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Showing structure for CHEM027051: Dihydroretrofractamide B
10893678 -OEChem-09042104523D 57 58 0 0 0 0 0 0 0999 V2000 0.3343 3.3023 0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 3.1662 -1.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 -2.7637 0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 -0.5702 -0.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 -1.1304 0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 -0.2053 2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7547 -2.5975 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 1.2756 1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8954 -3.5460 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 1.7743 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 -3.2730 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 2.3099 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 1.6950 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 2.7528 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 -0.0067 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 2.6751 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 -3.3749 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 2.1505 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -0.4942 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0855 0.0120 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9942 1.3889 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 3.5612 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -2.3784 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 -1.7070 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 -2.5070 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 -1.5094 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9808 -1.0085 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 -0.8568 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 -0.3586 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5676 -0.4730 2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 -2.7154 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4845 -2.8912 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0121 1.4476 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9251 1.8780 2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9231 -3.4919 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7502 -4.5745 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 -2.3029 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 -4.0172 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 2.3764 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2275 1.2830 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 -0.6870 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -4.3318 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 2.0921 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7224 0.1842 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 -1.4856 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6122 0.6903 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5139 -0.9885 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2808 0.3393 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3990 2.1052 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 1.7594 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 1.3855 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 3.0137 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 4.6344 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 -1.4252 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 0.2600 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 -3.4658 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -0.5460 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 24 2 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 4 55 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 17 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 13 18 2 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 17 23 2 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10893678 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 2 20 23 6 54 70 50 85 58 1 34 66 53 61 89 27 81 83 78 4 30 84 77 46 57 40 3 37 39 79 88 31 47 36 80 56 93 19 73 38 65 13 18 35 71 33 7 10 28 60 74 62 75 90 42 86 11 87 76 63 51 17 44 49 48 82 43 92 8 41 55 26 68 24 22 67 72 9 21 32 29 45 15 16 59 64 52 12 91 25 14 69 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 10 -0.14 11 0.14 12 -0.15 13 -0.15 14 0.08 16 0.08 17 -0.29 18 -0.15 19 0.3 2 -0.36 22 0.56 23 -0.15 24 0.62 25 -0.15 26 -0.14 3 -0.57 39 0.15 4 -0.73 40 0.15 42 0.15 43 0.15 54 0.15 55 0.37 56 0.15 57 0.15 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 15 20 21 hydrophobe 5 1 2 14 16 22 rings 6 10 12 13 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00A6396E00000005 > <PUBCHEM_MMFF94_ENERGY> 34.632 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.675 > <PUBCHEM_SHAPE_FINGERPRINT> 10087517 78 18270677683886001170 10256941 240 17246385587453324580 10838868 49 16081644449271236909 10864689 126 18125728885565180844 11595378 159 18260821592813763082 12422481 6 18342742965730084226 13561361 72 18411696600162608642 17627616 140 17688882251023668669 21795232 40 18342168969195293105 25019877 29 16916515877404198471 3459 110 18413105082741659322 392239 28 18412545414238256128 445580 44 18260546740285939906 469060 322 18334015020759068586 474144 1 17973180696263943500 57828716 94 17170400878054166580 9543594 6 18198914793080975088 > <PUBCHEM_SHAPE_MULTIPOLES> 512.48 12.08 5.73 1.73 22.85 0.03 -0.22 4.04 -6.88 -4.73 2.07 -0.89 -0.73 0.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 1038.315 > <PUBCHEM_SHAPE_VOLUME> 298.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027051: Dihydroretrofractamide B
