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Showing structure for FDB016342 (Dihydrooroxylin)
5316733 -OEChem-09042108203D 35 37 0 1 0 0 0 0 0999 V2000 -0.7858 0.8444 0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -2.9251 0.4207 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 -1.9324 0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 0.3223 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 2.8120 -0.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 -0.2991 -0.3268 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1544 -1.5478 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 -0.6043 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.8022 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 0.6547 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 0.0047 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -0.7227 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 1.8011 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 0.4260 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 -0.5409 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 0.8295 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 1.6852 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2518 -0.2613 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8330 1.1089 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7240 0.5634 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2789 -0.4164 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 -0.4345 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 -1.4274 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 -2.4199 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 2.7838 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 -1.1867 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 1.2561 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9457 -0.6865 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2015 1.7486 1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7855 0.7803 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0753 -1.8068 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 2.5476 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6980 -1.3564 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 -0.6122 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1007 0.1746 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 9 2 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 14 1 0 0 0 0 4 21 1 0 0 0 0 5 17 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 19 2 0 0 0 0 16 27 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5316733 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 6 2 7 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.36 10 0.08 11 -0.14 12 0.08 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.45 4 -0.36 5 -0.53 6 0.42 7 0.06 8 0.09 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 1 6 7 8 9 10 rings 6 11 15 16 18 19 20 rings 6 8 10 12 13 14 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 21 > <PUBCHEM_CONFORMER_ID> 0051207D00000001 > <PUBCHEM_MMFF94_ENERGY> 73.5872 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.627 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17760927333801836202 10693767 8 18129658591615617862 10906281 52 18340784714531741428 11471102 20 18408601439842920731 11796584 16 15410899535002061750 12011746 2 18408328774450711446 12107183 9 17623014495639707273 12236239 1 17989487416019284249 12644460 14 18114176402279677906 12730499 353 18260833713068800363 13140716 1 18334573589830043618 13167823 11 18202560696545313223 13540713 4 18050581921972869458 13583140 156 16805317829695400849 13862211 1 18337668621058352770 14528608 73 18411133654177126485 14790565 3 18337119994288509908 14911166 2 18409732867894834926 15099037 51 18410858767685652454 15196674 1 18337954613707279240 15475509 8 17985290507406592676 15788980 27 15554441899274419269 1601671 61 18260550017704442516 17834072 33 18343579659930105775 18186145 218 18409725179365369837 18681886 176 17775559862434962714 19784866 240 15912781500826813286 200 152 17775003500776711577 20612939 158 18410292527402498421 20645477 70 18335697209167371287 21033648 144 18262789782713926685 21033648 29 17385710401251849941 21267235 1 18343309171411205375 21307412 95 17986700146081309758 21641784 216 17822871761990251588 21709351 56 18412539895200311549 221357 26 18411694362121183357 23402539 116 17846777403814457581 23402655 69 18343017830393443061 23536379 177 16917352515151387302 23557571 272 14189582896973700963 23559900 14 18270400611503645136 25 1 18335137591913315019 29717793 49 17703791418401526773 335352 9 18409450298065395862 34797466 226 15984819389143609449 350125 39 18337111163714358541 3545911 37 18408042923044672715 474 4 18409447007603488721 495365 180 17702938266524961240 4990 188 17917998277771478677 5104073 3 18262796396905547048 59755656 215 18335137549380198349 602551 16 15625639709747872999 6138700 20 18340492154118131806 633830 44 18341328976343707077 8272917 22 18412546470605155487 9981440 41 16978686829940190713 9999458 23 18040436616171378276 > <PUBCHEM_SHAPE_MULTIPOLES> 402.82 11.47 2.18 0.89 6.06 0.21 -0.12 -2.59 -2.2 -2.03 0.35 0.57 0.07 -0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 889.073 > <PUBCHEM_SHAPE_VOLUME> 215.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016342 (Dihydrooroxylin)
