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Showing structure for CHEM026369: Dechlorodiazepam
613843 -OEChem-10012102573D 33 35 0 0 0 0 0 0 0999 V2000 2.5138 2.9921 -0.4079 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 0.6723 -0.5793 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 1.6646 0.9105 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 -0.6727 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 -0.5728 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 0.4871 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 1.8720 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1038 1.9089 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 0.2987 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -1.9103 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 -1.7627 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3462 0.6373 -1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 -3.0634 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 -2.9917 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.6318 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 1.0552 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 -0.8082 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1629 0.8786 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 -0.0532 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 1.1280 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 2.8444 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9326 -1.9941 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 -1.7582 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 -0.0586 -2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3216 0.3404 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 1.6249 -2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -4.0154 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6537 -3.8892 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 -1.2120 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 1.7803 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 -1.5280 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 1.4652 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5076 -0.1896 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 613843 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 -0.15 11 -0.15 12 0.3 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.48 22 0.15 23 0.15 27 0.15 28 0.15 29 0.15 3 -0.7 30 0.15 31 0.15 32 0.15 33 0.15 4 0.09 5 0.12 6 0.28 7 0.31 8 0.57 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 3 acceptor 6 4 5 10 11 13 14 rings 6 9 15 16 17 18 19 rings 7 2 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00095DD300000001 > <PUBCHEM_MMFF94_ENERGY> 81.7967 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.383 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17840841028614212696 12400797 292 18342460309300114062 12553582 1 18051407371147345523 12716301 132 17762605596914823208 12730499 353 18261964037145099907 13004483 165 17253696192921637123 13583140 156 17827661162159071353 14181834 199 18187634783148607386 15375462 189 18269840826629715963 15502722 9 18408601470202999979 16752209 62 17346028958313068249 16945 1 18409736153122719266 1813 80 17908708332256906142 18186145 218 18409731802347508109 19422 9 18271525300039715199 20291156 8 18053098415498397347 20559304 39 18270673173737310475 20645477 70 18342449327764882351 20820808 20 18409447028709222544 21452121 199 17900808367244474434 21452121 99 17974004252301470178 21634736 98 18342738490068570271 21639500 275 18334008384992326879 22112679 90 17843130198879570680 221490 88 18409172112512011555 22182313 1 17908163301581653068 2255824 54 18410571773264613598 22854114 111 18410291406695361929 22907989 373 17182506629059426356 23388829 49 18050289172227270778 23402539 116 18051686651517256066 23419403 2 17607567640963633178 23598291 2 18127419959986128997 238 59 18409733984206783563 25 1 18335708264280952132 257057 1 17832979452045657090 2748010 2 17907313387487917224 3060560 45 18262232326097711660 3071541 250 18268150846776464419 312423 11 18202279196147088119 3323516 105 18339366378464517219 4409770 3 17401763524536214580 474 4 18336261344489516325 5262128 65 17845117115475825278 633830 44 18342182214837315853 6992083 37 17551522045877287345 7364860 26 18271232855115118067 7471813 234 18125424341849449487 81228 2 16821349482053657594 84936 182 18271803566064290273 9981440 41 18051399970881284744 > <PUBCHEM_SHAPE_MULTIPOLES> 375.18 6.45 3.09 1.21 6.72 0.75 -0.21 -0.84 -2.37 -3.3 0.67 -0.14 -0.12 -0.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 823.878 > <PUBCHEM_SHAPE_VOLUME> 200.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026369: Dechlorodiazepam
