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Showing structure for CHEM059893: 2-[4-(Diethylamino)styryl]-5-nitrobenzonitrile
5716455 -OEChem-09182623533D 43 44 0 0 0 0 0 0 0999 V2000 7.0142 1.6541 0.2377 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1645 -0.5358 0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5978 0.1212 -0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4868 0.5168 0.1797 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0201 -3.2874 -0.3366 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1953 0.1444 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 -1.1296 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3664 1.3462 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3768 -0.3051 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 0.6163 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 0.1888 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6652 -1.7786 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4796 2.0022 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9898 -0.2828 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 0.6387 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 0.2125 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3169 0.2268 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 0.1770 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 -0.9304 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 1.4797 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 -0.8347 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0804 0.4182 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 1.5755 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -2.2342 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2013 -0.9519 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6828 -1.8251 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3735 1.1322 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9206 2.0519 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8033 -0.6713 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2496 0.9600 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7758 -2.0121 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3054 -1.1230 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2079 -2.7123 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4940 2.2728 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9571 1.3348 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0794 2.9153 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 -0.6653 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8116 1.0079 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 0.2770 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 0.1456 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 2.3929 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 -1.7489 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 2.5683 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 22 1 0 0 0 0 5 24 3 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 15 2 0 0 0 0 10 30 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 M CHG 2 1 -1 4 1 M END > <PUBCHEM_COMPOUND_CID> 5716455 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 2 5 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.52 10 -0.15 11 0.03 14 -0.15 15 -0.15 16 -0.18 17 0.03 18 -0.18 19 0.07 2 -0.52 20 -0.15 21 -0.15 22 0.13 23 -0.15 24 0.48 29 0.15 3 -0.84 30 0.15 37 0.15 38 0.15 39 0.15 4 0.91 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.56 6 0.1 7 0.37 8 0.37 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 cation 1 5 acceptor 6 17 19 20 21 22 23 rings 6 6 9 10 11 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 005739E700000001 > <PUBCHEM_MMFF94_ENERGY> 83.612 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.602 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18343302539997602649 10835480 77 18409726219533562485 10968037 39 17632577167283393845 11089746 13 16732984245354193613 11315181 36 18060422430476717817 11719270 70 18412540999223359490 12091667 2 17822012013054084673 12107183 9 17480030687558858875 12166972 35 18334579087246335469 12236239 1 18060139820995384535 12516196 113 18412827988436788304 12596602 18 18202285788362926187 12788726 201 17060062502024709035 13073987 5 18343027649226803907 13533116 47 17560518396034504670 13631057 29 18058163007043815311 14251764 18 18335138726201308620 15183329 4 18340483379463022641 15537594 2 17704352182533111983 17844677 252 18335991926166526605 18335252 98 18410859876351866627 18681886 176 16128647578893622008 19377110 9 17845947263971881075 19489759 90 17385724703872688185 20511986 3 18058997441388665751 20645477 70 18335984177338733750 21054139 6 18272645796445494990 21065198 48 17917154879386068146 21267235 1 18201446874186733548 21315759 40 13840273589480161057 21315763 129 18113337531180408133 21623969 137 18410301328064982867 220451 1 14117523125593101421 22224240 67 18411134758432192370 23536379 177 18335420154144323561 23559900 14 18272644675769968409 300161 21 18272929414510094141 335352 9 18413113871310247038 34797466 226 15554455132533245856 3545911 37 18342739636945852134 3633792 109 18199467667236207997 4073 2 18040721406298833043 4325135 7 18412544345039540063 4340502 62 18413110580163024918 5385378 56 15864345779961153649 5758199 1 18272370906328349400 59755656 215 18336548231399073454 59755656 520 17822005441258646155 > <PUBCHEM_SHAPE_MULTIPOLES> 467.23 20.16 2.07 1 0.46 1.14 0.1 -3.52 0.24 -0.22 -0.28 1.35 -0.13 1.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 989.151 > <PUBCHEM_SHAPE_VOLUME> 261.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM059893: 2-[4-(Diethylamino)styryl]-5-nitrobenzonitrile
