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Showing structure for CHEM042065: 5-dehydro episterol
46173808 -OEChem-03252322103D 73 76 0 1 0 0 0 0 0999 V2000 -8.0966 -0.5236 0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4435 0.0762 -0.6663 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3151 1.0700 0.2353 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9004 0.4340 -0.2835 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3805 -0.4497 0.2465 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0181 -1.3423 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 2.3909 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8119 0.9650 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 1.9762 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -0.5800 -0.1406 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4951 -1.5416 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 -0.1027 -1.1992 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1815 0.3013 -2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 0.7342 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5358 -1.7058 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 2.0330 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1151 -0.9407 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3768 0.3702 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0484 1.9153 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1917 0.6753 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0601 -1.7798 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9022 -1.6301 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6787 -0.4391 1.0868 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9418 -0.4722 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 0.0051 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5133 -0.6815 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4137 0.9763 1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8924 -1.9449 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7496 0.2111 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1152 0.7995 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 0.0577 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 -0.6418 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 -1.5285 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 -2.1271 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 2.9148 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 3.0714 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 2.3181 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 2.4496 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 -2.5252 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6863 -1.5888 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 0.3058 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -0.5016 -2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 1.2428 -2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8872 0.3393 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2430 -1.5512 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1268 -2.6810 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 3.0423 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7885 -1.9639 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 -0.2577 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 -0.8889 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3808 1.4338 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 0.2794 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 2.8419 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6086 0.5319 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6084 1.6300 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4142 -2.5569 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4085 -2.0891 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 -1.9478 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 -2.0391 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 -2.1032 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4324 -0.2059 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 -0.4325 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0189 -1.5304 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4623 0.3369 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2177 -0.9831 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3712 1.3373 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 1.4324 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2180 -1.7044 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7108 -2.4759 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0460 -2.6365 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2059 0.4666 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4947 1.1417 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5118 -0.3024 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 64 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 9 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 11 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 16 2 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 24 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 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 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 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 M END > <PUBCHEM_COMPOUND_CID> 46173808 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 16 36 28 27 18 11 37 21 14 15 17 25 29 9 23 41 19 10 39 33 32 13 35 38 1 5 4 24 31 40 6 12 22 43 20 2 3 42 7 30 26 34 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 10 0.14 14 -0.28 16 -0.15 19 -0.15 20 0.14 23 0.28 24 0.14 25 -0.28 26 0.14 27 -0.3 3 0.14 47 0.15 5 0.14 53 0.15 64 0.4 66 0.15 67 0.15 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 22 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 12 18 24 25 26 hydrophobe 5 2 3 4 7 9 rings 6 10 14 15 20 21 23 rings 6 2 3 5 6 8 11 rings 6 5 8 10 14 16 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 02C08E7000000008 > <PUBCHEM_MMFF94_ENERGY> 91.2256 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.868 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18202282520182619952 10299344 5 18040718065663199570 106641 1 18409448103405828624 10670039 82 11602811398150858239 11315181 36 18114181942782194981 11578080 2 12606307022222235249 11646440 116 18059862765724917688 11719270 70 18341615910794011334 12035758 1 18130790083162768337 12166972 35 17167866391175287420 12236239 1 17749112200860516397 12838862 33 18342165649728599765 13540713 4 17700707155447571316 13668630 136 17022621970487572090 13782708 43 17458344194779444154 13811026 1 18341050731119216311 14251764 18 18113622304644015958 14394314 77 18262237703397240409 14849402 71 18270118062611693472 15183329 4 10809338928388329612 15198563 99 13407063769973874566 15301273 46 17917718985450485646 16994733 274 13901914392406790155 21130935 74 17917440778812726527 21150785 3 12251900404022170602 21267235 1 18407762530294251576 21792934 111 18342174471058909889 22224240 67 16773796999905791238 23559900 14 18337388369583169865 23576562 1 10087335834221311987 249057 3 14346084143708102234 2838139 119 14620790505679974042 3004659 81 18188221965397184068 335352 9 18410854374129352709 3383291 50 18260268580977139914 350125 39 18340495538446846309 4093350 32 15697728017033618060 4340502 62 18202003222664969606 437815 12 13118002193269745358 5104073 3 18058176024572211650 5758199 1 14692571013796665518 59682541 35 18202282537004046706 9953998 17 17418371415276337495 > <PUBCHEM_SHAPE_MULTIPOLES> 590.94 22.23 2.05 1.32 22.88 0.35 -0.3 -6.87 10 -0.73 0.16 0.49 -0.2 0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 1234.764 > <PUBCHEM_SHAPE_VOLUME> 335 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042065: 5-dehydro episterol
