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Showing structure for FDB030197 (1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide)
440534 -OEChem-09042100303D 62 64 0 1 0 0 0 0 0999 V2000 6.9618 0.6204 0.9976 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.2852 4.0678 0.4855 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 0.1507 -1.3985 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1975 0.0877 -0.9102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 1.5229 -0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 2.7533 -2.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8412 0.7722 -0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7712 -1.1012 0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9050 -2.6730 1.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0438 2.7785 -0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2683 2.1544 1.4072 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1299 0.0562 2.2645 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1675 -0.1856 0.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -4.3938 -0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3566 4.6391 1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 3.4232 1.4214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8044 5.0667 -0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 -1.2760 -0.5787 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 -1.5438 -0.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4205 -1.6994 -1.6198 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9824 -3.0560 0.7176 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 -5.2868 1.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 1.2142 -0.3875 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9818 0.0107 -1.2081 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4796 2.2888 -0.9053 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7795 1.5170 -1.1099 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7484 -0.4432 0.7961 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1965 0.6875 -0.0586 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5424 -1.3454 0.9435 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6713 1.5189 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8811 -1.2340 -0.4242 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5903 -2.0601 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5287 1.7878 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 -1.9147 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7918 -3.1529 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 -1.4797 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 -4.2723 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 1.0541 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 0.0028 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 3.1535 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3445 1.8759 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1774 -0.1293 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9541 1.1222 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8748 -0.9671 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1600 1.0547 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9459 2.5445 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3346 -1.9560 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 1.3924 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2498 2.2356 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3430 0.7725 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 3.4046 -2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 -1.5087 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 -1.3385 -2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5067 -0.4731 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4084 -2.6447 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 -1.1889 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 -5.2435 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 -6.1052 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9937 2.3405 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6155 -0.1844 3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 5.4881 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 4.0185 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 2 0 0 0 0 3 24 1 0 0 0 0 3 26 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 23 1 0 0 0 0 5 50 1 0 0 0 0 6 25 1 0 0 0 0 6 51 1 0 0 0 0 7 30 1 0 0 0 0 8 27 1 0 0 0 0 8 54 1 0 0 0 0 9 29 1 0 0 0 0 9 55 1 0 0 0 0 10 33 1 0 0 0 0 11 59 1 0 0 0 0 12 60 1 0 0 0 0 14 37 2 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 18 24 1 0 0 0 0 18 32 1 0 0 0 0 18 34 1 0 0 0 0 19 31 1 0 0 0 0 19 36 2 3 0 0 0 20 32 1 0 0 0 0 20 36 1 0 0 0 0 20 53 1 0 0 0 0 21 34 2 0 0 0 0 21 35 1 0 0 0 0 22 37 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 30 1 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 42 1 0 0 0 0 28 33 1 0 0 0 0 28 43 1 0 0 0 0 29 31 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 35 2 0 0 0 0 33 48 1 0 0 0 0 33 49 1 0 0 0 0 34 52 1 0 0 0 0 35 37 1 0 0 0 0 36 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 440534 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 39 43 13 20 19 9 23 42 3 44 5 10 6 2 24 15 31 34 14 8 22 41 4 38 21 29 12 32 16 28 33 18 40 7 25 27 37 26 11 17 36 30 35 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 50 1 1.51 10 -0.55 11 -0.77 12 -0.77 13 -0.7 14 -0.57 15 -0.77 16 -0.77 17 -0.7 18 0.05 19 -0.7 2 1.51 20 -0.53 21 -0.57 22 -0.8 23 0.28 24 0.54 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.53 32 -0.07 33 0.28 34 0.04 35 0.14 36 0.44 37 0.72 4 -0.56 5 -0.68 50 0.4 51 0.4 52 0.15 53 0.4 54 0.4 55 0.4 56 0.06 57 0.37 58 0.37 59 0.5 6 -0.68 60 0.5 61 0.5 62 0.5 7 -0.55 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 26 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 20 donor 1 22 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 18 21 34 cation 3 19 20 36 cation 4 1 11 12 13 anion 4 2 15 16 17 anion 5 18 21 32 34 35 rings 5 3 23 24 25 26 rings 5 4 27 28 29 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 7 > <PUBCHEM_CONFORMER_ID> 0006B8D600000001 > <PUBCHEM_MMFF94_ENERGY> 21.4838 > <PUBCHEM_FEATURE_SELFOVERLAP> 132.069 > <PUBCHEM_SHAPE_FINGERPRINT> 10939801 23 18264489671421596668 11136131 41 18189329066053415074 11513181 2 17987242140630467359 12107183 9 18189046646731966306 12422481 6 18264198120208055096 13140716 1 17977384159814594790 13690498 29 10807930471072823481 14020679 6 17458902751741367234 14466204 15 18411699889707202132 14725015 67 18341610469060092625 14790565 3 18410014304185301958 15419008 145 18336539448470885360 15776043 110 18113330934474184072 21756936 100 18271522121147374694 21796203 349 16540219777700377035 23576562 1 10303517404407596795 3459 39 18131338714027631960 392239 28 18191601941614207459 4403749 210 18336252484421170244 6371009 1 18409445925235001997 7226269 152 18200591514238308328 9981440 41 18335710442351987987 > <PUBCHEM_SHAPE_MULTIPOLES> 656.2 16.28 6.49 1.48 15.79 0.09 -0.04 -8.54 -7.76 -6.09 -1.46 1.06 -0.45 -0.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 1345.405 > <PUBCHEM_SHAPE_VOLUME> 380.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB030197 (1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide)
