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Showing structure for CHEM030247: 5,8-Epoxydaucane
323964 -OEChem-03252303323D 42 44 0 1 0 0 0 0 0999 V2000 0.6812 0.8309 -0.7698 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 -0.0310 0.0848 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4624 -1.4777 -0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5608 -0.2002 -0.2574 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9522 0.9619 -0.0831 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1977 0.5468 1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 -2.3126 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 -1.5722 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9167 -1.5543 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 1.2717 1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 -0.3813 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 0.9228 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 -1.9164 -1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 2.0891 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 2.2429 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9471 0.5798 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 -0.3006 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 -0.2126 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 1.2893 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 -2.3689 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 -3.3428 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 -2.5164 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 -1.5627 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5889 -2.1288 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 -1.4276 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3642 2.3474 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2669 0.9584 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6709 -0.3112 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 -0.5873 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 1.0559 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -2.9043 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5378 -2.0057 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -1.2213 -2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 3.0234 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 2.2591 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9736 1.8631 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 2.1507 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 3.0289 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1202 2.5957 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0469 0.3932 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6193 1.4055 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3065 -0.3052 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 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 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 323964 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 15 14 10 12 4 11 13 7 8 16 6 17 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.56 2 0.28 5 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 3 12 15 16 hydrophobe 5 2 3 4 7 9 rings 8 1 2 3 5 6 8 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0004F17C00000001 > <PUBCHEM_MMFF94_ENERGY> 68.8544 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.369 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18272081665196290222 10863032 1 18187650253362266770 10948715 1 18334859445625812532 10967382 1 18408323272049102229 12423570 1 17335649855618672814 12491281 212 18040726895467224076 12654215 9 17832697972610305869 12808571 1 18114462369939755664 13024252 1 17101427477949308746 13132413 78 17904470810248119066 13380535 76 18411417310754825023 14181834 199 18265906756576593422 144361 1 18412831295492787818 15490181 7 17841704407392620618 15490181 8 18198640864087328145 15557651 10 17698457850571852682 15775835 57 18272088322601333669 16945 1 18335420136495033954 18186145 218 18269278975992801757 19868273 325 17616531095886623885 20511035 2 18341882009365691938 21501502 16 18411134766394665131 21524375 3 18413101775432140373 21947302 44 18410011000996540615 22094290 62 18334573538353713116 22344851 341 17835240052041512587 22802520 49 18341341088061817093 2334 1 18338516472944911115 23419403 2 15532145705780206817 23559900 14 18059302071668829088 238 59 18050254043668898733 241688 4 17118058218216133330 25 1 18271812289316525593 2748010 2 18268997655360581131 430814 3 18114455768517090392 5084963 1 18341044142823935377 5255222 1 17770220771304083874 528886 8 18334574637791221568 549884 4 17917989481826480665 63268167 104 18126285238089788611 7364860 26 18129095624196658487 81228 2 17693077978979627931 9999458 23 17821730498589257399 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 4.32 2.53 1.17 2.32 0.28 0.05 -2.01 -0.48 -0.22 -0.31 -0.33 0.05 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 685.827 > <PUBCHEM_SHAPE_VOLUME> 185.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030247: 5,8-Epoxydaucane
