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Showing structure for CHEM061140: ATM4 4-acetoxy analog
23258168 -OEChem-09192620093D 54 56 0 0 0 0 0 0 0999 V2000 0.3916 3.6123 -0.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 1.0426 -0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4836 -0.6415 0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4802 -0.6844 0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 1.0781 2.2191 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 -1.0885 0.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 -0.5395 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 0.2510 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6317 0.0636 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1733 -0.3452 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 -0.7748 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 -2.1844 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -0.5371 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 -1.9311 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7199 1.6393 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 1.4798 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 -2.7410 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4814 2.2541 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 -0.2850 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 -3.0303 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2179 -1.1374 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 -2.5106 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2805 -2.5524 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3236 -0.2708 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 1.2159 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 4.3393 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 1.6390 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2075 -0.4500 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 3.0889 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -1.2764 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 0.3075 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2731 -1.2102 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 0.4118 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 -2.4479 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 2.1918 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 2.0554 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -3.8203 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 -4.1112 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 -3.1837 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9193 -2.9137 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 -2.9632 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3153 -2.8752 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7279 1.5468 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 1.5040 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0105 1.7346 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 5.4032 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 4.1837 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1006 4.1196 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3531 -1.4053 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1877 -0.0339 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6853 0.2537 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7333 3.1920 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 3.4979 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0007 3.6471 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 24 2 0 0 0 0 5 27 2 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23258168 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 37 4 48 47 11 40 27 20 39 14 42 9 31 32 25 12 34 24 43 6 38 41 7 44 36 13 10 16 2 35 17 29 5 21 23 19 18 3 30 22 46 28 45 15 8 33 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.36 10 0.14 13 0.3 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.23 20 -0.15 21 0.08 22 -0.15 23 0.3 24 0.57 25 0.06 26 0.28 27 0.66 28 0.28 29 0.06 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.57 6 -0.66 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 11 12 19 20 21 22 rings 6 7 8 9 15 16 18 rings 6 7 9 11 12 14 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0162E43800000001 > <PUBCHEM_MMFF94_ENERGY> 121.0461 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.572 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18337389469326691723 11315181 36 18408324410447524842 12166972 35 18342733052924823289 12236239 1 17894910767430554086 12403260 363 18341051904193855685 12422481 6 18196092140785326426 12516196 113 18335415794657695958 13004483 165 18335406955847161410 13140716 1 18411985775309331737 14068700 675 18201429325019161461 14117953 113 18410290294736676437 14178342 30 18270974448871756907 14394314 77 18336829680205651296 14466204 15 18410294683438806834 14790565 3 18410579496312157108 15042514 8 18264766571924950838 15420108 30 17981608161466306729 17492 89 17975133454896375075 17980427 23 18060426811042873877 1813 80 17385444302600969854 18681886 176 18340194297824891763 192875 21 18341611551370232301 20600515 1 18271255936686572500 21033648 29 17560788936251171002 21236236 1 18342737386251172171 23366157 5 17826515758209443524 23522609 53 18115896052405884988 23559900 14 18268421515815769113 25147074 1 18262813976428423588 3004659 81 17967249819708227406 3178227 256 18334306383246399603 335352 9 18408318913232453223 345986 75 17750774594312990258 350125 39 18339364162219077557 392239 28 17703516519161963761 4409770 3 17897995846328271205 5104073 3 18340757171048982138 > <PUBCHEM_SHAPE_MULTIPOLES> 562.48 13.8 4.11 1.01 15.48 2.93 0.31 -4.38 2.62 -0.81 -0.23 -0.63 0.44 -1.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 1212.906 > <PUBCHEM_SHAPE_VOLUME> 310.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061140: ATM4 4-acetoxy analog
