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Showing structure for BMDB0011179 (L-prolyl-L-phenylalanine)
5226097 -OEChem-10221920573D 37 38 0 1 0 0 0 0 0999 V2000 -1.1766 -0.5277 -1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -3.6678 0.7973 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 -3.6376 -0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 -0.5633 -0.4797 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 -1.1462 0.3785 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4196 -0.3370 0.3937 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4684 1.1338 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 1.6917 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5484 0.4702 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 -0.6654 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1053 -1.5574 -0.1585 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2519 -0.7461 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 0.7407 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 -3.0439 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 1.3193 -0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 1.4999 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 2.6930 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 2.8736 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 3.4701 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 -0.9769 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 1.6971 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 1.2176 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 2.4735 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 2.1172 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0912 0.2092 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2702 0.6147 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 -1.4941 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 -1.4097 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -1.2513 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 -0.9475 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 -1.0801 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 0.7217 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9869 1.0469 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9548 3.1574 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 3.4784 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 4.5396 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -4.6215 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 37 1 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5226097 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 109 79 81 33 38 143 75 102 136 22 46 104 40 127 76 67 9 138 37 114 69 140 23 56 128 137 142 125 119 29 53 36 94 14 8 132 57 74 86 107 92 21 141 100 126 26 80 16 63 12 103 51 64 116 98 129 20 2 97 93 96 84 41 25 89 18 30 113 115 124 106 3 87 110 139 71 6 34 52 108 83 24 95 66 62 45 90 135 32 61 130 4 120 60 72 17 43 68 118 10 85 111 134 19 112 7 15 77 13 27 82 50 133 28 88 59 58 31 99 122 78 47 105 42 65 49 35 121 91 44 70 123 11 73 55 131 48 5 117 101 54 39 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.57 10 0.57 11 0.36 12 0.14 13 -0.14 14 0.66 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 27 0.36 29 0.37 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 4 -0.9 5 -0.73 6 0.33 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 3 2 3 14 anion 5 4 6 7 8 9 rings 6 13 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 004FBE7100000001 > <PUBCHEM_MMFF94_ENERGY> 35.5747 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.731 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17903389182800989916 104564 63 17333088624944097926 10498660 4 18121779701722909021 10871710 139 17473858046782490958 12035759 4 17833300548422539524 12173636 292 17978227484811066829 12788726 201 16964069965641797170 13009979 54 17557996043461714579 13764800 53 17686057597019844456 138480 1 18266459802214311944 14178000 15 18123186809890656751 17134986 127 18265053711584028524 17357779 13 17405970874030014548 20465049 17 18269296666720267333 20510252 161 17764033862329477539 20559304 39 18342452604218163649 20645476 183 18120091946672870144 20671657 1 18342457028081938077 21041028 32 17978223868564745358 21524375 3 18271247251829566094 21665062 11 18051706451252622249 2255824 54 18410294666391254623 22802520 49 17336768067866722080 23419403 2 16763055656366285490 23558518 356 18120923164964137202 23559900 14 18338789019217610331 238 59 18337392737706860699 2637199 183 18267881638194871660 350125 39 18120377815744016122 474 4 18408601483177592097 549884 4 17845099647622877112 6442390 28 17978243968953778947 7364860 26 18340205193871922511 7808743 9 17614848847487052964 81228 2 17330565241358136858 84936 182 18341612646112347025 > <PUBCHEM_SHAPE_MULTIPOLES> 363.44 6 4.51 1.06 7.11 2.99 -0.1 -3.58 -0.81 -4.04 0.32 -0.26 -0.31 -0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 758.094 > <PUBCHEM_SHAPE_VOLUME> 206.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0011179 (L-prolyl-L-phenylalanine)
