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Showing structure for CHEM044964: (R)-5-bromo-3-(1-methyl-2-pyrrolidinyl methyl)-1H-indole
15521562 -OEChem-10101916053D 34 36 0 1 0 0 0 0 0999 V2000 3.5363 3.1628 0.1782 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1769 1.0250 -0.3733 N 0 0 1 0 0 0 0 0 0 0 0 0 1.4966 -2.4894 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1349 0.0631 0.0120 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9481 -1.1403 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2948 -0.5699 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 0.9262 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -0.3075 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 -0.9613 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6811 2.3891 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 -0.2919 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -2.2991 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 -1.2807 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 1.0536 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 -0.9902 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 1.3591 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 0.3513 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5643 0.4614 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4503 -1.6441 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 -1.8856 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 -1.0066 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5138 -0.7928 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1496 1.3512 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8668 1.4291 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 0.5814 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 -0.9638 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5085 3.0712 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9758 2.4749 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 2.7468 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4413 -3.1402 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -3.3868 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 1.8399 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 -1.7742 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.5935 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 17 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15521562 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 23 34 17 3 38 36 27 22 32 16 37 30 21 14 19 29 18 9 31 26 28 11 8 20 33 39 12 2 7 5 35 6 4 10 15 25 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.11 10 0.27 12 -0.3 13 -0.15 14 -0.15 15 -0.15 16 0.11 17 -0.15 2 -0.81 3 0.03 30 0.15 31 0.27 32 0.15 33 0.15 34 0.15 4 0.27 7 0.27 8 0.18 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 hydrophobe 1 2 cation 1 3 cation 1 3 donor 5 2 4 5 6 7 rings 5 3 9 11 12 13 rings 6 11 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 00ECD71A00000001 > <PUBCHEM_MMFF94_ENERGY> 26.7018 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.613 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18187657902804561611 10465860 228 18271812267836459778 10493431 412 18122626325618274084 10608611 8 18336545997942291309 10681291 71 18267594683261903844 10980938 120 18413386510278706662 12251169 10 18261112963199638967 12390115 104 17907029722252595408 12403259 118 18339911662932451353 12633257 1 18189333472610128865 12788726 201 14214687285793043924 13140716 1 18336823208169678786 13583140 156 17242142778482454248 13675066 3 18201430364190289298 13897977 13 18338517546829179453 14026960 21 18409168843767111749 14123255 52 18268992162456378552 14223421 5 18335986380804324933 14787075 74 18057042621826962091 15219456 202 18336547106049102391 15475509 8 17915201056821052460 15775835 57 18130788996567671281 16945 1 18337936949150700518 1741750 31 18054786454142326048 18186145 218 18131635586414521654 19049666 15 17900822643831498695 19050596 39 18408889529485972699 204376 136 18341051937941651182 20681677 76 18335696088481373293 21065198 57 18336548209861004763 21065199 12 18333453118967292417 21524375 3 18201433739675848942 21652331 79 18338517546639522121 21756936 100 18055071227712254236 21864079 5 18341324569818485628 22646028 28 11458418033569455209 22854114 111 18413388726333910864 22854114 59 18411420613721702347 23559900 14 18265893553995130139 2748010 2 17836063604000460742 2838139 119 15122640658207133386 474 4 18413387652671253776 49207404 50 18335147534809844419 5104073 3 18334582334821146209 6333272 397 18411701023309120778 633830 44 18202289121030565060 7097593 13 17970333828679227970 7364860 26 18199191698033394846 7808743 9 17906733953624912224 9709674 26 18338238146527524511 > <PUBCHEM_SHAPE_MULTIPOLES> 345.83 8.23 2.9 0.89 3.23 1.03 0.02 3.97 -2.52 -1.96 0.16 0.35 -0.02 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 732.275 > <PUBCHEM_SHAPE_VOLUME> 199.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044964: (R)-5-bromo-3-(1-methyl-2-pyrrolidinyl methyl)-1H-indole
