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Showing structure for BMDB0064139 (Valylhistidine)
7408624 -OEChem-12282218593D 36 36 0 1 0 0 0 0 0999 V2000 -1.3158 -0.2558 -1.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -2.8855 1.3432 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2609 -3.4340 -0.8692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 1.9245 -1.4236 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2564 -0.2545 0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 0.9860 1.2326 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6659 1.8355 -0.6974 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 1.3818 -0.3361 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8299 1.0015 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 0.2095 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 -1.3615 -0.1758 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7642 -0.1778 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6361 2.1707 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 -1.1965 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6563 0.1031 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 -2.6910 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 0.6138 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 2.0302 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 2.1945 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 0.6785 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 -1.3539 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5403 1.2357 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 2.1990 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 2.7629 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5148 0.0710 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.0607 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3028 -0.4670 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0974 1.8861 2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4394 2.4852 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 3.0323 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 0.1750 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 -1.2510 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6269 -2.0298 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 0.9075 2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 0.1908 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 2.8946 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 34 1 0 0 0 0 7 17 1 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M CHG 2 2 -1 4 1 M END > <PUBCHEM_COMPOUND_CID> 7408624 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 52 78 131 130 76 133 95 15 104 111 88 115 136 14 57 44 46 98 6 11 41 40 53 113 38 137 138 109 71 63 100 69 30 3 36 112 13 92 99 89 117 67 29 116 135 8 90 86 102 108 126 45 81 54 125 43 58 74 83 28 96 107 122 124 19 51 49 2 34 60 21 31 37 121 4 65 64 128 129 84 114 16 35 85 132 106 75 9 79 118 61 25 23 101 70 87 77 12 56 7 22 18 127 24 103 32 27 73 105 93 17 80 91 119 48 10 20 94 134 82 66 110 42 39 5 68 59 26 123 55 62 47 72 97 50 33 120 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.57 10 0.57 11 0.19 14 0.18 15 -0.33 16 0.91 17 0.08 18 0.04 2 -0.9 22 0.45 23 0.45 24 0.45 3 -0.9 31 0.37 34 0.27 35 0.15 36 0.15 4 -0.85 5 -0.73 6 0.03 7 -0.57 8 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 3 2 3 16 anion 3 6 7 18 cation 3 9 12 13 hydrophobe 5 6 7 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 00710BF000000001 > <PUBCHEM_MMFF94_ENERGY> 24.7363 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.875 > <PUBCHEM_SHAPE_FINGERPRINT> 10610426 29 12613039452093860189 12173636 292 18271245022757292093 12633257 1 17970913254395572811 12841375 7 11170190913366918736 13583140 156 16443607074248147656 13764800 53 18266743669719642442 14123250 116 18129092497365735728 14787075 74 18270115863608627259 15295992 7 18273218616581324650 15309172 13 18334576845341348497 1741750 31 18341610477517580192 18186145 218 18342177726464382236 201361 129 18127701430657316681 20671657 1 18409728448484413018 21041028 32 17476364898654376738 21524375 3 18410290307088990154 21731228 192 18408318874134414610 21756936 100 18272374217379285144 22182937 141 18197218268188383288 23419403 2 17255746958528386338 23557571 272 17765149858431943782 25 1 18272376330444763180 2637199 183 18271823288923059816 31174 14 17833000347267182937 394222 165 17682354201761858639 458136 41 18266199256581579859 474 4 18340765927611565817 49207404 50 18335154071908350609 57003041 12 18411424999025652131 6049 1 17609510319481257693 633830 44 18130514028551252037 6442390 28 18341066193123151827 7364860 26 17980768138297443079 7808743 9 18192438687106241620 81228 2 17974283523765058250 9882013 296 17603873329170782185 > <PUBCHEM_SHAPE_MULTIPOLES> 332.9 6.69 3.25 1.41 0.02 2.59 0.25 -6.19 -1.3 0.14 -0.37 -0.65 -0.22 -0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 673.104 > <PUBCHEM_SHAPE_VOLUME> 196.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064139 (Valylhistidine)
