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Showing structure for CHEM045801: Flavanon
10251 -OEChem-10181923333D 29 31 0 1 0 0 0 0 0999 V2000 0.1702 -0.8978 -0.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 2.8109 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 0.2778 0.3497 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1024 1.4985 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 0.0211 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 1.7063 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 0.4841 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 -0.7527 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 0.6123 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 -0.8066 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 0.5571 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 -1.9231 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 -0.6152 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -1.8527 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 0.3756 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8466 -1.0433 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7583 -0.4522 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 0.4247 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 2.3950 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 1.3656 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 1.2606 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 -1.2686 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 1.5091 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 -2.8917 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3970 -0.5651 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 -2.7630 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0138 0.8364 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2011 -1.6853 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8221 -0.6358 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 16 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10251 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.57 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.42 4 0.06 5 -0.14 6 0.42 7 0.09 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 6 1 3 4 6 7 8 rings 6 5 9 10 15 16 17 rings 6 7 8 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000280B00000001 > <PUBCHEM_MMFF94_ENERGY> 49.1656 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.403 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18131630106284347207 10616163 171 18129943506787103855 11471102 20 18334857238133837772 11578080 2 17915149426286731033 11806522 49 18411416228328010442 12107183 9 17552931624110952603 12236239 1 18131070446333734379 12251169 10 18343304751594465111 12553582 1 18336542707897505482 12670546 56 17917424337350401977 13134695 92 18260828202599372924 13140716 1 18191865845736856864 13167823 11 18272932734741665207 13760787 5 18259990370496423916 13862211 1 18335698309259410330 14251717 144 18408882953674816598 14252887 29 18270967843238864578 14289901 80 15554445206056293815 14576447 43 18270111439259868007 15196674 1 18409729517424795904 15375462 189 18411138013220895714 15442244 35 18340491066947820417 15536298 74 18272650177374946352 15848700 24 18335981991579740022 15848702 151 18341333301471011727 16945 1 18335140920887346780 17357779 13 17894899720579276165 1813 80 18337967679245824542 18186145 218 17458059378840111145 19050596 39 18202568393079293283 19422 9 18272370910285816951 200 152 18343576357153002591 20612939 158 18334577983423403220 20645477 70 18187642552443551053 20871998 22 18269280049850735470 21267235 1 18412271605630780870 21641784 216 17750252326453652260 221490 88 18190184670587921107 2255824 54 18338239374666495228 22646028 1 18201717358062688699 22646028 28 18343580750619969623 23402539 116 18338510838095609242 23463225 33 18342459240037574895 23557571 272 15266795346590879145 23559900 14 18341043107488864939 2748010 2 18192982721959673476 2871803 45 18114742633978548370 474 4 18193273215940801424 5104073 3 18343585161688507523 573450 72 17775566433993414459 602551 16 15553873516007982183 7364860 26 18340767147693644040 77492 1 18131636711843659133 83771 10 18410009897269079720 84936 182 17913490417637570048 9709674 26 18411425033275309007 9971528 1 18412823582174518728 9981440 41 17404570568621030681 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 8.93 1.98 0.87 4.19 0.68 -0.02 -2.67 -0.66 -1.83 0.25 0.71 -0.01 -0.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 746.682 > <PUBCHEM_SHAPE_VOLUME> 180.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045801: Flavanon
