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Showing structure for CHEM043044: 1H-Tetrazole, 5-[4'-(bromomethyl)[1,1'-biphenyl]-2-yl]-1-(triphenylmethyl)-
10053461 -OEChem-10101914523D 63 68 0 0 0 0 0 0 0999 V2000 5.1121 2.8382 -0.1004 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 0.2931 1.3379 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 1.1405 2.3762 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 -0.8717 3.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 0.4223 3.3949 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 0.7300 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 -0.2284 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 0.6439 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 2.2607 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2974 -0.9245 1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6997 -0.5268 -1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1153 -0.5501 -1.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 2.6368 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 -0.6855 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 1.7703 -1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 3.0845 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -2.0770 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 -2.3464 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7819 -1.3780 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 -0.6267 -2.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 3.9946 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1504 -1.5368 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 1.6939 -2.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 4.4422 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 -2.9269 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5071 -1.8830 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 0.4953 -2.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 4.8972 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -1.4895 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 -3.4709 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2292 -4.0489 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 -4.3208 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 -1.3701 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 -0.7837 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1195 -0.5447 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 0.0417 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3814 0.1612 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5804 1.0439 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 -0.0892 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 -1.4193 -1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 1.9797 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 -0.3864 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 2.7470 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 2.8365 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -1.6307 -2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.5375 -3.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7081 4.3502 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7303 -1.9124 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 2.5657 -2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 5.1504 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1361 -2.8576 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3554 -2.5383 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 0.4416 -3.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 5.9553 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -3.7562 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 -4.7347 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -5.2047 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 -1.9814 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 -1.0229 2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 -0.4807 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 0.5425 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3966 0.6973 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 1.1278 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 11 39 1 0 0 0 0 12 20 1 0 0 0 0 12 40 1 0 0 0 0 13 21 1 0 0 0 0 13 41 1 0 0 0 0 14 22 2 0 0 0 0 14 42 1 0 0 0 0 15 23 2 0 0 0 0 15 43 1 0 0 0 0 16 24 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 25 2 0 0 0 0 18 29 1 0 0 0 0 18 30 2 0 0 0 0 19 26 2 0 0 0 0 19 45 1 0 0 0 0 20 27 2 0 0 0 0 20 46 1 0 0 0 0 21 28 2 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 28 1 0 0 0 0 24 50 1 0 0 0 0 25 31 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 35 1 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 37 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10053461 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 58 1 -0.23 10 0.13 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.05 19 -0.15 2 0.31 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.42 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.14 38 0.37 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.69 60 0.15 61 0.15 7 -0.14 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 hydrophobe 3 2 4 10 cation 5 2 3 4 5 10 rings 6 17 18 25 30 31 32 rings 6 29 33 34 35 36 37 rings 6 7 11 14 19 22 26 rings 6 8 12 15 20 23 27 rings 6 9 13 16 21 24 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 38 > <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> 0099675500000001 > <PUBCHEM_MMFF94_ENERGY> 246.154 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.601 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18124870153682085486 10930396 42 17906695393471333000 11513181 2 18341047415937714334 11578080 2 17416427397161777161 12156800 1 15151297285190271022 12788726 201 18337661001401163328 13140716 1 18045227282374966426 133893 2 16516840020161138838 13965767 371 17391628887539189620 14955137 171 18263650739242816731 17980427 23 17749115465452451548 20600515 1 17985566668996976939 23419403 2 16531955251701346334 25265897 201 17697618601114301332 3380486 145 17902806484719564016 3493558 16 18124019140588600304 35225 105 17769680623205313283 463206 1 17974853070613815662 469060 322 18339663190911620523 57527306 92 17969205884694648943 6004065 56 18196646518284556271 6036956 94 17681561655731789236 6287921 2 18193004720328775230 > <PUBCHEM_SHAPE_MULTIPOLES> 768.04 7.23 5.49 2.43 6.53 3.59 0.36 1.12 -0.5 -3.6 -0.23 0.41 0 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1745.698 > <PUBCHEM_SHAPE_VOLUME> 408.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043044: 1H-Tetrazole, 5-[4'-(bromomethyl)[1,1'-biphenyl]-2-yl]-1-(triphenylmethyl)-
