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Showing structure for FDB007140 (Risbitin)
108064 -OEChem-10012102553D 38 39 0 1 0 0 0 0 0999 V2000 -2.7712 0.3820 -1.9813 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -0.2467 1.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 0.3014 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 1.3398 -0.2333 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5665 -1.0189 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 0.8384 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 -0.1651 0.3322 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7812 0.7072 -0.5883 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9644 -1.5933 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0828 -0.5565 0.2177 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5321 -2.0541 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 -1.5365 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 2.2185 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 0.3144 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 0.5420 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 0.5274 -1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 1.9917 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2839 1.1739 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 1.7287 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -0.2670 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 1.4472 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 -2.1621 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 -2.3035 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0165 -1.0094 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 -2.4295 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 -2.9091 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 -2.2600 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 -1.4887 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 2.8948 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 2.8497 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 1.6372 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6435 0.0133 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -0.2829 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 1.2973 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6240 -0.3874 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4658 0.8906 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 0.8751 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 0.3619 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 32 1 0 0 0 0 2 10 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 108064 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 10 0.28 11 0.14 14 -0.28 15 0.14 16 -0.3 2 -0.68 3 -0.28 32 0.4 33 0.4 37 0.15 38 0.15 4 0.14 5 -0.28 6 0.14 7 0.14 8 0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 6 3 4 5 8 9 10 rings 6 3 5 6 7 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001A62000000001 > <PUBCHEM_MMFF94_ENERGY> 24.8469 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.462 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18411134762178520298 12173636 292 18269559342836379557 12403814 3 17676488375941219599 12491281 212 18339934696868290616 12507557 5 17895186727822276452 12932764 1 17346312661691860358 13024252 1 13334736830262402469 13027679 85 18341613784674254353 13140716 1 18195247955977250226 13296908 3 18186805733942984154 13380535 76 18409160000693446710 13581323 91 18259706722261064482 13583140 156 17168130278461237488 13675066 3 17967522489832961858 13764800 53 18409454656613208425 14144814 61 18410292484790130192 14289901 80 15647342978247837468 14614273 12 18187358783954369661 15219456 202 18335422318180320623 15309172 13 18412268345455061339 15775835 57 17989208118432626819 16945 1 18342454846069772626 17844478 74 18041010543950509699 17846911 113 18412257359223844458 18186145 218 17988929976772479002 19026448 5 15791729711320015998 200 152 18270950324024715695 20112054 60 18413386549107414136 20510252 161 18343867714348555144 20525323 117 18272647896641810641 21061003 4 18340775948123825281 21501502 16 18197218044527856058 2306618 200 18186513294025621189 2334 1 17835519705967803370 23402539 116 18272076223931590652 23463225 33 18187641376081590866 23493267 7 17676478432812536433 23557571 272 18270134507418529583 23559900 14 18271529784507694900 2748010 2 18193000322171266966 353137 74 18409444748181620211 4175511 318 17821999913445312493 633830 44 17775012301502376196 7364860 26 18197494022453369090 8030462 33 18272082743327988044 81228 2 17695054892407749802 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 6.88 1.86 1.21 5.08 0.15 0.19 -1.24 -0.22 -0.62 -0.29 -0.28 -0.28 0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 652.539 > <PUBCHEM_SHAPE_VOLUME> 182.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB007140 (Risbitin)
