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Showing structure for CHEM004504: 2,4,4-Trimethylhexamethylene diisocyanate
61807 -OEChem-10091907433D 33 32 0 1 0 0 0 0 0999 V2000 5.7670 0.9427 -0.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8937 1.0770 -0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 0.6888 -0.3435 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5487 1.1533 -0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 -1.2526 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 -0.9696 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6548 -0.2649 1.0009 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3832 0.0428 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 -2.0896 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 -2.0905 -1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 -0.1368 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 1.1322 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 -0.1588 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 0.8139 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7194 1.1122 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 -0.3865 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -1.9262 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 -0.8515 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 0.5799 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 0.7089 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -2.9475 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 -2.4943 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 -1.5023 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -2.4598 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8014 -1.5029 -2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -2.9730 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6101 0.3108 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -1.1398 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 1.5999 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2242 1.1150 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7705 1.8133 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2343 -0.7813 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 -0.6569 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 11 1 0 0 0 0 3 14 2 0 0 0 0 4 13 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61807 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 25 45 49 47 22 11 58 16 32 64 3 56 48 24 46 37 63 31 52 23 42 7 38 9 50 5 2 57 36 43 29 4 55 18 60 40 12 61 1 30 35 41 34 39 53 20 17 28 14 33 21 19 27 54 51 15 26 10 6 44 8 62 59 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.49 11 0.25 13 0.25 14 0.79 15 0.79 2 -0.49 3 -0.55 4 -0.55 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 12 hydrophobe 1 3 acceptor 1 4 acceptor 3 5 9 10 hydrophobe 4 5 6 7 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 0000F16F00000019 > <PUBCHEM_MMFF94_ENERGY> 35.8582 > <PUBCHEM_FEATURE_SELFOVERLAP> 26.345 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 18408888425373526397 10354089 29 17313106354161292892 10922049 32 18343863320966373411 11796584 16 12247678266692941453 122479 349 18335701671474699235 12670543 26 17632303332774083988 12892183 10 15574989508271119857 1420 369 9583526429525531668 14252887 29 13840546199153548145 14911166 2 17775286071059857584 15048467 5 18113901571991998028 15342168 16 16154004542218646694 15775835 57 18411693271188518099 17834072 8 17346598577643889972 18186145 218 16917061183478245523 187816 3 17346882242969389369 19010151 120 10952053381035985058 19784866 140 14261351336902404703 200 152 13039191407197820210 204376 136 18186517679503644123 20602899 9 16415483774248884927 20645476 183 18334295413509619682 20671657 53 11383823896693317971 20711983 171 18335134328197060422 20871999 31 18199746011071113662 21069387 34 14189580770922541200 21119208 17 15985098613662867273 212847 35 18411693253818797080 21285901 2 17774168894500995756 21524375 3 18341041931079542147 21637258 2 12103559736705014213 22079108 93 16226051119191005240 22218785 32 17632857520793683607 22224240 67 14273459210112892528 22620623 9 17202187702892993815 22713019 99 16272208587191419396 23253445 4 14129063616427658701 23402539 116 18131346427551564060 23402655 69 18060417993395452157 293599 30 18408041814331420972 298252 57 18201995521477624747 3060560 45 17203317884507176917 3071541 37 18200592488705689951 347723 3 15482674563426583923 3759504 43 18333732450481561347 449060 50 16588022402885360034 449060 62 18339921511677270897 4990 188 16989120950706120181 76465 3 11527954443519093102 7832392 63 18263077880883947028 81539 233 18337665296605966079 > <PUBCHEM_SHAPE_MULTIPOLES> 286.99 10.49 1.83 1.11 0.58 0.87 0.1 -7.89 -2.9 1.01 -0.1 -0.53 0.3 -0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 550.331 > <PUBCHEM_SHAPE_VOLUME> 174.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004504: 2,4,4-Trimethylhexamethylene diisocyanate
