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Showing structure for BMDB0063913 (Hydroxyprolyl-Valine)
61158071 -OEChem-09042101423D 34 34 0 1 0 0 0 0 0999 V2000 3.6724 1.6241 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 -0.7587 1.7293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 2.2144 -0.5085 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3674 1.9299 0.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 -1.1976 0.4762 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 -0.2186 -0.1974 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -0.7712 -0.3681 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0909 0.5178 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 0.6954 -0.6773 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9817 -0.6789 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 -0.5818 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 0.0037 0.4208 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9728 -1.0076 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 -0.7778 -1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 -2.4579 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 1.4648 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -1.5474 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 0.3785 -2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 1.3902 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1666 1.0536 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2367 -1.3254 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 -0.6437 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8189 -2.2129 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 -0.1709 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9076 -0.8592 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 -0.0603 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 2.4853 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 0.2368 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0869 -1.4728 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -0.9337 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 -2.6340 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 -3.1478 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6565 -2.7172 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 3.1390 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 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 M END > <PUBCHEM_COMPOUND_CID> 61158071 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 109 22 56 124 122 88 117 110 27 18 114 77 28 60 118 96 48 73 91 99 87 66 25 113 54 111 34 23 81 52 5 35 105 58 41 12 112 75 6 115 71 79 106 100 55 120 17 14 44 38 51 13 121 72 85 74 49 30 57 45 9 68 103 42 10 19 83 11 104 53 59 69 21 15 102 82 62 47 116 80 43 125 63 2 78 93 107 37 98 123 3 76 97 31 20 7 84 32 94 26 92 86 61 39 70 33 90 65 40 16 29 95 119 67 46 64 36 50 101 8 24 108 4 89 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.68 10 0.27 11 0.57 12 0.36 16 0.66 2 -0.57 23 0.36 26 0.37 27 0.4 3 -0.65 34 0.5 4 -0.57 5 -0.9 6 -0.73 7 0.33 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 3 13 14 15 hydrophobe 3 3 4 16 anion 5 5 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 03A532B700000001 > <PUBCHEM_MMFF94_ENERGY> 26.1029 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.884 > <PUBCHEM_SHAPE_FINGERPRINT> 11715629 250 18409449167835096300 121448 382 17749663112105081387 12162725 195 18335141998908183974 12173636 292 18411139100248405301 12491281 212 18261684709224814650 12932764 1 18340783571511122098 13296908 3 15698281105494389070 14123255 52 18192434069852432841 14144814 61 18261112963215294294 15442244 35 18263079908187547434 15775835 57 18335431114368320856 1741750 31 18129107723256688065 18186145 218 17894917308591678318 19050596 39 18410013221594904938 200 152 18334287708158955815 20279233 1 15913322455635675694 20449540 30 18041281088182600895 20525323 117 18413392029453905535 20645477 56 18341340985230749209 20645477 70 14851872648223214738 20711983 171 18271810085908482748 20871999 31 18273207591563942181 21501502 16 18410855438864380394 23402539 116 18338230565435461126 23402655 69 18186801379062248870 23419403 2 16449002567037095569 23557571 272 18060146439751218132 23559900 14 17987517018737928634 23598291 2 18116706305732132426 3082319 5 18412263930397343142 4028521 119 18186513302572981237 474 4 17822018652509177892 58051976 100 18342182111341356446 58051976 378 18343018930359297294 7615 1 18261659381649825994 7832392 63 18337958883058207052 9709674 26 18271813393113156214 > <PUBCHEM_SHAPE_MULTIPOLES> 295.83 7.36 2.07 1.14 3.51 0.45 -0.06 0.38 -1.03 -1.69 0.2 -0.33 -0.1 -0.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 589.861 > <PUBCHEM_SHAPE_VOLUME> 175.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063913 (Hydroxyprolyl-Valine)
