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Showing structure for CHEM045631: distidmine
3116 -OEChem-10131909023D 62 63 0 0 0 0 0 0 0999 V2000 -2.5916 -0.0678 -0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 0.8349 0.5193 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8343 -0.3280 -0.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 1.1093 -1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8254 1.7828 -0.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 2.9696 -0.3844 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2133 -3.6638 -0.4522 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5172 -2.4059 0.0974 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2900 4.1034 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 3.3360 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5332 3.2304 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 4.2583 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 2.6215 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 3.5274 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0646 2.4305 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7065 3.9089 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 0.3971 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 1.5956 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 -1.4374 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -0.5372 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2473 -2.3538 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 -1.0904 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8187 -1.9059 1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 -1.3719 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 -3.2720 1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1844 -2.7345 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 -4.1420 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 -3.2321 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 -4.6042 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8685 -2.9587 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 4.9363 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3361 4.5436 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 2.8953 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 2.5113 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5325 2.4294 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 3.8406 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 4.6807 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1729 5.1088 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 3.4124 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 2.0202 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6455 2.7605 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 4.2299 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9041 2.8519 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8967 1.7235 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3152 3.2304 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 4.7708 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 3.4388 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 4.2335 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -2.0572 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2547 -0.4969 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 -1.2107 2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 -0.9656 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9832 -3.6500 2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 -3.3951 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 -5.2154 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6961 -4.2814 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 -4.8616 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -4.1367 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -5.4981 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2403 -2.9016 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5067 -2.3799 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8451 -3.9967 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 21 1 0 0 0 0 7 27 2 0 0 0 0 7 29 1 0 0 0 0 8 22 1 0 0 0 0 8 28 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M CHG 2 7 1 8 1 M END > <PUBCHEM_COMPOUND_CID> 3116 > <PUBCHEM_CONFORMER_RMSD> 1.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 2 9 33 34 27 22 13 5 36 3 10 29 17 4 47 21 35 30 39 24 48 46 11 45 19 37 38 7 15 14 26 28 41 16 12 31 42 43 18 23 20 44 40 32 8 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.23 13 0.3 14 0.3 15 0.3 16 0.3 17 0.78 18 0.78 19 0.08 2 -0.23 20 0.08 21 0.21 22 0.21 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.21 28 0.21 29 0.49 3 -0.57 30 0.49 4 -0.57 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.66 7 -0.21 8 -0.21 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 3 acceptor 1 4 acceptor 4 9 10 11 12 hydrophobe 6 7 19 21 23 25 27 rings 6 8 20 22 24 26 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00000C2C00000001 > <PUBCHEM_MMFF94_ENERGY> 80.3047 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 10928967 22 17980781637305600148 13122387 1 17402893319477494681 14026016 164 18050284765411223570 14251757 5 18193290606642821142 144659 178 18195254308666417150 14725015 67 18269546140418615593 152267 14 18341890835613376886 16719943 64 17977946787260567890 17921350 177 18201448012105388278 19930381 70 17690555712153468915 20764821 26 18051121790049745297 20775438 99 17479687966796874463 23559900 14 18339631283130651249 325973 47 18411982438182688971 3737641 26 18050307038964265400 437795 96 18269538568211308320 463206 1 18339088086043093360 469060 322 16895689151378550530 5309563 4 17254558717402811627 6433294 58 18339359768198735697 9543594 6 15962030490018028166 > <PUBCHEM_SHAPE_MULTIPOLES> 573.98 10.29 8.31 1.37 3.83 0.92 -0.01 -3.76 -1.54 -0.67 0.66 -0.63 0.12 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 1172.295 > <PUBCHEM_SHAPE_VOLUME> 334.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045631: distidmine
