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Showing structure for CHEM030622: Atrovirisidone
10342405 -OEChem-03252312043D 57 59 0 0 0 0 0 0 0999 V2000 0.7087 0.9981 1.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 -1.6933 0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 -3.5447 -0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 -2.8369 -1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5994 2.0276 2.1451 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 2.2595 0.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4930 -1.9305 -1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 0.3673 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 -0.5888 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 0.0043 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 1.7685 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 -0.2142 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -1.2968 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.8998 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 -2.2576 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 2.6593 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5611 -0.3907 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 -1.0322 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 0.3329 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 1.1689 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 3.7674 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8847 -0.1743 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0193 0.9354 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 -1.7972 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -1.1904 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8784 0.1751 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 4.6116 -1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 4.2622 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9009 -0.3714 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4587 0.3146 -1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -4.4339 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 1.8041 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4247 2.1476 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 0.8123 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7416 -0.8081 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 2.3637 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2195 -0.7390 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -2.8636 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 -2.6241 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 0.6522 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 4.2029 -2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 5.6290 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 4.6592 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4633 3.8482 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0111 4.0629 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 5.3472 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4357 -0.7232 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4133 0.5707 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6460 -1.1138 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7157 0.4631 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 -0.4053 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9662 1.2734 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 -4.0853 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 -5.4171 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 -4.5301 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 2.7081 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1882 -1.3503 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 14 1 0 0 0 0 4 39 1 0 0 0 0 5 20 2 0 0 0 0 6 23 1 0 0 0 0 6 56 1 0 0 0 0 7 25 1 0 0 0 0 7 57 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 21 2 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10342405 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 39 71 43 114 22 35 11 66 76 109 110 94 107 69 92 10 104 73 72 31 58 41 38 3 93 74 20 68 103 101 98 75 32 83 60 90 102 40 70 67 27 105 30 95 87 46 84 55 111 78 36 96 99 48 77 6 29 21 25 112 7 81 37 62 54 56 23 82 65 64 16 34 50 53 108 86 8 97 47 51 45 63 5 100 80 52 113 59 91 15 24 33 44 88 13 12 57 4 49 18 28 89 17 26 61 9 2 85 42 19 106 14 79 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.23 10 0.08 11 0.28 12 0.28 13 0.08 14 0.08 15 0.08 16 -0.29 17 -0.29 18 0.08 19 0.09 2 -0.17 20 0.63 21 -0.28 22 -0.28 23 0.08 24 -0.15 25 0.08 26 -0.15 27 0.14 28 0.14 29 0.14 3 -0.36 30 0.14 31 0.28 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.53 40 0.15 5 -0.57 56 0.45 57 0.45 6 -0.53 7 -0.53 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 3 21 27 28 hydrophobe 3 22 29 30 hydrophobe 6 18 19 23 24 25 26 rings 6 8 9 10 13 14 15 rings 7 1 2 10 13 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 72 > <PUBCHEM_CONFORMER_ID> 009DD00500000001 > <PUBCHEM_MMFF94_ENERGY> 120.7869 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.855 > <PUBCHEM_SHAPE_FINGERPRINT> 10190108 129 18267043677949766673 10498660 4 18334847346781879276 10670039 82 18263370183631038118 1100329 8 18193839464798046377 11049842 53 17469324090121343101 11796584 16 13901902323880640783 12788726 201 18261672558561783513 13140716 1 18340469158557494971 14020679 6 17822576126969894363 14022347 108 18261103101764778409 140371 6 17546711012528409071 14790565 3 18412549786631345769 14955137 171 18336276733921502561 15081414 286 18340204189097787465 15210252 30 18115868667108849564 15439362 3 18121215643947903093 15840311 113 17988927786882990777 15927050 60 17760660556608640941 1601671 61 18335977658047799001 19311894 1 17550962386385779156 19319366 153 17604135017312347282 19591789 44 18341328890660651769 20642791 105 17975961078209324906 20642791 178 17684370941999496044 20691752 17 18267560546534644699 20739085 24 18410580570106709489 20832881 197 17846502525733388755 21033648 29 18201421598605390849 21285901 2 18272094850977848502 21641784 216 18189065195894086181 221357 26 18271528607079994398 22182313 1 18266433482939909449 23559900 14 18128815421189689576 23576562 1 18263636424944183023 238 59 16310176643792337988 3178227 256 18337123353859602091 350125 39 18339640023372644280 46194498 28 18342464708074320764 57527358 35 15069441753858293997 59554788 170 18412261714057211189 6287921 2 17618504727964532528 > <PUBCHEM_SHAPE_MULTIPOLES> 596.88 11.38 5.07 1.42 10 2.9 -0.02 -2.71 2.25 -0.45 0.98 -0.48 0.56 1.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1284.96 > <PUBCHEM_SHAPE_VOLUME> 328.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030622: Atrovirisidone
