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Showing structure for BMDB0063779 (Arginylmethionine)
7019989 -OEChem-12242200483D 43 42 0 1 0 0 0 0 0999 V2000 5.6759 1.9712 -0.1186 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 0.1736 -1.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8337 -2.4479 1.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -2.7998 -0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 -0.4138 0.2804 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 2.0144 0.9516 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8830 0.0714 0.3726 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7323 -0.5307 -1.0372 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0047 0.9556 0.6691 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 0.6384 0.6614 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9757 0.6169 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 -0.9439 -0.4743 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5977 -0.7850 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7366 0.1484 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 0.1095 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0130 -0.8221 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5014 0.6818 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -2.1370 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5215 3.3596 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1232 0.1393 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 0.0551 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 0.9869 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 1.2986 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 -1.3383 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 -1.4936 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -1.1224 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 -0.2677 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 0.9655 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -0.4043 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9846 -0.5205 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3820 -1.8532 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8258 1.0759 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0857 -0.1205 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7805 2.4271 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 2.0123 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 -3.2358 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 4.2691 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 3.5090 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7666 3.1995 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7178 -0.3984 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2280 -1.1756 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9783 1.0236 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7035 1.5155 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 36 1 0 0 0 0 4 18 2 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 16 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 20 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7019989 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 55 90 54 45 73 61 14 60 2 32 112 93 85 66 116 82 99 46 103 105 49 59 50 11 67 17 52 34 83 7 84 48 119 79 69 117 33 70 23 78 92 98 86 12 15 36 13 110 106 53 9 76 118 109 26 8 81 43 29 56 58 113 31 75 77 68 21 41 62 102 71 87 10 89 63 25 97 37 95 28 88 72 24 114 39 30 4 22 42 91 101 94 74 65 20 16 107 47 108 27 104 115 64 96 51 44 111 38 3 5 57 18 80 100 6 40 35 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.46 10 0.33 12 0.36 15 0.57 16 0.25 17 0.23 18 0.66 19 0.23 2 -0.57 20 0.55 29 0.37 3 -0.65 34 0.36 35 0.36 36 0.5 4 -0.57 40 0.4 41 0.4 42 0.4 43 0.4 5 -0.73 6 -0.99 7 -0.7 8 -0.85 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 19 hydrophobe 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 18 anion 4 7 8 9 20 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 006B1DD500000001 > <PUBCHEM_MMFF94_ENERGY> 34.0471 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.938 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18335978783344892332 10835480 77 18335419101698046381 10906281 52 17774179971416382241 10912923 1 17989212521153946107 12788726 201 17632305544724297209 12916748 109 16515687719638888293 13073987 5 18409454674610729161 13533116 47 18335985268371242242 14251764 18 18060702806479578257 14461889 52 18115310114916784875 14787075 74 18198061593780466800 15048467 5 18409167748529540781 16120349 18 18408881876218618509 18222031 100 16702301252320455939 19427546 62 18263646324300759430 20281389 69 18335705993209097353 20645477 70 18337110064434696510 21049683 118 18048575304688917248 21150785 3 18201153356369651511 21344244 78 18199734874790316112 220451 1 17918275368367522503 22224240 67 18261386806652298512 23081809 10 17917709089888059415 23532345 1 18409171047602221432 23559900 14 18410013234801833066 239999 70 18412830153606896246 255183 451 18057614157863484182 300161 21 18335699464209701191 3004659 81 18335140838956362250 34934 24 18341612667645231718 4073 2 18261396723457719107 42630746 31 18261109673565887666 4325135 7 18343021107691347428 4340502 62 18040715887539988650 5374978 207 18272365339423142306 6025842 7 18412546501092134190 621550 34 18040988553849842876 8988823 20 18334292059171433178 > <PUBCHEM_SHAPE_MULTIPOLES> 372.93 16.4 2.66 0.98 24.8 0.07 -0.05 -4.7 -0.92 -6.07 0.41 0.01 0.12 -0.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 701.85 > <PUBCHEM_SHAPE_VOLUME> 232.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063779 (Arginylmethionine)
