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Showing structure for FDB015556 (Methuyl tanshinonate)
624381 -OEChem-03232318333D 43 46 0 1 0 0 0 0 0999 V2000 5.1805 0.9585 -0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9328 2.3405 0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 1.1963 -1.5823 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 -2.7786 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 -2.0760 -0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1752 -0.1991 0.3722 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5228 -1.6228 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 0.0893 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 -2.6496 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 -0.9400 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 -2.3842 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 -0.5875 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6771 0.0244 1.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2395 1.4244 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 0.7318 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 0.7677 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 1.7612 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 1.0713 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 -1.6155 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5076 0.1879 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 -1.2063 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6932 0.9495 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2914 2.2564 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0787 0.4677 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0200 1.8327 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 -1.8745 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -1.6884 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 -2.6221 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -3.6593 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5105 -3.0124 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 -2.7066 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -0.5064 2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 -0.3348 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6557 1.0844 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 2.2250 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 2.8039 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8188 3.1954 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7979 1.2917 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2164 -0.0383 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3220 -0.2400 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5596 2.8219 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 1.4026 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9787 1.9271 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 15 2 0 0 0 0 4 19 2 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 624381 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 6 3 2 8 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.43 10 -0.14 11 0.14 12 0.09 14 -0.15 15 0.66 16 0.05 17 -0.15 18 0.09 19 0.48 2 -0.28 20 -0.09 21 0.66 22 -0.18 23 -0.01 24 0.18 25 0.28 3 -0.57 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.57 6 0.2 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 18 20 22 23 rings 6 12 16 18 19 20 21 rings 6 6 7 8 9 10 11 rings 6 8 10 12 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 000986FD00000001 > <PUBCHEM_MMFF94_ENERGY> 64.1333 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.736 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17619066578412653167 10498660 4 18341618122554273992 10616163 171 18411419552643500439 10759866 29 18408888408373037802 10967382 1 18268988692122602075 11578080 2 13684646458415634841 12107183 9 17688869735594522041 12173636 292 18270390603870889655 12236239 1 18113334245725163400 12390115 104 17916598523052010905 12403814 3 17749103375045705589 12553582 1 18197207264350256407 12788726 201 17971750235905794523 13140716 1 18268418217175514481 13224815 77 18409167705569136466 14617045 38 18413112770849170089 14790565 3 18411705352557417144 15196674 1 18411698768435712915 15536298 74 18271239409256408123 1601671 61 18410855473445905168 16752209 62 18341609373236497506 16945 1 18341042033894993627 1813 80 17168148884201314533 18608769 82 18338803441564939579 18681886 176 18338516447834743712 19591789 44 18124311602133916843 20511986 3 18115009896829413748 20691752 17 17604149233659390362 20715895 44 17903627489362420357 21267235 1 18340492140637143715 21421861 104 17969773086834635386 22149856 69 18341625776613108297 22393880 68 18272089448088383268 23559900 14 18128532657417237478 25147074 1 18336813252177251034 3004659 81 18336828581189466730 335352 9 18196369217219543558 34797466 226 17632301202323021332 34934 24 18412260640415497002 350125 39 18412263956847693881 3545911 37 18412544297172206129 4340502 62 17022910025543935179 474 4 17894355488182819012 495365 180 17059757962920722194 5104073 3 18411134710380782147 633830 44 17894633612737100258 67856867 119 18335977589481095370 7808743 9 18410574032860308608 9709674 26 18341895160640247127 9981440 41 18261395606755880866 > <PUBCHEM_SHAPE_MULTIPOLES> 485.14 11.58 2.79 0.91 0.88 1.1 0.1 -5.16 -1.52 0.03 -0.19 -1 -0.15 -1.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 1084.76 > <PUBCHEM_SHAPE_VOLUME> 256.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015556 (Methuyl tanshinonate)
