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Showing structure for CHEM042572: AMX penicilloic acid
446954 -OEChem-10101914363D 47 48 0 1 0 0 0 0 0999 V2000 -3.8188 -0.5531 -0.2812 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 3.4141 1.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 3.4517 -0.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -3.5241 1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 -3.6223 -1.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 -2.2288 1.5923 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8438 3.1620 0.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 0.7078 -0.8024 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 -1.6730 -0.4662 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3004 -2.9914 0.3126 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 1.2338 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 1.4245 0.2782 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0975 -0.6386 -0.8775 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3073 -1.6463 -0.0482 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3283 2.0029 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4883 1.5361 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 2.8576 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 -3.0186 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 -1.9658 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 -1.9473 -0.3009 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1103 -0.5754 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 0.1037 -1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3704 -0.0343 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0029 1.3667 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 1.2288 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2728 1.9292 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8477 1.0199 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1186 -0.9536 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 1.1833 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 -1.3503 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3837 1.7401 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 3.0837 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8108 1.8128 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5508 1.2835 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4304 2.6017 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0874 0.9797 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2685 -1.5271 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3308 -2.2309 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 4.3549 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 -4.4070 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2188 -3.0072 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 -2.7918 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 -0.3239 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -0.5622 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 1.9022 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1644 1.6618 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 3.4995 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 2 39 1 0 0 0 0 3 17 2 0 0 0 0 4 18 1 0 0 0 0 4 40 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 26 1 0 0 0 0 7 47 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 9 37 1 0 0 0 0 10 20 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 446954 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 55 85 36 48 60 11 14 92 56 24 87 33 91 47 41 93 59 40 65 8 98 42 7 80 90 82 76 88 79 13 5 30 38 83 71 15 72 75 50 12 25 96 32 29 27 49 63 39 20 86 35 34 4 53 81 61 95 97 9 44 31 43 57 89 84 46 6 2 74 21 66 18 23 62 99 70 54 45 67 3 37 100 78 17 77 73 94 58 28 64 19 51 52 10 26 69 16 68 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.46 10 -0.99 11 0.23 12 0.33 13 0.5 14 0.36 17 0.66 18 0.66 19 0.57 2 -0.65 20 0.47 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 29 0.36 3 -0.57 37 0.37 39 0.5 4 -0.65 40 0.5 41 0.36 42 0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 5 -0.57 6 -0.57 7 -0.53 8 -0.9 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 donor 3 11 15 16 hydrophobe 3 2 3 17 anion 3 4 5 18 anion 5 1 8 11 12 13 rings 6 21 22 23 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0006D1EA00000001 > <PUBCHEM_MMFF94_ENERGY> 64.068 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.315 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18409168801414161819 10498660 4 18339080505377758180 10670039 82 18191593162922503620 10871710 139 18122347036510352814 12156800 1 13412682570680476665 12173636 292 18269267980971326927 12788726 201 17831032582040890980 12978246 48 18336826394808818928 13122387 1 16393242488080865484 13140716 1 18267021854488114873 13583140 156 17242163544591568171 13965767 371 17822278064502477364 14081887 123 18340479058203222116 14123250 116 18411421695736845810 14787075 74 18412259515925310871 14790565 3 18198347247987892121 14840074 17 18337969908803920825 20715895 44 17829310412030657781 21524375 3 18122906421899881407 21623110 236 18412825768471504761 21864079 5 18197491818707300237 22749437 52 18337100164635117684 23227448 37 18412262878072346485 23557571 272 18269846478680232878 23559900 14 18270114591950817214 350125 39 18193842535224662540 469060 322 18047206411820863747 474 4 18040999522906218070 5048184 11 18408606946233951324 6287921 2 18124605188712427221 7808743 9 18338799021985471952 9981440 41 18263637541182466602 > <PUBCHEM_SHAPE_MULTIPOLES> 488.76 9.7 4.83 1.29 4.1 0.93 -0.11 -6.09 0.05 -1.36 -0.41 0.02 -0.17 -0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 1011.366 > <PUBCHEM_SHAPE_VOLUME> 281 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042572: AMX penicilloic acid
