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Showing structure for CHEM026076: (24S)-24-Methyl-25-dehydrocholesterol
5283653 -OEChem-03242318493D 75 78 0 1 0 0 0 0 0999 V2000 7.9695 0.5904 1.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 0.0226 -0.8703 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2668 -1.0832 -0.1269 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7788 -1.0296 -0.3680 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3261 0.3595 0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9500 -0.3669 -0.4605 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0267 1.3726 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8805 0.4794 -0.1930 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4898 -2.3592 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 1.5413 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 -1.9093 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 -2.1484 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0804 0.2932 -1.2366 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3367 -0.0125 -2.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -0.7969 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4236 1.6875 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 -1.9470 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1795 0.7041 -1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1135 -0.7217 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9481 1.7708 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 -0.1426 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5506 0.4750 1.2222 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9602 1.8194 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7773 0.1408 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1559 -0.3393 1.2403 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2505 -0.1535 2.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3309 0.3284 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4729 1.8227 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2266 -0.3977 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 -0.9365 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 -1.1826 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 0.4040 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 -0.1194 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 1.4590 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 2.2261 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 -3.1380 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1538 -2.7705 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 1.6820 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 2.4726 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3868 -2.2508 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 -2.3529 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 -3.1052 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 -2.2397 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 0.0156 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 0.8326 -2.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 0.0381 -2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 -0.9254 -2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 1.6304 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 2.6303 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -2.8125 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 1.6775 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2526 0.6887 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 -0.0675 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5255 -1.6363 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5695 -0.6651 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3642 2.0062 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2467 2.6055 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2327 0.3518 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6026 -1.2170 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2525 0.3327 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 2.2140 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 2.2945 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 2.1602 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6657 1.2125 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0233 -0.3628 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3394 -0.2403 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2040 -1.4220 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2293 -0.4710 3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4899 -0.7567 3.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0939 0.8898 3.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6040 2.3246 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5734 2.1375 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3579 2.1855 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1399 -1.4762 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0676 0.0688 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 66 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 30 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 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 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 24 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 24 65 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 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283653 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 11 3 14 9 6 13 10 4 8 2 5 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 22 0.28 25 0.14 27 -0.28 28 0.14 29 -0.3 50 0.15 66 0.4 74 0.15 75 0.15 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 26 hydrophobe 5 13 21 24 25 27 hydrophobe 5 2 3 6 9 11 rings 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 00509F4500000001 > <PUBCHEM_MMFF94_ENERGY> 86.0848 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.769 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18113616815533620584 106641 1 18412825807342273955 10670039 82 14836130927474252835 10693767 8 8862676685229454992 11456790 92 18341606006498882304 11578080 2 17558533949524006626 11646440 116 18410011044252681968 12035758 1 18187083974672008698 12236239 1 17775562052530797151 13540713 4 17971462997156059086 13668630 136 10809345537905317369 13782708 43 13912592858363034968 13811026 1 17967534593277791747 14251764 18 18059852891779499253 14849402 71 18201998880532544713 15183329 4 10519990353190371167 15188451 53 15285356223680043823 15461852 350 16558741331298172669 15475509 35 16733533911358975882 20105231 36 18261110743614624986 21130935 74 18343299288386405118 21150785 3 12103847864696492049 21267235 1 18334576794498157838 21403212 168 18413105057103750087 21424621 283 16271934791953993451 21623969 137 18187367618665349531 21637258 2 14562528500746121675 21781051 124 17603880992089004722 21792934 111 18187077330837825221 22122407 14 17489033767813252385 22224240 67 18410291415628467243 22956985 138 13986599787811955864 23559900 14 18340757227131203180 23576562 1 12462985775946804001 249057 3 10519979378894983976 3004659 81 10375867472189908063 3009799 131 11095884860799466143 3178227 256 18333449855056203360 4093350 32 17418374675979480878 4340502 62 17675924291932166698 465052 167 16732704969495339884 5104073 3 18043242457585742225 5283156 175 12612751303091308391 5385378 56 18341895156340063446 59682541 35 18187646941937226729 > <PUBCHEM_SHAPE_MULTIPOLES> 590.94 21.18 2 1.61 16.89 0.37 0.14 -5.42 11.53 -1.09 -0.02 1.29 -0.17 0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 1227.02 > <PUBCHEM_SHAPE_VOLUME> 336.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026076: (24S)-24-Methyl-25-dehydrocholesterol
