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Showing structure for BMDB0005764 (Melanostatin)
92910 -OEChem-09032121073D 44 44 0 1 0 0 0 0 0999 V2000 -1.0162 0.6528 1.5764 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 0.3290 -1.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 2.5172 0.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 1.4127 0.9895 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 -0.7952 -0.2364 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 -0.0312 0.1031 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 3.2002 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 0.4335 0.0716 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8428 1.0958 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4684 2.4643 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 2.2738 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 -1.2461 0.0142 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7791 -2.6552 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 0.1203 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 -3.7474 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -0.2443 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 -5.1175 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -3.8346 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 0.9078 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 2.2641 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 -0.4846 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 1.1987 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 0.5180 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 3.2116 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0740 2.7883 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2375 1.7691 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 3.2207 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 1.9955 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 -1.2190 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 -2.9329 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 -2.6379 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 -3.4820 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 -1.1281 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -5.0768 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 -5.8683 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 -5.4560 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -3.9892 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 -2.9309 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 -4.6712 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 -0.5445 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 0.9874 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 0.5386 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1256 2.9708 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 4.1595 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 28 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 33 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 40 1 0 0 0 0 7 20 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 14 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 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 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 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 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92910 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 35 20 15 10 21 44 50 49 46 62 82 39 70 51 33 78 19 37 6 27 68 5 74 42 2 59 48 31 29 83 77 25 8 86 47 3 43 75 22 87 76 30 85 34 81 72 63 69 7 12 56 80 58 23 45 55 32 18 54 9 13 52 67 53 40 61 65 71 28 26 79 84 36 16 24 17 41 73 11 60 38 4 57 64 66 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.57 11 0.27 12 0.36 14 0.57 16 0.57 19 0.36 2 -0.57 20 0.57 28 0.36 3 -0.57 33 0.37 4 -0.9 40 0.37 43 0.37 44 0.37 5 -0.73 6 -0.73 7 -0.8 8 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 1 7 donor 3 15 17 18 hydrophobe 5 4 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 8 > <PUBCHEM_CONFORMER_ID> 00016AEE00000001 > <PUBCHEM_MMFF94_ENERGY> 33.2696 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.747 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 17183349955175328020 11833330 49 17688308305980641931 12730499 353 18337399227967018665 12788726 201 17831000687440080378 13134695 92 17689430482272054807 13955234 65 18193845834392581459 14178000 15 17619626882591262671 14178000 22 18337383941634807332 14466204 15 18121491359356969944 1813 80 17049924789947404407 19765921 60 18202275905553273417 19784866 34 18342175544647720545 20671657 53 17405145128271654095 21041028 32 17114110962940108777 21304303 282 17836886282878131518 21524375 3 18408041827153142754 2255824 54 18126002663644109327 23558518 356 18118683460073340662 3091708 16 9191845181669311002 3187 122 16971927062554181424 474 4 18342174423497667425 59025328 239 16612458813080436087 621550 34 18335152951497022465 633830 44 18130795520528509924 6443956 14 17832146017931885518 7364860 26 18049725122466932791 7808743 9 18119534494895357644 81228 2 17832446549362133354 84936 182 18268991990314775953 90316 7 17545895183511516050 9981440 41 18410003338875462809 > <PUBCHEM_SHAPE_MULTIPOLES> 374.06 6.73 5.84 1.25 7.72 4.65 0.06 -7.09 -0.43 -8.18 0.51 0.36 0.2 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 740.853 > <PUBCHEM_SHAPE_VOLUME> 222.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0005764 (Melanostatin)
