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Showing structure for BMDB0063777 (Arginylleucine)
6992563 -OEChem-12242200463D 45 44 0 1 0 0 0 0 0999 V2000 -0.2944 0.2074 1.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0041 -2.1312 -1.4239 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3699 -2.5317 0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -0.2063 -0.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 2.1839 -0.7597 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 0.0086 -0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7052 -0.7601 0.9211 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0097 0.8194 -0.6935 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7181 0.3669 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1739 1.4193 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 -0.7361 0.5384 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5431 0.7761 -0.5657 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9824 0.6585 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 0.2282 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0722 2.5090 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 0.7135 -1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 -0.7612 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 -1.8698 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.8944 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1063 0.0000 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 0.9148 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6044 -0.0909 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 1.9186 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3415 -1.2158 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 0.2558 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 0.9601 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 1.3498 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 -0.1313 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 -1.4770 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 -1.0316 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3393 3.2479 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5604 3.0358 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9978 2.0849 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 0.1372 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3743 1.4477 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6966 0.0519 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 -0.6601 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -1.9345 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 2.2490 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 2.6116 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 -2.8825 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6993 -0.6831 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1847 -1.4202 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9904 0.8285 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7183 1.4410 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 1 0 0 0 0 2 41 1 0 0 0 0 3 18 2 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 28 1 0 0 0 0 5 12 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 19 1 0 0 0 0 6 20 2 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 20 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 13 27 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 17 19 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6992563 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 57 24 76 121 112 100 89 63 7 123 125 111 22 45 4 10 46 130 96 79 31 47 34 82 25 42 21 132 39 13 139 17 97 90 84 104 52 55 23 29 53 80 75 68 20 11 43 33 106 66 116 94 122 27 129 74 137 81 48 65 50 134 113 78 136 58 70 133 19 92 114 126 51 6 72 62 35 85 88 118 95 102 8 28 131 30 49 71 109 12 77 5 56 91 15 87 99 135 41 103 60 115 40 18 120 101 67 16 64 119 2 117 128 32 36 73 9 26 107 105 69 59 83 110 93 38 14 61 124 44 140 54 37 3 86 127 138 108 98 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.57 11 0.36 12 0.33 14 0.57 18 0.66 19 0.25 2 -0.65 20 0.55 28 0.37 3 -0.57 39 0.36 4 -0.73 40 0.36 41 0.5 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.99 6 -0.7 7 -0.85 8 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 7 donor 1 8 donor 3 10 15 16 hydrophobe 3 2 3 18 anion 4 6 7 8 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> 006AB2B300000001 > <PUBCHEM_MMFF94_ENERGY> 34.6565 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.938 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 15984820402792989850 10906281 52 17968961720441580508 11045977 3 17417805180131734682 11315181 36 18409167731576323437 12091667 2 18187369843832714866 12236239 1 18334859420504796730 12616971 3 17313394426349877020 13288520 33 18409168848336476591 13583140 156 17418087732717786465 14251752 14 17530958039133338916 14251764 18 18334860502546554465 17093844 174 18409725166670359192 17834072 33 18340491153342940984 18186145 218 15936691561650732109 19489759 90 17418372463390737329 200 152 18113619002088445730 20621476 66 18199755743667940681 20681677 155 18334859389817585891 21315763 178 18040151808379375162 21709351 56 18409166649270932436 220451 1 18113340787087027306 23081809 10 17967816063806411038 23402539 116 18113616789969304734 23559900 14 18131344224270479096 23622692 118 18198901594931402439 300161 21 18261107457267687498 328310 630 17603878835751483556 34934 24 18335983056447020251 4214541 1 18411420622332807361 559249 180 18409445877943031547 9996256 80 9295285041309612636 > <PUBCHEM_SHAPE_MULTIPOLES> 369.08 15.97 2.13 1.07 25.63 0.34 -0.03 -1.3 0.22 -3.91 0.24 -0.56 0.03 -0.91 > <PUBCHEM_SHAPE_SELFOVERLAP> 709.093 > <PUBCHEM_SHAPE_VOLUME> 222.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063777 (Arginylleucine)
