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Showing structure for CHEM003095: Rhodojaponin I
56928146 -OEChem-10201908333D 68 72 0 1 0 0 0 0 0999 V2000 -3.3245 2.6395 0.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 0.5977 1.8762 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 2.7859 -0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9802 -2.1415 0.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 0.1860 -1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 -2.0409 0.5222 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 -3.6157 -0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 -1.4147 -3.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 1.3737 -0.2773 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3219 -0.2226 0.8490 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9527 0.2325 0.4984 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3641 2.3141 -0.6844 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0713 1.3096 1.1272 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4180 0.1786 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 1.6061 -0.5981 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0404 2.1357 0.3518 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1562 -1.0779 0.3821 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9527 -0.4573 -0.5365 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1308 -1.1352 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 0.0877 -0.3088 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5062 -0.7322 1.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 -0.6998 0.9444 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4432 2.0616 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 1.6135 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5249 -0.2367 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 -0.7140 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 3.2811 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0229 -0.1935 1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -3.3558 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 -0.3965 -2.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 -4.3617 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 0.3928 -3.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 0.9520 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1676 3.0053 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 1.3418 2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4493 1.7825 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 -1.2576 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9778 -1.5408 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 -1.0067 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 -2.1745 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -0.1463 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5789 -0.1128 2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -1.7556 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9722 1.9151 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 3.1476 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 2.0943 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 1.9875 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4498 -0.5592 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5916 0.4477 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5055 -0.2177 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 -0.4780 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4452 -1.7780 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 -1.2481 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 4.0417 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 3.8258 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 2.9116 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 -0.1711 2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 2.0976 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8915 -0.1770 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2796 -0.8668 2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8935 0.8069 2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 -2.5713 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7382 -4.0653 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 -5.3381 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 -4.4462 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 0.3616 -3.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 -0.0445 -4.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 1.4243 -3.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 57 1 0 0 0 0 3 16 1 0 0 0 0 3 58 1 0 0 0 0 4 17 1 0 0 0 0 4 29 1 0 0 0 0 5 18 1 0 0 0 0 5 30 1 0 0 0 0 6 22 1 0 0 0 0 6 62 1 0 0 0 0 7 29 2 0 0 0 0 8 30 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 36 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 53 1 0 0 0 0 26 48 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 56928146 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.3 11 0.28 12 -0.05 14 0.09 15 -0.05 16 0.28 17 0.28 18 0.28 2 -0.68 22 0.28 29 0.66 3 -0.68 30 0.66 31 0.06 32 0.06 34 0.1 36 0.1 4 -0.43 5 -0.43 57 0.4 58 0.4 6 -0.68 62 0.4 7 -0.57 8 -0.57 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 3 14 25 26 hydrophobe 6 1 9 11 12 14 15 rings 7 9 10 11 13 16 17 19 rings 8 10 13 18 20 21 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 11 > <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> 0364A79200000001 > <PUBCHEM_MMFF94_ENERGY> 146.4882 > <PUBCHEM_FEATURE_SELFOVERLAP> 65.989 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18337385062732307872 10906281 52 18059866055538348280 11513181 2 18123453999917859279 11578080 2 17317004178727110956 11640471 11 17531833310228564300 12166972 35 17313099765770897917 12293681 25 18059312979830811230 12633257 1 18343301495882609145 12788726 201 18130517344271630673 13140716 1 18193553595995926467 13224815 77 18334297539349782225 13583140 156 17916006036465680602 14223421 5 18051685839340468081 14790565 3 18410295766515130753 15664445 248 17109618895811689709 16728300 4 17389639926786715611 16945 1 17968360291180004200 17349148 13 17918270931175468266 19591789 44 18336541629960571179 20600515 1 18411987965721495220 20691752 17 18126305050911211285 20775438 99 17190329564714197471 20905425 154 17907304595278678349 21033648 29 17896014629701997245 23184049 29 18192710274619090659 23419403 2 16818492311200367568 23557571 272 18272384052563904948 23559900 14 18340480064016912610 25223398 141 17894618276511251239 2818148 4 17607551290524543651 35225 105 18340193167874012038 469060 322 17201898539513015919 57527306 92 16154262785343434829 9709674 26 18413384345836586258 > <PUBCHEM_SHAPE_MULTIPOLES> 611.59 7.18 3.84 2.42 1.56 2.21 3.07 1.15 -2.02 -3.19 -0.98 1.46 0.19 0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 1317.61 > <PUBCHEM_SHAPE_VOLUME> 332.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM003095: Rhodojaponin I
