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Showing structure for CHEM024858: Americanin A
131751085 -OEChem-09042103133D 40 42 0 1 0 0 0 0 0999 V2000 0.3102 1.1765 -0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9387 -1.3215 0.6057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6262 -3.2889 1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5531 -1.0518 -1.7014 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 0.9166 -0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2567 -1.4492 -1.9107 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9685 -0.0911 -0.2631 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4681 -1.0888 0.7945 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4566 0.1751 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 -2.4528 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 -0.1621 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0374 1.0501 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 -0.5675 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9502 1.1636 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0289 -0.2317 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 2.2050 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 0.9204 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1927 2.1385 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 -0.3214 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 1.4095 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1999 0.6670 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2457 0.8530 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0849 0.0978 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 -0.7463 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 -0.4411 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 -0.6921 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -2.3860 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 -2.9264 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 -1.3367 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2897 1.7462 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4871 -1.1843 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 3.1559 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7829 3.0450 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 2.1803 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -4.1526 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6656 1.4948 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 -1.6876 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 1.6320 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1545 0.0993 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4635 -0.6913 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 35 1 0 0 0 0 4 19 1 0 0 0 0 4 37 1 0 0 0 0 5 21 1 0 0 0 0 5 38 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 20 2 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751085 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 36 68 62 44 56 49 37 16 47 23 73 15 35 20 45 71 59 3 72 50 60 34 8 11 40 24 27 67 51 21 48 58 22 18 31 43 69 53 25 4 61 55 29 46 9 54 2 12 30 7 32 66 52 39 5 13 70 38 33 26 64 19 41 57 6 65 28 42 10 17 63 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.36 10 0.28 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.03 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.08 22 -0.18 23 -0.14 24 0.5 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.15 37 0.45 38 0.45 39 0.15 4 -0.53 40 0.06 5 -0.53 6 -0.57 7 0.42 8 0.28 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 6 1 2 7 8 11 12 rings 6 11 12 15 16 17 18 rings 6 9 13 14 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 10 > <PUBCHEM_CONFORMER_ID> 07DA5CAD00000001 > <PUBCHEM_MMFF94_ENERGY> 77.4431 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.798 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18040998436411224635 10366900 7 18333453127478495833 10595046 47 17846500335226188233 10670039 82 17895767184088686092 11488393 25 17629783191815117823 11578080 2 17170107028795926485 12236239 1 14836135346626276256 12616971 3 13110954331940513801 13140716 1 18117571832137042873 13533116 47 18187357689175760786 13540713 5 18119801414258589481 13590594 115 11240004468661193611 13668630 136 16486984977270360820 14251764 18 18335136484776779080 14528608 73 18411135831556766281 14767858 380 18335416902796091055 14787075 74 18343017830673596121 15131766 46 15359689932227802822 15142383 8 13254805607588102859 15537594 2 18412546492871250099 15880784 105 17775569749692388281 17349148 13 17967533458889577449 1813 80 12031789162720746658 18681886 176 17632004347611079977 200 152 16988565680101658432 20645477 70 17489035851563376550 21054139 6 18337383933324785487 21267235 1 18341336678211780211 21521239 73 18272930526838591391 22122407 14 14779562170252036612 221357 26 18130792226657910888 22393880 68 18266741277201435957 22956985 138 17098324308381200842 23402539 116 18410292544603050781 23536379 177 17131838642207249905 23559900 14 18339363071128800368 23569914 152 17117181907907336749 25147074 1 18191866717604532161 4325135 7 17988641917532113789 474229 33 18261115183581439881 53794403 172 18191028013413680540 59755656 215 18335987493164249598 59755656 520 18333726944444368062 6913067 236 17967801752527319373 7495541 125 15913322520218271811 8863177 126 13757489215762067533 9996256 80 18202282489564123372 > <PUBCHEM_SHAPE_MULTIPOLES> 458.69 14.67 2.25 1.2 2.02 0.99 -0.24 -1.04 -5.45 0.24 0.74 0.17 0.75 -0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 999.353 > <PUBCHEM_SHAPE_VOLUME> 248.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024858: Americanin A
