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Showing structure for CHEM043053: 1H-Imidazole-5-methanol, 1-[(4-bromophenyl)methyl]-2-butyl-4-chloro-
53249326 -OEChem-10101914533D 40 41 0 1 0 0 0 0 0999 V2000 5.9347 1.0207 -1.5351 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 -2.8538 1.3510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2219 -3.3952 -0.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 -0.3683 0.7484 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.8621 -0.7414 -0.8988 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 0.3642 -0.1571 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3193 1.1262 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 1.7763 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 -1.9635 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 0.3150 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -1.7339 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3846 2.5706 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9201 0.4862 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8221 -3.2362 -1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3752 3.2458 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 -0.4956 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 1.6273 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1047 -0.3362 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 1.7868 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 0.8050 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 1.0094 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 0.4569 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 1.9036 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 -0.6526 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 1.0146 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8117 2.4428 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 1.2983 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 -0.2246 2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 3.3348 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9273 1.9046 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 -4.1020 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 -3.2355 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8668 3.9441 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1172 3.8079 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9062 2.5070 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 -1.3717 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 2.4004 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4738 -4.2310 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 -1.1062 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 2.6820 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 3 38 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 8 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 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53249326 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 17 36 11 38 14 8 50 35 5 37 18 49 32 4 13 25 51 7 23 42 29 40 3 21 24 2 19 43 48 26 22 34 39 9 28 47 27 41 44 16 45 33 10 20 12 6 30 31 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.11 10 0.51 11 0.24 13 -0.14 14 0.42 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.14 20 0.11 24 0.4 3 -0.68 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.84 40 0.15 5 -0.87 6 0.74 9 -0.04 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 hydrophobe 1 15 hydrophobe 1 3 acceptor 1 3 donor 1 4 cation 1 5 cation 1 5 donor 5 4 5 6 9 11 rings 6 13 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 032C852E00000001 > <PUBCHEM_MMFF94_ENERGY> 54.7338 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.729 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 18262254265065251886 11823591 26 18335696096776363277 12173636 292 18188495807932088258 12788726 201 18192705868046331811 12895836 83 18410016533041693988 12895837 130 18115887354838810380 12954195 1 18272933847327943255 13540713 5 18188755206972537842 13836976 161 18196642996041971569 14251751 93 18410013255865102571 14251764 38 17976257164918893112 15842332 3 18042101254974233266 16752209 62 18200295723882749779 17134986 127 18338232652868603497 18785283 64 17976256833846922635 20600515 1 17107870628746092577 20645476 183 18411976932298307697 20681677 155 18408890646473147992 20871999 31 18339363071365709340 21307412 95 17772212837882917638 21524375 3 18336544906999687697 21756936 100 17749116620830510288 22393880 68 18270686471778939900 22620623 9 17846207921279044055 23402655 69 18334016099297188700 23557571 272 17985818457629392592 23558518 356 18264197183272194931 23559900 14 18057317499744657072 23598291 2 18187351152283073610 25147074 1 18115010975066522674 2637199 183 18336830788254212729 298252 57 18336829693074404593 3060560 45 18194118512601088193 394222 165 18046064861169037795 474 4 18263363582071527825 7164475 11 18268419312212813495 7832392 63 18334857246924758528 81228 2 18049429646118058993 81539 233 18192993717012712577 8272917 22 18045501911352928353 9999458 23 17897730864099491770 > <PUBCHEM_SHAPE_MULTIPOLES> 403.57 10.33 3.94 1.32 3.83 2.33 -0.03 -10.49 4.19 -6.06 0.93 0.57 0.46 -1.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 807.287 > <PUBCHEM_SHAPE_VOLUME> 244.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043053: 1H-Imidazole-5-methanol, 1-[(4-bromophenyl)methyl]-2-butyl-4-chloro-
