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Showing structure for FDB012460 (Phaseollin)
4063834 -OEChem-03252315323D 42 46 0 1 0 0 0 0 0999 V2000 -0.2517 0.0853 -1.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5835 1.5535 1.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 0.1278 0.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0661 -2.4717 1.3802 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 2.1395 -0.7797 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4738 0.8370 -1.5107 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1888 1.7296 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 2.5806 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 0.5660 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 -0.0179 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -0.0203 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 0.3790 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 2.3548 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6246 0.6014 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.0774 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 1.7795 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8861 -1.2417 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 -1.2345 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 -1.7252 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 -0.4510 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7187 -0.6981 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -2.0672 1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 -2.0610 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2190 -1.6679 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9022 2.9344 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 1.0764 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8565 3.4337 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0881 2.9134 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6285 3.2729 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 2.2571 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 -1.5676 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -1.7221 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 -2.6350 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1660 -0.1452 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 0.0441 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3718 -0.2352 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2381 -1.5669 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -1.6278 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 -2.3179 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 -2.9975 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 -3.0068 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2450 -3.2719 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 24 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 30 1 0 0 0 0 17 23 2 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4063834 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.36 10 -0.14 11 0.03 12 0.08 13 -0.15 14 0.08 15 0.42 16 -0.15 17 -0.15 18 -0.18 19 -0.29 2 -0.36 20 -0.15 23 -0.15 24 0.08 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.53 41 0.15 42 0.45 5 0.14 6 0.42 7 -0.14 8 0.28 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 15 21 22 hydrophobe 5 1 5 6 7 9 rings 6 10 12 17 20 23 24 rings 6 2 5 6 8 10 12 rings 6 3 11 14 15 18 19 rings 6 7 9 11 13 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 003E025A00000001 > <PUBCHEM_MMFF94_ENERGY> 81.9689 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.171 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 9943539483475223227 10928967 22 18410852157700173302 11370993 144 17202212815112858206 11552529 35 17632570548222222535 11578080 2 17967805072410978733 11640471 11 12247396731454455997 11796584 16 17750783351656659530 12363563 72 18114184172186602691 12422481 6 17984735301685349451 12553582 1 18271814561333165783 12633257 1 17561089145859285155 12714826 92 18335703776035152308 12824470 246 17968370161257281010 12892183 10 17988364870434537913 13103583 49 18271821119969831203 13140716 1 18201712917051174288 13224815 77 18261955146367709214 13544653 18 18336259145566176005 13583140 156 17845927451039785056 14142880 1 12175616266297720273 14223421 5 18272928345074124685 14251764 30 18059307478547300366 14341114 176 18130792295144720370 14341114 328 16772962543985273059 14787075 74 18408888460387106648 14790565 3 17476071809823159120 14848178 5 17749938999630241154 14848178 96 9439411232775267354 14955137 171 17704079482438239792 14957384 54 12535622756820315658 15163728 17 10591756640770826408 15209289 33 18408325479599164450 15238133 3 15625958567634826147 15475509 84 17846511322111670401 17780758 139 18200585887620193458 1813 80 18040441009411472853 18186145 218 12540991659324256852 19862831 5 13840266978929023124 200 152 15213024821366671172 20028762 73 17845364617009199815 20681677 274 18341325699341773201 20775530 9 17970912395403074779 21033648 29 16271354198100951378 22393880 68 11891340858956040528 22950370 63 18342181046885318294 23559900 14 18261382364902240853 2838139 119 10663819646193682202 3472631 163 11743841344030556451 5104073 3 18271796871032604762 5486654 36 18411421682904821777 57724786 102 12823295723911254506 633830 44 14057859132197383582 7097593 13 17988645263132159149 7970288 3 18114750442240285819 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 10.15 2.78 1.47 4.74 0.4 -0.02 -8.29 3.24 -1.44 0.59 -0.39 -0.27 0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 1068.436 > <PUBCHEM_SHAPE_VOLUME> 245.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012460 (Phaseollin)
