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Showing structure for BMDB0063770 (Arginylcysteine)
71355545 -OEChem-12242200413D 37 36 0 1 0 0 0 0 0999 V2000 5.0214 1.7616 0.3159 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7979 0.3655 -1.6529 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 -1.5092 1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 -1.9690 -0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1693 0.1569 0.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 2.4282 0.6302 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3292 -0.1097 0.4067 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5373 0.5507 0.6515 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1103 -1.0875 -0.8747 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 0.9893 0.5147 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5109 0.7344 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 -0.7121 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 0.4674 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3259 -0.3270 -0.5097 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3685 -0.9814 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 0.8180 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 -1.3448 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 -0.2315 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 0.5309 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 1.4051 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5956 0.9719 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 -0.9216 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 -1.4049 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 -0.8794 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6119 -2.0340 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3883 -0.8074 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 0.2996 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 2.5867 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 2.8415 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 1.5218 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.4221 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 2.6180 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 -2.1745 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2955 1.2322 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5153 0.4709 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5399 -1.7362 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1068 -1.0954 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 32 1 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 33 1 0 0 0 0 4 17 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 15 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71355545 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 47 3 39 55 34 92 71 15 62 56 43 79 78 18 21 48 36 11 4 73 17 45 57 38 52 42 72 86 6 13 85 35 64 58 44 88 20 66 23 49 12 32 53 46 68 76 24 26 77 33 70 5 29 54 89 40 19 63 82 31 51 10 7 61 25 84 80 91 60 30 27 8 69 67 87 65 59 14 37 9 83 41 90 81 2 74 75 16 50 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.41 10 0.33 13 0.57 14 0.36 15 0.25 16 0.23 17 0.66 18 0.55 2 -0.57 27 0.37 28 0.36 29 0.36 3 -0.65 32 0.18 33 0.5 34 0.4 35 0.4 36 0.4 37 0.4 4 -0.57 5 -0.73 6 -0.99 7 -0.7 8 -0.85 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 3 3 4 17 anion 4 7 8 9 18 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0440CC9900000001 > <PUBCHEM_MMFF94_ENERGY> 31.4376 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.862 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 15051746308015131038 10447042 23 18411976966473533990 11045977 3 13973678464300591215 11287383 113 16226334810455067501 12236239 1 18412265038862843819 12516196 113 18201999949556920641 12815109 37 18343587364837814005 12916748 109 16225765216345482125 13081056 2 10735883858770639554 13533116 47 18408886209592537818 14251752 14 18187642454371719821 14251764 18 18343025515129061643 15183329 4 17168139006172178767 15242433 33 18336267924199974838 15885798 251 18342175548831599609 18222031 100 17632865234528677108 19784866 140 16226041163746703357 20281389 69 18408888413317104969 20645477 70 18260830371800560646 220451 1 18410581708003978343 22079108 93 13542456566528066597 23402539 116 17988922259017116909 23557571 272 14620534319359893441 23559900 14 18334298712418815472 2871803 45 17822011978325230602 300161 21 18411133675277520367 3004659 81 18260267426078744610 3411729 13 17487888119927026648 347723 3 15285350738885747436 34934 24 18269835479474397558 351380 3 18408319960550591994 4047638 21 10807934869013819916 4072396 5 17918276420164927455 42630746 31 18040432218225048410 4340502 62 18114459054731262712 465052 167 18131355215165512446 4990 188 15068342323934869905 5374978 207 18342454838012724632 8988823 20 18335978744505667680 > <PUBCHEM_SHAPE_MULTIPOLES> 331.77 14.96 1.79 1.02 17.28 0.17 0.09 -2.82 -0.36 -2.34 -0.38 -0.52 -0.07 -0.86 > <PUBCHEM_SHAPE_SELFOVERLAP> 629.822 > <PUBCHEM_SHAPE_VOLUME> 205.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063770 (Arginylcysteine)
