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Showing structure for BMDB0063989 (Lysylphenylalanine)
151410 -OEChem-12282218423D 44 44 0 1 0 0 0 0 0999 V2000 0.2636 -0.7742 -1.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 2.5804 0.8695 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1718 3.8788 -0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 0.3596 0.4259 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 -3.0177 0.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 0.0536 -0.4117 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 -1.9770 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -1.7963 0.5024 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3182 -0.7169 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 1.5328 -0.1331 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7726 -0.9631 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -0.7061 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1273 1.7318 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6122 0.3038 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0349 0.5487 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1211 2.7773 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 0.4886 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -0.4845 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 -0.6044 -1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9309 -1.5775 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 -1.6375 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 -2.2785 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -2.7976 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 -1.5258 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 0.1064 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2799 -0.4029 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 1.4080 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1943 -1.7684 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -1.3025 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 2.6326 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 1.9266 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0705 0.3506 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 1.1095 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6022 0.6396 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 -3.7735 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -2.8818 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7773 1.2862 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 -0.4501 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5458 0.8914 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3951 -0.6757 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2614 -0.6516 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9755 -2.3821 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3642 -2.4888 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 3.4085 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 1 0 0 0 0 2 44 1 0 0 0 0 3 16 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 14 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 151410 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 89 2 5 74 87 54 37 75 9 81 59 102 90 25 35 85 21 50 36 3 63 47 92 62 56 52 77 84 49 29 24 67 6 39 96 42 97 80 33 17 22 93 43 48 68 60 71 4 28 95 88 30 7 18 66 70 76 40 19 32 83 91 26 23 69 44 64 58 101 38 100 57 8 20 73 16 86 15 99 51 12 94 72 46 82 34 27 14 61 13 45 31 11 53 65 10 79 98 78 55 41 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.57 10 0.36 12 0.57 13 0.14 14 0.27 15 -0.14 16 0.66 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 3 -0.57 32 0.37 35 0.36 36 0.36 37 0.15 38 0.15 39 0.36 4 -0.73 40 0.36 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.99 6 -0.99 8 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 2 3 16 anion 6 15 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 00024F7200000001 > <PUBCHEM_MMFF94_ENERGY> 28.6275 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.806 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18186805751402389234 10670039 82 18264222344345929004 10906281 52 18056200168413854813 11578080 2 17242718797689145989 12011746 2 18410006658642393979 12553582 1 18337672993355931947 14787075 74 18334577949469710050 15927050 60 17693096683715254284 18336668 15 18041000691105564182 19591789 44 18410854403930463824 23402539 116 18341894073765231110 23557571 272 18056481651368213116 23559900 14 18336254743594306857 34934 24 18266177223942488337 474229 33 18410012135169191150 532947 4 18268140045118838184 5486654 2 18409449176435729966 6669772 16 17834963344700865316 81228 2 17838347280950724849 9996256 80 18342458098346985574 > <PUBCHEM_SHAPE_MULTIPOLES> 399.62 11.31 3.24 1 14.15 2.38 -0.11 -3.89 -1.67 -0.24 0.36 -0.77 -0.12 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 800.822 > <PUBCHEM_SHAPE_VOLUME> 233.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063989 (Lysylphenylalanine)
