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Showing structure for FDB022923 (8-iso-PGA1)
6473771 -OEChem-09032120223D 56 56 0 1 0 0 0 0 0999 V2000 -0.8404 -4.2631 -0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5568 2.0773 -0.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1109 -0.2773 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6891 1.0314 -1.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 -2.1779 0.7032 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1493 -1.6633 0.6087 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6144 -1.3210 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 -1.7123 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -3.5420 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 -2.8780 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 -0.8219 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3814 -0.5074 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1826 -3.9385 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 -1.1748 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9194 0.6574 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 1.8183 -0.8426 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3999 -0.3303 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 3.1061 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 2.9471 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2754 4.2076 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7959 -0.7632 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 4.0759 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 5.3484 1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8755 0.1012 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -2.3442 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 -1.4031 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 -1.4030 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 -0.2674 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -1.6212 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0035 -2.7550 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -2.8819 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 0.2265 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8049 -0.9004 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -0.6298 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 -4.8963 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 -1.0913 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -2.2294 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2156 0.7885 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8218 1.5875 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -0.3847 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2389 0.7222 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 3.9069 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9217 3.4416 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7434 2.1268 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 2.6757 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 5.0524 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 4.4468 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 -1.8005 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 -0.6887 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 3.8572 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4873 3.2356 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9913 1.2785 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6622 6.2022 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4682 5.5762 2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9494 5.2341 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8167 0.2812 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 16 1 0 0 0 0 2 52 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6473771 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 78 122 102 32 113 80 62 114 83 19 101 25 63 89 84 90 81 40 58 77 35 22 2 82 5 97 117 119 27 93 70 118 121 72 88 100 99 48 38 51 18 103 66 98 116 16 110 28 54 96 86 120 44 59 111 10 105 17 79 56 55 21 85 26 14 36 74 11 115 92 61 68 65 95 6 31 60 42 69 104 91 76 9 47 41 43 57 67 12 109 7 75 33 73 108 37 50 106 24 71 94 30 87 49 20 23 46 52 29 39 107 13 34 4 45 112 15 64 8 53 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.57 10 -0.29 12 -0.29 13 -0.14 15 -0.29 16 0.42 2 -0.68 21 0.06 24 0.66 3 -0.65 31 0.15 34 0.15 35 0.15 38 0.15 4 -0.57 5 0.06 52 0.4 56 0.5 6 0.28 9 0.49 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 3 14 17 21 hydrophobe 3 3 4 24 anion 3 7 8 11 hydrophobe 4 18 19 20 22 hydrophobe 5 5 6 9 10 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 7 > <PUBCHEM_CONFORMER_ID> 0062C82B00000001 > <PUBCHEM_MMFF94_ENERGY> 19.5131 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.88 > <PUBCHEM_SHAPE_FINGERPRINT> 100830 39 18410012097041473528 10411042 1 18048318044564669507 10429389 16 17843135710040114550 10454371 7 18336839632636406524 12107183 9 17972587798253478482 13911987 19 18191854649000164221 14251757 5 18410011026972274288 14508225 48 18125147489017932455 14647877 51 18196648708243630032 14765038 42 17985559853264388577 15326923 133 17913204540915447600 155225 5 18266740178165269624 15876981 60 18262241126406560918 17818456 19 18118951504360451682 19930381 70 17256802829135125779 20101258 96 18118694442051704491 20771845 165 18200604575007788854 23559900 14 18052250996891833298 5047190 69 18412255152344436312 5171179 24 18197211670786151313 5372103 7 16952512604413254405 550186 7 18271529702180805766 6327066 14 18188765034083947311 7808743 9 18335980878671884330 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 14.62 7.31 0.85 37.69 6.57 -0.01 -0.71 -3.83 -7.73 1.45 0.02 0.37 0.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 918.95 > <PUBCHEM_SHAPE_VOLUME> 282.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022923 (8-iso-PGA1)
