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Showing structure for BMDB0062560 (Ile-Val-Val)
18221977 -OEChem-12262200283D 54 53 0 1 0 0 0 0 0999 V2000 0.3348 0.5441 -1.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 0.9839 1.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 -1.4246 -1.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0434 0.3677 -1.9490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 -0.8611 0.4008 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 -0.0611 0.1905 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5022 0.4911 1.4973 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -1.0253 0.7341 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4951 -2.4920 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7817 0.9135 -0.8798 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6083 0.0761 0.4163 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1463 0.7669 -0.4851 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8353 -0.1036 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 0.1395 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2153 0.8294 -1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 1.7973 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 -3.4294 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -3.0111 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 2.3697 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6844 -0.5974 -1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 2.6776 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 1.1398 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1827 -0.0906 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 -0.6679 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 -2.5450 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 0.5035 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8299 -0.9756 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 -1.4568 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6255 1.3133 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9289 1.3359 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2401 1.3741 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 2.4616 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -0.6420 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3405 -3.4965 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 -4.4404 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 -3.0753 2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8259 -4.0319 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 -2.4030 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 -3.0432 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 2.8398 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2964 2.4499 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 2.9599 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3869 -0.1340 2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4726 0.3920 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8622 -1.1398 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6298 -0.5846 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 -1.1530 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 2.1012 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 3.4717 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 3.1539 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 0.4686 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 1.9020 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 0.5647 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7195 -1.9395 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 23 1 0 0 0 0 3 54 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 28 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 11 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 12 29 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18221977 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 33 54 29 35 3 28 44 46 38 22 56 14 31 24 25 57 2 50 37 26 15 16 12 62 4 7 19 32 51 47 13 34 61 43 45 52 20 18 23 11 55 5 9 53 27 58 21 39 40 30 8 42 6 36 48 49 59 60 41 17 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 11 0.33 12 0.36 13 0.57 14 0.57 2 -0.57 23 0.66 28 0.37 3 -0.65 33 0.37 4 -0.57 43 0.36 44 0.36 5 -0.73 54 0.5 6 -0.73 7 -0.99 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 cation 1 7 donor 3 16 21 22 hydrophobe 3 3 4 23 anion 3 9 17 18 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 01160B9900000001 > <PUBCHEM_MMFF94_ENERGY> 37.233 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.034 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18333448716694924909 10764073 3 14637643707661281811 121448 382 18338788044096575203 12166972 35 15051739677408162472 12403259 415 18335711562948022737 12500047 106 18337401555760041806 12788726 201 17244999477132390058 12892183 10 13190342365906277693 12969540 114 18260823821542541271 14178342 30 17826228777469683882 14251758 9 10809611598476653851 14251764 3 18408886247714480401 14251764 30 10951775217637601077 14252887 29 8790886268057825420 17349148 13 14979688675833850092 17980427 23 15791739624442717479 1813 80 10087643718846267803 18186145 218 18272377477032278352 20197701 30 18337660996969221379 20645477 70 17418105329842428788 21033648 29 18334580156751071664 21524375 3 18410300215404507818 22393880 68 18341322298033844517 22950370 63 10375592658823667481 23402539 116 17274831216052611793 23557571 272 17603883178268932619 23559900 14 18202010966791379200 2838139 119 17604412060204613453 341906 21 17022900155472205309 633830 44 18060429001249140529 7097593 13 8502073189645927105 81228 2 17760376877891837850 84936 182 18265045830366461465 9981440 41 18113607968354470865 > <PUBCHEM_SHAPE_MULTIPOLES> 434.91 11.33 3.01 1.78 4.39 2.2 -0.05 -5.8 -4.5 -0.85 0.91 -0.1 0.02 1.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 839.665 > <PUBCHEM_SHAPE_VOLUME> 263.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062560 (Ile-Val-Val)
