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Showing structure for BMDB0063781 (Arginylproline)
151003 -OEChem-12242200493D 40 40 0 1 0 0 0 0 0999 V2000 0.6357 -0.3504 1.8206 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 2.7400 1.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 2.1263 -0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0746 -0.4869 0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 -3.1004 1.2101 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4565 0.3319 0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 1.1140 1.1783 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5404 0.7502 -1.0617 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 0.5077 0.4845 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2613 0.3072 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6844 -0.2280 -1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 -1.0926 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 -0.8867 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1984 -2.0480 0.2095 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2621 -1.6614 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4069 1.8546 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 -0.4897 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -0.0906 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6987 0.7029 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2252 0.3525 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9128 -0.4540 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8489 1.2181 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3181 0.6032 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 -0.7872 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 -1.1080 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 -2.1161 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 -2.4433 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 -2.5266 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 -1.3920 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9649 -0.7637 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 0.3847 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2071 -3.9240 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -2.8094 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 0.7303 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 -0.9448 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 3.6290 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8372 1.1340 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2993 1.4071 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5016 1.0600 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2382 0.4815 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 1 0 0 0 0 2 36 1 0 0 0 0 3 16 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 18 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 19 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 151003 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 87 84 127 46 28 99 159 31 102 82 124 12 146 137 113 114 27 139 154 39 133 89 1 118 23 138 147 45 33 15 140 80 120 123 126 125 161 85 42 136 70 24 81 92 143 49 96 104 26 86 151 94 25 73 63 36 6 95 149 162 5 135 68 10 158 122 128 105 103 108 78 47 107 43 119 141 152 38 3 57 100 106 65 116 132 142 97 34 90 144 101 41 115 17 62 8 71 112 153 66 93 19 75 64 145 76 32 77 72 117 13 30 155 40 60 121 79 54 83 129 69 53 134 131 52 88 61 51 44 130 56 16 35 29 109 111 37 91 156 7 160 14 110 48 157 4 150 67 50 58 148 59 55 9 22 74 11 20 21 98 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.57 12 0.3 13 0.57 14 0.33 16 0.66 18 0.25 19 0.55 2 -0.65 3 -0.57 32 0.36 33 0.36 36 0.5 37 0.4 38 0.4 39 0.4 4 -0.66 40 0.4 5 -0.99 6 -0.7 7 -0.85 8 -0.85 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 7 donor 1 8 donor 3 2 3 16 anion 4 6 7 8 19 cation 5 4 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00024DDB00000002 > <PUBCHEM_MMFF94_ENERGY> 39.1317 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.857 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18113340787044848653 10498660 4 18337379501023745333 10906281 52 18270972340438895160 11221954 11 17903354054522114228 12363563 72 11887677298807126903 12596602 18 14345805954497722877 12633257 1 18189877868463294396 12670545 2 13758356652615385077 14528608 73 18339913854151535221 15295992 7 18335140937930059850 15342816 4 12391521879538222830 1813 80 17623284974957886119 18186145 218 18409441514007942951 20645477 70 11383531435253405047 20671657 1 18337379449184035427 21041028 32 17830440692376666090 21250096 35 8070031069205484685 21503847 285 18343585122780645389 21524375 3 18113328726080888530 22182937 141 18265051517071940219 231179 274 18408601431532470199 23402655 69 17988645215771292668 23557571 272 18051413160683807866 23558518 356 18120649403395002567 25 1 18410293609976921494 251288 83 12251904793357453458 2637199 183 18411706460896044487 3009799 131 17989212543124557310 3060560 45 18410570661000030846 347723 3 18201160949481992598 3797600 57 15574436526604451220 4463277 69 7925642106739220697 458136 41 18041284262037526907 474 4 18410007767144817997 633830 44 18343297085336278991 6442390 28 18187654647320123931 7808743 9 17823428269391942924 7832392 63 18339356482542992604 81228 2 17318167581998452418 > <PUBCHEM_SHAPE_MULTIPOLES> 348.5 9.61 2.41 1.44 13.63 0.17 -0.01 -5.4 -1.74 -1.27 0.97 -0.26 0.14 0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 698.538 > <PUBCHEM_SHAPE_VOLUME> 203.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063781 (Arginylproline)
