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Showing structure for CHEM025816: 24-Methylene-24-dihydroparkeol
157009909 -OEChem-03242318383D 84 87 0 1 0 0 0 0 0999 V2000 7.8548 -0.4446 -0.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 0.7168 -0.8483 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7835 -0.3659 -0.0308 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5148 0.7578 -0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2381 -0.1120 -0.5040 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5756 -0.6993 0.2706 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0820 -0.6420 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 1.9620 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2389 0.7130 0.0623 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3203 1.4314 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 -1.7477 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 1.7396 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 1.8151 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8092 0.7951 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 0.4577 -2.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -1.7483 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 -1.7380 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 -0.6986 0.3422 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7094 -0.1842 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4484 -0.3413 -0.6436 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8469 -1.7172 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5813 -1.1448 1.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2969 2.1552 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3273 0.7515 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 -0.3111 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 -2.2163 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9240 -0.8381 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2535 -0.4189 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8263 0.9120 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8626 -1.2210 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6576 0.7176 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6560 1.6646 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 1.1146 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 -0.5279 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7256 2.7380 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 2.4271 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 0.9394 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 1.7209 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 1.8842 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 -2.0661 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 -2.5241 0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 1.4810 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 2.7481 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7835 2.8002 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 1.7919 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 0.3813 -2.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 1.2913 -2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 -0.4499 -2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 -2.7236 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 -1.5521 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -2.7546 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3377 -0.2771 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0931 0.7873 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 -0.2747 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 -0.9468 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3098 -0.1062 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1035 -2.0587 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3119 -2.4526 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 -1.3034 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 -2.1027 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0783 -0.4208 2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3913 2.1950 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9762 2.9987 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 2.3166 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3858 1.0373 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2719 -0.2417 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7918 1.4490 2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7974 -0.6910 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8203 0.7792 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 -2.6792 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -2.7018 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 -2.4940 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2013 -1.1189 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9109 -1.9316 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8582 -0.4929 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9810 1.5687 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8199 -0.9702 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4150 -2.1612 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5324 0.0846 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0145 1.6809 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0664 0.2479 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0963 1.7805 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9071 2.6680 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5982 1.1528 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 73 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 14 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 16 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 27 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 28 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009909 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 35 52 22 47 55 57 27 50 25 42 9 18 11 46 44 34 53 19 28 30 17 54 26 29 45 3 24 31 20 48 51 12 41 33 40 8 49 15 43 13 56 16 2 38 14 32 37 39 6 23 36 21 10 7 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 11 0.14 16 -0.29 20 0.28 27 0.14 28 -0.28 29 0.14 30 -0.3 4 0.14 49 0.15 6 0.14 7 -0.28 73 0.4 77 0.15 78 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 26 hydrophobe 1 30 hydrophobe 3 14 23 24 hydrophobe 3 29 31 32 hydrophobe 5 18 25 27 28 29 hydrophobe 5 2 3 5 8 10 rings 6 2 3 4 7 11 16 rings 6 4 6 7 9 12 13 rings 6 6 9 14 17 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 095BC7F500000001 > <PUBCHEM_MMFF94_ENERGY> 134.4785 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.943 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18050286973224893287 10299344 5 18131351912689043903 10533779 47 18200048269674742483 10580692 12 18342176627612156797 11135926 11 18261101977132771199 11181472 205 17489322849219663985 11719270 70 16558754503351044055 12107698 1 15985106318475397202 12236239 1 16988560238572961382 12516196 113 18411698802800544149 12539765 74 18202010931846429847 12664476 115 18412823586933898008 12838862 33 18261095384309823255 13383665 225 18115326491912116276 13617811 41 16877662357539502886 13914758 101 17989211434643271209 14170010 4 18412544331948721288 14251764 18 18259982669825848873 14294032 229 15194739913332802379 14617045 38 18040714766374351762 14856354 85 15913038838541442717 15131766 46 16269650152878912720 15183329 4 18411697674052151833 15301273 46 18333733515770067991 15461852 350 17704347793782995151 15840311 113 18261396680012219605 15849732 13 18409729578092597191 16087824 20 18188207582354173693 18608769 82 18409164432735335637 19301679 30 17130436692627079542 20105231 36 17603874394771175635 20511986 3 18201146716461319107 20771845 171 16415212186814280660 21033648 29 18270105924816960456 21130935 74 18341895186821793419 21150785 3 12468359055265213237 21267235 1 18341615889714508246 21298829 104 18413393116782238363 21774942 28 17202777990830153753 21792934 111 18272360950499088624 221357 26 18412544306442668168 22224240 67 18343579659476938231 23559900 14 18337387265760341376 24771293 8 18262234537932068125 255183 451 17772200704421588294 3009799 131 16732700558558645615 335352 9 18410294739299983167 34797466 226 18411422821777933076 350125 39 18410855477398052636 3633792 109 18201443553871370667 4073 2 18188494695409445579 4093350 32 17846500313672497094 4169191 19 18411700998420596861 4325135 7 17917712396569811183 4340502 62 16588019130647970546 439807 62 18260267417963680818 4625314 4 18342177790947063590 5104073 3 18340197485006708256 58260988 393 15574702583007116316 59755656 215 18260265243887393611 6009941 240 17531251682090061867 6081469 158 16877938313736763438 6086070 43 16988275491100177315 6523845 18 15554445171907467732 > <PUBCHEM_SHAPE_MULTIPOLES> 652.68 23.83 2.08 1.35 33.84 0.07 -0.08 3.39 -2.84 -0.75 0.07 0.1 0.14 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 1354.841 > <PUBCHEM_SHAPE_VOLUME> 369 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025816: 24-Methylene-24-dihydroparkeol
