78 81 0 1 0 0 0 0 0999 V2000 -3.4755 -1.6400 1.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 2.0170 1.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2833 -1.5165 -0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 0.7759 0.6850 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1592 0.8837 0.5656 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0920 0.9760 -0.6631 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6569 -0.2169 -0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2279 -0.2044 -0.5755 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5570 0.8637 -0.1741 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8547 -0.3608 0.8622 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6425 -0.1455 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 -0.1680 -1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 0.7537 1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 1.7162 1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 0.7167 1.8530 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5650 1.6704 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 -1.4131 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3922 -0.4428 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 2.3524 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 1.3110 -1.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6857 1.0911 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2326 -1.5527 -1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8653 -1.5930 -0.0922 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0618 1.1409 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.5246 -2.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 -0.2781 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8423 -0.3677 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2547 -1.8042 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2140 -2.7590 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 -2.3307 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -0.2445 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 1.8754 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 -1.1865 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7237 -0.1907 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 -1.1207 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 -0.0504 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 0.7052 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 -1.0470 -2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -0.1581 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 1.6005 2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0249 1.3927 2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 2.7377 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 0.4929 2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9366 2.6920 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 1.1859 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2776 -2.3450 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3503 -1.3184 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8393 0.4977 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8029 -0.6057 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 2.4293 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 2.5404 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 3.1842 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 2.3770 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 1.0730 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7706 1.2224 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 1.9977 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6735 -0.7363 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5018 -2.4658 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6330 -2.5560 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8513 -1.7038 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 1.4862 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1830 1.8154 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 -0.5415 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 0.6005 -3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 0.9418 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8007 2.0293 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7191 -0.6361 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3817 -0.9355 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6584 -1.5732 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8896 0.2741 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5754 0.0317 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2820 -1.7680 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1932 -2.9658 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6649 -3.7202 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7815 -2.3525 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -2.5091 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7234 -3.2846 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3023 -1.6326 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 60 1 0 0 0 0 2 15 1 0 0 0 0 2 66 1 0 0 0 0 3 23 1 0 0 0 0 3 69 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91498 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 10 0.28 15 0.28 2 -0.68 23 0.28 3 -0.68 60 0.4 66 0.4 69 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 3 donor 3 28 29 30 hydrophobe 5 20 24 26 27 28 hydrophobe 5 4 6 9 14 16 rings 6 4 5 6 7 11 12 rings 6 5 7 8 10 13 15 rings 6 8 10 17 18 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 0001656A00000001 > <PUBCHEM_MMFF94_ENERGY> 107.8824 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.063 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16128371597733814970 10319926 262 16988844977592961522 10670039 82 12829483736639890142 11578080 2 18266187136970010645 12011746 2 15502369067332592541 12035758 1 15769773563656579840 12166972 35 18269274724128679301 12236239 1 18341618139201477617 12422481 6 17987520321519975726 12596602 18 17917989465353370306 12760667 363 18041279872965435552 12838862 33 16702303430697101803 12954195 1 16370998556202053708 13140716 1 16628830905936494085 13383668 254 13110964211420401555 13533116 47 18408603687086795168 13782708 43 18408602599521286926 13914758 101 18333731291214638933 15064981 194 13623536753722295151 15131766 46 9943513099512431050 15183329 4 13334739012406514714 15475509 35 18342447150411791754 16728300 4 18059008368060397318 17349148 13 18200606894015301917 17980427 23 13758063125960909440 1813 80 18340781398569563268 18393751 57 13542460977443850212 19958102 18 15936689273219056322 20105231 36 15213304127965127241 2026 5 18187358788635420514 20567600 247 18186514398270072922 21267235 1 14779553422168434153 21304303 64 11095880471396111714 21344244 181 17168144559391060202 21637258 2 18335135393470087280 21682296 61 17894912889265529022 21792934 111 16558478486823922657 22061861 79 17385726902695373210 22224240 67 13686300188233048789 22393880 68 15141243294709708064 23522609 53 18126596567263939464 23559900 14 15430599605455100885 23569914 152 16303687480757645526 23569943 247 17895465913106776050 23576562 1 12036031112956820723 3004659 81 17845948432467047556 34797466 226 16081374106754201452 350125 39 16916514764927968289 4258327 124 8358254852572094627 4340502 62 15123792886226387964 437815 12 17385443211563082612 474113 269 18201711834713985455 5104073 3 17059778956525517643 513202 73 18188207602831373732 5265222 85 13623824855073712802 531348 171 18261105245280246629 5364581 5 14907599260162030978 59682541 52 16515687737125154286 6081469 158 18410851088853690397 > <PUBCHEM_SHAPE_MULTIPOLES> 599.78 18.07 2.33 2.1 15.64 0.69 0 15.48 -2 2.27 -0.26 -0.24 -0.27 -2.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 1243.368 > <PUBCHEM_SHAPE_VOLUME> 340.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0003990 (3b,5a,6b-Cholestanetriol)
